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 3l0l_1_A DATA FIRST_RESID 261 DATA SEQUENCE EAPYASLTEI EHLVQSVCKS YRETCQLRLE DLLRQRSNIF SREEVTGYQR DATA SEQUENCE KSMWEMWERC AHHLTEAIQY VVEFAKRLSG FMELCQNDQI VLLKAGAMEV DATA SEQUENCE VLVRMCRAYN ADNRTVFFEG KYGGMELFRA LGCSELISSI FDFSHSLSAL DATA SEQUENCE HFSEDEIALY TALVLINAHR PGLQEKRKVE QLQYNLELAF HHHLCKTHRQ DATA SEQUENCE SILAKLPPKG KLRSLCSQHV ERLQIFQHLH PIVVQAAFPP LYKELFS 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 261 E HA 0.000 nan 4.350 nan 0.000 0.291 261 E C 0.000 176.590 176.600 -0.017 0.000 1.382 261 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 261 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 262 A N 1.105 123.908 122.820 -0.028 0.000 1.449 262 A HA 0.426 4.761 4.320 0.026 0.000 0.222 262 A C -3.114 174.435 177.584 -0.058 0.000 0.906 262 A CA -1.199 50.820 52.037 -0.030 0.000 0.620 262 A CB 0.261 19.259 19.000 -0.003 0.000 0.567 262 A HN -0.000 nan 8.150 nan 0.000 0.323 263 P HA 0.539 nan 4.420 nan 0.000 0.282 263 P C -0.227 176.945 177.300 -0.214 0.000 1.249 263 P CA 0.381 63.289 63.100 -0.320 0.000 0.806 263 P CB -0.031 31.385 31.700 -0.473 0.000 0.984 264 Y N -1.508 118.820 120.300 0.046 0.000 3.168 264 Y HA -0.217 4.349 4.550 0.027 0.000 0.207 264 Y C 0.881 176.801 175.900 0.033 0.000 1.280 264 Y CA -0.277 57.849 58.100 0.044 0.000 1.235 264 Y CB -2.306 36.170 38.460 0.026 0.000 1.370 264 Y HN 0.501 nan 8.280 nan 0.000 0.537 265 A N 1.381 124.280 122.820 0.131 0.000 2.567 265 A HA 0.342 4.678 4.320 0.026 0.000 0.240 265 A C 0.846 178.464 177.584 0.056 0.000 1.053 265 A CA 0.337 52.416 52.037 0.068 0.000 0.755 265 A CB 0.137 19.158 19.000 0.035 0.000 0.978 265 A HN 0.793 nan 8.150 nan 0.000 0.507 266 S N 2.419 118.131 115.700 0.020 0.000 2.600 266 S HA 0.230 4.715 4.470 0.026 0.000 0.265 266 S C 1.115 175.675 174.600 -0.066 0.000 1.325 266 S CA -0.074 58.118 58.200 -0.013 0.000 1.002 266 S CB 0.469 63.652 63.200 -0.028 0.000 0.921 266 S HN 1.044 nan 8.310 nan 0.000 0.554 267 L N 1.742 122.918 121.223 -0.079 0.000 2.043 267 L HA -0.088 4.268 4.340 0.026 0.000 0.212 267 L C 2.541 179.284 176.870 -0.211 0.000 1.075 267 L CA 2.372 57.125 54.840 -0.144 0.000 0.752 267 L CB -1.722 40.278 42.059 -0.098 0.000 0.891 267 L HN 0.986 nan 8.230 nan 0.000 0.432 268 T N -0.771 113.664 114.554 -0.198 0.000 2.684 268 T HA -0.205 4.160 4.350 0.026 0.000 0.267 268 T C 1.719 176.143 174.700 -0.461 0.000 1.036 268 T CA 1.772 63.670 62.100 -0.336 0.000 1.148 268 T CB -0.227 68.475 68.868 -0.277 0.000 0.863 268 T HN 0.466 nan 8.240 nan 0.000 0.436 269 E N 0.458 120.510 120.200 -0.247 0.000 2.077 269 E HA -0.098 4.268 4.350 0.026 0.000 0.193 269 E C 2.244 178.783 176.600 -0.102 0.000 0.989 269 E CA 1.159 57.477 56.400 -0.136 0.000 0.800 269 E CB -0.304 29.369 29.700 -0.045 0.000 0.746 269 E HN 0.614 nan 8.360 nan 0.000 0.452 270 I N 0.363 120.851 120.570 -0.136 0.000 2.315 270 I HA -0.207 3.979 4.170 0.026 0.000 0.248 270 I C 1.787 177.821 176.117 -0.139 0.000 1.117 270 I CA 1.564 62.787 61.300 -0.129 0.000 1.404 270 I CB -0.070 37.842 38.000 -0.147 0.000 1.071 270 I HN -0.039 nan 8.210 nan 0.000 0.419 271 E N 0.058 120.125 120.200 -0.222 0.000 2.085 271 E HA -0.247 4.119 4.350 0.026 0.000 0.194 271 E C 2.111 178.763 176.600 0.087 0.000 0.994 271 E CA 1.545 57.889 56.400 -0.094 0.000 0.801 271 E CB -0.345 29.291 29.700 -0.106 0.000 0.743 271 E HN 0.637 nan 8.360 nan 0.000 0.453 272 H N 0.161 119.222 119.070 -0.015 0.000 2.387 272 H HA -0.115 4.457 4.556 0.026 0.000 0.299 272 H C 2.062 177.392 175.328 0.003 0.000 1.090 272 H CA 0.912 56.960 56.048 0.001 0.000 1.332 272 H CB -0.413 29.347 29.762 -0.003 0.000 1.386 272 H HN 0.103 nan 8.280 nan 0.000 0.516 273 L N 0.319 121.612 121.223 0.116 0.000 2.056 273 L HA -0.100 4.256 4.340 0.026 0.000 0.207 273 L C 2.297 179.200 176.870 0.055 0.000 1.078 273 L CA 0.991 55.867 54.840 0.061 0.000 0.749 273 L CB -0.683 41.392 42.059 0.025 0.000 0.901 273 L HN 0.004 nan 8.230 nan 0.000 0.433 274 V N -0.324 119.634 119.914 0.072 0.000 2.282 274 V HA -0.337 3.799 4.120 0.026 0.000 0.249 274 V C 2.714 178.844 176.094 0.059 0.000 1.057 274 V CA 1.899 64.246 62.300 0.078 0.000 1.032 274 V CB -0.754 31.159 31.823 0.150 0.000 0.645 274 V HN 0.517 nan 8.190 nan 0.000 0.447 275 Q N -0.471 119.379 119.800 0.084 0.000 2.084 275 Q HA -0.176 4.180 4.340 0.026 0.000 0.202 275 Q C 2.579 178.608 176.000 0.048 0.000 0.978 275 Q CA 2.099 57.943 55.803 0.068 0.000 0.844 275 Q CB -0.826 27.957 28.738 0.076 0.000 0.898 275 Q HN 0.636 nan 8.270 nan 0.000 0.426 276 S N -0.132 115.594 115.700 0.043 0.000 2.345 276 S HA -0.099 4.386 4.470 0.026 0.000 0.220 276 S C 2.077 176.699 174.600 0.037 0.000 1.031 276 S CA 1.214 59.430 58.200 0.027 0.000 0.996 276 S CB -0.127 63.084 63.200 0.018 0.000 0.882 276 S HN 0.180 nan 8.310 nan 0.000 0.445 277 V N 1.273 121.210 119.914 0.038 0.000 2.343 277 V HA -0.220 3.916 4.120 0.026 0.000 0.247 277 V C 2.662 178.839 176.094 0.138 0.000 1.051 277 V CA 1.914 64.254 62.300 0.066 0.000 1.036 277 V CB -1.070 30.775 31.823 0.036 0.000 0.654 277 V HN 0.673 nan 8.190 nan 0.000 0.451 278 C N -0.383 118.967 119.300 0.083 0.000 2.429 278 C HA -0.169 4.307 4.460 0.026 0.000 0.277 278 C C 2.786 177.860 174.990 0.141 0.000 1.262 278 C CA 1.373 60.451 59.018 0.100 0.000 1.733 278 C CB -0.925 26.833 27.740 0.030 0.000 2.010 278 C HN 0.607 nan 8.230 nan 0.000 0.483 279 K N 1.088 121.546 120.400 0.096 0.000 2.063 279 K HA -0.166 4.170 4.320 0.026 0.000 0.208 279 K C 2.119 178.779 176.600 0.102 0.000 1.048 279 K CA 1.859 58.193 56.287 0.077 0.000 0.928 279 K CB -0.184 32.343 32.500 0.044 0.000 0.713 279 K HN 0.392 nan 8.250 nan 0.000 0.442 280 S N -0.149 115.636 115.700 0.141 0.000 2.368 280 S HA -0.170 4.316 4.470 0.026 0.000 0.225 280 S C 1.587 176.394 174.600 0.344 0.000 1.030 280 S CA 1.281 59.594 58.200 0.189 0.000 0.999 280 S CB -0.457 62.814 63.200 0.117 0.000 0.844 280 S HN 0.432 nan 8.310 nan 0.000 0.459 281 Y N 2.514 122.974 120.300 0.267 0.000 2.163 281 Y HA -0.056 4.509 4.550 0.025 0.000 0.288 281 Y C 2.326 178.226 175.900 0.001 0.000 1.136 281 Y CA 1.358 59.497 58.100 0.065 0.000 1.147 281 Y CB -0.370 38.047 38.460 -0.071 0.000 0.987 281 Y HN 0.042 nan 8.280 nan 0.000 0.509 282 R N 0.271 120.747 120.500 -0.039 0.000 2.133 282 R HA -0.233 4.123 4.340 0.026 0.000 0.247 282 R C 1.926 178.141 176.300 -0.141 0.000 1.151 282 R CA 2.121 58.148 56.100 -0.122 0.000 0.971 282 R CB -0.386 29.912 30.300 -0.004 0.000 0.866 282 R HN 0.549 nan 8.270 nan 0.000 0.447 283 E N -0.894 119.272 120.200 -0.057 0.000 2.435 283 E HA -0.057 4.308 4.350 0.026 0.000 0.195 283 E C 0.993 177.590 176.600 -0.004 0.000 1.029 283 E CA 1.246 57.635 56.400 -0.019 0.000 0.865 283 E CB 0.439 30.153 29.700 0.023 0.000 0.833 283 E HN 0.405 nan 8.360 nan 0.000 0.510 284 T N -2.962 111.557 114.554 -0.059 0.000 3.209 284 T HA 0.053 4.418 4.350 0.026 0.000 0.295 284 T C 1.583 176.169 174.700 -0.189 0.000 0.977 284 T CA -0.141 61.979 62.100 0.033 0.000 0.922 284 T CB -0.865 68.102 68.868 0.165 0.000 1.152 284 T HN 0.307 nan 8.240 nan 0.000 0.527 285 C N 0.442 119.435 119.300 -0.512 0.000 2.491 285 C HA 0.290 4.765 4.460 0.026 0.000 0.277 285 C C 2.039 176.730 174.990 -0.499 0.000 1.455 285 C CA 0.432 59.013 59.018 -0.727 0.000 1.758 285 C CB -1.605 25.532 27.740 -1.006 0.000 1.745 285 C HN 0.878 nan 8.230 nan 0.000 0.558 286 Q N -0.700 118.744 119.800 -0.594 0.000 2.540 286 Q HA -0.305 4.050 4.340 0.026 0.000 0.186 286 Q C -0.450 175.238 176.000 -0.519 0.000 2.876 286 Q CA 2.016 57.242 55.803 -0.963 0.000 0.213 286 Q CB -1.415 26.671 28.738 -1.087 0.000 0.199 286 Q HN 0.759 nan 8.270 nan 0.000 0.403 287 L N 1.803 122.811 121.223 -0.358 0.000 2.307 287 L HA 0.540 4.896 4.340 0.026 0.000 0.284 287 L C 0.251 176.995 176.870 -0.210 0.000 1.023 287 L CA -0.541 54.150 54.840 -0.249 0.000 0.810 287 L CB 1.441 43.372 42.059 -0.213 0.000 1.231 287 L HN 0.192 nan 8.230 nan 0.000 0.423 288 R N 1.512 121.904 120.500 -0.180 0.000 2.347 288 R HA 0.099 4.455 4.340 0.026 0.000 0.304 288 R C 0.982 177.209 176.300 -0.122 0.000 1.072 288 R CA -0.457 55.561 56.100 -0.138 0.000 0.980 288 R CB 0.809 31.042 30.300 -0.113 0.000 0.986 288 R HN 0.588 nan 8.270 nan 0.000 0.448 289 L N 4.071 125.246 121.223 -0.081 0.000 2.012 289 L HA -0.172 4.183 4.340 0.026 0.000 0.210 289 L C 1.804 178.639 176.870 -0.058 0.000 1.073 289 L CA 2.066 56.875 54.840 -0.052 0.000 0.748 289 L CB -0.443 41.612 42.059 -0.006 0.000 0.891 289 L HN 0.776 nan 8.230 nan 0.000 0.431 290 E N -0.336 119.832 120.200 -0.053 0.000 2.110 290 E HA -0.216 4.150 4.350 0.026 0.000 0.193 290 E C 1.799 178.357 176.600 -0.070 0.000 0.988 290 E CA 1.464 57.835 56.400 -0.049 