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 2wfd_1_A DATA FIRST_RESID 258 DATA SEQUENCE AXGPQEYTLL KLKVLEPYPS KLSGLKGKNI FLVAATLRPE TXFGQTNCWV DATA SEQUENCE RPDXKYIGFE TVNGDIFICT QKAARNXSYQ GFTKDNGVVP VVKELXGEEI DATA SEQUENCE LGASLSAPLT SYKVIYVLPX LTIKEDKGTG VVTSVPSDSP DDIAALRDLK DATA SEQUENCE KKQALRAKYG IRDDXVLPFE PVPVIEIPGF GNLSAVTICD ELKIQSQNDR DATA SEQUENCE EKLAEAKEKI YLKGFYEGIX LVDGFKGQKV QDVKKTIQKK XIDAGDALIY DATA SEQUENCE XE 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 258 A HA 0.000 nan 4.320 nan 0.000 0.244 258 A C 0.000 177.567 177.584 -0.029 0.000 1.274 258 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 258 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 261 P HA 0.644 nan 4.420 nan 0.000 0.286 261 P C -0.944 176.315 177.300 -0.069 0.000 1.292 261 P CA -0.683 62.382 63.100 -0.059 0.000 0.842 261 P CB 1.692 33.343 31.700 -0.081 0.000 1.207 262 Q N -0.102 119.658 119.800 -0.066 0.000 2.222 262 Q HA 0.190 4.530 4.340 -0.001 0.000 0.252 262 Q C -0.277 175.604 176.000 -0.197 0.000 0.926 262 Q CA -0.574 55.129 55.803 -0.165 0.000 0.899 262 Q CB 1.108 29.680 28.738 -0.277 0.000 1.250 262 Q HN 0.423 nan 8.270 nan 0.000 0.441 263 E N 2.926 122.979 120.200 -0.245 0.000 2.180 263 E HA 0.116 4.465 4.350 -0.001 0.000 0.283 263 E C -1.472 174.955 176.600 -0.288 0.000 1.061 263 E CA -0.063 56.237 56.400 -0.167 0.000 0.861 263 E CB 0.401 30.038 29.700 -0.106 0.000 1.056 263 E HN 0.502 nan 8.360 nan 0.000 0.407 264 Y N 1.194 121.498 120.300 0.006 0.000 2.549 264 Y HA 0.264 4.813 4.550 -0.001 0.000 0.339 264 Y C 0.381 176.340 175.900 0.099 0.000 1.053 264 Y CA -0.823 57.313 58.100 0.061 0.000 1.105 264 Y CB 2.079 40.620 38.460 0.135 0.000 1.258 264 Y HN 0.248 nan 8.280 nan 0.000 0.478 265 T N 3.393 118.094 114.554 0.245 0.000 2.744 265 T HA 0.343 4.693 4.350 -0.001 0.000 0.291 265 T C -1.044 173.739 174.700 0.138 0.000 0.957 265 T CA -0.444 61.747 62.100 0.151 0.000 1.002 265 T CB 0.465 69.378 68.868 0.074 0.000 0.919 265 T HN 0.294 nan 8.240 nan 0.000 0.468 266 L N 5.389 126.674 121.223 0.103 0.000 2.264 266 L HA 0.476 4.816 4.340 -0.001 0.000 0.287 266 L C -0.877 175.936 176.870 -0.096 0.000 1.039 266 L CA -0.584 54.250 54.840 -0.010 0.000 0.829 266 L CB 0.117 42.162 42.059 -0.023 0.000 1.211 266 L HN 0.474 nan 8.230 nan 0.000 0.427 267 L N 4.780 125.942 121.223 -0.102 0.000 2.436 267 L HA 0.304 4.643 4.340 -0.001 0.000 0.265 267 L C 0.356 177.116 176.870 -0.184 0.000 1.168 267 L CA 0.344 55.112 54.840 -0.121 0.000 0.815 267 L CB 0.393 42.401 42.059 -0.084 0.000 1.109 267 L HN 0.463 nan 8.230 nan 0.000 0.462 268 K N 4.182 124.467 120.400 -0.191 0.000 2.334 268 K HA 0.446 4.765 4.320 -0.001 0.000 0.265 268 K C -1.261 175.361 176.600 0.035 0.000 1.039 268 K CA -0.344 55.819 56.287 -0.207 0.000 0.920 268 K CB 0.813 32.990 32.500 -0.537 0.000 1.160 268 K HN 0.427 nan 8.250 nan 0.000 0.451 269 L N 3.591 124.877 121.223 0.106 0.000 2.255 269 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 269 L C 0.197 177.181 176.870 0.190 0.000 1.046 269 L CA -0.639 54.264 54.840 0.104 0.000 0.816 269 L CB 0.641 42.691 42.059 -0.014 0.000 1.197 269 L HN 0.402 nan 8.230 nan 0.000 0.427 270 K N 2.947 123.445 120.400 0.163 0.000 2.312 270 K HA 0.306 4.625 4.320 -0.001 0.000 0.287 270 K C -0.557 175.933 176.600 -0.183 0.000 1.062 270 K CA -0.562 55.657 56.287 -0.113 0.000 0.934 270 K CB 1.103 33.544 32.500 -0.100 0.000 1.027 270 K HN 0.337 nan 8.250 nan 0.000 0.478 271 V N 6.705 126.443 119.914 -0.293 0.000 2.479 271 V HA 0.057 4.177 4.120 -0.001 0.000 0.281 271 V C 0.378 176.404 176.094 -0.113 0.000 1.031 271 V CA -0.072 62.073 62.300 -0.258 0.000 1.038 271 V CB 0.273 31.827 31.823 -0.448 0.000 0.981 271 V HN 0.682 nan 8.190 nan 0.000 0.478 272 L N 3.526 124.750 121.223 0.002 0.000 2.334 272 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 272 L C 0.327 177.340 176.870 0.238 0.000 1.036 272 L CA -0.731 54.168 54.840 0.099 0.000 0.807 272 L CB 1.603 43.659 42.059 -0.004 0.000 1.231 272 L HN 0.555 nan 8.230 nan 0.000 0.438 273 E N 3.978 124.256 120.200 0.129 0.000 2.384 273 E HA 0.123 4.473 4.350 -0.001 0.000 0.266 273 E C -2.216 174.390 176.600 0.011 0.000 1.012 273 E CA -1.063 55.306 56.400 -0.052 0.000 0.901 273 E CB 0.508 30.064 29.700 -0.240 0.000 0.967 273 E HN 0.151 nan 8.360 nan 0.000 0.435 274 P HA 0.106 nan 4.420 nan 0.000 0.287 274 P C -1.039 176.354 177.300 0.155 0.000 1.294 274 P CA -0.329 62.786 63.100 0.025 0.000 0.776 274 P CB 0.210 31.929 31.700 0.033 0.000 0.889 275 Y N 4.032 124.316 120.300 -0.027 0.000 2.457 275 Y HA 0.150 4.700 4.550 -0.001 0.000 0.341 275 Y C -1.112 174.778 175.900 -0.018 0.000 1.240 275 Y CA -2.518 55.562 58.100 -0.033 0.000 1.437 275 Y CB -0.988 37.447 38.460 -0.042 0.000 1.328 275 Y HN 0.380 nan 8.280 nan 0.000 0.588 276 P HA 0.058 nan 4.420 nan 0.000 0.274 276 P C 0.502 177.843 177.300 0.069 0.000 1.246 276 P CA -0.102 63.039 63.100 0.068 0.000 0.795 276 P CB 0.815 32.525 31.700 0.017 0.000 1.006 277 S N 0.515 116.244 115.700 0.048 0.000 2.423 277 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 277 S C 1.442 176.065 174.600 0.037 0.000 1.014 277 S CA 0.715 58.941 58.200 0.044 0.000 0.965 277 S CB -0.557 62.663 63.200 0.033 0.000 0.785 277 S HN 0.301 nan 8.310 nan 0.000 0.495 278 K N 1.154 121.569 120.400 0.025 0.000 2.288 278 K HA 0.222 4.542 4.320 -0.001 0.000 0.201 278 K C 1.382 177.992 176.600 0.017 0.000 1.048 278 K CA 0.521 56.819 56.287 0.019 0.000 0.956 278 K CB -0.336 32.171 32.500 0.011 0.000 0.746 278 K HN 0.497 nan 8.250 nan 0.000 0.461 279 L N 1.354 122.587 121.223 0.017 0.000 2.653 279 L HA 0.048 4.387 4.340 -0.001 0.000 0.231 279 L C 1.836 178.768 176.870 0.103 0.000 1.153 279 L CA -0.023 54.825 54.840 0.012 0.000 0.933 279 L CB -0.231 41.770 42.059 -0.097 0.000 1.175 279 L HN 0.058 nan 8.230 nan 0.000 0.473 280 S N -0.090 115.666 115.700 0.093 0.000 2.382 280 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 280 S C 2.027 176.672 174.600 0.075 0.000 1.027 280 S CA 1.163 59.420 58.200 0.095 0.000 0.991 280 S CB -0.709 62.523 63.200 0.053 0.000 0.823 280 S HN 0.456 nan 8.310 nan 0.000 0.469 281 G N 1.124 109.956 108.800 0.054 0.000 2.509 281 G HA2 0.109 4.069 3.960 -0.001 0.000 0.218 281 G HA3 0.109 4.069 3.960 -0.001 0.000 0.218 281 G C 1.199 176.125 174.900 0.043 0.000 1.124 281 G CA 0.446 45.569 45.100 0.038 0.000 0.776 281 G HN 0.547 nan 8.290 nan 0.000 0.547 282 L N -0.154 121.108 121.223 0.066 0.000 2.607 282 L HA 0.238 4.577 4.340 -0.001 0.000 0.228 282 L C 1.050 178.008 176.870 0.146 0.000 1.123 282 L CA -0.244 54.636 54.840 0.067 0.000 0.890 282 L CB 0.146 42.218 42.059 0.022 0.000 1.103 282 L HN -0.021 nan 8.230 nan 0.000 0.468 283 K N 0.614 121.111 120.400 0.161 0.000 2.527 283 K HA 0.095 4.414 4.320 -0.001 0.000 0.278 283 K C 1.250 177.869 176.600 0.033 0.000 0.981 283 K CA 1.028 57.369 56.287 0.091 0.000 1.009 283 K CB 0.352 32.821 32.500 -0.052 0.000 0.895 283 K HN 0.264 nan 8.250 nan 0.000 0.493 284 G N 2.289 111.083 108.800 -0.009 0.000 2.336 284 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.233 284 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.233 284 G C -0.004 174.905 174.900 0.014 0.000 1.053 284 G CA 0.115 45.207 45.100 -0.014 0.000 0.625 284 G HN 0.532 nan 8.290 nan 0.000 0.511 285 K N 1.020 121.447 120.400 0.045 0.000 2.118 285 K HA 0.408 4.728 4.320 -0.001 0.000 0.264 285 K C -0.091 176.508 176.600 -0.001 0.000 1.000 285 K CA -0.691 55.604 56.287 0.013 0.000 0.929 285 K CB 0.460 32.957 32.500 -0.006 0.000 1.021 285 K HN 0.177 nan 8.250 nan 0.000 0.463 286 N N 2.568 121.232 118.700 -0.059 0.000 2.411 286 N HA 0.169 4.908 4.740 -0.001 0.000 0.259 286 N C -0.649 174.687 175.510 -0.291 0.000 1.103 286 N CA 0.206 53.152 53.050 -0.173 0.000 0.954 286 N CB 0.585 39.030 38.487 -0.070 0.000 1.085 286 N HN 0.322 nan 8.380 nan 0.000 0.485 287 I N 2.722 122.997 120.570 -0.493 0.000 2.474 287 I HA 0.437 4.606 4.170 -0.001 0.000 0.294 287 I C -0.799 174.938 176.117 -0.634 0.000 1.005 287 I CA -0.713 60.328 61.300 -0.431 0.000 1.113 287 I CB 1.101 38.843 38.000 -0.430 0.000 1.289 287 I HN 0.205 nan 8.210 nan 0.000 0.436 288 F N 5.251 125.192 119.950 -0.014 0.000 2.547 288 F HA 0.490 5.016 4.527 -0.001 0.000 0.316 288 F C -0.023 175.770 175.800 -0.013 0.000 1.121 288 F CA -0.654 57.355 58.000 0.014 0.000 0.911 288 F CB 1.535 40.613 39.000 0.130 0.000 1.179 288 F HN 0.120 nan 8.300 nan 0.000 0.443 289 L N 3.005 124.276 121.223 0.079 0.000 2.452 289 L HA 0.529 4.868 4.340 -0.001 0.000 0.267 289 L C -0.390 176.468 176.870 -0.020 0.000 1.188 289 L CA -0.699 54.145 54.840 0.007 0.000 0.821 289 L CB 1.171 43.194 42.059 -0.059 0.000 1.102 289 L HN 0.390 nan 8.230 nan 0.000 0.470 290 V N 1.695 121.558 119.914 -0.085 0.000 2.612 290 V HA 0.767 4.886 4.120 -0.001 0.000 0.301 290 V C -0.690 175.307 176.094 -0.160 0.000 1.059 290 V CA -0.216 61.957 62.300 -0.212 0.000 0.886 290 V CB 1.791 33.348 31.823 -0.444 0.000 1.007 290 V HN 0.895 nan 8.190 nan 0.000 0.426 291 A N 4.912 127.642 122.820 -0.150 0.000 2.475 291 A HA 1.009 5.329 4.320 -0.001 0.000 0.301 291 A C -0.426 177.103 177.584 -0.092 0.000 1.059 291 A CA -0.083 51.895 52.037 -0.100 0.000 0.710 291 A CB 1.958 20.931 19.000 -0.046 0.000 1.288 291 A HN 1.600 nan 8.150 nan 0.000 0.408 292 A N 0.547 123.323 122.820 -0.073 0.000 2.306 292 A HA 0.915 5.234 4.320 -0.001 0.000 0.330 292 A C 0.040 177.660 177.584 0.060 0.000 1.146 292 A CA -0.208 51.824 52.037 -0.009 0.000 0.827 292 A CB 1.303 20.254 19.000 -0.082 0.000 1.178 292 A HN 1.433 nan 8.150 nan 0.000 0.490 293 T N 0.407 115.056 114.554 0.159 0.000 2.853 293 T HA 0.466 4.816 4.350 -0.001 0.000 0.311 293 T C -0.090 174.727 174.700 0.195 0.000 1.307 293 T CA -0.489 61.706 62.100 0.159 0.000 1.019 293 T CB 0.778 69.691 68.868 0.075 0.000 1.264 293 T HN 0.447 nan 8.240 nan 0.000 0.497 294 L N 1.839 123.123 121.223 0.101 0.000 2.640 294 L HA 0.426 4.765 4.340 -0.001 0.000 0.230 294 L C 1.053 177.904 176.870 -0.032 0.000 1.123 294 L CA 0.140 54.971 54.840 -0.014 0.000 0.900 294 L CB 0.143 42.139 42.059 -0.105 0.000 1.146 294 L HN 0.344 nan 8.230 nan 0.000 0.484 295 R N 0.664 121.166 120.500 0.003 0.000 2.681 295 R HA 0.199 4.539 4.340 -0.001 0.000 0.277 295 R C -1.941 174.386 176.300 0.046 0.000 1.563 295 R CA -1.061 55.057 56.100 0.029 0.000 1.673 295 R CB 0.854 31.161 30.300 0.012 0.000 1.258 295 R HN -0.079 nan 8.270 nan 0.000 0.650 296 P HA -0.171 nan 4.420 nan 0.000 0.226 296 P C 1.039 178.349 177.300 0.016 0.000 1.153 296 P CA 1.026 64.133 63.100 0.012 0.000 0.777 296 P CB 0.391 32.092 31.700 0.001 0.000 0.794 297 E N 1.215 121.448 120.200 0.056 0.000 2.153 297 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 297 E C 0.829 177.538 176.600 0.182 0.000 0.988 297 E CA 1.024 57.481 56.400 0.097 0.000 0.811 297 E CB -1.585 28.150 29.700 0.058 0.000 0.746 297 E HN 0.292 nan 8.360 nan 0.000 0.466 301 G N 1.366 110.332 108.800 0.276 0.000 4.222 301 G HA2 0.275 4.234 3.960 -0.001 0.000 0.301 301 G HA3 0.275 4.234 3.960 -0.001 0.000 0.301 301 G C -0.164 174.862 174.900 0.210 0.000 1.171 301 G CA -0.067 45.183 45.100 0.249 0.000 0.937 301 G HN 0.058 nan 8.290 nan 0.000 0.557 302 Q N 0.231 120.131 119.800 0.165 0.000 2.332 302 Q HA 0.248 4.588 4.340 -0.001 0.000 0.263 302 Q C 1.204 177.231 176.000 0.045 0.000 0.979 302 Q CA 0.579 56.424 55.803 0.071 0.000 0.885 302 Q CB 1.170 29.915 28.738 0.011 0.000 1.218 302 Q HN 0.376 nan 8.270 nan 0.000 0.405 303 T N -1.751 112.729 114.554 -0.123 0.000 2.955 303 T HA 0.100 4.449 4.350 -0.001 0.000 0.251 303 T C 0.438 174.749 174.700 -0.648 0.000 1.002 303 T CA 0.015 61.897 62.100 -0.363 0.000 0.970 303 T CB 0.278 69.006 68.868 -0.233 0.000 1.091 303 T HN 0.734 nan 8.240 nan 0.000 0.495 304 N N -0.777 117.604 118.700 -0.531 0.000 3.465 304 N HA 0.267 5.007 4.740 -0.001 0.000 0.332 304 N C -1.765 173.380 175.510 -0.608 0.000 1.492 304 N CA -0.499 52.162 53.050 -0.649 0.000 0.867 304 N CB 1.036 39.028 38.487 -0.825 0.000 1.899 304 N HN 0.175 nan 8.380 nan 0.000 0.502 305 C N -1.493 117.394 119.300 -0.689 0.000 2.973 305 C HA 0.802 5.261 4.460 -0.001 0.000 0.329 305 C C -1.287 173.237 174.990 -0.777 0.000 1.327 305 C CA -0.354 58.329 59.018 -0.558 0.000 1.632 305 C CB 1.131 28.688 27.740 -0.306 0.000 2.098 305 C HN 0.715 nan 8.230 nan 0.000 0.469 306 W N 0.721 121.980 121.300 -0.068 0.000 2.915 306 W HA 0.740 5.399 4.660 -0.001 0.000 0.337 306 W C -0.827 175.659 176.519 -0.055 0.000 1.102 306 W CA -0.580 56.730 57.345 -0.059 0.000 1.224 306 W CB 1.522 30.962 29.460 -0.033 0.000 1.416 306 W HN 0.305 nan 8.180 nan 0.000 0.503 307 V N 2.467 122.506 119.914 0.208 0.000 3.048 307 V HA 0.489 4.609 4.120 -0.001 0.000 0.303 307 V C -0.944 175.203 176.094 0.089 0.000 1.214 307 V CA -1.314 61.032 62.300 0.078 0.000 0.984 307 V CB 2.507 34.234 31.823 -0.160 0.000 1.054 307 V HN 0.535 nan 8.190 nan 0.000 0.430 308 R N 3.917 124.524 120.500 0.179 0.000 2.288 308 R HA 0.411 4.750 4.340 -0.001 0.000 0.326 308 R C -1.994 174.360 176.300 0.091 0.000 0.959 308 R CA -1.707 54.454 56.100 0.102 0.000 0.834 308 R CB 2.031 32.396 30.300 0.109 0.000 1.157 308 R HN 0.414 nan 8.270 nan 0.000 0.470 309 P HA -0.191 nan 4.420 nan 0.000 0.218 309 P C -0.583 176.751 177.300 0.056 0.000 1.154 309 P CA 1.444 64.512 63.100 -0.053 0.000 0.872 309 P CB 0.172 31.768 31.700 -0.173 0.000 0.790 313 Y N 1.199 121.509 120.300 0.017 0.000 2.654 313 Y HA 0.745 5.294 4.550 -0.001 0.000 0.327 313 Y C -0.226 175.700 175.900 0.043 0.000 1.122 313 Y CA -1.116 57.002 58.100 0.029 0.000 1.227 313 Y CB 1.144 39.618 38.460 0.024 0.000 1.370 313 Y HN 0.412 nan 8.280 nan 0.000 0.528 314 I N -0.325 120.398 120.570 0.254 0.000 2.827 314 I HA 0.583 4.752 4.170 -0.001 0.000 0.298 314 I C -0.488 175.770 176.117 0.234 0.000 1.235 314 I CA -0.434 60.983 61.300 0.195 0.000 1.021 314 I CB 2.418 40.512 38.000 0.156 0.000 1.259 314 I HN 0.633 nan 8.210 nan 0.000 0.427 315 G N 4.991 113.898 108.800 0.178 0.000 2.372 315 G HA2 0.662 4.621 3.960 -0.001 0.000 0.323 315 G HA3 0.662 4.621 3.960 -0.001 0.000 0.323 315 G C -1.337 173.688 174.900 0.210 0.000 1.152 315 G CA -0.349 44.835 45.100 0.141 0.000 0.906 315 G HN 0.524 nan 8.290 nan 0.000 0.460 316 F N 0.364 120.347 119.950 0.054 0.000 2.613 316 F HA 0.724 5.250 4.527 -0.001 0.000 0.310 316 F C -0.376 175.416 175.800 -0.015 0.000 1.085 316 F CA -1.546 56.471 58.000 0.027 0.000 0.945 316 F CB 1.560 40.587 39.000 0.045 0.000 1.298 316 F HN 0.618 nan 8.300 nan 0.000 0.455 317 E N 1.157 121.375 120.200 0.029 0.000 2.216 317 E HA 0.519 4.868 4.350 -0.001 0.000 0.279 317 E C -0.478 176.072 176.600 -0.083 0.000 0.997 317 E CA -0.705 55.613 56.400 -0.137 0.000 0.817 317 E CB 1.701 31.366 29.700 -0.059 0.000 1.096 317 E HN 0.823 nan 8.360 nan 0.000 0.393 318 T N -0.417 113.958 114.554 -0.297 0.000 2.852 318 T HA 0.122 4.471 4.350 -0.001 0.000 0.281 318 T C 1.339 175.977 174.700 -0.104 0.000 0.993 318 T CA -0.531 61.434 62.100 -0.224 0.000 0.933 318 T CB 0.988 69.498 68.868 -0.596 0.000 1.187 318 T HN 0.294 nan 8.240 nan 0.000 0.559 319 V N 2.254 122.135 119.914 -0.054 0.000 2.324 319 V HA -0.173 3.947 4.120 -0.001 0.000 0.250 319 V C 2.416 178.478 176.094 -0.054 0.000 1.060 319 V CA 2.353 64.637 62.300 -0.026 0.000 1.042 319 V CB -1.068 30.752 31.823 -0.004 0.000 0.650 319 V HN 1.021 nan 8.190 nan 0.000 0.450 320 N N -0.554 118.087 118.700 -0.098 0.000 2.235 320 N HA 0.177 4.917 4.740 -0.001 0.000 0.209 320 N C 1.234 176.693 175.510 -0.084 0.000 1.122 320 N CA 1.033 54.035 53.050 -0.079 0.000 0.845 320 N CB 0.987 39.427 38.487 -0.079 0.000 1.004 320 N HN 0.485 nan 8.380 nan 0.000 0.499 321 G N 0.284 109.018 108.800 -0.110 0.000 2.299 321 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 321 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 321 G C -0.286 174.539 174.900 -0.126 0.000 1.027 321 G CA 0.191 45.234 45.100 -0.096 0.000 