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 3kyh_1_A DATA FIRST_RESID 245 DATA SEQUENCE PIWAQKWKPT IKALQSIXXX XXXIDPSFLN IIPDDDLTKS VQDWVYATIY DATA SEQUENCE SIAPELRSFI ELEMKFGVII DAKGPDRVNP PVSSQCVFTE LDAHLTPNID DATA SEQUENCE ASLFKELSKY IRGISEVTEN TGKFSIIESQ TRDSVYRVGX XXXXPRFLRM DATA SEQUENCE STDIKTGRVG QFIEKRHVAQ LLLYSPKDSY DVKISLNLEL PVPDNDPPEK DATA SEQUENCE YKSQSPISER TKDRVSYIHN DSCTRIDITK VENHXXXXXX XXSETTHEVE DATA SEQUENCE LEINTPALLN AFDNITNDSK EYASLIRTFL NNGTIIRRKL SSLSY 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 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P C 0.000 177.302 177.300 0.004 0.000 1.155 245 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 245 P CB 0.000 31.652 31.700 -0.079 0.000 0.726 246 I N -2.774 117.775 120.570 -0.035 0.000 2.286 246 I HA -0.008 4.163 4.170 0.000 0.000 0.245 246 I C 2.289 178.502 176.117 0.160 0.000 1.104 246 I CA 0.996 62.303 61.300 0.013 0.000 1.397 246 I CB -1.255 36.716 38.000 -0.048 0.000 1.072 246 I HN 0.248 nan 8.210 nan 0.000 0.417 247 W N 1.732 123.049 121.300 0.028 0.000 2.392 247 W HA 0.033 4.693 4.660 0.000 0.000 0.279 247 W C 2.699 179.243 176.519 0.041 0.000 1.225 247 W CA 1.153 58.522 57.345 0.039 0.000 1.233 247 W CB -1.101 28.378 29.460 0.031 0.000 1.122 247 W HN 0.292 nan 8.180 nan 0.000 0.561 248 A N -0.243 122.728 122.820 0.251 0.000 1.874 248 A HA -0.085 4.235 4.320 0.000 0.000 0.214 248 A C 1.365 179.024 177.584 0.126 0.000 1.189 248 A CA 0.567 52.697 52.037 0.156 0.000 0.615 248 A CB -0.790 18.275 19.000 0.108 0.000 0.830 248 A HN -0.022 nan 8.150 nan 0.000 0.443 249 Q N 1.290 121.157 119.800 0.111 0.000 2.310 249 Q HA -0.003 4.337 4.340 0.000 0.000 0.315 249 Q C -0.454 175.616 176.000 0.117 0.000 1.081 249 Q CA 0.627 56.483 55.803 0.089 0.000 0.981 249 Q CB 0.229 29.003 28.738 0.061 0.000 1.184 249 Q HN 0.416 nan 8.270 nan 0.000 0.389 250 K N 2.582 123.045 120.400 0.104 0.000 2.436 250 K HA -0.058 4.262 4.320 0.000 0.000 0.282 250 K C 0.257 176.970 176.600 0.187 0.000 1.044 250 K CA -0.156 56.212 56.287 0.136 0.000 1.028 250 K CB 0.421 32.984 32.500 0.104 0.000 0.919 250 K HN 0.545 nan 8.250 nan 0.000 0.474 251 W N 5.335 126.654 121.300 0.032 0.000 2.703 251 W HA -0.110 4.550 4.660 0.000 0.000 0.356 251 W C -0.194 176.338 176.519 0.022 0.000 1.361 251 W CA 0.387 57.749 57.345 0.029 0.000 1.322 251 W CB 0.096 29.571 29.460 0.025 0.000 1.402 251 W HN 0.601 nan 8.180 nan 0.000 0.579 252 K N 5.069 125.441 120.400 -0.046 0.000 2.379 252 K HA 0.096 4.416 4.320 0.000 0.000 0.194 252 K C -1.276 175.204 176.600 -0.200 0.000 1.031 252 K CA 0.241 56.492 56.287 -0.061 0.000 1.037 252 K CB -0.512 31.953 32.500 -0.058 0.000 0.824 252 K HN 0.196 nan 8.250 nan 0.000 0.516 253 P HA 0.031 nan 4.420 nan 0.000 0.271 253 P C -0.929 176.462 177.300 0.151 0.000 