0.000 0.804 290 E CB -0.221 29.457 29.700 -0.037 0.000 0.745 290 E HN 0.556 nan 8.360 nan 0.000 0.458 291 D N -0.170 120.170 120.400 -0.099 0.000 2.097 291 D HA -0.157 4.499 4.640 0.026 0.000 0.195 291 D C 2.010 178.197 176.300 -0.187 0.000 0.989 291 D CA 0.932 54.850 54.000 -0.137 0.000 0.827 291 D CB -0.281 40.417 40.800 -0.169 0.000 0.966 291 D HN 0.244 nan 8.370 nan 0.000 0.456 292 L N 0.154 121.248 121.223 -0.215 0.000 2.017 292 L HA -0.142 4.213 4.340 0.026 0.000 0.208 292 L C 2.550 179.402 176.870 -0.029 0.000 1.073 292 L CA 0.759 55.464 54.840 -0.225 0.000 0.745 292 L CB -0.324 41.634 42.059 -0.168 0.000 0.894 292 L HN 0.053 nan 8.230 nan 0.000 0.432 293 L N -0.829 120.372 121.223 -0.038 0.000 2.083 293 L HA -0.189 4.167 4.340 0.026 0.000 0.209 293 L C 2.565 179.404 176.870 -0.051 0.000 1.083 293 L CA 1.184 56.001 54.840 -0.038 0.000 0.752 293 L CB -0.466 41.573 42.059 -0.034 0.000 0.899 293 L HN 0.185 nan 8.230 nan 0.000 0.433 294 R N -0.260 120.213 120.500 -0.045 0.000 2.316 294 R HA -0.069 4.287 4.340 0.026 0.000 0.202 294 R C 1.461 177.750 176.300 -0.018 0.000 1.029 294 R CA 0.526 56.603 56.100 -0.037 0.000 1.018 294 R CB 0.043 30.322 30.300 -0.035 0.000 0.888 294 R HN 0.501 nan 8.270 nan 0.000 0.471 295 Q N -0.640 119.169 119.800 0.016 0.000 2.219 295 Q HA 0.117 4.473 4.340 0.026 0.000 0.209 295 Q C 1.093 177.174 176.000 0.134 0.000 0.854 295 Q CA -0.173 55.697 55.803 0.112 0.000 0.960 295 Q CB 0.743 29.585 28.738 0.173 0.000 1.116 295 Q HN 0.208 nan 8.270 nan 0.000 0.500 296 R N 0.083 120.502 120.500 -0.135 0.000 2.127 296 R HA -0.094 4.261 4.340 0.026 0.000 0.238 296 R C 1.867 177.980 176.300 -0.312 0.000 1.134 296 R CA 1.532 57.309 56.100 -0.539 0.000 0.975 296 R CB -0.123 29.907 30.300 -0.450 0.000 0.865 296 R HN 0.027 nan 8.270 nan 0.000 0.447 297 S N 0.686 116.308 115.700 -0.130 0.000 2.522 297 S HA 0.032 4.518 4.470 0.026 0.000 0.227 297 S C 0.235 174.820 174.600 -0.024 0.000 0.986 297 S CA 0.254 58.410 58.200 -0.074 0.000 0.929 297 S CB -0.042 63.129 63.200 -0.049 0.000 0.769 297 S HN 0.273 nan 8.310 nan 0.000 0.529 298 N N 1.974 120.688 118.700 0.024 0.000 2.439 298 N HA 0.390 5.146 4.740 0.026 0.000 0.243 298 N C -0.902 174.627 175.510 0.032 0.000 1.088 298 N CA 0.210 53.282 53.050 0.036 0.000 0.940 298 N CB 0.522 39.049 38.487 0.066 0.000 1.180 298 N HN 0.278 nan 8.380 nan 0.000 0.505 299 I N 1.599 122.155 120.570 -0.023 0.000 2.545 299 I HA 0.346 4.531 4.170 0.026 0.000 0.292 299 I C 0.073 176.168 176.117 -0.037 0.000 1.040 299 I CA -0.923 60.368 61.300 -0.014 0.000 1.068 299 I CB 1.606 39.635 38.000 0.049 0.000 1.251 299 I HN 0.215 nan 8.210 nan 0.000 0.424 300 F N 3.723 123.721 119.950 0.080 0.000 2.608 300 F HA 0.013 4.556 4.527 0.026 0.000 0.380 300 F C 1.429 177.258 175.800 0.049 0.000 1.083 300 F CA 0.124 58.162 58.000 0.063 0.000 1.266 300 F CB 0.566 39.603 39.000 0.062 0.000 1.076 300 F HN 0.530 nan 8.300 nan 0.000 0.574 301 S N 3.222 119.072 115.700 0.250 0.000 2.608 301 S HA 0.184 4.670 4.470 0.026 0.000 0.261 301 S C 1.268 175.940 174.600 0.121 0.000 1.314 301 S CA -0.940 57.344 58.200 0.141 0.000 0.992 301 S CB 1.254 64.516 63.200 0.102 0.000 0.935 301 S HN 0.687 nan 8.310 nan 0.000 0.564 302 R N 0.927 121.471 120.500 0.074 0.000 2.103 302 R HA -0.101 4.255 4.340 0.026 0.000 0.242 302 R C 2.140 178.461 176.300 0.035 0.000 1.142 302 R CA 2.224 58.353 56.100 0.048 0.000 0.960 302 R CB -1.076 29.243 30.300 0.031 0.000 0.858 302 R HN 0.907 nan 8.270 nan 0.000 0.439 303 E N -0.253 119.968 120.200 0.035 0.000 2.077 303 E HA -0.199 4.166 4.350 0.026 0.000 0.193 303 E C 1.927 178.529 176.600 0.002 0.000 0.989 303 E CA 1.502 57.910 56.400 0.014 0.000 0.800 303 E CB -0.078 29.631 29.700 0.015 0.000 0.746 303 E HN 0.508 nan 8.360 nan 0.000 0.452 304 E N 0.332 120.558 120.200 0.043 0.000 2.077 304 E HA -0.153 4.213 4.350 0.026 0.000 0.193 304 E C 2.231 178.822 176.600 -0.015 0.000 0.989 304 E CA 1.047 57.461 56.400 0.023 0.000 0.800 304 E CB 0.053 29.881 29.700 0.212 0.000 0.746 304 E HN 0.039 nan 8.360 nan 0.000 0.452 305 V N 1.173 121.104 119.914 0.028 0.000 2.287 305 V HA -0.297 3.839 4.120 0.026 0.000 0.248 305 V C 2.313 178.394 176.094 -0.021 0.000 1.053 305 V CA 2.237 64.533 62.300 -0.007 0.000 1.027 305 V CB -0.888 30.933 31.823 -0.002 0.000 0.646 305 V HN 0.349 nan 8.190 nan 0.000 0.447 306 T N 0.436 114.975 114.554 -0.025 0.000 2.665 306 T HA -0.201 4.164 4.350 0.026 0.000 0.268 306 T C 1.936 176.595 174.700 -0.069 0.000 1.035 306 T CA 1.791 63.868 62.100 -0.038 0.000 1.151 306 T CB -0.888 67.963 68.868 -0.029 0.000 0.862 306 T HN 0.651 nan 8.240 nan 0.000 0.438 307 G N -0.053 108.680 108.800 -0.112 0.000 2.529 307 G HA2 -0.280 3.696 3.960 0.026 0.000 0.219 307 G HA3 -0.280 3.696 3.960 0.026 0.000 0.219 307 G C 1.294 176.040 174.900 -0.257 0.000 1.177 307 G CA 1.033 46.009 45.100 -0.207 0.000 0.773 307 G HN 0.539 nan 8.290 nan 0.000 0.573 308 Y N 0.638 120.811 120.300 -0.211 0.000 2.181 308 Y HA -0.123 4.442 4.550 0.025 0.000 0.288 308 Y C 3.309 179.092 175.900 -0.195 0.000 1.146 308 Y CA 1.737 59.690 58.100 -0.244 0.000 1.164 308 Y CB -0.101 38.132 38.460 -0.378 0.000 0.982 308 Y HN 0.247 nan 8.280 nan 0.000 0.515 309 Q N -0.330 119.463 119.800 -0.011 0.000 2.224 309 Q HA -0.149 4.207 4.340 0.026 0.000 0.203 309 Q C 1.974 177.954 176.000 -0.034 0.000 0.970 309 Q CA 1.014 56.798 55.803 -0.033 0.000 0.865 309 Q CB -0.113 28.603 28.738 -0.037 0.000 0.922 309 Q HN 0.446 nan 8.270 nan 0.000 0.445 310 R N 0.641 121.109 120.500 -0.054 0.000 2.275 310 R HA 0.060 4.415 4.340 0.026 0.000 0.199 310 R C 0.177 176.431 176.300 -0.076 0.000 0.989 310 R CA 0.169 56.236 56.100 -0.056 0.000 1.016 310 R CB 0.197 30.460 30.300 -0.061 0.000 0.918 310 R HN 0.100 nan 8.270 nan 0.000 0.473 311 K N 1.723 122.063 120.400 -0.101 0.000 2.414 311 K HA -0.009 4.326 4.320 0.026 0.000 0.272 311 K C 0.496 177.009 176.600 -0.146 0.000 0.993 311 K CA 0.133 56.331 56.287 -0.148 0.000 0.964 311 K CB 0.679 33.091 32.500 -0.146 0.000 0.925 311 K HN 0.045 nan 8.250 nan 0.000 0.487 312 S N 2.514 118.060 115.700 -0.258 0.000 2.563 312 S HA -0.090 4.396 4.470 0.026 0.000 0.284 312 S C 1.330 175.797 174.600 -0.222 0.000 1.331 312 S CA -0.326 57.699 58.200 -0.293 0.000 1.047 312 S CB 0.678 63.501 63.200 -0.629 0.000 0.859 312 S HN 0.771 nan 8.310 nan 0.000 0.514 313 M N 3.270 122.873 119.600 0.005 0.000 2.082 313 M HA -0.100 4.396 4.480 0.026 0.000 0.258 313 M C 1.954 178.440 176.300 0.310 0.000 1.069 313 M CA 2.329 57.773 55.300 0.241 0.000 1.102 313 M CB -0.395 32.450 32.600 0.409 0.000 1.336 313 M HN 0.981 nan 8.290 nan 0.000 0.404 314 W N 0.423 121.851 121.300 0.214 0.000 2.358 314 W HA -0.188 4.487 4.660 0.026 0.000 0.303 314 W C 1.579 178.257 176.519 0.265 0.000 1.208 314 W CA 1.414 58.940 57.345 0.301 0.000 1.274 314 W CB -1.284 28.204 29.460 0.047 0.000 1.138 314 W HN 0.408 nan 8.180 nan 0.000 0.515 315 E N 0.796 120.524 120.200 -0.787 0.000 2.072 315 E HA -0.266 4.100 4.350 0.026 0.000 0.191 315 E C 2.290 178.789 176.600 -0.167 0.000 0.985 315 E CA 1.728 57.704 56.400 -0.706 0.000 0.801 315 E CB -0.287 28.741 29.700 -1.121 0.000 0.750 315 E HN 0.088 nan 8.360 nan 0.000 0.452 316 M N -0.537 118.994 119.600 -0.116 0.000 2.117 316 M HA -0.090 4.405 4.480 0.026 0.000 0.262 316 M C 1.420 177.701 176.300 -0.032 0.000 1.065 316 M CA 1.600 56.891 55.300 -0.016 0.000 1.114 316 M CB -0.482 32.107 32.600 -0.019 0.000 1.361 316 M HN 0.214 nan 8.290 nan 0.000 0.408 317 W N 0.868 122.098 121.300 -0.117 0.000 2.358 317 W HA -0.208 4.469 4.660 0.028 0.000 0.303 317 W C 2.472 178.846 176.519 -0.242 0.000 1.208 317 W CA 2.182 59.385 57.345 -0.237 0.000 1.274 317 W CB -0.530 28.497 29.460 -0.722 0.000 1.138 317 W HN 0.489 nan 8.180 nan 0.000 0.515 318 E N 0.161 120.461 120.200 0.166 0.000 2.106 318 E HA -0.194 4.172 4.350 0.026 0.000 0.192 318 E C 2.047 178.555 176.600 -0.154 0.000 0.984 318 E CA 1.143 57.518 56.400 -0.043 0.000 0.806 318 E CB -0.549 29.342 29.700 0.318 0.000 0.750 318 E HN 0.259 nan 8.360 nan 0.000 0.458 319 R N 0.279 120.756 120.500 -0.038 0.000 2.070 319 R HA -0.093 4.262 4.340 0.026 0.000 0.233 319 R C 2.606 178.896 176.300 -0.017 0.000 1.137 319 R CA 1.832 57.919 56.100 -0.022 0.000 0.945 319 R CB -0.705 29.693 30.300 0.165 0.000 0.845 319 R HN 0.318 nan 8.270 nan 0.000 0.430 320 C N 0.169 119.499 119.300 0.050 0.000 2.425 320 C HA -0.049 4.427 4.460 0.026 0.000 0.277 320 C C 2.934 177.853 174.990 -0.120 0.000 1.280 320 C CA 0.620 59.674 59.018 0.060 0.000 1.744 320 C CB -1.021 26.637 27.740 -0.136 0.000 1.989 320 C HN 0.597 nan 8.230 nan 0.000 0.491 321 A N 0.395 122.979 122.820 -0.394 0.000 1.877 321 A HA -0.243 4.093 4.320 0.026 0.000 0.216 321 A C 1.894 