0.619 321 G HN 0.472 nan 8.290 nan 0.000 0.513 322 D N 1.032 121.348 120.400 -0.141 0.000 2.515 322 D HA 0.365 5.005 4.640 -0.001 0.000 0.232 322 D C 1.011 177.118 176.300 -0.322 0.000 1.157 322 D CA 1.036 54.957 54.000 -0.132 0.000 0.871 322 D CB 0.734 41.491 40.800 -0.072 0.000 1.200 322 D HN 0.940 nan 8.370 nan 0.000 0.466 323 I N -0.788 119.630 120.570 -0.254 0.000 2.465 323 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 323 I C -1.150 174.809 176.117 -0.263 0.000 1.014 323 I CA -0.814 60.264 61.300 -0.371 0.000 1.093 323 I CB 1.035 38.904 38.000 -0.217 0.000 1.267 323 I HN -0.100 nan 8.210 nan 0.000 0.431 324 F N 6.370 126.036 119.950 -0.474 0.000 2.399 324 F HA 0.606 5.132 4.527 -0.001 0.000 0.328 324 F C 0.263 175.938 175.800 -0.208 0.000 1.084 324 F CA -1.250 56.548 58.000 -0.336 0.000 1.053 324 F CB 1.447 40.183 39.000 -0.439 0.000 1.209 324 F HN 0.326 nan 8.300 nan 0.000 0.502 325 I N 2.858 123.530 120.570 0.171 0.000 2.406 325 I HA 0.565 4.734 4.170 -0.001 0.000 0.290 325 I C -0.503 175.736 176.117 0.204 0.000 0.999 325 I CA -0.348 61.047 61.300 0.158 0.000 1.124 325 I CB 1.243 39.273 38.000 0.049 0.000 1.289 325 I HN 0.763 nan 8.210 nan 0.000 0.441 326 C N 1.257 120.741 119.300 0.306 0.000 3.253 326 C HA 0.517 4.976 4.460 -0.001 0.000 0.361 326 C C 0.097 175.225 174.990 0.230 0.000 1.498 326 C CA -0.819 58.374 59.018 0.291 0.000 1.163 326 C CB 0.983 28.826 27.740 0.172 0.000 1.687 326 C HN 0.676 nan 8.230 nan 0.000 0.430 327 T N 0.658 115.233 114.554 0.033 0.000 2.860 327 T HA 0.192 4.542 4.350 -0.001 0.000 0.299 327 T C 0.871 175.551 174.700 -0.033 0.000 1.045 327 T CA 0.257 62.294 62.100 -0.106 0.000 1.071 327 T CB 0.759 69.520 68.868 -0.178 0.000 0.985 327 T HN 0.852 nan 8.240 nan 0.000 0.537 328 Q N 0.667 120.434 119.800 -0.055 0.000 2.167 328 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 328 Q C 2.257 178.203 176.000 -0.089 0.000 0.970 328 Q CA 1.260 57.025 55.803 -0.065 0.000 0.855 328 Q CB -0.048 28.660 28.738 -0.050 0.000 0.911 328 Q HN 0.678 nan 8.270 nan 0.000 0.438 329 K N -0.255 120.102 120.400 -0.072 0.000 2.057 329 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 329 K C 1.852 178.427 176.600 -0.042 0.000 1.049 329 K CA 1.285 57.540 56.287 -0.054 0.000 0.931 329 K CB -0.199 32.272 32.500 -0.049 0.000 0.714 329 K HN 0.228 nan 8.250 nan 0.000 0.440 330 A N 0.944 123.741 122.820 -0.040 0.000 1.898 330 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 330 A C 2.344 179.900 177.584 -0.047 0.000 1.181 330 A CA 1.683 53.715 52.037 -0.009 0.000 0.620 330 A CB -0.862 18.116 19.000 -0.037 0.000 0.819 330 A HN 0.489 nan 8.150 nan 0.000 0.442 331 A N 0.203 122.942 122.820 -0.136 0.000 1.865 331 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 331 A C 2.164 179.525 177.584 -0.372 0.000 1.191 331 A CA 2.397 54.181 52.037 -0.422 0.000 0.623 331 A CB -0.567 17.969 19.000 -0.774 0.000 0.826 331 A HN 0.500 nan 8.150 nan 0.000 0.444 332 R N 0.862 121.205 120.500 -0.261 0.000 2.112 332 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 332 R C 1.200 177.427 176.300 -0.122 0.000 1.137 332 R CA 1.856 57.832 56.100 -0.206 0.000 0.944 332 R CB -1.222 29.028 30.300 -0.082 0.000 0.857 332 R HN 0.614 nan 8.270 nan 0.000 0.435 336 Y N 3.803 124.078 120.300 -0.041 0.000 2.462 336 Y HA 0.422 4.971 4.550 -0.001 0.000 0.293 336 Y C 1.506 177.388 175.900 -0.029 0.000 1.195 336 Y CA 0.475 58.556 58.100 -0.032 0.000 1.276 336 Y CB 0.106 38.537 38.460 -0.049 0.000 1.082 336 Y HN 0.709 nan 8.280 nan 0.000 0.514 337 Q N -1.830 118.019 119.800 0.080 0.000 2.139 337 Q HA 0.427 4.766 4.340 -0.001 0.000 0.301 337 Q C 0.837 176.970 176.000 0.221 0.000 0.874 337 Q CA 0.121 55.974 55.803 0.083 0.000 1.116 337 Q CB 0.570 29.294 28.738 -0.022 0.000 1.278 337 Q HN 0.241 nan 8.270 nan 0.000 0.426 338 G N 0.589 109.529 108.800 0.234 0.000 2.176 338 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.253 338 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.253 338 G C 0.211 175.344 174.900 0.389 0.000 0.979 338 G CA 0.250 45.513 45.100 0.270 0.000 0.641 338 G HN 0.370 nan 8.290 nan 0.000 0.530 339 F N 2.113 122.145 119.950 0.138 0.000 2.259 339 F HA 0.177 4.703 4.527 -0.001 0.000 0.298 339 F C 2.192 178.085 175.800 0.156 0.000 1.088 339 F CA 1.508 59.623 58.000 0.192 0.000 1.358 339 F CB -0.532 38.655 39.000 0.312 0.000 1.040 339 F HN 0.389 nan 8.300 nan 0.000 0.505 340 T N -3.216 111.524 114.554 0.309 0.000 2.945 340 T HA 0.284 4.634 4.350 -0.001 0.000 0.286 340 T C 1.028 175.792 174.700 0.107 0.000 1.025 340 T CA -0.795 61.421 62.100 0.193 0.000 1.039 340 T CB 2.453 71.413 68.868 0.154 0.000 1.068 340 T HN 0.034 nan 8.240 nan 0.000 0.497 341 K N 0.536 120.978 120.400 0.071 0.000 2.063 341 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 341 K C -0.395 176.229 176.600 0.039 0.000 1.048 341 K CA 1.543 57.856 56.287 0.044 0.000 0.928 341 K CB -0.145 32.372 32.500 0.028 0.000 0.713 341 K HN 0.733 nan 8.250 nan 0.000 0.442 342 D N -0.075 120.344 120.400 0.031 0.000 2.498 342 D HA 0.125 4.764 4.640 -0.001 0.000 0.247 342 D C -1.225 175.076 176.300 0.002 0.000 1.070 342 D CA -0.608 53.404 54.000 0.020 0.000 0.842 342 D CB 1.181 41.988 40.800 0.012 0.000 1.361 342 D HN 0.116 nan 8.370 nan 0.000 0.484 343 N N 1.303 120.013 118.700 0.016 0.000 2.447 343 N HA 0.159 4.899 4.740 -0.001 0.000 0.263 343 N C 0.748 176.212 175.510 -0.076 0.000 1.226 343 N CA 0.812 53.866 53.050 0.006 0.000 0.906 343 N CB 0.477 39.016 38.487 0.087 0.000 1.060 343 N HN 0.717 nan 8.380 nan 0.000 0.468 344 G N 2.391 110.984 108.800 -0.346 0.000 2.176 344 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.252 344 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.252 344 G C -0.406 174.323 174.900 -0.284 0.000 1.024 344 G CA 0.259 44.998 45.100 -0.602 0.000 0.755 344 G HN 0.532 nan 8.290 nan 0.000 0.507 345 V N 0.157 119.948 119.914 -0.204 0.000 2.419 345 V HA 0.495 4.615 4.120 -0.001 0.000 0.287 345 V C 0.189 176.221 176.094 -0.102 0.000 1.017 345 V CA -0.856 61.377 62.300 -0.113 0.000 0.844 345 V CB 1.972 33.766 31.823 -0.049 0.000 1.011 345 V HN 0.267 nan 8.190 nan 0.000 0.429 346 V N 7.077 126.917 119.914 -0.123 0.000 2.288 346 V HA 0.318 4.438 4.120 -0.001 0.000 0.266 346 V C -2.167 173.921 176.094 -0.011 0.000 1.048 346 V CA -1.613 60.611 62.300 -0.127 0.000 0.842 346 V CB 1.258 32.920 31.823 -0.268 0.000 1.064 346 V HN 0.739 nan 8.190 nan 0.000 0.472 347 P HA 0.188 nan 4.420 nan 0.000 0.273 347 P C -0.268 177.109 177.300 0.130 0.000 1.319 347 P CA -0.029 63.119 63.100 0.080 0.000 0.885 347 P CB 0.514 32.260 31.700 0.076 0.000 1.015 348 V N 4.474 124.443 119.914 0.091 0.000 2.508 348 V HA -0.007 4.112 4.120 -0.001 0.000 0.281 348 V C 1.552 177.697 176.094 0.085 0.000 1.041 348 V CA 0.218 62.585 62.300 0.112 0.000 1.016 348 V CB 1.308 33.173 31.823 0.069 0.000 0.984 348 V HN 0.318 nan 8.190 nan 0.000 0.478 349 V N 3.269 123.237 119.914 0.091 0.000 3.379 349 V HA 0.300 4.419 4.120 -0.001 0.000 0.249 349 V C 0.456 176.577 176.094 0.045 0.000 1.184 349 V CA 0.435 62.766 62.300 0.052 0.000 1.106 349 V CB 0.023 31.865 31.823 0.031 0.000 0.826 349 V HN 0.800 nan 8.190 nan 0.000 0.465 350 K N 0.327 120.762 120.400 0.058 0.000 2.557 350 K HA 0.494 4.813 4.320 -0.001 0.000 0.257 350 K C -1.173 175.467 176.600 0.067 0.000 0.933 350 K CA -0.303 56.014 56.287 0.050 0.000 0.820 350 K CB 2.441 34.962 32.500 0.034 0.000 1.330 350 K HN 0.103 nan 8.250 nan 0.000 0.432 351 E N 2.065 122.299 120.200 0.058 0.000 2.319 351 E HA 0.607 4.956 4.350 -0.001 0.000 0.268 351 E C -0.610 176.032 176.600 0.069 0.000 1.050 351 E CA -0.335 56.104 56.400 0.066 0.000 0.878 351 E CB 0.963 30.693 29.700 0.050 0.000 1.066 351 E HN 0.357 nan 8.360 nan 0.000 0.406 355 E N 1.065 121.246 120.200 -0.031 0.000 2.114 355 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 355 E C 1.912 178.509 176.600 -0.004 0.000 1.008 355 E CA 1.484 57.884 56.400 -0.001 0.000 0.810 355 