179.234 177.584 -0.406 0.000 1.186 321 A CA 2.297 53.885 52.037 -0.749 0.000 0.620 321 A CB -1.069 16.900 19.000 -1.718 0.000 0.822 321 A HN 0.757 nan 8.150 nan 0.000 0.443 322 H N -0.394 118.427 119.070 -0.414 0.000 2.289 322 H HA -0.215 4.355 4.556 0.024 0.000 0.296 322 H C 1.998 177.238 175.328 -0.147 0.000 1.091 322 H CA 2.475 58.353 56.048 -0.283 0.000 1.274 322 H CB -0.430 29.109 29.762 -0.372 0.000 1.364 322 H HN 0.589 nan 8.280 nan 0.000 0.490 323 H N -0.100 118.791 119.070 -0.298 0.000 2.357 323 H HA -0.067 4.505 4.556 0.028 0.000 0.301 323 H C 2.734 177.994 175.328 -0.112 0.000 1.082 323 H CA 1.362 57.235 56.048 -0.292 0.000 1.342 323 H CB -0.386 29.335 29.762 -0.068 0.000 1.389 323 H HN 0.357 nan 8.280 nan 0.000 0.511 324 L N 0.162 121.440 121.223 0.093 0.000 2.083 324 L HA -0.165 4.191 4.340 0.026 0.000 0.209 324 L C 2.541 179.514 176.870 0.173 0.000 1.083 324 L CA 1.396 56.314 54.840 0.130 0.000 0.752 324 L CB -0.476 41.689 42.059 0.176 0.000 0.899 324 L HN 0.227 nan 8.230 nan 0.000 0.433 325 T N -1.157 113.498 114.554 0.168 0.000 2.746 325 T HA -0.247 4.119 4.350 0.026 0.000 0.267 325 T C 1.760 176.524 174.700 0.107 0.000 1.039 325 T CA 1.492 63.708 62.100 0.193 0.000 1.142 325 T CB -0.111 68.868 68.868 0.186 0.000 0.866 325 T HN 0.375 nan 8.240 nan 0.000 0.444 326 E N 0.805 121.020 120.200 0.024 0.000 2.085 326 E HA -0.159 4.207 4.350 0.026 0.000 0.194 326 E C 2.373 179.093 176.600 0.199 0.000 0.994 326 E CA 1.099 57.541 56.400 0.069 0.000 0.801 326 E CB -0.204 29.489 29.700 -0.010 0.000 0.743 326 E HN 0.478 nan 8.360 nan 0.000 0.453 327 A N 0.920 123.834 122.820 0.157 0.000 1.902 327 A HA -0.163 4.172 4.320 0.026 0.000 0.217 327 A C 2.164 179.855 177.584 0.179 0.000 1.181 327 A CA 1.331 53.468 52.037 0.167 0.000 0.623 327 A CB -0.609 18.442 19.000 0.086 0.000 0.818 327 A HN 0.336 nan 8.150 nan 0.000 0.443 328 I N -0.458 120.199 120.570 0.145 0.000 2.226 328 I HA -0.331 3.855 4.170 0.026 0.000 0.245 328 I C 2.747 178.915 176.117 0.085 0.000 1.100 328 I CA 1.541 62.911 61.300 0.118 0.000 1.374 328 I CB -0.404 37.675 38.000 0.132 0.000 1.057 328 I HN 0.445 nan 8.210 nan 0.000 0.413 329 Q N -0.375 119.464 119.800 0.065 0.000 2.135 329 Q HA -0.238 4.118 4.340 0.026 0.000 0.204 329 Q C 2.082 178.029 176.000 -0.088 0.000 0.981 329 Q CA 1.808 57.590 55.803 -0.035 0.000 0.856 329 Q CB -0.204 28.474 28.738 -0.099 0.000 0.902 329 Q HN 0.550 nan 8.270 nan 0.000 0.425 330 Y N -0.658 119.647 120.300 0.009 0.000 2.263 330 Y HA -0.173 4.392 4.550 0.026 0.000 0.292 330 Y C 2.253 178.167 175.900 0.023 0.000 1.130 330 Y CA 0.726 58.826 58.100 -0.001 0.000 1.179 330 Y CB 0.035 38.476 38.460 -0.031 0.000 0.998 330 Y HN -0.087 nan 8.280 nan 0.000 0.532 331 V N -1.215 118.799 119.914 0.168 0.000 2.358 331 V HA -0.259 3.877 4.120 0.026 0.000 0.246 331 V C 2.165 178.316 176.094 0.096 0.000 1.047 331 V CA 1.495 63.879 62.300 0.140 0.000 1.035 331 V CB -0.814 31.062 31.823 0.089 0.000 0.658 331 V HN 0.216 nan 8.190 nan 0.000 0.452 332 V N -0.171 119.759 119.914 0.025 0.000 2.332 332 V HA -0.217 3.919 4.120 0.026 0.000 0.248 332 V C 2.635 178.694 176.094 -0.058 0.000 1.055 332 V CA 1.843 64.118 62.300 -0.041 0.000 1.038 332 V CB -0.603 31.203 31.823 -0.028 0.000 0.651 332 V HN 0.542 nan 8.190 nan 0.000 0.450 333 E N -0.490 119.701 120.200 -0.015 0.000 2.072 333 E HA -0.196 4.170 4.350 0.026 0.000 0.191 333 E C 1.991 178.608 176.600 0.028 0.000 0.985 333 E CA 1.196 57.588 56.400 -0.013 0.000 0.801 333 E CB -0.499 29.182 29.700 -0.031 0.000 0.750 333 E HN 0.596 nan 8.360 nan 0.000 0.452 334 F N 1.877 121.781 119.950 -0.076 0.000 2.065 334 F HA -0.264 4.278 4.527 0.025 0.000 0.298 334 F C 2.238 177.929 175.800 -0.181 0.000 1.112 334 F CA 1.727 59.678 58.000 -0.081 0.000 1.212 334 F CB -0.652 38.324 39.000 -0.040 0.000 0.975 334 F HN -0.002 nan 8.300 nan 0.000 0.476 335 A N 0.423 123.010 122.820 -0.387 0.000 1.883 335 A HA -0.227 4.109 4.320 0.026 0.000 0.217 335 A C 2.295 179.460 177.584 -0.699 0.000 1.186 335 A CA 1.984 53.485 52.037 -0.893 0.000 0.624 335 A CB -0.765 17.545 19.000 -1.150 0.000 0.822 335 A HN 0.485 nan 8.150 nan 0.000 0.444 336 K N -0.717 119.483 120.400 -0.333 0.000 2.103 336 K HA -0.122 4.213 4.320 0.026 0.000 0.207 336 K C 2.001 178.557 176.600 -0.072 0.000 1.048 336 K CA 1.482 57.718 56.287 -0.087 0.000 0.930 336 K CB -0.165 32.318 32.500 -0.029 0.000 0.716 336 K HN 0.399 nan 8.250 nan 0.000 0.444 337 R N 0.440 120.861 120.500 -0.132 0.000 2.297 337 R HA 0.069 4.425 4.340 0.026 0.000 0.197 337 R C 0.187 176.391 176.300 -0.160 0.000 0.943 337 R CA -0.199 55.840 56.100 -0.101 0.000 1.038 337 R CB 0.059 30.327 30.300 -0.053 0.000 0.957 337 R HN -0.005 nan 8.270 nan 0.000 0.484 338 L N 1.592 122.641 121.223 -0.291 0.000 2.361 338 L HA 0.091 4.446 4.340 0.026 0.000 0.278 338 L C 0.131 176.927 176.870 -0.125 0.000 1.113 338 L CA 0.212 54.853 54.840 -0.332 0.000 0.849 338 L CB 1.270 42.953 42.059 -0.627 0.000 1.155 338 L HN -0.116 nan 8.230 nan 0.000 0.452 339 S N 4.254 119.898 115.700 -0.092 0.000 2.596 339 S HA 0.357 4.842 4.470 0.026 0.000 0.298 339 S C 1.300 175.894 174.600 -0.011 0.000 1.255 339 S CA 0.744 58.923 58.200 -0.035 0.000 1.083 339 S CB -0.429 62.755 63.200 -0.027 0.000 0.837 339 S HN 1.446 nan 8.310 nan 0.000 0.499 340 G N 4.667 113.471 108.800 0.006 0.000 2.258 340 G HA2 -0.321 3.655 3.960 0.026 0.000 0.233 340 G HA3 -0.321 3.655 3.960 0.026 0.000 0.233 340 G C 0.613 175.525 174.900 0.021 0.000 1.006 340 G CA 0.452 45.555 45.100 0.005 0.000 0.620 340 G HN 0.840 nan 8.290 nan 0.000 0.511 341 F N 1.310 121.203 119.950 -0.096 0.000 2.128 341 F HA 0.222 4.763 4.527 0.023 0.000 0.295 341 F C 2.613 178.370 175.800 -0.073 0.000 1.100 341 F CA 2.238 60.181 58.000 -0.095 0.000 1.260 341 F CB -0.070 38.852 39.000 -0.130 0.000 1.009 341 F HN 0.141 nan 8.300 nan 0.000 0.476 342 M N 0.468 120.124 119.600 0.093 0.000 2.549 342 M HA -0.090 4.406 4.480 0.026 0.000 0.260 342 M C 1.570 177.816 176.300 -0.091 0.000 1.076 342 M CA 0.975 56.274 55.300 -0.001 0.000 1.090 342 M CB -1.067 31.575 32.600 0.070 0.000 1.418 342 M HN 0.168 nan 8.290 nan 0.000 0.486 343 E N 0.408 120.553 120.200 -0.091 0.000 2.285 343 E HA 0.125 4.491 4.350 0.026 0.000 0.194 343 E C 0.941 177.462 176.600 -0.133 0.000 0.997 343 E CA 0.119 56.465 56.400 -0.089 0.000 0.845 343 E CB -0.248 29.415 29.700 -0.062 0.000 0.782 343 E HN 0.437 nan 8.360 nan 0.000 0.491 344 L N 1.714 122.808 121.223 -0.216 0.000 2.483 344 L HA 0.026 4.382 4.340 0.026 0.000 0.275 344 L C 1.170 177.912 176.870 -0.213 0.000 1.220 344 L CA -0.652 54.043 54.840 -0.242 0.000 0.833 344 L CB -0.021 41.812 42.059 -0.375 0.000 1.102 344 L HN 0.137 nan 8.230 nan 0.000 0.490 345 C N 0.826 120.029 119.300 -0.162 0.000 2.727 345 C HA 0.054 4.530 4.460 0.026 0.000 0.401 345 C C 1.648 176.551 174.990 -0.146 0.000 1.294 345 C CA -0.611 58.331 59.018 -0.126 0.000 2.134 345 C CB 0.499 28.185 27.740 -0.091 0.000 2.724 345 C HN 0.987 nan 8.230 nan 0.000 0.677 346 Q N 1.778 121.515 119.800 -0.106 0.000 2.096 346 Q HA -0.214 4.141 4.340 0.026 0.000 0.204 346 Q C 2.080 178.029 176.000 -0.084 0.000 0.982 346 Q CA 2.695 58.442 55.803 -0.092 0.000 0.850 346 Q CB -0.440 28.264 28.738 -0.056 0.000 0.901 346 Q HN 0.961 nan 8.270 nan 0.000 0.422 347 N N -0.214 118.444 118.700 -0.070 0.000 2.069 347 N HA -0.190 4.566 4.740 0.026 0.000 0.191 347 N C 1.020 176.490 175.510 -0.067 0.000 1.031 347 N CA 1.960 54.977 53.050 -0.055 0.000 0.852 347 N CB -0.195 38.265 38.487 -0.045 0.000 1.018 347 N HN 0.304 nan 8.380 nan 0.000 0.423 348 D N -0.100 120.241 120.400 -0.099 0.000 2.178 348 D HA -0.112 4.544 4.640 0.026 0.000 0.202 348 D C 1.907 178.115 176.300 -0.153 0.000 0.974 348 D CA 0.698 54.631 54.000 -0.112 0.000 0.841 348 D CB -0.352 40.371 40.800 -0.128 0.000 0.953 348 D HN 0.493 nan 8.370 nan 0.000 0.478 349 Q N 0.052 119.698 119.800 -0.257 0.000 2.077 349 Q HA -0.145 4.211 4.340 0.026 0.000 0.206 349 Q C 2.364 178.388 176.000 0.040 0.000 0.989 349 Q CA 1.012 56.625 55.803 -0.317 0.000 0.853 349 Q CB -0.122 28.409 28.738 -0.346 0.000 0.907 349 Q HN 0.350 nan 8.270 nan 0.000 0.418 350 I N -0.273 120.300 120.570 0.006 0.000 2.202 350 I HA -0.241 3.945 4.170 0.026 0.000 0.242 350 I C 2.239 178.374 176.117 0.029 0.000 1.091 350 I CA 0.681 62.000 61.300 0.031 0.000 1.368 350 I CB -0.217 37.785 38.000 0.004 0.000 1.058 350 I HN 0.019 nan 8.210 nan 0.000 0.410 351 V N 1.075 120.995 119.914 0.010 0.000 2.287 351 V HA -0.298 3.837 4.120 0.026 0.000 0.248 351 V C 2.384 178.501 176.094 0.039 0.000 1.053 351 V CA 1.865 64.174 62.300 0.014 0.000 1.027 351 V CB -0.554 31.269 31.823 0.001 0.000 0.646 351 V HN 0.368 nan 8.190 nan 0.000 0.447 352 L N -1.101 120.162 121.223 0.067 0.000 2.046 352 L HA -0.173 4.183 4.340 0.026 0.000 0.208 352 L C 2.390 179.329 176.870 0.115 0.000 1.077 352 L CA 1.472 56.380 54.840 0.113 0.000 0.747 352 L CB -0.471 41.710 42.059 0.204 0.000 0.896 352 L HN 0.298 nan 8.230 nan 0.000 0.432 353 L N -0.583 120.722 121.223 0.138 0.000 2.072 353 L HA -0.159 4.197 4.340 0.026 0.000 0.205 353 L C 2.658 179.536 176.870 0.013 0.000 1.079 353 L CA 1.116 56.001 54.840 0.074 0.000 0.752 353 L CB -0.304 41.807 42.059 0.087 0.000 0.906 353 L HN 0.163 nan 8.230 nan 0.000 0.436 354 K N -0.094 120.306 120.400 -0.000 0.000 2.063 354 K HA -0.191 4.145 4.320 0.026 0.000 0.208 354 K C 2.128 178.720 176.600 -0.013 0.000 1.048 354 K CA 1.558 57.817 56.287 -0.047 0.000 0.928 354 K CB -0.195 32.284 32.500 -0.035 0.000 0.713 354 K HN 0.305 nan 8.250 nan 0.000 0.442 355 A N 0.343 123.176 122.820 0.022 0.000 1.898 355 A HA -0.005 4.331 4.320 0.026 0.000 0.214 355 A C 2.219 179.830 177.584 0.045 0.000 1.183 355 A CA 1.676 53.738 52.037 0.042 0.000 0.622 355 A CB -0.458 18.568 19.000 0.043 0.000 0.824 355 A HN 0.423 nan 8.150 nan 0.000 0.444 356 G N -1.439 107.383 108.800 0.036 0.000 2.796 356 G HA2 0.308 4.283 3.960 0.026 0.000 0.210 356 G HA3 0.308 4.283 3.960 0.026 0.000 0.210 356 G C 1.526 176.441 174.900 0.024 0.000 1.146 356 G CA 1.011 46.126 45.100 0.025 0.000 0.779 356 G HN 0.639 nan 8.290 nan 0.000 0.535 357 A N 1.076 123.913 122.820 0.028 0.000 1.865 357 A HA -0.094 4.242 4.320 0.026 0.000 0.217 357 A C 2.257 179.879 177.584 0.063 0.000 1.191 357 A CA 2.282 54.340 52.037 0.034 0.000 0.623 357 A CB -0.372 18.635 19.000 0.012 0.000 0.826 357 A HN 0.370 nan 8.150 nan 0.000 0.444 358 M N 0.070 119.740 119.600 0.116 0.000 2.229 358 M HA -0.093 4.403 4.480 0.026 0.000 0.264 358 M C 1.720 178.032 176.300 0.019 0.000 1.063 358 M CA 1.793 57.161 55.300 0.114 0.000 1.114 358 M CB -0.588 32.136 32.600 0.207 0.000 1.387 358 M HN 0.548 nan 8.290 nan 0.000 0.420 359 E N -1.008 119.200 120.200 0.013 0.000 2.058 359 E HA -0.185 4.180 4.350 0.026 0.000 0.194 359 E C 1.946 178.533 176.600 -0.021 0.000 0.997 359 E CA 1.712 58.097 56.400 -0.026 0.000 0.801 359 E CB -0.343 29.341 29.700 -0.026 0.000 0.746 359 E HN 0.378 nan 8.360 nan 0.000 0.450 360 V N 1.080 120.980 119.914 -0.024 0.000 2.343 360 V HA -0.227 3.909 4.120 0.026 0.000 0.247 360 V C 2.395 178.474 176.094 -0.024 0.000 1.051 360 V CA 1.287 63.557 62.300 -0.049 0.000 1.036 360 V CB -0.370 31.428 31.823 -0.041 0.000 0.654 360 V HN 0.125 nan 8.190 nan 0.000 0.451 361 V N -0.192 119.722 119.914 -0.001 0.000 2.332 361 V HA -0.278 3.857 4.120 0.026 0.000 0.248 361 V C 2.315 178.413 176.094 0.007 0.000 1.055 361 V CA 2.028 64.330 62.300 0.003 0.000 1.038 361 V CB -0.577 31.254 31.823 0.013 0.000 0.651 361 V HN 0.448 nan 8.190 nan 0.000 0.450 362 L N -0.581 120.649 121.223 0.012 0.000 2.083 362 L HA -0.149 4.207 4.340 0.026 0.000 0.209 362 L C 2.424 179.422 176.870 0.213 0.000 1.083 362 L CA 1.082 55.964 54.840 0.069 0.000 0.752 362 L CB -0.564 41.482 42.059 -0.021 0.000 0.899 362 L HN 0.202 nan 8.230 nan 0.000 0.433 363 V N -0.348 119.682 119.914 0.195 0.000 2.307 363 V HA -0.240 3.895 4.120 0.026 0.000 0.245 363 V C 2.511 178.654 176.094 0.082 0.000 1.045 363 V CA 1.621 64.040 62.300 0.198 0.000 1.024 363 V CB -0.600 31.305 31.823 0.137 0.000 0.651 363 V HN 0.395 nan 8.190 nan 0.000 0.449 364 R N -0.382 120.130 120.500 0.020 0.000 2.159 364 R HA -0.157 4.199 4.340 0.026 0.000 0.237 364 R C 2.286 178.602 176.300 0.027 0.000 1.131 364 R CA 1.660 57.765 56.100 0.008 0.000 0.982 364 R CB -0.439 29.857 30.300 -0.006 0.000 0.868 364 R HN 0.515 nan 8.270 nan 0.000 0.453 365 M N 1.008 120.624 119.600 0.026 0.000 2.202 365 M HA -0.209 4.286 4.480 0.026 0.000 0.262 365 M C 2.433 178.750 176.300 0.029 0.000 1.063 365 M CA 1.814 57.120 55.300 0.010 0.000 1.097 365 M CB -0.304 32.275 32.600 -0.036 0.000 1.382 365 M HN 0.435 nan 8.290 nan 0.000 0.413 366 C N 0.331 119.647 119.300 0.026 0.000 2.411 366 C HA -0.106 4.370 4.460 0.026 0.000 0.279 366 C C 2.375 177.430 174.990 0.109 0.000 1.288 366 C CA 0.929 59.973 59.018 0.044 0.000 1.764 366 C CB -1.653 26.092 27.740 0.009 0.000 1.974 366 C HN 0.578 nan 8.230 nan 0.000 0.498 367 R N 1.480 122.035 120.500 0.091 0.000 2.152 367 R HA 0.033 4.389 4.340 0.026 0.000 0.232 367 R C 2.120 178.478 176.300 0.098 0.000 1.117 367 R CA 1.547 57.697 56.100 0.084 0.000 0.981 367 R CB -0.317 30.019 30.300 0.060 0.000 0.870 367 R HN 0.673 nan 8.270 nan 0.000 0.451 368 A N -0.575 122.315 122.820 0.117 0.000 2.423 368 A HA 0.076 4.412 4.320 0.026 0.000 0.246 368 A C -0.465 177.290 177.584 0.285 0.000 1.278 368 A CA -0.306 51.822 52.037 0.152 0.000 0.903 368 A CB 0.118 19.174 19.000 0.094 0.000 0.997 368 A HN 0.275 nan 8.150 nan 0.000 0.510 369 Y N 0.575 120.942 120.300 0.113 0.000 2.341 369 Y HA 0.441 5.007 4.550 0.027 0.000 0.338 369 Y C -0.291 175.662 175.900 0.089 0.000 0.965 369 Y CA -1.304 56.846 58.100 0.082 0.000 1.108 369 Y CB 0.918 39.338 38.460 -0.068 0.000 1.180 369 Y HN 0.250 nan 8.280 nan 0.000 0.458 370 N N 4.665 123.094 118.700 -0.451 0.000 2.485 370 N HA 0.370 5.125 4.740 0.026 0.000 0.243 370 N C 0.407 175.487 175.510 -0.717 0.000 0.987 370 N CA 0.282 53.053 53.050 -0.466 0.000 0.940 370 N CB 1.111 39.365 38.487 -0.389 0.000 1.122 370 N HN 0.912 nan 8.380 nan 0.000 0.509 371 A N 3.304 125.836 122.820 -0.480 0.000 2.015 371 A HA -0.131 4.205 4.320 0.026 0.000 0.219 371 A C 1.565 179.132 177.584 -0.027 0.000 1.163 371 A CA 1.110 53.005 52.037 -0.237 0.000 0.646 371 A CB -0.098 18.753 19.000 -0.250 0.000 0.806 371 A HN 0.717 nan 8.150 nan 0.000 0.448 372 D N 0.660 121.004 120.400 -0.093 0.000 2.123 372 D HA -0.145 4.510 4.640 0.026 0.000 0.196 372 D C 1.149 177.438 176.300 -0.018 0.000 0.992 372 D CA 1.742 55.720 54.000 -0.037 0.000 0.833 372 D CB -0.192 40.565 40.800 -0.071 0.000 0.954 372 D HN 0.746 nan 8.370 nan 0.000 0.455 373 N N -1.237 117.427 118.700 -0.060 0.000 2.170 373 N HA 0.040 4.796 4.740 0.026 0.000 0.222 373 N C -0.465 175.061 175.510 0.027 0.000 1.218 373 N CA -0.237 52.804 53.050 -0.014 0.000 0.889 373 N CB 0.139 38.611 38.487 -0.025 0.000 1.083 373 N HN -0.096 nan 8.380 nan 0.000 0.520 374 R N -0.059 120.434 120.500 -0.011 0.000 3.336 374 R HA -0.131 4.225 4.340 0.026 0.000 0.260 374 R C -0.735 175.733 176.300 0.281 0.000 1.032 374 R CA 1.207 57.389 56.100 0.137 0.000 0.693 374 R CB -2.854 27.636 30.300 0.316 0.000 1.134 374 R HN 0.682 nan 8.270 nan 0.000 0.433 375 T N -3.790 110.802 114.554 0.063 0.000 2.932 375 T HA 0.725 5.091 4.350 0.026 0.000 0.289 375 T C -0.112 174.794 174.700 0.344 0.000 1.039 375 T CA -0.807 61.492 62.100 0.332 0.000 1.024 375 T CB 2.762 71.822 68.868 0.320 0.000 1.090 375 T HN 0.061 nan 8.240 nan 0.000 0.496 376 V N 1.810 121.981 119.914 0.428 0.000 2.823 376 V HA 0.647 4.783 4.120 0.026 0.000 0.312 376 V C -1.223 174.919 176.094 0.080 0.000 1.072 376 V CA -1.375 61.086 62.300 0.268 0.000 0.937 376 V CB 1.733 33.620 31.823 0.106 0.000 1.013 376 V HN 0.924 nan 8.190 nan 0.000 0.430 377 F N 7.259 126.978 119.950 -0.386 0.000 2.502 377 F HA 0.532 5.075 4.527 0.026 0.000 0.371 377 F C -0.763 174.976 175.800 -0.100 0.000 1.083 377 F CA -0.188 57.429 58.000 -0.639 0.000 1.174 377 F CB 0.352 38.924 39.000 -0.714 0.000 1.096 377 F HN 0.460 nan 8.300 nan 0.000 0.545 378 F N 5.481 125.030 119.950 -0.668 0.000 2.588 378 F HA 0.296 4.837 4.527 0.024 0.000 0.318 378 F C -0.106 175.442 175.800 -0.419 0.000 1.155 378 F CA -0.881 56.876 58.000 -0.406 0.000 0.967 378 F CB 1.041 40.002 39.000 -0.065 0.000 1.236 378 F HN 0.632 nan 8.300 nan 0.000 0.455 379 E N 4.215 123.801 120.200 -1.023 0.000 2.328 379 E HA -0.241 4.124 4.350 0.026 0.000 0.233 379 E C 0.993 177.374 176.600 -0.365 0.000 1.219 379 E CA 1.035 57.049 56.400 -0.644 0.000 0.717 379 E CB -1.420 27.940 29.700 -0.566 0.000 1.210 379 E HN 1.380 nan 8.360 nan 0.000 0.381 380 G N -0.518 107.830 108.800 -0.754 0.000 2.194 380 G HA2 -0.308 3.667 3.960 0.026 0.000 0.236 380 G HA3 -0.308 3.667 3.960 0.026 0.000 0.236 380 G C 0.202 174.730 174.900 -0.620 0.000 0.987 380 G CA 0.643 45.430 45.100 -0.523 0.000 0.635 380 G HN 0.278 nan 8.290 nan 0.000 0.520 381 K N -1.208 118.590 120.400 -1.003 0.000 2.495 381 K HA 0.573 4.909 4.320 0.026 0.000 0.268 381 K C -1.284 174.839 176.600 -0.795 0.000 1.008 381 K CA -1.031 54.704 56.287 -0.919 0.000 0.882 381 K CB 1.458 33.022 32.500 -1.561 0.000 1.443 381 K HN 0.010 nan 8.250 nan 0.000 0.447 382 Y N 0.128 120.237 120.300 -0.318 0.000 2.316 382 Y HA 0.428 4.994 4.550 0.027 0.000 0.331 382 Y C 0.821 176.771 175.900 0.082 0.000 1.083 382 Y CA 0.307 58.392 58.100 -0.025 0.000 1.206 382 Y CB 1.589 40.077 38.460 0.047 0.000 1.195 382 Y HN 0.640 