E CB -0.093 29.655 29.700 0.080 0.000 0.739 355 E HN 0.610 nan 8.360 nan 0.000 0.456 356 E N 0.075 120.271 120.200 -0.007 0.000 2.409 356 E HA -0.111 4.238 4.350 -0.001 0.000 0.198 356 E C 1.808 178.386 176.600 -0.038 0.000 1.024 356 E CA 0.755 57.151 56.400 -0.007 0.000 0.861 356 E CB 0.009 29.713 29.700 0.007 0.000 0.788 356 E HN 0.505 nan 8.360 nan 0.000 0.521 357 I N -2.862 117.657 120.570 -0.085 0.000 4.240 357 I HA 0.180 4.349 4.170 -0.001 0.000 0.331 357 I C 0.212 176.271 176.117 -0.097 0.000 1.381 357 I CA -0.503 60.733 61.300 -0.106 0.000 1.136 357 I CB 0.308 38.204 38.000 -0.172 0.000 1.137 357 I HN -0.169 nan 8.210 nan 0.000 0.411 358 L N 3.566 124.739 121.223 -0.083 0.000 2.578 358 L HA 0.153 4.492 4.340 -0.001 0.000 0.279 358 L C 1.471 178.331 176.870 -0.017 0.000 1.227 358 L CA 1.616 56.419 54.840 -0.062 0.000 0.900 358 L CB 0.242 42.270 42.059 -0.051 0.000 1.144 358 L HN 0.654 nan 8.230 nan 0.000 0.496 359 G N 2.044 110.842 108.800 -0.004 0.000 2.199 359 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.254 359 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.254 359 G C 0.462 175.442 174.900 0.134 0.000 0.982 359 G CA -0.026 45.103 45.100 0.048 0.000 0.632 359 G HN 1.013 nan 8.290 nan 0.000 0.529 360 A N 0.310 123.164 122.820 0.056 0.000 2.520 360 A HA 0.587 4.907 4.320 -0.001 0.000 0.235 360 A C 0.926 178.533 177.584 0.039 0.000 1.065 360 A CA 1.210 53.270 52.037 0.040 0.000 0.764 360 A CB 0.277 19.246 19.000 -0.051 0.000 1.002 360 A HN 1.157 nan 8.150 nan 0.000 0.502 361 S N 0.657 116.352 115.700 -0.008 0.000 2.537 361 S HA 0.582 5.052 4.470 -0.001 0.000 0.275 361 S C -0.347 174.131 174.600 -0.204 0.000 1.272 361 S CA -0.213 57.857 58.200 -0.216 0.000 1.050 361 S CB 0.286 63.402 63.200 -0.140 0.000 0.961 361 S HN 0.498 nan 8.310 nan 0.000 0.496 362 L N 2.293 123.345 121.223 -0.284 0.000 2.431 362 L HA 0.499 4.838 4.340 -0.001 0.000 0.266 362 L C -0.170 176.613 176.870 -0.146 0.000 0.978 362 L CA -0.650 54.080 54.840 -0.183 0.000 0.822 362 L CB 2.285 44.238 42.059 -0.177 0.000 1.310 362 L HN 0.687 nan 8.230 nan 0.000 0.409 363 S N 1.774 117.428 115.700 -0.076 0.000 2.474 363 S HA 0.745 5.214 4.470 -0.001 0.000 0.320 363 S C -0.220 174.378 174.600 -0.004 0.000 1.067 363 S CA -0.581 57.602 58.200 -0.030 0.000 1.127 363 S CB 1.190 64.387 63.200 -0.004 0.000 0.971 363 S HN 0.656 nan 8.310 nan 0.000 0.472 364 A N 5.045 127.855 122.820 -0.017 0.000 2.304 364 A HA 0.830 5.149 4.320 -0.001 0.000 0.301 364 A C -2.468 175.112 177.584 -0.008 0.000 1.132 364 A CA -1.876 50.151 52.037 -0.017 0.000 0.819 364 A CB -0.057 18.916 19.000 -0.046 0.000 1.094 364 A HN 0.670 nan 8.150 nan 0.000 0.492 365 P HA 0.445 nan 4.420 nan 0.000 0.274 365 P C 0.894 178.140 177.300 -0.090 0.000 1.246 365 P CA -0.236 62.837 63.100 -0.044 0.000 0.795 365 P CB 0.535 32.197 31.700 -0.064 0.000 1.006 366 L N -3.551 117.609 121.223 -0.105 0.000 3.530 366 L HA -0.304 4.035 4.340 -0.001 0.000 0.357 366 L C 1.131 178.015 176.870 0.024 0.000 2.051 366 L CA 1.983 56.704 54.840 -0.198 0.000 2.804 366 L CB -2.674 38.954 42.059 -0.719 0.000 1.640 366 L HN 0.509 nan 8.230 nan 0.000 0.757 367 T N 0.915 115.493 114.554 0.040 0.000 2.939 367 T HA 0.077 4.427 4.350 -0.001 0.000 0.312 367 T C 1.332 176.136 174.700 0.175 0.000 1.064 367 T CA 0.737 62.934 62.100 0.161 0.000 1.136 367 T CB 0.890 69.859 68.868 0.168 0.000 1.035 367 T HN 0.555 nan 8.240 nan 0.000 0.538 368 S N 3.349 119.149 115.700 0.167 0.000 2.461 368 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 368 S C 0.541 175.140 174.600 -0.003 0.000 1.005 368 S CA 0.179 58.409 58.200 0.050 0.000 0.942 368 S CB -0.412 62.764 63.200 -0.040 0.000 0.776 368 S HN 0.757 nan 8.310 nan 0.000 0.514 369 Y N 3.023 123.392 120.300 0.116 0.000 2.637 369 Y HA 0.282 4.831 4.550 -0.001 0.000 0.350 369 Y C 1.468 177.424 175.900 0.094 0.000 1.069 369 Y CA -0.382 57.798 58.100 0.135 0.000 1.397 369 Y CB 0.380 38.998 38.460 0.263 0.000 1.163 369 Y HN 0.107 nan 8.280 nan 0.000 0.527 370 K N 1.584 122.091 120.400 0.178 0.000 2.209 370 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 370 K C -0.243 176.406 176.600 0.083 0.000 1.048 370 K CA 0.787 57.137 56.287 0.104 0.000 0.940 370 K CB 0.178 32.716 32.500 0.064 0.000 0.729 370 K HN 0.290 nan 8.250 nan 0.000 0.451 371 V N 2.051 122.036 119.914 0.118 0.000 2.623 371 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 371 V C -0.510 175.592 176.094 0.014 0.000 1.054 371 V CA -1.003 61.292 62.300 -0.009 0.000 0.882 371 V CB 1.624 33.401 31.823 -0.076 0.000 1.002 371 V HN 0.114 nan 8.190 nan 0.000 0.424 372 I N 1.311 121.762 120.570 -0.199 0.000 3.002 372 I HA 0.800 4.969 4.170 -0.001 0.000 0.310 372 I C -1.460 174.342 176.117 -0.525 0.000 1.087 372 I CA -0.958 60.136 61.300 -0.342 0.000 1.017 372 I CB 2.361 40.159 38.000 -0.336 0.000 1.226 372 I HN 0.459 nan 8.210 nan 0.000 0.443 373 Y N 1.851 121.925 120.300 -0.376 0.000 2.587 373 Y HA 0.619 5.169 4.550 -0.001 0.000 0.337 373 Y C -0.087 175.618 175.900 -0.325 0.000 1.065 373 Y CA -1.107 56.833 58.100 -0.266 0.000 1.126 373 Y CB 1.983 40.324 38.460 -0.199 0.000 1.279 373 Y HN 0.272 nan 8.280 nan 0.000 0.489 374 V N 3.775 123.649 119.914 -0.066 0.000 2.488 374 V HA 0.197 4.317 4.120 -0.001 0.000 0.277 374 V C -0.444 175.566 176.094 -0.141 0.000 1.046 374 V CA -0.145 62.064 62.300 -0.153 0.000 0.986 374 V CB 0.428 32.176 31.823 -0.125 0.000 0.989 374 V HN 0.429 nan 8.190 nan 0.000 0.475 375 L N 8.248 129.347 121.223 -0.208 0.000 2.323 375 L HA 0.700 5.039 4.340 -0.001 0.000 0.265 375 L C -2.221 174.711 176.870 0.103 0.000 1.012 375 L CA -1.656 53.127 54.840 -0.094 0.000 0.820 375 L CB 2.331 44.254 42.059 -0.227 0.000 1.334 375 L HN 0.408 nan 8.230 nan 0.000 0.427 379 T N -0.335 114.181 114.554 -0.063 0.000 3.226 379 T HA 0.655 5.005 4.350 -0.001 0.000 0.378 379 T C -0.553 174.111 174.700 -0.060 0.000 1.380 379 T CA -0.159 61.910 62.100 -0.052 0.000 1.396 379 T CB 0.625 69.460 68.868 -0.055 0.000 1.044 379 T HN 0.007 nan 8.240 nan 0.000 0.586 380 I N 2.231 122.780 120.570 -0.034 0.000 2.412 380 I HA 0.446 4.615 4.170 -0.001 0.000 0.296 380 I C 0.158 176.260 176.117 -0.025 0.000 0.987 380 I CA -1.020 60.267 61.300 -0.021 0.000 1.180 380 I CB 1.987 39.999 38.000 0.020 0.000 1.340 380 I HN 0.301 nan 8.210 nan 0.000 0.455 381 K N 5.107 125.491 120.400 -0.028 0.000 2.159 381 K HA 0.211 4.530 4.320 -0.001 0.000 0.266 381 K C 0.526 177.100 176.600 -0.043 0.000 0.975 381 K CA -0.540 55.728 56.287 -0.032 0.000 0.865 381 K CB 1.450 33.935 32.500 -0.026 0.000 1.087 381 K HN 0.606 nan 8.250 nan 0.000 0.446 382 E N 1.403 121.571 120.200 -0.054 0.000 2.494 382 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 382 E C 0.074 176.644 176.600 -0.050 0.000 1.074 382 E CA 0.432 56.790 56.400 -0.069 0.000 0.867 382 E CB 0.226 29.873 29.700 -0.087 0.000 0.924 382 E HN 0.553 nan 8.360 nan 0.000 0.502 383 D N 2.882 123.260 120.400 -0.037 0.000 2.087 383 D HA -0.119 4.520 4.640 -0.001 0.000 0.210 383 D C 0.773 177.057 176.300 -0.027 0.000 0.973 383 D CA 1.421 55.404 54.000 -0.028 0.000 0.882 383 D CB 0.076 40.863 40.800 -0.021 0.000 1.019 383 D HN 0.272 nan 8.370 nan 0.000 0.450 384 K N -0.818 119.567 120.400 -0.026 0.000 2.127 384 K HA 0.494 4.813 4.320 -0.001 0.000 0.240 384 K C 0.598 177.169 176.600 -0.049 0.000 1.024 384 K CA -0.313 55.953 56.287 -0.035 0.000 0.918 384 K CB 1.007 33.491 32.500 -0.026 0.000 1.108 384 K HN 0.318 nan 8.250 nan 0.000 0.485 385 G N -0.228 108.527 108.800 -0.075 0.000 2.796 385 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.571 385 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.571 385 G C 0.380 175.248 174.900 -0.054 0.000 1.370 385 G CA -0.046 45.005 45.100 -0.082 0.000 0.856 385 G HN 1.059 nan 8.290 nan 0.000 0.538 386 T N -2.422 112.086 114.554 -0.077 0.000 3.086 386 T HA 0.476 4.826 4.350 -0.001 0.000 0.250 386 T C 2.440 177.137 174.700 -0.005 0.000 1.074 386 T CA 1.599 63.651 