nan 8.280 nan 0.000 0.497 383 G N 1.077 110.109 108.800 0.387 0.000 2.563 383 G HA2 0.539 4.515 3.960 0.026 0.000 0.302 383 G HA3 0.539 4.515 3.960 0.026 0.000 0.302 383 G C -0.344 174.759 174.900 0.339 0.000 1.301 383 G CA -0.686 44.646 45.100 0.387 0.000 0.965 383 G HN 0.877 nan 8.290 nan 0.000 0.480 384 G N -0.078 108.850 108.800 0.214 0.000 2.621 384 G HA2 0.412 4.388 3.960 0.026 0.000 0.271 384 G HA3 0.412 4.388 3.960 0.026 0.000 0.271 384 G C 1.424 176.330 174.900 0.009 0.000 1.236 384 G CA 0.006 45.218 45.100 0.186 0.000 0.958 384 G HN 0.920 nan 8.290 nan 0.000 0.512 385 M N -0.318 119.005 119.600 -0.462 0.000 2.202 385 M HA -0.077 4.419 4.480 0.026 0.000 0.262 385 M C 2.013 178.198 176.300 -0.192 0.000 1.063 385 M CA 2.185 57.082 55.300 -0.672 0.000 1.097 385 M CB -0.553 31.401 32.600 -1.077 0.000 1.382 385 M HN 0.574 nan 8.290 nan 0.000 0.413 386 E N 1.722 121.815 120.200 -0.179 0.000 2.267 386 E HA -0.213 4.153 4.350 0.026 0.000 0.197 386 E C 1.853 178.331 176.600 -0.203 0.000 0.998 386 E CA 1.254 57.572 56.400 -0.137 0.000 0.830 386 E CB -0.910 28.733 29.700 -0.094 0.000 0.751 386 E HN 0.578 nan 8.360 nan 0.000 0.491 387 L N 0.049 121.058 121.223 -0.355 0.000 2.187 387 L HA -0.092 4.264 4.340 0.026 0.000 0.213 387 L C 1.580 177.961 176.870 -0.815 0.000 1.100 387 L CA 1.411 55.834 54.840 -0.696 0.000 0.765 387 L CB -0.399 40.965 42.059 -1.160 0.000 0.904 387 L HN 0.044 nan 8.230 nan 0.000 0.437 388 F N -2.183 117.584 119.950 -0.305 0.000 2.641 388 F HA 0.219 4.762 4.527 0.026 0.000 0.302 388 F C 2.099 177.785 175.800 -0.189 0.000 1.098 388 F CA -0.212 57.605 58.000 -0.304 0.000 1.318 388 F CB -0.315 38.481 39.000 -0.340 0.000 1.035 388 F HN -0.102 nan 8.300 nan 0.000 0.551 389 R N 1.248 121.721 120.500 -0.045 0.000 2.117 389 R HA -0.226 4.130 4.340 0.026 0.000 0.243 389 R C 2.317 178.635 176.300 0.031 0.000 1.143 389 R CA 1.582 57.678 56.100 -0.007 0.000 0.968 389 R CB -0.292 29.994 30.300 -0.024 0.000 0.863 389 R HN 0.303 nan 8.270 nan 0.000 0.444 390 A N 0.603 123.435 122.820 0.019 0.000 2.070 390 A HA -0.098 4.238 4.320 0.026 0.000 0.220 390 A C 2.065 179.734 177.584 0.142 0.000 1.159 390 A CA 0.968 53.042 52.037 0.062 0.000 0.656 390 A CB -0.422 18.593 19.000 0.024 0.000 0.800 390 A HN 0.354 nan 8.150 nan 0.000 0.453 391 L N -1.140 120.139 121.223 0.094 0.000 2.191 391 L HA -0.058 4.297 4.340 0.026 0.000 0.212 391 L C 1.850 178.974 176.870 0.422 0.000 1.103 391 L CA 0.832 55.768 54.840 0.160 0.000 0.769 391 L CB -0.731 41.213 42.059 -0.191 0.000 0.908 391 L HN 0.606 nan 8.230 nan 0.000 0.438 392 G N 0.054 109.003 108.800 0.248 0.000 2.198 392 G HA2 -0.295 3.681 3.960 0.026 0.000 0.257 392 G HA3 -0.295 3.681 3.960 0.026 0.000 0.257 392 G C 0.279 175.311 174.900 0.220 0.000 1.042 392 G CA 0.151 45.390 45.100 0.233 0.000 0.791 392 G HN 0.565 nan 8.290 nan 0.000 0.502 393 C N -1.971 117.433 119.300 0.173 0.000 3.359 393 C HA 0.779 5.254 4.460 0.026 0.000 0.194 393 C C 1.705 176.731 174.990 0.061 0.000 1.659 393 C CA 0.190 59.289 59.018 0.136 0.000 1.338 393 C CB -0.211 27.641 27.740 0.186 0.000 2.109 393 C HN 0.276 nan 8.230 nan 0.000 0.518 394 S N 1.074 116.801 115.700 0.045 0.000 2.400 394 S HA -0.212 4.274 4.470 0.026 0.000 0.232 394 S C 1.903 176.500 174.600 -0.004 0.000 1.025 394 S CA 2.156 60.359 58.200 0.006 0.000 0.993 394 S CB -0.112 63.089 63.200 0.003 0.000 0.808 394 S HN 0.913 nan 8.310 nan 0.000 0.478 395 E N 0.571 120.782 120.200 0.018 0.000 2.072 395 E HA -0.127 4.239 4.350 0.026 0.000 0.191 395 E C 2.073 178.684 176.600 0.018 0.000 0.985 395 E CA 0.748 57.158 56.400 0.016 0.000 0.801 395 E CB -0.156 29.559 29.700 0.025 0.000 0.750 395 E HN 0.306 nan 8.360 nan 0.000 0.452 396 L N 1.197 122.436 121.223 0.026 0.000 2.012 396 L HA -0.197 4.158 4.340 0.026 0.000 0.210 396 L C 2.065 178.938 176.870 0.005 0.000 1.073 396 L CA 1.523 56.377 54.840 0.022 0.000 0.748 396 L CB -0.552 41.531 42.059 0.038 0.000 0.891 396 L HN 0.249 nan 8.230 nan 0.000 0.431 397 I N -0.894 119.663 120.570 -0.023 0.000 2.163 397 I HA -0.285 3.900 4.170 0.026 0.000 0.243 397 I C 2.746 178.872 176.117 0.015 0.000 1.085 397 I CA 1.701 62.974 61.300 -0.045 0.000 1.347 397 I CB -1.800 36.124 38.000 -0.127 0.000 1.044 397 I HN 0.358 nan 8.210 nan 0.000 0.408 398 S N 0.401 116.082 115.700 -0.031 0.000 2.370 398 S HA -0.179 4.306 4.470 0.026 0.000 0.226 398 S C 2.311 176.963 174.600 0.087 0.000 1.033 398 S CA 2.007 60.205 58.200 -0.004 0.000 1.011 398 S CB -0.122 63.066 63.200 -0.020 0.000 0.852 398 S HN 0.461 nan 8.310 nan 0.000 0.457 399 S N 1.081 116.822 115.700 0.068 0.000 2.370 399 S HA -0.030 4.456 4.470 0.026 0.000 0.226 399 S C 1.730 176.401 174.600 0.118 0.000 1.033 399 S CA 1.476 59.723 58.200 0.079 0.000 1.011 399 S CB -0.423 62.803 63.200 0.044 0.000 0.852 399 S HN 0.518 nan 8.310 nan 0.000 0.457 400 I N 0.208 120.846 120.570 0.114 0.000 2.179 400 I HA -0.166 4.019 4.170 0.026 0.000 0.242 400 I C 1.881 178.085 176.117 0.146 0.000 1.088 400 I CA 1.214 62.582 61.300 0.113 0.000 1.357 400 I CB -0.339 37.682 38.000 0.036 0.000 1.051 400 I HN 0.192 nan 8.210 nan 0.000 0.409 401 F N 1.188 121.111 119.950 -0.045 0.000 2.171 401 F HA -0.225 4.317 4.527 0.025 0.000 0.300 401 F C 2.225 177.960 175.800 -0.108 0.000 1.090 401 F CA 1.370 59.322 58.000 -0.080 0.000 1.293 401 F CB -0.721 38.311 39.000 0.053 0.000 1.013 401 F HN 0.102 nan 8.300 nan 0.000 0.486 402 D N -0.574 119.929 120.400 0.173 0.000 2.123 402 D HA -0.221 4.435 4.640 0.026 0.000 0.196 402 D C 2.126 178.471 176.300 0.075 0.000 0.992 402 D CA 1.101 55.165 54.000 0.107 0.000 0.833 402 D CB -0.649 40.213 40.800 0.103 0.000 0.954 402 D HN 0.227 nan 8.370 nan 0.000 0.455 403 F N 1.186 121.105 119.950 -0.052 0.000 2.102 403 F HA -0.157 4.387 4.527 0.028 0.000 0.298 403 F C 2.535 178.246 175.800 -0.149 0.000 1.105 403 F CA 1.231 59.189 58.000 -0.069 0.000 1.239 403 F CB -0.472 38.496 39.000 -0.054 0.000 0.991 403 F HN -0.182 nan 8.300 nan 0.000 0.474 404 S N -0.828 114.674 115.700 -0.330 0.000 2.383 404 S HA -0.264 4.221 4.470 0.026 0.000 0.229 404 S C 2.222 176.414 174.600 -0.681 0.000 1.030 404 S CA 1.329 59.144 58.200 -0.642 0.000 1.002 404 S CB -0.738 61.882 63.200 -0.968 0.000 0.829 404 S HN 0.577 nan 8.310 nan 0.000 0.467 405 H N 0.832 119.527 119.070 -0.625 0.000 2.389 405 H HA -0.047 4.525 4.556 0.026 0.000 0.299 405 H C 2.509 177.716 175.328 -0.202 0.000 1.081 405 H CA 1.775 57.687 56.048 -0.226 0.000 1.345 405 H CB -0.224 29.537 29.762 -0.003 0.000 1.393 405 H HN 0.581 nan 8.280 nan 0.000 0.520 406 S N 0.204 115.814 115.700 -0.150 0.000 2.382 406 S HA -0.108 4.377 4.470 0.026 0.000 0.228 406 S C 2.197 176.592 174.600 -0.342 0.000 1.027 406 S CA 0.798 58.883 58.200 -0.192 0.000 0.991 406 S CB -0.478 62.623 63.200 -0.165 0.000 0.823 406 S HN 0.158 nan 8.310 nan 0.000 0.469 407 L N 2.821 123.757 121.223 -0.479 0.000 2.141 407 L HA 0.055 4.411 4.340 0.026 0.000 0.209 407 L C 2.967 179.553 176.870 -0.475 0.000 1.094 407 L CA 1.641 56.193 54.840 -0.480 0.000 0.763 407 L CB -1.482 40.324 42.059 -0.421 0.000 0.908 407 L HN 0.677 nan 8.230 nan 0.000 0.437 408 S N -0.841 114.610 115.700 -0.416 0.000 2.419 408 S HA -0.134 4.352 4.470 0.026 0.000 0.233 408 S C 2.085 176.230 174.600 -0.758 0.000 1.016 408 S CA 0.822 58.751 58.200 -0.451 0.000 0.974 408 S CB -0.502 62.514 63.200 -0.306 0.000 0.786 408 S HN 0.314 nan 8.310 nan 0.000 0.492 409 A N 0.993 123.469 122.820 -0.574 0.000 2.067 409 A HA 0.241 4.577 4.320 0.026 0.000 0.219 409 A C 2.015 179.375 177.584 -0.373 0.000 1.158 409 A CA 0.952 52.720 52.037 -0.449 0.000 0.661 409 A CB -0.553 18.319 19.000 -0.213 0.000 0.801 409 A HN 0.492 nan 8.150 nan 0.000 0.452 410 L N -1.664 119.262 121.223 -0.494 0.000 2.270 410 L HA 0.063 4.419 4.340 0.026 0.000 0.210 410 L C 0.388 177.089 176.870 -0.282 0.000 1.104 410 L CA 0.915 55.484 54.840 -0.451 0.000 0.804 410 L CB -0.944 40.583 42.059 -0.887 0.000 0.937 410 L HN 0.635 nan 8.230 nan 0.000 0.450 411 H N -2.522 116.353 119.070 -0.325 0.000 2.677 411 H HA -0.193 4.379 4.556 0.027 0.000 0.321 411 H C -0.239 175.047 175.328 -0.070 0.000 1.171 411 H CA -0.221 55.733 56.048 -0.158 0.000 1.139 411 H CB -2.596 27.106 29.762 -0.099 0.000 1.515 411 H HN -0.046 nan 8.280 nan 0.000 0.423 412 F N 0.751 120.715 119.950 0.024 0.000 2.629 412 F HA -0.015 4.527 4.527 0.026 0.000 0.377 412 F C 1.471 177.301 175.800 0.050 0.000 1.101 412 F CA 0.643 58.662 58.000 0.031 0.000 1.301 412 F CB 0.376 39.373 39.000 -0.006 0.000 1.062 412 F HN 0.401 nan 8.300 nan 0.000 0.583 413 S N 2.381 118.259 115.700 0.297 0.000 2.608 413 S HA 0.122 4.608 4.470 0.026 0.000 0.261 413 S C 1.066 175.741 174.600 0.125 0.000 1.314 413 S CA -0.753 57.561 58.200 0.189 0.000 0.992 413 S CB 0.908 64.218 63.200 0.184 0.000 0.935 413 S HN 0.615 nan 8.310 nan 0.000 0.564 414 E N 0.955 121.211 120.200 0.093 0.000 2.110 414 E HA -0.148 4.218 4.350 0.026 0.000 0.193 414 E C 1.393 177.965 176.600 -0.046 0.000 0.988 414 E CA 1.341 57.776 56.400 0.058 0.000 0.804 414 E CB -0.456 29.326 29.700 0.137 0.000 0.745 414 E HN 0.689 nan 8.360 nan 0.000 0.458 415 D N 0.856 121.255 120.400 -0.002 0.000 2.144 415 D HA -0.123 4.533 4.640 0.026 0.000 0.199 415 D C 1.835 178.049 176.300 -0.143 0.000 0.984 415 D CA 0.813 54.751 54.000 -0.103 0.000 0.834 415 D CB -0.148 40.559 40.800 -0.155 0.000 0.955 415 D HN 0.327 nan 8.370 nan 0.000 0.465 416 E N 0.202 120.407 120.200 0.008 0.000 2.077 416 E HA -0.111 4.255 4.350 0.026 0.000 0.193 416 E C 2.318 178.722 176.600 -0.326 0.000 0.989 416 E CA 0.452 56.896 56.400 0.074 0.000 0.800 416 E CB -0.015 29.883 29.700 0.331 0.000 0.746 416 E HN 0.295 nan 8.360 nan 0.000 0.452 417 I N 1.122 121.399 120.570 -0.489 0.000 2.226 417 I HA -0.288 3.898 4.170 0.026 0.000 0.245 417 I C 2.547 178.185 176.117 -0.798 0.000 1.100 417 I CA 0.917 61.772 61.300 -0.743 0.000 1.374 417 I CB -0.318 37.297 38.000 -0.641 0.000 1.057 417 I HN 0.096 nan 8.210 nan 0.000 0.413 418 A N 0.977 123.309 122.820 -0.814 0.000 1.873 418 A HA -0.206 4.130 4.320 0.026 0.000 0.218 418 A C 2.274 179.677 177.584 -0.302 0.000 1.193 418 A CA 1.730 53.395 52.037 -0.620 0.000 0.629 418 A CB -0.942 17.899 19.000 -0.264 0.000 0.826 418 A HN 0.398 nan 8.150 nan 0.000 0.447 419 L N -2.567 118.484 121.223 -0.287 0.000 2.109 419 L HA -0.110 4.246 4.340 0.026 0.000 0.207 419 L C 2.592 179.113 176.870 -0.582 0.000 1.086 419 L CA 1.364 56.035 54.840 -0.283 0.000 0.760 419 L CB -0.546 41.469 42.059 -0.073 0.000 0.910 419 L HN 0.570 nan 8.230 nan 0.000 0.437 420 Y N 1.289 121.057 120.300 -0.888 0.000 2.163 420 Y HA -0.253 4.313 4.550 0.027 0.000 0.288 420 Y C 2.885 178.505 175.900 -0.467 0.000 1.136 420 Y CA 1.848 59.420 58.100 -0.880 0.000 1.147 420 Y CB -0.661 37.320 38.460 -0.798 0.000 0.987 420 Y HN 0.278 nan 8.280 nan 0.000 0.509 421 T N -1.479 112.738 114.554 -0.562 0.000 2.833 421 T HA -0.148 4.218 4.350 0.026 0.000 0.269 421 T C 2.132 176.746 174.700 -0.143 0.000 1.054 421 T CA 1.157 62.993 62.100 -0.439 0.000 1.135 421 T CB -1.034 67.570 68.868 -0.441 0.000 0.869 421 T HN 0.350 nan 8.240 nan 0.000 0.466 422 A N 1.687 124.499 122.820 -0.015 0.000 1.908 422 A HA 0.086 4.422 4.320 0.026 0.000 0.218 422 A C 2.410 179.931 177.584 -0.105 0.000 1.181 422 A CA 1.499 53.558 52.037 0.036 0.000 0.627 422 A CB -0.908 18.088 19.000 -0.007 0.000 0.818 422 A HN 0.557 nan 8.150 nan 0.000 0.445 423 L N -0.796 120.297 121.223 -0.217 0.000 2.179 423 L HA -0.088 4.268 4.340 0.026 0.000 0.208 423 L C 2.436 179.193 176.870 -0.189 0.000 1.096 423 L CA 0.489 55.219 54.840 -0.184 0.000 0.779 423 L CB -0.293 41.656 42.059 -0.183 0.000 0.922 423 L HN 0.232 nan 8.230 nan 0.000 0.443 424 V N 0.014 119.727 119.914 -0.334 0.000 2.343 424 V HA -0.294 3.842 4.120 0.026 0.000 0.247 424 V C 2.314 178.342 176.094 -0.111 0.000 1.051 424 V CA 1.798 63.937 62.300 -0.268 0.000 1.036 424 V CB -0.337 31.248 31.823 -0.397 0.000 0.654 424 V HN 0.337 nan 8.190 nan 0.000 0.451 425 L N -0.359 120.818 121.223 -0.076 0.000 2.068 425 L HA 0.092 4.447 4.340 0.026 0.000 0.204 425 L C 1.251 178.131 176.870 0.016 0.000 1.076 425 L CA 1.724 56.556 54.840 -0.014 0.000 0.753 425 L CB -0.136 41.915 42.059 -0.013 0.000 0.910 425 L HN 0.138 nan 8.230 nan 0.000 0.439 426 I N 2.217 122.784 120.570 -0.004 0.000 2.206 426 I HA 0.176 4.362 4.170 0.026 0.000 0.292 426 I C -0.262 175.842 176.117 -0.020 0.000 1.156 426 I CA 0.091 61.399 61.300 0.013 0.000 1.356 426 I CB -1.582 36.424 38.000 0.009 0.000 1.494 426 I HN 0.289 nan 8.210 nan 0.000 0.601 427 N N 3.905 122.595 118.700 -0.016 0.000 2.511 427 N HA 0.355 5.110 4.740 0.026 0.000 0.249 427 N C 0.687 176.150 175.510 -0.078 0.000 0.971 427 N CA -0.281 52.747 53.050 -0.037 0.000 0.938 427 N CB 1.882 40.379 38.487 0.016 0.000 1.131 427 N HN 0.459 nan 8.380 nan 0.000 0.505 428 A N 3.126 125.829 122.820 -0.195 0.000 2.239 428 A HA -0.069 4.267 4.320 0.026 0.000 0.209 428 A C 0.832 178.299 177.584 -0.195 0.000 1.171 428 A CA 0.789 52.702 52.037 -0.206 0.000 0.768 428 A CB -0.429 18.431 19.000 -0.233 0.000 0.790 428 A HN 0.746 nan 8.150 nan 0.000 0.478 429 H N 0.010 119.098 119.070 0.030 0.000 2.539 429 H HA 0.127 4.698 4.556 0.025 0.000 0.269 429 H C 0.090 175.432 175.328 0.024 0.000 0.980 429 H CA 0.053 56.118 56.048 0.029 0.000 1.152 429 H CB 0.061 29.845 29.762 0.037 0.000 1.407 429 H HN 0.238 nan 8.280 nan 0.000 0.564 430 R N 2.189 122.747 120.500 0.098 0.000 2.449 430 R HA 0.148 4.503 4.340 0.026 0.000 0.296 430 R C -2.330 174.004 176.300 0.056 0.000 1.047 430 R CA -2.103 54.039 56.100 0.071 0.000 1.018 430 R CB -0.491 29.836 30.300 0.045 0.000 0.962 430 R HN 0.141 nan 8.270 nan 0.000 0.428 431 P HA 0.107 nan 4.420 nan 0.000 0.268 431 P C 0.703 178.017 177.300 0.024 0.000 1.205 431 P CA 0.358 63.480 63.100 0.037 0.000 0.771 431 P CB 0.664 32.384 31.700 0.033 0.000 0.858 432 G N 1.207 110.017 108.800 0.016 0.000 2.176 432 G HA2 -0.203 3.773 3.960 0.026 0.000 0.232 432 G HA3 -0.203 3.773 3.960 0.026 0.000 0.232 432 G C -0.044 174.854 174.900 -0.002 0.000 0.986 432 G CA -0.486 44.618 45.100 0.007 0.000 0.643 432 G HN 0.456 nan 8.290 nan 0.000 0.522 433 L N 0.568 121.789 121.223 -0.002 0.000 2.453 433 L HA 0.241 4.597 4.340 0.026 0.000 0.272 433 L C 1.777 178.636 176.870 -0.019 0.000 1.182 433 L CA 0.200 55.030 54.840 -0.016 0.000 0.858 433 L CB 0.813 42.862 42.059 -0.018 0.000 1.120 433 L HN 0.271 nan 8.230 nan 0.000 0.474 434 Q N 1.211 120.994 119.800 -0.029 0.000 2.376 434 Q HA 0.049 4.405 4.340 0.026 0.000 0.206 434 Q C -0.138 175.842 176.000 -0.033 0.000 0.921 434 Q CA 0.673 56.459 55.803 -0.028 0.000 0.911 434 Q CB 0.513 29.232 28.738 -0.031 0.000 1.032 434 Q HN 0.605 nan 8.270 nan 0.000 0.510 435 E N 0.352 120.527 120.200 -0.042 0.000 3.786 435 E HA 0.100 4.466 4.350 0.026 0.000 0.215 435 E C -0.058 176.515 176.600 -0.046 0.000 1.188 435 E CA -0.139 56.234 56.400 -0.045 0.000 1.248 435 E CB 0.727 30.394 29.700 -0.055 0.000 1.260 435 E HN 0.082 nan 8.360 nan 0.000 0.426 436 K N 1.174 121.553 120.400 -0.035 0.000 2.059 436 K HA -0.220 4.116 4.320 0.026 0.000 0.212 436 K C 1.991 178.567 176.600 -0.041 0.000 1.050 436 K CA 1.287 57.554 56.287 -0.033 0.000 0.927 436 K CB 0.201 32.691 32.500 -0.016 0.000 0.714 436 K HN 0.060 nan 8.250 nan 0.000 0.447 437 R N 1.131 121.608 120.500 -0.039 0.000 2.105 437 R HA -0.098 4.258 4.340 0.026 0.000 0.239 437 R C 2.014 178.283 176.300 -0.051 0.000 1.135 437 R CA 1.538 57.612 56.100 -0.044 0.000 0.967 437 R CB -0.210 30.064 30.300 -0.043 0.000 0.861 437 R HN 0.310 nan 8.270 nan 0.000 0.442 438 K N -0.253 120.115 120.400 -0.053 0.000 2.057 438 K HA -0.067 4.269 4.320 0.026 0.000 0.207 438 K C 2.017 178.585 176.600 -0.054 0.000 1.049 438 K CA 1.360 57.613 56.287 -0.056 0.000 0.931 438 K CB -0.045 32.416 32.500 -0.065 0.000 0.714 438 K HN -0.013 nan 8.250 nan 0.000 0.440 439 V N 1.674 121.553 119.914 -0.057 0.000 2.427 439 V HA -0.205 3.931 4.120 0.026 0.000 0.248 439 V C 1.895 177.962 176.094 -0.045 0.000 1.051 439 V CA 1.668 63.937 62.300 -0.053 0.000 1.048 439 V CB -0.459 31.329 31.823 -0.058 0.000 0.666 439 V HN 0.314 nan 8.190 nan 0.000 0.456 440 E N -0.062 120.108 120.200 -0.050 0.000 2.077 440 E HA -0.308 4.058 4.350 0.026 0.000 0.193 440 E C 2.275 178.877 176.600 0.004 0.000 0.989 440 E CA 1.492 57.868 56.400 -0.040 0.000 0.800 440 E CB -0.156 29.515 29.700 -0.050 0.000 0.746 440 E HN 0.503 nan 8.360 nan 0.000 0.452 441 Q N 0.737 120.530 119.800 -0.012 0.000 2.084 441 Q HA -0.158 4.198 4.340 0.026 0.000 0.202 441 Q C 2.020 178.044 176.000 0.040 0.000 0.978 441 Q CA 1.002 56.812 55.803 0.011 0.000 0.844 441 Q CB -0.222 28.495 28.738 -0.035 0.000 0.898 441 Q HN 0.219 nan 8.270 nan 0.000 0.426 442 L N 0.479 121.706 121.223 0.007 0.000 2.017 442 L HA -0.170 4.186 4.340 0.026 0.000 0.208 442 L C 2.330 179.207 176.870 0.011 0.000 1.073 442 L CA 2.210 57.051 54.840 0.003 0.000 0.745 442 L CB -0.927 41.125 42.059 -0.011 0.000 0.894 442 L HN 0.438 nan 8.230 nan 0.000 0.432 443 Q N -1.919 117.890 119.800 0.014 0.000 2.061 443 Q HA -0.307 4.048 4.340 0.026 0.000 0.204 443 Q C 2.320 178.348 176.000 0.047 0.000 0.984 443 Q CA 2.241 58.051 55.803 0.012 0.000 0.846 443 Q CB -0.458 28.277 28.738 -0.004 0.000 0.902 443 Q HN 0.604 nan 8.270 nan 0.000 0.421 444 Y N 1.342 121.621 120.300 -0.035 0.000 2.181 444 Y HA -0.224 4.342 4.550 0.026 0.000 0.288 444 Y C 1.891 177.779 175.900 -0.020 0.000 1.146 444 Y CA 1.930 60.019 58.100 -0.018 0.000 1.164 444 Y