62.100 -0.080 0.000 0.988 386 T CB 0.235 69.017 68.868 -0.143 0.000 0.988 386 T HN 2.812 nan 8.240 nan 0.000 0.530 387 G N 0.958 109.763 108.800 0.008 0.000 2.363 387 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.238 387 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.238 387 G C 0.108 175.169 174.900 0.268 0.000 1.062 387 G CA 0.023 45.160 45.100 0.061 0.000 0.629 387 G HN 0.757 nan 8.290 nan 0.000 0.514 388 V N 2.089 122.138 119.914 0.225 0.000 2.385 388 V HA 0.578 4.697 4.120 -0.001 0.000 0.269 388 V C 0.592 176.744 176.094 0.097 0.000 1.043 388 V CA -0.531 61.858 62.300 0.150 0.000 0.906 388 V CB 1.497 33.357 31.823 0.062 0.000 0.995 388 V HN 0.359 nan 8.190 nan 0.000 0.467 389 V N 3.829 123.834 119.914 0.152 0.000 2.547 389 V HA 0.364 4.483 4.120 -0.001 0.000 0.299 389 V C 0.600 176.800 176.094 0.177 0.000 1.040 389 V CA -0.390 62.018 62.300 0.180 0.000 0.913 389 V CB 1.919 33.894 31.823 0.253 0.000 0.992 389 V HN 0.906 nan 8.190 nan 0.000 0.449 390 T N 2.363 116.991 114.554 0.125 0.000 2.900 390 T HA 0.219 4.568 4.350 -0.001 0.000 0.307 390 T C 0.118 174.901 174.700 0.139 0.000 1.065 390 T CA 0.173 62.313 62.100 0.066 0.000 1.105 390 T CB 0.767 69.666 68.868 0.051 0.000 0.979 390 T HN 0.774 nan 8.240 nan 0.000 0.544 391 S N 2.776 118.478 115.700 0.003 0.000 2.746 391 S HA 0.522 4.991 4.470 -0.001 0.000 0.273 391 S C -1.185 173.448 174.600 0.054 0.000 1.172 391 S CA -0.689 57.553 58.200 0.069 0.000 1.116 391 S CB 0.387 63.451 63.200 -0.226 0.000 1.057 391 S HN 0.540 nan 8.310 nan 0.000 0.483 392 V N 8.344 128.336 119.914 0.131 0.000 2.289 392 V HA 0.395 4.514 4.120 -0.001 0.000 0.272 392 V C -1.647 174.544 176.094 0.162 0.000 1.026 392 V CA -1.426 60.954 62.300 0.133 0.000 0.807 392 V CB 1.342 33.246 31.823 0.135 0.000 1.044 392 V HN 0.626 nan 8.190 nan 0.000 0.443 393 P HA -0.031 nan 4.420 nan 0.000 0.236 393 P C 1.479 178.861 177.300 0.137 0.000 1.177 393 P CA 0.754 63.949 63.100 0.158 0.000 0.773 393 P CB 0.412 32.208 31.700 0.160 0.000 0.878 394 S N 0.320 116.106 115.700 0.143 0.000 2.383 394 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 394 S C 1.111 175.788 174.600 0.129 0.000 1.030 394 S CA 1.729 60.009 58.200 0.134 0.000 1.002 394 S CB -1.013 62.274 63.200 0.145 0.000 0.829 394 S HN 0.138 nan 8.310 nan 0.000 0.467 395 D N -0.034 120.455 120.400 0.148 0.000 2.500 395 D HA 0.248 4.888 4.640 -0.001 0.000 0.218 395 D C -0.093 176.327 176.300 0.200 0.000 1.140 395 D CA 0.086 54.185 54.000 0.165 0.000 0.830 395 D CB 0.880 41.788 40.800 0.181 0.000 1.055 395 D HN 0.341 nan 8.370 nan 0.000 0.512 396 S N 1.067 116.881 115.700 0.190 0.000 2.474 396 S HA 0.297 4.766 4.470 -0.001 0.000 0.321 396 S C -1.951 172.719 174.600 0.118 0.000 1.080 396 S CA -1.663 56.668 58.200 0.218 0.000 1.106 396 S CB 1.366 64.713 63.200 0.245 0.000 0.984 396 S HN -0.187 nan 8.310 nan 0.000 0.464 397 P HA -0.042 nan 4.420 nan 0.000 0.223 397 P C 0.570 177.861 177.300 -0.015 0.000 1.151 397 P CA 0.898 63.982 63.100 -0.027 0.000 0.787 397 P CB 0.144 31.772 31.700 -0.120 0.000 0.788 398 D N 0.129 120.531 120.400 0.004 0.000 2.224 398 D HA -0.111 4.528 4.640 -0.001 0.000 0.205 398 D C 1.240 177.514 176.300 -0.043 0.000 0.965 398 D CA 0.977 54.954 54.000 -0.039 0.000 0.852 398 D CB -0.097 40.677 40.800 -0.044 0.000 0.947 398 D HN 0.194 nan 8.370 nan 0.000 0.494 399 D N 1.058 121.501 120.400 0.073 0.000 2.137 399 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 399 D C 2.428 178.846 176.300 0.196 0.000 0.970 399 D CA 0.289 54.412 54.000 0.206 0.000 0.837 399 D CB -0.071 40.928 40.800 0.332 0.000 0.981 399 D HN 0.292 nan 8.370 nan 0.000 0.475 400 I N 0.396 121.042 120.570 0.125 0.000 2.226 400 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 400 I C 2.367 178.521 176.117 0.062 0.000 1.100 400 I CA 1.085 62.446 61.300 0.102 0.000 1.374 400 I CB -1.564 36.479 38.000 0.072 0.000 1.057 400 I HN -0.171 nan 8.210 nan 0.000 0.413 401 A N 1.902 124.731 122.820 0.014 0.000 1.903 401 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 401 A C 2.644 180.209 177.584 -0.031 0.000 1.191 401 A CA 3.061 55.086 52.037 -0.020 0.000 0.638 401 A CB -1.119 17.849 19.000 -0.053 0.000 0.823 401 A HN 0.593 nan 8.150 nan 0.000 0.451 402 A N -0.820 121.950 122.820 -0.083 0.000 1.873 402 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 402 A C 2.263 179.888 177.584 0.068 0.000 1.186 402 A CA 1.481 53.423 52.037 -0.158 0.000 0.616 402 A CB -0.670 17.960 19.000 -0.618 0.000 0.823 402 A HN 0.539 nan 8.150 nan 0.000 0.442 403 L N -0.762 120.591 121.223 0.218 0.000 1.970 403 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 403 L C 2.852 179.811 176.870 0.148 0.000 1.071 403 L CA 1.774 56.772 54.840 0.263 0.000 0.751 403 L CB -0.376 41.826 42.059 0.238 0.000 0.889 403 L HN 0.380 nan 8.230 nan 0.000 0.432 404 R N -0.216 120.346 120.500 0.104 0.000 2.136 404 R HA -0.278 4.061 4.340 -0.001 0.000 0.242 404 R C 1.890 178.227 176.300 0.062 0.000 1.131 404 R CA 2.319 58.462 56.100 0.072 0.000 0.937 404 R CB -0.765 29.565 30.300 0.049 0.000 0.863 404 R HN 0.434 nan 8.270 nan 0.000 0.435 405 D N 0.165 120.594 120.400 0.048 0.000 2.149 405 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 405 D C 1.845 178.180 176.300 0.057 0.000 1.001 405 D CA 1.248 55.269 54.000 0.036 0.000 0.849 405 D CB -0.103 40.702 40.800 0.008 0.000 0.939 405 D HN 0.218 nan 8.370 nan 0.000 0.449 406 L N 0.004 121.280 121.223 0.088 0.000 2.068 406 L HA -0.051 4.289 4.340 -0.001 0.000 0.204 406 L C 2.273 179.191 176.870 0.079 0.000 1.076 406 L CA 0.844 55.743 54.840 0.099 0.000 0.753 406 L CB -0.349 41.794 42.059 0.141 0.000 0.910 406 L HN -0.072 nan 8.230 nan 0.000 0.439 407 K N 0.166 120.615 120.400 0.083 0.000 2.218 407 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 407 K C 2.117 178.748 176.600 0.052 0.000 1.046 407 K CA 1.112 57.441 56.287 0.069 0.000 0.933 407 K CB 0.022 32.567 32.500 0.076 0.000 0.728 407 K HN 0.200 nan 8.250 nan 0.000 0.454 408 K N 1.169 121.598 120.400 0.047 0.000 1.991 408 K HA -0.024 4.295 4.320 -0.001 0.000 0.207 408 K C 0.584 177.203 176.600 0.031 0.000 1.045 408 K CA 1.259 57.567 56.287 0.035 0.000 0.937 408 K CB -0.069 32.448 32.500 0.030 0.000 0.720 408 K HN 0.109 nan 8.250 nan 0.000 0.438 409 K N 2.100 122.521 120.400 0.034 0.000 2.263 409 K HA 0.196 4.515 4.320 -0.001 0.000 0.272 409 K C 1.038 177.655 176.600 0.029 0.000 1.033 409 K CA -0.130 56.173 56.287 0.028 0.000 0.884 409 K CB 1.480 33.995 32.500 0.026 0.000 1.107 409 K HN 0.098 nan 8.250 nan 0.000 0.460 410 Q N 1.458 121.270 119.800 0.020 0.000 2.033 410 Q HA -0.087 4.252 4.340 -0.001 0.000 0.196 410 Q C 2.128 178.134 176.000 0.009 0.000 0.970 410 Q CA 1.245 57.058 55.803 0.017 0.000 0.828 410 Q CB -0.142 28.603 28.738 0.011 0.000 0.895 410 Q HN 0.788 nan 8.270 nan 0.000 0.440 411 A N 1.455 124.274 122.820 -0.001 0.000 1.986 411 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 411 A C 2.013 179.580 177.584 -0.028 0.000 1.171 411 A CA 1.242 53.269 52.037 -0.017 0.000 0.640 411 A CB -0.738 18.250 19.000 -0.020 0.000 0.811 411 A HN 0.301 nan 8.150 nan 0.000 0.451 412 L N -1.948 119.273 121.223 -0.004 0.000 2.478 412 L HA -0.022 4.317 4.340 -0.001 0.000 0.223 412 L C 2.588 179.493 176.870 0.058 0.000 1.140 412 L CA 0.710 55.556 54.840 0.010 0.000 0.842 412 L CB -0.502 41.583 42.059 0.042 0.000 0.953 412 L HN 0.398 nan 8.230 nan 0.000 0.452 413 R N 0.198 120.731 120.500 0.055 0.000 2.128 413 R HA 0.101 4.441 4.340 -0.001 0.000 0.211 413 R C 2.464 178.794 176.300 0.049 0.000 1.067 413 R CA 0.925 57.078 56.100 0.089 0.000 1.010 413 R CB -0.140 30.199 30.300 0.065 0.000 0.922 413 R HN 0.232 nan 8.270 nan 0.000 0.457 414 A N 1.556 124.376 122.820 -0.001 0.000 2.019 414 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 414 A C 1.773 179.312 177.584 -0.075 0.000 1.164 414 A CA 1.271 53.294 52.037 -0.024 0.000 0.644 414 A CB -0.215 18.769 19.000 -0.027 0.000 0.805 414 A HN 0.177 