CB -0.217 38.236 38.460 -0.012 0.000 0.982 444 Y HN 0.265 nan 8.280 nan 0.000 0.515 445 N N 0.185 118.884 118.700 -0.002 0.000 2.142 445 N HA -0.155 4.600 4.740 0.026 0.000 0.186 445 N C 1.978 177.427 175.510 -0.101 0.000 1.023 445 N CA 1.535 54.544 53.050 -0.068 0.000 0.852 445 N CB -0.637 37.850 38.487 0.000 0.000 0.998 445 N HN 0.388 nan 8.380 nan 0.000 0.424 446 L N 1.313 122.493 121.223 -0.072 0.000 2.079 446 L HA -0.157 4.198 4.340 0.026 0.000 0.210 446 L C 2.159 178.972 176.870 -0.095 0.000 1.081 446 L CA 1.202 56.001 54.840 -0.067 0.000 0.752 446 L CB -0.340 41.683 42.059 -0.061 0.000 0.896 446 L HN 0.207 nan 8.230 nan 0.000 0.433 447 E N 0.090 120.181 120.200 -0.182 0.000 2.051 447 E HA -0.229 4.137 4.350 0.026 0.000 0.192 447 E C 2.346 178.641 176.600 -0.508 0.000 0.991 447 E CA 1.137 57.318 56.400 -0.366 0.000 0.799 447 E CB -0.163 29.310 29.700 -0.379 0.000 0.748 447 E HN 0.435 nan 8.360 nan 0.000 0.449 448 L N 0.615 121.593 121.223 -0.408 0.000 2.012 448 L HA -0.253 4.103 4.340 0.026 0.000 0.210 448 L C 2.638 179.482 176.870 -0.042 0.000 1.073 448 L CA 1.148 55.846 54.840 -0.238 0.000 0.748 448 L CB -0.619 41.294 42.059 -0.243 0.000 0.891 448 L HN 0.174 nan 8.230 nan 0.000 0.431 449 A N -0.048 122.761 122.820 -0.018 0.000 1.865 449 A HA -0.293 4.043 4.320 0.026 0.000 0.217 449 A C 2.187 179.907 177.584 0.226 0.000 1.191 449 A CA 1.926 54.019 52.037 0.092 0.000 0.623 449 A CB -0.921 18.111 19.000 0.053 0.000 0.826 449 A HN 0.399 nan 8.150 nan 0.000 0.444 450 F N 0.539 120.482 119.950 -0.013 0.000 2.102 450 F HA -0.153 4.390 4.527 0.028 0.000 0.298 450 F C 2.352 178.274 175.800 0.203 0.000 1.105 450 F CA 1.967 60.007 58.000 0.067 0.000 1.239 450 F CB -0.699 38.301 39.000 0.001 0.000 0.991 450 F HN 0.384 nan 8.300 nan 0.000 0.474 451 H N -1.619 117.471 119.070 0.034 0.000 2.357 451 H HA -0.115 4.457 4.556 0.026 0.000 0.301 451 H C 2.178 177.479 175.328 -0.045 0.000 1.082 451 H CA 1.809 57.793 56.048 -0.107 0.000 1.342 451 H CB -1.167 28.562 29.762 -0.056 0.000 1.389 451 H HN 0.433 nan 8.280 nan 0.000 0.511 452 H N 0.005 119.129 119.070 0.091 0.000 2.290 452 H HA -0.153 4.419 4.556 0.026 0.000 0.298 452 H C 2.483 177.831 175.328 0.034 0.000 1.087 452 H CA 2.150 58.224 56.048 0.045 0.000 1.291 452 H CB -0.276 29.517 29.762 0.052 0.000 1.369 452 H HN 0.441 nan 8.280 nan 0.000 0.492 453 H N 0.091 119.163 119.070 0.003 0.000 2.353 453 H HA -0.103 4.469 4.556 0.027 0.000 0.300 453 H C 2.279 177.529 175.328 -0.129 0.000 1.090 453 H CA 1.712 57.731 56.048 -0.050 0.000 1.327 453 H CB -0.032 29.789 29.762 0.098 0.000 1.383 453 H HN 0.383 nan 8.280 nan 0.000 0.508 454 L N -0.370 120.772 121.223 -0.135 0.000 2.056 454 L HA -0.193 4.163 4.340 0.026 0.000 0.207 454 L C 3.242 179.936 176.870 -0.293 0.000 1.078 454 L CA 0.943 55.643 54.840 -0.233 0.000 0.749 454 L CB -0.531 41.355 42.059 -0.288 0.000 0.901 454 L HN 0.380 nan 8.230 nan 0.000 0.433 455 C N 0.586 119.718 119.300 -0.280 0.000 2.432 455 C HA -0.159 4.317 4.460 0.026 0.000 0.277 455 C C 2.886 177.578 174.990 -0.496 0.000 1.249 455 C CA 0.921 59.752 59.018 -0.311 0.000 1.725 455 C CB -0.568 27.041 27.740 -0.217 0.000 2.028 455 C HN 0.377 nan 8.230 nan 0.000 0.477 456 K N -0.168 119.922 120.400 -0.516 0.000 2.209 456 K HA -0.108 4.227 4.320 0.026 0.000 0.204 456 K C 1.713 177.979 176.600 -0.557 0.000 1.048 456 K CA 1.930 57.905 56.287 -0.521 0.000 0.940 456 K CB -0.407 31.820 32.500 -0.456 0.000 0.729 456 K HN 0.786 nan 8.250 nan 0.000 0.451 457 T N -2.740 111.505 114.554 -0.515 0.000 3.105 457 T HA 0.048 4.414 4.350 0.026 0.000 0.253 457 T C 0.024 174.616 174.700 -0.181 0.000 1.047 457 T CA -0.378 61.532 62.100 -0.317 0.000 0.944 457 T CB -0.158 68.515 68.868 -0.326 0.000 1.016 457 T HN 0.202 nan 8.240 nan 0.000 0.544 458 H N 1.221 120.207 119.070 -0.140 0.000 2.756 458 H HA -0.099 4.473 4.556 0.026 0.000 0.315 458 H C 0.295 175.564 175.328 -0.098 0.000 1.210 458 H CA 0.625 56.609 56.048 -0.107 0.000 1.150 458 H CB -1.246 28.465 29.762 -0.085 0.000 1.463 458 H HN 0.421 nan 8.280 nan 0.000 0.427 459 R N 0.335 120.784 120.500 -0.085 0.000 2.596 459 R HA 0.101 4.457 4.340 0.026 0.000 0.369 459 R C 1.392 177.629 176.300 -0.106 0.000 1.042 459 R CA -0.138 55.922 56.100 -0.067 0.000 1.120 459 R CB 0.485 30.756 30.300 -0.048 0.000 1.353 459 R HN 0.497 nan 8.270 nan 0.000 0.564 460 Q N 0.301 120.023 119.800 -0.130 0.000 2.364 460 Q HA -0.083 4.273 4.340 0.026 0.000 0.207 460 Q C 1.650 177.579 176.000 -0.119 0.000 0.970 460 Q CA 1.629 57.334 55.803 -0.164 0.000 0.888 460 Q CB 0.128 28.760 28.738 -0.177 0.000 0.951 460 Q HN 0.256 nan 8.270 nan 0.000 0.469 461 S N 0.990 116.643 115.700 -0.078 0.000 2.442 461 S HA -0.161 4.325 4.470 0.026 0.000 0.236 461 S C 1.976 176.540 174.600 -0.060 0.000 1.007 461 S CA 1.028 59.193 58.200 -0.060 0.000 0.965 461 S CB -0.765 62.409 63.200 -0.044 0.000 0.773 461 S HN 0.602 nan 8.310 nan 0.000 0.504 462 I N -0.779 119.753 120.570 -0.064 0.000 2.493 462 I HA -0.060 4.125 4.170 0.026 0.000 0.254 462 I C 2.165 178.259 176.117 -0.037 0.000 1.160 462 I CA 1.010 62.276 61.300 -0.056 0.000 1.445 462 I CB -0.536 37.446 38.000 -0.031 0.000 1.086 462 I HN 0.198 nan 8.210 nan 0.000 0.433 463 L N 1.726 122.920 121.223 -0.049 0.000 2.042 463 L HA -0.204 4.152 4.340 0.026 0.000 0.210 463 L C 3.048 179.926 176.870 0.014 0.000 1.076 463 L CA 1.639 56.474 54.840 -0.008 0.000 0.749 463 L CB -0.782 41.231 42.059 -0.077 0.000 0.893 463 L HN 0.422 nan 8.230 nan 0.000 0.432 464 A N -0.381 122.432 122.820 -0.012 0.000 2.067 464 A HA -0.163 4.173 4.320 0.026 0.000 0.219 464 A C 2.154 179.737 177.584 -0.001 0.000 1.158 464 A CA 1.322 53.359 52.037 -0.000 0.000 0.661 464 A CB -0.247 18.746 19.000 -0.012 0.000 0.801 464 A HN 0.370 nan 8.150 nan 0.000 0.452 465 K N -0.675 119.711 120.400 -0.023 0.000 2.393 465 K HA 0.290 4.625 4.320 0.026 0.000 0.193 465 K C -0.020 176.549 176.600 -0.052 0.000 1.026 465 K CA -0.269 55.990 56.287 -0.046 0.000 1.064 465 K CB 0.020 32.468 32.500 -0.088 0.000 0.833 465 K HN 0.401 nan 8.250 nan 0.000 0.521 466 L N 2.655 123.865 121.223 -0.021 0.000 2.482 466 L HA 0.069 4.425 4.340 0.026 0.000 0.273 466 L C -1.951 174.958 176.870 0.064 0.000 1.228 466 L CA -1.876 52.953 54.840 -0.018 0.000 0.827 466 L CB -0.260 41.803 42.059 0.007 0.000 1.099 466 L HN -0.085 nan 8.230 nan 0.000 0.494 467 P HA 0.079 nan 4.420 nan 0.000 0.265 467 P C -2.395 175.031 177.300 0.210 0.000 1.193 467 P CA -0.805 62.439 63.100 0.239 0.000 0.765 467 P CB -0.430 31.565 31.700 0.491 0.000 0.823 468 P HA 0.030 nan 4.420 nan 0.000 0.268 468 P C 0.124 177.502 177.300 0.130 0.000 1.208 468 P CA 0.008 63.184 63.100 0.127 0.000 0.777 468 P CB 0.390 32.151 31.700 0.101 0.000 0.875 469 K N 1.478 121.942 120.400 0.108 0.000 2.484 469 K HA 0.141 4.477 4.320 0.026 0.000 0.280 469 K C 1.196 177.839 176.600 0.071 0.000 1.013 469 K CA 1.174 57.518 56.287 0.095 0.000 1.029 469 K CB -0.552 31.990 32.500 0.071 0.000 0.902 469 K HN 0.797 nan 8.250 nan 0.000 0.481 470 G N 3.395 112.233 108.800 0.064 0.000 2.217 470 G HA2 -0.263 3.712 3.960 0.026 0.000 0.246 470 G HA3 -0.263 3.712 3.960 0.026 0.000 0.246 470 G C 0.956 175.869 174.900 0.022 0.000 0.990 470 G CA 0.447 45.571 45.100 0.039 0.000 0.627 470 G HN 0.641 nan 8.290 nan 0.000 0.522 471 K N 0.909 121.330 120.400 0.035 0.000 2.002 471 K HA 0.209 4.545 4.320 0.026 0.000 0.209 471 K C 2.605 179.127 176.600 -0.131 0.000 1.048 471 K CA 1.821 58.106 56.287 -0.005 0.000 0.930 471 K CB -0.865 31.688 32.500 0.088 0.000 0.714 471 K HN 0.493 nan 8.250 nan 0.000 0.438 472 L N 0.454 121.593 121.223 -0.140 0.000 2.042 472 L HA -0.148 4.208 4.340 0.026 0.000 0.210 472 L C 2.728 179.521 176.870 -0.128 0.000 1.076 472 L CA 1.341 56.041 54.840 -0.232 0.000 0.749 472 L CB -0.295 41.694 42.059 -0.117 0.000 0.893 472 L HN 0.182 nan 8.230 nan 0.000 0.432 473 R N -0.839 119.633 120.500 -0.048 0.000 2.091 473 R HA -0.182 4.174 4.340 0.026 0.000 0.238 473 R C 2.606 178.897 176.300 -0.015 0.000 1.136 473 R CA 1.671 57.765 56.100 -0.010 0.000 0.959 473 R CB -0.465 29.844 30.300 0.015 0.000 0.856 473 R HN 0.315 nan 8.270 nan 0.000 0.437 474 S N 0.914 116.597 115.700 -0.029 0.000 2.353 474 S HA -0.122 4.364 4.470 0.026 0.000 0.222 474 S C 2.044 176.623 174.600 -0.037 0.000 1.035 474 S CA 1.112 59.298 58.200 -0.023 0.000 1.025 474 S CB -0.193 62.995 63.200 -0.020 0.000 0.902 474 S HN 0.240 nan 8.310 nan 0.000 0.440 475 L N 0.720 121.885 121.223 -0.096 0.000 2.042 475 L HA -0.152 4.204 4.340 0.026 0.000 0.210 475 L C 2.856 179.698 176.870 -0.046 0.000 1.076 475 L CA 1.344 56.120 54.840 -0.107 0.000 0.749 475 L CB -0.810 41.105 42.059 -0.240 0.000 0.893 475 L HN 0.476 nan 8.230 nan 0.000 0.432 476 C N -0.617 