nan 8.150 nan 0.000 0.449 415 K N -1.494 118.805 120.400 -0.168 0.000 2.074 415 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 415 K C 1.148 177.514 176.600 -0.391 0.000 1.048 415 K CA 2.037 58.106 56.287 -0.364 0.000 0.926 415 K CB -0.308 31.816 32.500 -0.628 0.000 0.713 415 K HN 0.741 nan 8.250 nan 0.000 0.444 416 Y N -0.675 119.632 120.300 0.012 0.000 2.458 416 Y HA 0.203 4.753 4.550 0.001 0.000 0.256 416 Y C 0.801 176.704 175.900 0.004 0.000 1.159 416 Y CA -0.160 57.947 58.100 0.012 0.000 1.261 416 Y CB 1.216 39.688 38.460 0.020 0.000 1.119 416 Y HN 0.131 nan 8.280 nan 0.000 0.524 417 G N 2.091 110.948 108.800 0.095 0.000 2.385 417 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.294 417 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.294 417 G C -0.611 174.317 174.900 0.047 0.000 1.070 417 G CA -0.191 44.942 45.100 0.054 0.000 1.172 417 G HN 0.349 nan 8.290 nan 0.000 0.516 418 I N 0.355 120.949 120.570 0.040 0.000 2.436 418 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 418 I C 0.899 177.002 176.117 -0.024 0.000 1.010 418 I CA -1.008 60.295 61.300 0.005 0.000 1.098 418 I CB 1.602 39.622 38.000 0.034 0.000 1.266 418 I HN 0.201 nan 8.210 nan 0.000 0.434 419 R N 3.290 123.746 120.500 -0.074 0.000 2.582 419 R HA 0.104 4.444 4.340 -0.001 0.000 0.271 419 R C 0.321 176.585 176.300 -0.061 0.000 1.078 419 R CA -0.518 55.538 56.100 -0.074 0.000 1.127 419 R CB 0.776 31.010 30.300 -0.110 0.000 1.038 419 R HN 0.536 nan 8.270 nan 0.000 0.500 420 D N 1.073 121.454 120.400 -0.032 0.000 2.149 420 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 420 D C -0.001 176.290 176.300 -0.015 0.000 0.990 420 D CA 1.330 55.324 54.000 -0.010 0.000 0.839 420 D CB -0.187 40.611 40.800 -0.004 0.000 0.948 420 D HN 0.502 nan 8.370 nan 0.000 0.460 424 L N 2.195 123.504 121.223 0.142 0.000 2.017 424 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 424 L C -0.255 176.659 176.870 0.073 0.000 1.073 424 L CA 2.299 57.195 54.840 0.094 0.000 0.745 424 L CB -1.550 40.539 42.059 0.050 0.000 0.894 424 L HN 0.423 nan 8.230 nan 0.000 0.432 425 P HA -0.136 nan 4.420 nan 0.000 0.239 425 P C 0.066 177.279 177.300 -0.145 0.000 1.184 425 P CA 0.799 63.831 63.100 -0.112 0.000 0.760 425 P CB -0.158 31.397 31.700 -0.242 0.000 0.884 426 F N 1.391 121.357 119.950 0.027 0.000 2.390 426 F HA 0.218 4.744 4.527 -0.001 0.000 0.361 426 F C 1.075 176.902 175.800 0.045 0.000 1.124 426 F CA -0.355 57.604 58.000 -0.068 0.000 1.149 426 F CB 0.626 39.462 39.000 -0.273 0.000 1.160 426 F HN -0.272 nan 8.300 nan 0.000 0.501 427 E N 5.140 125.553 120.200 0.354 0.000 2.191 427 E HA 0.305 4.655 4.350 -0.001 0.000 0.274 427 E C -2.384 174.403 176.600 0.311 0.000 0.948 427 E CA -2.390 54.174 56.400 0.274 0.000 0.802 427 E CB 1.167 30.995 29.700 0.213 0.000 1.137 427 E HN 0.211 nan 8.360 nan 0.000 0.397 428 P HA -0.028 nan 4.420 nan 0.000 0.262 428 P C -0.292 177.132 177.300 0.206 0.000 1.182 428 P CA 0.109 63.330 63.100 0.203 0.000 0.761 428 P CB 0.393 32.183 31.700 0.150 0.000 0.795 429 V N 6.473 126.521 119.914 0.223 0.000 2.350 429 V HA 0.223 4.342 4.120 -0.001 0.000 0.276 429 V C -2.023 174.155 176.094 0.140 0.000 1.028 429 V CA -2.059 60.346 62.300 0.175 0.000 0.860 429 V CB 1.072 33.012 31.823 0.195 0.000 0.990 429 V HN 0.457 nan 8.190 nan 0.000 0.453 430 P HA 0.080 nan 4.420 nan 0.000 0.262 430 P C 0.427 177.779 177.300 0.087 0.000 1.199 430 P CA 0.472 63.626 63.100 0.091 0.000 0.763 430 P CB 0.838 32.578 31.700 0.067 0.000 0.790 431 V N 4.165 124.140 119.914 0.102 0.000 3.090 431 V HA 0.228 4.347 4.120 -0.001 0.000 0.237 431 V C 0.864 177.004 176.094 0.077 0.000 1.209 431 V CA 0.703 63.064 62.300 0.101 0.000 1.209 431 V CB 0.066 31.985 31.823 0.159 0.000 0.971 431 V HN 0.378 nan 8.190 nan 0.000 0.477 432 I N 0.543 121.165 120.570 0.087 0.000 2.499 432 I HA 0.385 4.555 4.170 -0.001 0.000 0.288 432 I C -0.660 175.502 176.117 0.074 0.000 1.048 432 I CA -0.361 60.984 61.300 0.074 0.000 1.062 432 I CB 2.503 40.559 38.000 0.092 0.000 1.238 432 I HN 0.047 nan 8.210 nan 0.000 0.426 433 E N 7.425 127.656 120.200 0.050 0.000 2.044 433 E HA 0.304 4.654 4.350 -0.001 0.000 0.282 433 E C -0.759 175.867 176.600 0.044 0.000 1.031 433 E CA -0.396 56.032 56.400 0.047 0.000 0.824 433 E CB 1.251 30.965 29.700 0.024 0.000 1.076 433 E HN 0.504 nan 8.360 nan 0.000 0.395 434 I N 1.977 122.589 120.570 0.071 0.000 2.354 434 I HA 0.383 4.552 4.170 -0.001 0.000 0.292 434 I C -1.974 174.140 176.117 -0.004 0.000 0.989 434 I CA -2.493 58.844 61.300 0.062 0.000 1.188 434 I CB 1.843 39.926 38.000 0.139 0.000 1.342 434 I HN 0.045 nan 8.210 nan 0.000 0.457 435 P HA -0.190 nan 4.420 nan 0.000 0.219 435 P C 1.539 178.711 177.300 -0.214 0.000 1.161 435 P CA 2.403 65.440 63.100 -0.104 0.000 0.909 435 P CB 0.069 31.713 31.700 -0.094 0.000 0.793 436 G N -2.613 105.916 108.800 -0.453 0.000 2.421 436 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 436 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 436 G C 0.637 175.079 174.900 -0.762 0.000 1.143 436 G CA 0.567 45.148 45.100 -0.865 0.000 0.784 436 G HN 0.236 nan 8.290 nan 0.000 0.541 437 F N -0.327 119.642 119.950 0.032 0.000 2.817 437 F HA 0.426 4.952 4.527 -0.001 0.000 0.333 437 F C 1.660 177.480 175.800 0.034 0.000 1.085 437 F CA -0.457 57.562 58.000 0.032 0.000 1.170 437 F CB 0.236 39.256 39.000 0.034 0.000 1.066 437 F HN 0.373 nan 8.300 nan 0.000 0.564 438 G N 1.532 110.411 108.800 0.132 0.000 2.536 438 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.280 438 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.280 438 G C 0.992 175.959 174.900 0.112 0.000 1.152 438 G CA 0.632 45.789 45.100 0.096 0.000 0.970 438 G HN 0.196 nan 8.290 nan 0.000 0.549 439 N N 0.197 118.956 118.700 0.098 0.000 2.240 439 N HA 0.117 4.857 4.740 -0.001 0.000 0.187 439 N C 1.488 177.061 175.510 0.105 0.000 1.042 439 N CA 1.029 54.133 53.050 0.091 0.000 0.861 439 N CB -0.287 38.244 38.487 0.073 0.000 1.026 439 N HN 0.480 nan 8.380 nan 0.000 0.441 440 L N 2.376 123.660 121.223 0.102 0.000 2.466 440 L HA 0.239 4.578 4.340 -0.001 0.000 0.248 440 L C 0.923 177.852 176.870 0.098 0.000 1.240 440 L CA -0.297 54.602 54.840 0.099 0.000 1.180 440 L CB 0.081 42.193 42.059 0.088 0.000 1.413 440 L HN 0.101 nan 8.230 nan 0.000 0.406 441 S N -0.171 115.599 115.700 0.117 0.000 2.425 441 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 441 S C 2.106 176.713 174.600 0.010 0.000 1.024 441 S CA 0.535 58.813 58.200 0.130 0.000 0.951 441 S CB 0.179 63.513 63.200 0.222 0.000 0.796 441 S HN 0.596 nan 8.310 nan 0.000 0.498 442 A N 2.342 125.181 122.820 0.033 0.000 1.845 442 A HA 0.003 4.323 4.320 -0.001 0.000 0.215 442 A C 2.386 179.952 177.584 -0.030 0.000 1.195 442 A CA 1.760 53.791 52.037 -0.010 0.000 0.616 442 A CB -1.332 17.697 19.000 0.048 0.000 0.832 442 A HN 0.344 nan 8.150 nan 0.000 0.443 443 V N 0.756 120.679 119.914 0.016 0.000 2.250 443 V HA -0.307 3.812 4.120 -0.001 0.000 0.250 443 V C 2.990 179.076 176.094 -0.013 0.000 1.060 443 V CA 2.721 65.031 62.300 0.016 0.000 1.030 443 V CB -1.621 30.230 31.823 0.047 0.000 0.643 443 V HN 0.866 nan 8.190 nan 0.000 0.445 444 T N -1.013 113.534 114.554 -0.012 0.000 3.035 444 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 444 T C 1.645 176.289 174.700 -0.094 0.000 1.109 444 T CA 1.417 63.510 62.100 -0.012 0.000 1.119 444 T CB -0.551 68.354 68.868 0.061 0.000 0.900 444 T HN 0.661 nan 8.240 nan 0.000 0.503 445 I N -0.099 120.346 120.570 -0.208 0.000 2.494 445 I HA 0.104 4.273 4.170 -0.001 0.000 0.250 445 I C 2.454 178.478 176.117 -0.155 0.000 1.112 445 I CA 0.208 61.340 61.300 -0.279 0.000 1.438 445 I CB -1.026 36.694 38.000 -0.466 0.000 1.111 445 I HN 0.214 nan 8.210 nan 0.000 0.431 446 C N 1.297 120.527 119.300 -0.117 0.000 2.449 446 C HA -0.003 4.457 4.460 -0.001 0.000 0.283 446 C C 2.056 177.016 174.990 -0.049 0.000 1.453 446 C CA 0.035 59.007 59.018 -0.077 0.000 1.779 446 C CB -1.492 26.212 27.740 -0.059 