118.662 119.300 -0.035 0.000 2.440 476 C HA -0.128 4.348 4.460 0.026 0.000 0.278 476 C C 3.276 178.324 174.990 0.097 0.000 1.295 476 C CA 1.024 60.070 59.018 0.048 0.000 1.738 476 C CB -0.866 26.915 27.740 0.068 0.000 1.987 476 C HN 0.706 nan 8.230 nan 0.000 0.492 477 S N 0.874 116.609 115.700 0.059 0.000 2.382 477 S HA -0.243 4.243 4.470 0.026 0.000 0.228 477 S C 1.673 176.301 174.600 0.048 0.000 1.027 477 S CA 1.381 59.614 58.200 0.056 0.000 0.991 477 S CB -0.633 62.590 63.200 0.038 0.000 0.823 477 S HN 0.755 nan 8.310 nan 0.000 0.469 478 Q N 0.138 119.965 119.800 0.046 0.000 2.119 478 Q HA -0.152 4.204 4.340 0.026 0.000 0.201 478 Q C 2.162 178.208 176.000 0.077 0.000 0.972 478 Q CA 1.613 57.447 55.803 0.052 0.000 0.847 478 Q CB -0.394 28.369 28.738 0.041 0.000 0.903 478 Q HN 0.895 nan 8.270 nan 0.000 0.433 479 H N 0.558 119.618 119.070 -0.016 0.000 2.319 479 H HA -0.114 4.459 4.556 0.028 0.000 0.299 479 H C 1.822 177.161 175.328 0.018 0.000 1.092 479 H CA 1.822 57.848 56.048 -0.036 0.000 1.302 479 H CB -0.275 29.378 29.762 -0.182 0.000 1.373 479 H HN -0.017 nan 8.280 nan 0.000 0.497 480 V N 0.954 120.736 119.914 -0.219 0.000 2.343 480 V HA -0.246 3.889 4.120 0.026 0.000 0.247 480 V C 2.520 178.577 176.094 -0.062 0.000 1.051 480 V CA 2.225 64.417 62.300 -0.179 0.000 1.036 480 V CB -0.656 31.176 31.823 0.015 0.000 0.654 480 V HN 0.631 nan 8.190 nan 0.000 0.451 481 E N 0.142 120.339 120.200 -0.006 0.000 2.051 481 E HA -0.258 4.108 4.350 0.026 0.000 0.192 481 E C 2.439 179.067 176.600 0.047 0.000 0.991 481 E CA 1.176 57.589 56.400 0.022 0.000 0.799 481 E CB -0.046 29.673 29.700 0.032 0.000 0.748 481 E HN 0.335 nan 8.360 nan 0.000 0.449 482 R N 0.476 121.035 120.500 0.098 0.000 2.096 482 R HA -0.130 4.225 4.340 0.026 0.000 0.235 482 R C 2.439 178.842 176.300 0.172 0.000 1.127 482 R CA 0.800 57.026 56.100 0.210 0.000 0.968 482 R CB -1.219 29.301 30.300 0.366 0.000 0.861 482 R HN 0.324 nan 8.270 nan 0.000 0.440 483 L N 1.573 122.871 121.223 0.125 0.000 2.017 483 L HA -0.154 4.202 4.340 0.026 0.000 0.208 483 L C 2.051 178.929 176.870 0.013 0.000 1.073 483 L CA 1.755 56.632 54.840 0.062 0.000 0.745 483 L CB -0.544 41.563 42.059 0.080 0.000 0.894 483 L HN 0.138 nan 8.230 nan 0.000 0.432 484 Q N -0.480 119.330 119.800 0.017 0.000 2.135 484 Q HA -0.206 4.150 4.340 0.026 0.000 0.204 484 Q C 2.287 178.283 176.000 -0.006 0.000 0.981 484 Q CA 2.104 57.911 55.803 0.007 0.000 0.856 484 Q CB -0.264 28.478 28.738 0.007 0.000 0.902 484 Q HN 0.599 nan 8.270 nan 0.000 0.425 485 I N -0.111 120.459 120.570 -0.001 0.000 2.202 485 I HA -0.254 3.932 4.170 0.026 0.000 0.242 485 I C 2.184 178.279 176.117 -0.036 0.000 1.091 485 I CA 0.957 62.259 61.300 0.002 0.000 1.368 485 I CB -0.286 37.736 38.000 0.037 0.000 1.058 485 I HN 0.146 nan 8.210 nan 0.000 0.410 486 F N 1.683 121.464 119.950 -0.282 0.000 2.069 486 F HA -0.323 4.215 4.527 0.020 0.000 0.298 486 F C 2.702 178.329 175.800 -0.289 0.000 1.113 486 F CA 2.149 59.877 58.000 -0.453 0.000 1.214 486 F CB -0.557 37.721 39.000 -1.203 0.000 0.978 486 F HN 0.023 nan 8.300 nan 0.000 0.474 487 Q N -1.087 118.536 119.800 -0.295 0.000 2.096 487 Q HA -0.328 4.027 4.340 0.026 0.000 0.204 487 Q C 2.260 178.082 176.000 -0.297 0.000 0.982 487 Q CA 2.010 57.627 55.803 -0.309 0.000 0.850 487 Q CB -0.449 28.221 28.738 -0.114 0.000 0.901 487 Q HN 0.692 nan 8.270 nan 0.000 0.422 488 H N -0.214 118.695 119.070 -0.268 0.000 2.352 488 H HA -0.105 4.464 4.556 0.021 0.000 0.299 488 H C 1.698 176.833 175.328 -0.322 0.000 1.097 488 H CA 1.927 57.835 56.048 -0.234 0.000 1.311 488 H CB -0.067 29.597 29.762 -0.163 0.000 1.377 488 H HN 0.245 nan 8.280 nan 0.000 0.504 489 L N -1.030 119.920 121.223 -0.456 0.000 2.179 489 L HA -0.047 4.309 4.340 0.026 0.000 0.208 489 L C 0.586 176.848 176.870 -1.013 0.000 1.096 489 L CA 0.770 55.203 54.840 -0.680 0.000 0.779 489 L CB 0.035 41.737 42.059 -0.595 0.000 0.922 489 L HN 0.424 nan 8.230 nan 0.000 0.443 490 H N -0.898 117.761 119.070 -0.685 0.000 2.511 490 H HA 0.196 4.766 4.556 0.023 0.000 0.228 490 H C -1.770 173.237 175.328 -0.536 0.000 1.424 490 H CA -1.366 54.301 56.048 -0.634 0.000 1.321 490 H CB 0.523 29.819 29.762 -0.776 0.000 1.720 490 H HN 0.068 nan 8.280 nan 0.000 0.512 491 P HA -0.102 nan 4.420 nan 0.000 0.220 491 P C 1.529 178.721 177.300 -0.180 0.000 1.148 491 P CA 0.684 63.634 63.100 -0.251 0.000 0.803 491 P CB 0.540 32.110 31.700 -0.216 0.000 0.782 492 I N -0.784 119.693 120.570 -0.156 0.000 2.500 492 I HA -0.099 4.087 4.170 0.026 0.000 0.252 492 I C 2.556 178.615 176.117 -0.098 0.000 1.142 492 I CA 0.713 61.944 61.300 -0.116 0.000 1.451 492 I CB -1.744 36.188 38.000 -0.114 0.000 1.093 492 I HN -0.152 nan 8.210 nan 0.000 0.430 493 V N 0.864 120.718 119.914 -0.100 0.000 2.343 493 V HA -0.223 3.913 4.120 0.026 0.000 0.247 493 V C 2.729 178.829 176.094 0.011 0.000 1.051 493 V CA 1.375 63.674 62.300 -0.001 0.000 1.036 493 V CB -0.542 31.369 31.823 0.147 0.000 0.654 493 V HN 0.191 nan 8.190 nan 0.000 0.451 494 V N -0.649 119.139 119.914 -0.211 0.000 2.295 494 V HA -0.313 3.823 4.120 0.026 0.000 0.246 494 V C 2.471 178.520 176.094 -0.077 0.000 1.049 494 V CA 2.018 64.046 62.300 -0.453 0.000 1.024 494 V CB -0.724 30.801 31.823 -0.498 0.000 0.648 494 V HN 0.551 nan 8.190 nan 0.000 0.447 495 Q N -0.461 119.309 119.800 -0.051 0.000 2.096 495 Q HA -0.219 4.137 4.340 0.026 0.000 0.204 495 Q C 2.352 178.381 176.000 0.047 0.000 0.982 495 Q CA 2.035 57.842 55.803 0.006 0.000 0.850 495 Q CB -0.286 28.438 28.738 -0.024 0.000 0.901 495 Q HN 0.691 nan 8.270 nan 0.000 0.422 496 A N -0.375 122.470 122.820 0.042 0.000 1.975 496 A HA 0.166 4.502 4.320 0.026 0.000 0.215 496 A C 1.835 179.482 177.584 0.104 0.000 1.170 496 A CA 1.325 53.391 52.037 0.048 0.000 0.656 496 A CB -0.001 18.999 19.000 0.001 0.000 0.821 496 A HN 0.367 nan 8.150 nan 0.000 0.449 497 A N -1.797 121.139 122.820 0.194 0.000 2.009 497 A HA 0.542 4.878 4.320 0.026 0.000 0.197 497 A C 0.177 177.964 177.584 0.337 0.000 1.471 497 A CA -0.293 51.898 52.037 0.257 0.000 0.973 497 A CB -0.068 19.121 19.000 0.314 0.000 1.020 497 A HN 0.226 nan 8.150 nan 0.000 0.476 498 F N 1.601 121.615 119.950 0.106 0.000 2.529 498 F HA 0.342 4.888 4.527 0.031 0.000 0.365 498 F C -2.143 173.724 175.800 0.113 0.000 1.102 498 F CA -2.255 55.798 58.000 0.088 0.000 1.271 498 F CB -0.002 39.083 39.000 0.141 0.000 1.120 498 F HN 0.016 nan 8.300 nan 0.000 0.579 499 P HA 0.054 nan 4.420 nan 0.000 0.264 499 P C -2.092 175.374 177.300 0.276 0.000 1.193 499 P CA -0.867 62.358 63.100 0.208 0.000 0.763 499 P CB 0.302 32.111 31.700 0.182 0.000 0.810 500 P HA -0.190 nan 4.420 nan 0.000 0.217 500 P C 1.406 178.815 177.300 0.183 0.000 1.148 500 P CA 0.846 64.056 63.100 0.184 0.000 0.828 500 P CB -0.113 31.660 31.700 0.122 0.000 0.783 501 L N -1.686 119.638 121.223 0.169 0.000 2.046 501 L HA -0.171 4.185 4.340 0.026 0.000 0.208 501 L C 2.351 179.312 176.870 0.151 0.000 1.077 501 L CA 1.710 56.624 54.840 0.124 0.000 0.747 501 L CB -1.420 40.701 42.059 0.102 0.000 0.896 501 L HN -0.063 nan 8.230 nan 0.000 0.432 502 Y N 0.300 120.693 120.300 0.154 0.000 2.145 502 Y HA -0.289 4.271 4.550 0.017 0.000 0.286 502 Y C 2.432 178.525 175.900 0.322 0.000 1.145 502 Y CA 2.154 60.428 58.100 0.290 0.000 1.148 502 Y CB -0.059 38.630 38.460 0.382 0.000 0.981 502 Y HN 0.170 nan 8.280 nan 0.000 0.507 503 K N 0.136 120.837 120.400 0.502 0.000 2.026 503 K HA -0.201 4.135 4.320 0.026 0.000 0.208 503 K C 2.040 178.729 176.600 0.148 0.000 1.048 503 K CA 1.860 58.357 56.287 0.350 0.000 0.929 503 K CB -0.228 32.448 32.500 0.294 0.000 0.713 503 K HN 0.442 nan 8.250 nan 0.000 0.439 504 E N 0.877 121.128 120.200 0.085 0.000 2.058 504 E HA -0.192 4.174 4.350 0.026 0.000 0.194 504 E C 2.116 178.660 176.600 -0.095 0.000 0.997 504 E CA 1.067 57.471 56.400 0.006 0.000 0.801 504 E CB -0.113 29.590 29.700 0.004 0.000 0.746 504 E HN 0.253 nan 8.360 nan 0.000 0.450 505 L N -0.773 120.301 121.223 -0.249 0.000 2.083 505 L HA -0.155 4.201 4.340 0.026 0.000 0.209 505 L C 1.623 178.147 176.870 -0.578 0.000 1.083 505 L CA 1.293 55.785 54.840 -0.580 0.000 0.752 505 L CB -0.078 41.319 42.059 -1.104 0.000 0.899 505 L HN 0.133 nan 8.230 nan 0.000 0.433 506 F N -2.894 117.029 119.950 -0.045 0.000 2.798 506 F HA 0.234 4.774 4.527 0.022 0.000 0.328 506 F C 0.880 176.666 175.800 -0.023 0.000 1.098 506 F CA -0.374 57.584 58.000 -0.069 0.000 1.172 506 F CB 0.802 39.672 39.000 -0.216 0.000 1.072 506 F HN -0.185 nan 8.300 nan 0.000 0.555 507 S N 0.000 115.797 115.700 0.161 0.000 2.498 507 S HA 0.000 4.486 4.470 0.026 0.000 0.327 507 S CA 0.000 58.277 58.200 0.129 0.000 1.107 507 S CB 0.000 63.298 63.200 0.163 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517