0.000 1.779 446 C HN 0.512 nan 8.230 nan 0.000 0.546 447 D N 1.334 121.709 120.400 -0.041 0.000 2.103 447 D HA -0.073 4.566 4.640 -0.001 0.000 0.199 447 D C 2.182 178.469 176.300 -0.021 0.000 0.978 447 D CA 1.118 55.106 54.000 -0.020 0.000 0.829 447 D CB -0.425 40.372 40.800 -0.004 0.000 0.981 447 D HN 0.578 nan 8.370 nan 0.000 0.464 448 E N 0.284 120.464 120.200 -0.033 0.000 2.058 448 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 448 E C 2.127 178.710 176.600 -0.028 0.000 0.997 448 E CA 0.661 57.047 56.400 -0.023 0.000 0.801 448 E CB -0.063 29.618 29.700 -0.031 0.000 0.746 448 E HN 0.275 nan 8.360 nan 0.000 0.450 449 L N 0.079 121.273 121.223 -0.047 0.000 2.492 449 L HA 0.026 4.365 4.340 -0.001 0.000 0.223 449 L C 0.077 176.928 176.870 -0.031 0.000 1.132 449 L CA 0.260 55.075 54.840 -0.043 0.000 0.850 449 L CB -0.254 41.768 42.059 -0.062 0.000 0.966 449 L HN 0.047 nan 8.230 nan 0.000 0.454 450 K N 1.141 121.525 120.400 -0.027 0.000 3.585 450 K HA -0.132 4.188 4.320 -0.001 0.000 0.275 450 K C -0.606 175.982 176.600 -0.020 0.000 1.026 450 K CA 0.326 56.603 56.287 -0.018 0.000 0.800 450 K CB -1.743 30.750 32.500 -0.012 0.000 1.401 450 K HN 0.253 nan 8.250 nan 0.000 0.453 451 I N 1.184 121.739 120.570 -0.025 0.000 2.385 451 I HA 0.060 4.229 4.170 -0.001 0.000 0.294 451 I C 1.299 177.405 176.117 -0.018 0.000 0.988 451 I CA -0.538 60.747 61.300 -0.026 0.000 1.265 451 I CB 1.597 39.575 38.000 -0.036 0.000 1.388 451 I HN 0.257 nan 8.210 nan 0.000 0.480 452 Q N 2.678 122.468 119.800 -0.016 0.000 2.499 452 Q HA 0.104 4.443 4.340 -0.001 0.000 0.213 452 Q C 0.581 176.573 176.000 -0.013 0.000 0.929 452 Q CA 0.596 56.393 55.803 -0.010 0.000 0.904 452 Q CB 0.366 29.100 28.738 -0.008 0.000 1.052 452 Q HN 0.826 nan 8.270 nan 0.000 0.589 453 S N -1.171 114.516 115.700 -0.020 0.000 2.739 453 S HA 0.285 4.755 4.470 -0.001 0.000 0.306 453 S C 0.700 175.274 174.600 -0.044 0.000 1.115 453 S CA -0.654 57.530 58.200 -0.027 0.000 0.985 453 S CB 1.132 64.319 63.200 -0.023 0.000 1.133 453 S HN 0.155 nan 8.310 nan 0.000 0.541 454 Q N 0.443 120.206 119.800 -0.061 0.000 2.170 454 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 454 Q C 0.332 176.289 176.000 -0.071 0.000 0.976 454 Q CA 1.598 57.347 55.803 -0.090 0.000 0.858 454 Q CB -0.553 28.108 28.738 -0.127 0.000 0.907 454 Q HN 0.691 nan 8.270 nan 0.000 0.433 455 N N 1.084 119.753 118.700 -0.052 0.000 2.410 455 N HA 0.018 4.758 4.740 -0.001 0.000 0.231 455 N C -1.130 174.359 175.510 -0.034 0.000 1.172 455 N CA 0.296 53.321 53.050 -0.041 0.000 0.849 455 N CB 0.439 38.908 38.487 -0.031 0.000 1.116 455 N HN 0.106 nan 8.380 nan 0.000 0.485 456 D N -0.344 120.033 120.400 -0.038 0.000 3.163 456 D HA 0.165 4.804 4.640 -0.001 0.000 0.284 456 D C 1.053 177.331 176.300 -0.037 0.000 1.368 456 D CA -0.141 53.838 54.000 -0.034 0.000 0.895 456 D CB 0.283 41.062 40.800 -0.034 0.000 1.061 456 D HN 0.089 nan 8.370 nan 0.000 0.496 457 R N 0.389 120.868 120.500 -0.036 0.000 2.117 457 R HA -0.197 4.143 4.340 -0.001 0.000 0.243 457 R C 1.627 177.907 176.300 -0.034 0.000 1.143 457 R CA 1.454 57.532 56.100 -0.036 0.000 0.968 457 R CB 0.020 30.302 30.300 -0.031 0.000 0.863 457 R HN 0.415 nan 8.270 nan 0.000 0.444 458 E N 0.282 120.464 120.200 -0.029 0.000 2.299 458 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 458 E C 1.469 178.049 176.600 -0.033 0.000 0.998 458 E CA 0.648 57.031 56.400 -0.027 0.000 0.851 458 E CB 0.077 29.764 29.700 -0.021 0.000 0.795 458 E HN 0.162 nan 8.360 nan 0.000 0.492 459 K N 0.739 121.117 120.400 -0.037 0.000 2.062 459 K HA 0.028 4.348 4.320 -0.001 0.000 0.205 459 K C 2.106 178.670 176.600 -0.060 0.000 1.051 459 K CA 0.936 57.197 56.287 -0.044 0.000 0.941 459 K CB -0.103 32.373 32.500 -0.040 0.000 0.719 459 K HN 0.162 nan 8.250 nan 0.000 0.440 460 L N 0.704 121.890 121.223 -0.061 0.000 2.012 460 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 460 L C 2.602 179.418 176.870 -0.090 0.000 1.073 460 L CA 1.199 55.992 54.840 -0.078 0.000 0.748 460 L CB -0.664 41.355 42.059 -0.067 0.000 0.891 460 L HN 0.219 nan 8.230 nan 0.000 0.431 461 A N -0.356 122.426 122.820 -0.063 0.000 1.903 461 A HA -0.311 4.008 4.320 -0.001 0.000 0.219 461 A C 2.270 179.813 177.584 -0.069 0.000 1.191 461 A CA 2.216 54.222 52.037 -0.053 0.000 0.638 461 A CB -0.658 18.324 19.000 -0.030 0.000 0.823 461 A HN 0.477 nan 8.150 nan 0.000 0.451 462 E N -0.516 119.646 120.200 -0.064 0.000 2.204 462 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 462 E C 2.195 178.738 176.600 -0.096 0.000 0.989 462 E CA 0.758 57.120 56.400 -0.062 0.000 0.824 462 E CB -0.185 29.487 29.700 -0.047 0.000 0.756 462 E HN 0.578 nan 8.360 nan 0.000 0.477 463 A N 1.996 124.738 122.820 -0.129 0.000 1.835 463 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 463 A C 2.021 179.450 177.584 -0.258 0.000 1.199 463 A CA 1.637 53.563 52.037 -0.186 0.000 0.615 463 A CB -0.421 18.468 19.000 -0.185 0.000 0.838 463 A HN 0.114 nan 8.150 nan 0.000 0.444 464 K N -0.581 119.617 120.400 -0.337 0.000 2.089 464 K HA -0.277 4.043 4.320 -0.001 0.000 0.210 464 K C 1.956 178.360 176.600 -0.326 0.000 1.048 464 K CA 1.789 57.708 56.287 -0.612 0.000 0.926 464 K CB -0.266 31.953 32.500 -0.468 0.000 0.714 464 K HN 0.543 nan 8.250 nan 0.000 0.448 465 E N 1.395 121.513 120.200 -0.137 0.000 2.065 465 E HA -0.211 4.138 4.350 -0.001 0.000 0.201 465 E C 1.763 178.361 176.600 -0.003 0.000 1.016 465 E CA 1.841 58.221 56.400 -0.033 0.000 0.818 465 E CB 0.121 29.806 29.700 -0.024 0.000 0.749 465 E HN 0.236 nan 8.360 nan 0.000 0.453 466 K N -0.570 119.811 120.400 -0.031 0.000 1.980 466 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 466 K C 2.166 178.823 176.600 0.095 0.000 1.043 466 K CA 1.559 57.872 56.287 0.044 0.000 0.938 466 K CB -0.380 32.131 32.500 0.018 0.000 0.724 466 K HN 0.270 nan 8.250 nan 0.000 0.438 467 I N -1.673 118.901 120.570 0.007 0.000 3.059 467 I HA -0.085 4.084 4.170 -0.001 0.000 0.270 467 I C 1.948 178.199 176.117 0.223 0.000 1.238 467 I CA 0.893 62.256 61.300 0.104 0.000 1.478 467 I CB -1.144 36.849 38.000 -0.012 0.000 1.097 467 I HN 0.134 nan 8.210 nan 0.000 0.455 468 Y N 0.236 120.596 120.300 0.101 0.000 2.153 468 Y HA -0.144 4.405 4.550 -0.001 0.000 0.289 468 Y C 2.518 178.507 175.900 0.148 0.000 1.127 468 Y CA 0.771 58.934 58.100 0.105 0.000 1.131 468 Y CB -0.045 38.452 38.460 0.062 0.000 0.995 468 Y HN 0.245 nan 8.280 nan 0.000 0.505 469 L N 0.771 122.176 121.223 0.304 0.000 2.072 469 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 469 L C 2.223 179.279 176.870 0.309 0.000 1.079 469 L CA 1.744 56.742 54.840 0.263 0.000 0.752 469 L CB -0.528 41.631 42.059 0.166 0.000 0.906 469 L HN -0.019 nan 8.230 nan 0.000 0.436 470 K N -0.819 119.738 120.400 0.262 0.000 2.057 470 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 470 K C 1.973 178.721 176.600 0.248 0.000 1.049 470 K CA 1.239 57.675 56.287 0.249 0.000 0.931 470 K CB -0.546 32.092 32.500 0.230 0.000 0.714 470 K HN 0.517 nan 8.250 nan 0.000 0.440 471 G N 0.515 109.476 108.800 0.268 0.000 2.440 471 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 471 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 471 G C 1.306 176.337 174.900 0.218 0.000 1.154 471 G CA 0.694 45.935 45.100 0.235 0.000 0.767 471 G HN 0.370 nan 8.290 nan 0.000 0.552 472 F N -0.231 119.805 119.950 0.143 0.000 2.098 472 F HA 0.071 4.598 4.527 -0.001 0.000 0.294 472 F C 2.323 178.198 175.800 0.124 0.000 1.107 472 F CA 1.241 59.309 58.000 0.114 0.000 1.234 472 F CB -0.247 38.819 39.000 0.110 0.000 1.002 472 F HN 0.147 nan 8.300 nan 0.000 0.472 473 Y N 0.674 121.029 120.300 0.092 0.000 2.286 473 Y HA 0.043 4.592 4.550 -0.001 0.000 0.293 473 Y C 1.881 177.747 175.900 -0.056 0.000 1.124 473 Y CA 1.783 59.872 58.100 -0.017 0.000 1.178 473 Y CB -0.161 38.372 38.460 0.122 0.000 1.010 473 Y HN 0.172 nan 8.280 nan 0.000 0.536 474 E N -0.455 119.780 120.200 0.057 0.000 2.498 474 E HA 0.195 4.544 4.350 -0.001 0.000 0.203 474 E C 0.686 177.264 176.600 -0.036 0.000 1.013 474 E CA -0.060 56.330 56.400 -0.017 0.000 0.927 474 E CB 0.309 30.058 29.700 0.080 0.000 1.012 474 E HN 0.359 nan 8.360 nan 0.000 0.482 475 G N 1.000 109.780 108.800 -0.034 0.000 2.569 475 G HA2 0.408 4.367 3.960 -0.001 0.000 0.249 475 G HA3 0.408 4.367 3.960 -0.001 0.000 0.249 475 G C -0.452 174.412 174.900 -0.059 0.000 1.216 475 G CA -0.132 44.958 45.100 -0.016 0.000 0.845 475 G HN 0.023 nan 8.290 nan 0.000 0.568 479 V N -1.683 118.186 119.914 -0.076 0.000 2.732 479 V HA 0.457 4.576 4.120 -0.001 0.000 0.297 479 V C 0.068 176.054 176.094 -0.181 0.000 1.060 479 V CA -0.519 61.662 62.300 -0.198 0.000 1.038 479 V CB 0.929 32.418 31.823 -0.557 0.000 1.003 479 V HN 0.020 nan 8.190 nan 0.000 0.481 480 D N 2.446 122.706 120.400 -0.234 0.000 2.449 480 D HA 0.443 5.082 4.640 -0.001 0.000 0.236 480 D C 1.272 177.279 176.300 -0.489 0.000 1.149 480 D CA 1.680 55.527 54.000 -0.255 0.000 0.878 480 D CB 0.773 41.459 40.800 -0.191 0.000 1.198 480 D HN 1.349 nan 8.370 nan 0.000 0.446 481 G N 0.737 109.225 108.800 -0.520 0.000 2.268 481 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.240 481 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.240 481 G C 0.343 174.624 174.900 -1.031 0.000 1.010 481 G CA 0.192 44.758 45.100 -0.891 0.000 0.618 481 G HN 0.567 nan 8.290 nan 0.000 0.516 482 F N 0.133 120.033 119.950 -0.083 0.000 3.015 482 F HA 0.483 5.009 4.527 -0.001 0.000 0.415 482 F C -0.105 175.647 175.800 -0.080 0.000 1.185 482 F CA -1.281 56.680 58.000 -0.065 0.000 1.188 482 F CB -0.081 38.894 39.000 -0.042 0.000 2.558 482 F HN -0.046 nan 8.300 nan 0.000 0.587 483 K N 0.616 121.058 120.400 0.071 0.000 2.185 483 K HA 0.584 4.903 4.320 -0.001 0.000 0.271 483 K C 1.036 177.655 176.600 0.032 0.000 1.013 483 K CA -0.144 56.164 56.287 0.035 0.000 0.943 483 K CB 1.337 33.831 32.500 -0.009 0.000 0.998 483 K HN 0.797 nan 8.250 nan 0.000 0.468 484 G N 1.918 110.726 108.800 0.014 0.000 2.221 484 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.265 484 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.265 484 G C -0.316 174.581 174.900 -0.005 0.000 1.041 484 G CA 0.088 45.187 45.100 -0.002 0.000 0.807 484 G HN 0.512 nan 8.290 nan 0.000 0.502 485 Q N -0.465 119.335 119.800 -0.001 0.000 2.342 485 Q HA 0.378 4.717 4.340 -0.001 0.000 0.267 485 Q C 0.101 176.058 176.000 -0.071 0.000 1.038 485 Q CA -0.813 54.977 55.803 -0.021 0.000 0.832 485 Q CB 1.899 30.645 28.738 0.013 0.000 1.323 485 Q HN 0.343 nan 8.270 nan 0.000 0.448 486 K N 1.407 121.744 120.400 -0.105 0.000 2.416 486 K HA 0.035 4.354 4.320 -0.001 0.000 0.283 486 K C 1.160 177.644 176.600 -0.195 0.000 1.037 486 K CA -0.186 56.002 56.287 -0.166 0.000 0.995 486 K CB 0.871 33.249 32.500 -0.203 0.000 0.938 486 K HN 0.379 nan 8.250 nan 0.000 0.475 487 V N 3.496 123.283 119.914 -0.212 0.000 2.250 487 V HA -0.366 3.753 4.120 -0.001 0.000 0.250 487 V C 2.526 178.429 176.094 -0.318 0.000 1.060 487 V CA 2.051 64.223 62.300 -0.214 0.000 1.030 487 V CB -0.585 31.128 31.823 -0.182 0.000 0.643 487 V HN 0.891 nan 8.190 nan 0.000 0.445 488 Q N -0.158 119.288 119.800 -0.590 0.000 1.978 488 Q HA -0.337 4.003 4.340 -0.001 0.000 0.211 488 Q C 1.980 177.835 176.000 -0.241 0.000 1.013 488 Q CA 2.669 58.078 55.803 -0.656 0.000 0.869 488 Q CB -0.322 28.026 28.738 -0.650 0.000 0.953 488 Q HN 0.657 nan 8.270 nan 0.000 0.415 489 D N -0.691 119.593 120.400 -0.193 0.000 2.218 489 D HA -0.102 4.538 4.640 -0.001 0.000 0.204 489 D C 1.790 178.038 176.300 -0.086 0.000 0.976 489 D CA 0.777 54.713 54.000 -0.105 0.000 0.853 489 D CB 0.084 40.827 40.800 -0.095 0.000 0.939 489 D HN 0.150 nan 8.370 nan 0.000 0.481 490 V N 0.486 120.327 119.914 -0.122 0.000 2.575 490 V HA -0.106 4.014 4.120 -0.001 0.000 0.242 490 V C 2.357 178.377 176.094 -0.123 0.000 1.045 490 V CA 0.760 62.969 62.300 -0.152 0.000 1.065 490 V CB -0.096 31.578 31.823 -0.248 0.000 0.717 490 V HN 0.100 nan 8.190 nan 0.000 0.467 491 K N 0.728 121.086 120.400 -0.070 0.000 2.071 491 K HA -0.327 3.993 4.320 -0.001 0.000 0.217 491 K C 2.092 178.691 176.600 -0.001 0.000 1.054 491 K CA 2.312 58.596 56.287 -0.006 0.000 0.937 491 K CB -0.243 32.316 32.500 0.098 0.000 0.719 491 K HN 0.373 nan 8.250 nan 0.000 0.454 492 K N -0.300 120.107 120.400 0.011 0.000 2.147 492 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 492 K C 2.233 178.836 176.600 0.006 0.000 1.049 492 K CA 1.839 58.135 56.287 0.015 0.000 0.936 492 K CB -0.213 32.300 32.500 0.022 0.000 0.722 492 K HN 0.558 nan 8.250 nan 0.000 0.446 493 T N -1.012 113.537 114.554 -0.009 0.000 3.023 493 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 493 T C 1.900 176.608 174.700 0.014 0.000 1.093 493 T CA 0.407 62.512 62.100 0.008 0.000 1.129 493 T CB -0.145 68.732 68.868 0.015 0.000 0.899 493 T HN 0.062 nan 8.240 nan 0.000 0.491 494 I N 1.079 121.630 120.570 -0.031 0.000 2.406 494 I HA -0.071 4.099 4.170 -0.001 0.000 0.249 494 I C 2.962 179.076 176.117 -0.004 0.000 1.122 494 I CA 1.190 62.483 61.300 -0.012 0.000 1.431 494 I CB -0.375 37.593 38.000 -0.052 0.000 1.087 494 I HN 0.333 nan 8.210 nan 0.000 0.424 495 Q N 1.634 121.431 119.800 -0.004 0.000 2.061 495 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 495 Q C 2.139 178.143 176.000 0.008 0.000 0.984 495 Q CA 1.909 57.713 55.803 0.001 0.000 0.846 495 Q CB -0.010 28.735 28.738 0.012 0.000 0.902 495 Q HN 0.309 nan 8.270 nan 0.000 0.421 496 K N 0.167 120.577 120.400 0.018 0.000 2.211 496 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 496 K C 0.545 177.161 176.600 0.027 0.000 1.050 496 K CA 0.458 56.758 56.287 0.023 0.000 0.945 496 K CB 0.194 32.711 32.500 0.028 0.000 0.732 496 K HN 0.120 nan 8.250 nan 0.000 0.451 500 D N 2.515 122.913 120.400 -0.003 0.000 2.218 500 D HA -0.047 4.593 4.640 -0.001 0.000 0.204 500 D C 1.784 178.083 176.300 -0.002 0.000 0.976 500 D CA 1.582 55.583 54.000 0.002 0.000 0.853 500 D CB -0.052 40.757 40.800 0.014 0.000 0.939 500 D HN 0.433 nan 8.370 nan 0.000 0.481 501 A N -0.283 122.534 122.820 -0.004 0.000 2.302 501 A HA 0.453 4.773 4.320 -0.001 0.000 0.219 501 A C 1.696 179.267 177.584 -0.021 0.000 1.243 501 A CA 0.666 52.700 52.037 -0.004 0.000 0.856 501 A CB -0.493 18.509 19.000 0.003 0.000 0.893 501 A HN 0.194 nan 8.150 nan 0.000 0.491 502 G N -0.344 108.433 108.800 -0.038 0.000 2.225 502 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.267 502 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.267 502 G C 0.359 175.192 174.900 -0.111 0.000 1.024 502 G CA 0.639 45.698 45.100 -0.068 0.000 0.784 502 G HN 0.475 nan 8.290 nan 0.000 0.507 503 D N -0.345 119.997 120.400 -0.097 0.000 2.392 503 D HA 0.471 5.110 4.640 -0.001 0.000 0.206 503 D C 1.294 177.503 176.300 -0.151 0.000 1.046 503 D CA 1.245 55.174 54.000 -0.118 0.000 0.865 503 D CB 0.667 41.426 40.800 -0.068 0.000 0.969 503 D HN 0.893 nan 8.370 nan 0.000 0.509 504 A N 0.074 122.816 122.820 -0.129 0.000 2.594 504 A HA 0.727 5.046 4.320 -0.001 0.000 0.291 504 A C -1.522 176.005 177.584 -0.095 0.000 1.105 504 A CA -0.531 51.434 52.037 -0.120 0.000 0.694 504 A CB 1.293 20.248 19.000 -0.074 0.000 1.291 504 A HN 0.032 nan 8.150 nan 0.000 0.410 505 L N 0.972 122.154 121.223 -0.067 0.000 2.350 505 L HA 0.521 4.861 4.340 -0.001 0.000 0.260 505 L C -0.778 176.170 176.870 0.128 0.000 1.015 505 L CA -0.991 53.844 54.840 -0.009 0.000 0.821 505 L CB 1.819 43.807 42.059 -0.119 0.000 1.370 505 L HN 0.529 nan 8.230 nan 0.000 0.416 506 I N 1.704 122.381 120.570 0.178 0.000 2.471 506 I HA 0.143 4.313 4.170 -0.001 0.000 0.286 506 I C -0.358 176.001 176.117 0.404 0.000 1.079 506 I CA 0.382 61.819 61.300 0.229 0.000 1.398 506 I CB 0.381 38.476 38.000 0.159 0.000 1.403 506 I HN 0.513 nan 8.210 nan 0.000 0.530 509 E N 0.000 120.017 120.200 -0.306 0.000 2.725 509 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 509 E CA 0.000 56.258 56.400 -0.237 0.000 0.976 509 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440