1.535 253 P CA 0.569 63.360 63.100 -0.514 0.000 0.820 253 P CB -0.027 31.036 31.700 -1.061 0.000 1.606 254 T N -0.724 114.031 114.554 0.335 0.000 3.418 254 T HA 0.189 4.539 4.350 0.000 0.000 0.239 254 T C 1.174 175.996 174.700 0.203 0.000 0.905 254 T CA 0.155 62.510 62.100 0.423 0.000 0.929 254 T CB -0.912 68.154 68.868 0.330 0.000 1.121 254 T HN 0.301 nan 8.240 nan 0.000 0.608 255 I N -2.347 118.319 120.570 0.160 0.000 5.183 255 I HA 0.229 4.400 4.170 0.000 0.000 0.343 255 I C 1.713 177.873 176.117 0.071 0.000 1.230 255 I CA -0.549 60.803 61.300 0.085 0.000 1.473 255 I CB -0.026 38.002 38.000 0.047 0.000 1.569 255 I HN 0.082 nan 8.210 nan 0.000 0.544 256 K N 3.048 123.498 120.400 0.084 0.000 2.365 256 K HA 0.300 4.621 4.320 0.000 0.000 0.199 256 K C 1.074 177.720 176.600 0.076 0.000 1.045 256 K CA 1.405 57.730 56.287 0.065 0.000 0.962 256 K CB 0.146 32.677 32.500 0.052 0.000 0.759 256 K HN 0.330 nan 8.250 nan 0.000 0.469 257 A N 1.026 123.907 122.820 0.102 0.000 2.806 257 A HA 0.316 4.636 4.320 0.000 0.000 0.266 257 A C 0.832 178.458 177.584 0.070 0.000 0.926 257 A CA -0.632 51.452 52.037 0.078 0.000 1.068 257 A CB -0.171 18.878 19.000 0.082 0.000 1.189 257 A HN 0.350 nan 8.150 nan 0.000 0.481 258 L N -0.524 120.739 121.223 0.068 0.000 2.307 258 L HA -0.027 4.313 4.340 0.000 0.000 0.211 258 L C 2.329 179.222 176.870 0.039 0.000 1.099 258 L CA 1.486 56.361 54.840 0.057 0.000 0.816 258 L CB -0.246 41.851 42.059 0.063 0.000 0.952 258 L HN 0.531 nan 8.230 nan 0.000 0.455 259 Q N 0.743 120.563 119.800 0.034 0.000 2.217 259 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 259 Q C 0.841 176.854 176.000 0.021 0.000 0.988 259 Q CA 1.505 57.322 55.803 0.025 0.000 0.878 259 Q CB -1.344 27.405 28.738 0.019 0.000 0.909 259 Q HN 0.707 nan 8.270 nan 0.000 0.424 260 S N 1.417 117.130 115.700 0.022 0.000 2.681 260 S HA 0.535 5.005 4.470 0.000 0.000 0.313 260 S C 0.402 175.012 174.600 0.015 0.000 1.137 260 S CA -0.820 57.390 58.200 0.016 0.000 1.045 260 S CB -0.324 62.883 63.200 0.013 0.000 1.208 260 S HN 0.248 nan 8.310 nan 0.000 0.523 269 D N 3.973 124.389 120.400 0.027 0.000 3.139 269 D HA -0.088 4.552 4.640 0.000 0.000 0.212 269 D C -1.818 174.500 176.300 0.031 0.000 1.084 269 D CA 0.167 54.182 54.000 0.025 0.000 0.777 269 D CB 0.578 41.395 40.800 0.030 0.000 1.156 269 D HN 0.253 nan 8.370 nan 0.000 0.537 270 P HA 0.061 nan 4.420 nan 0.000 0.271 270 P C -0.910 176.409 177.300 0.033 0.000 1.535 270 P CA 0.074 63.189 63.100 0.025 0.000 0.820 270 P CB -0.150 31.559 31.700 0.015 0.000 1.606 271 S N -1.514 114.216 115.700 0.050 0.000 2.708 271 S HA 0.075 4.546 4.470 0.000 0.000 0.274 271 S C -0.084 174.587 174.600 0.118 0.000 0.927 271 S CA -1.011 57.242 58.200 0.088 0.000 1.002 271 S CB -0.788 62.428 63.200 0.028 0.000 1.265 271 S HN 0.065 nan 8.310 nan 0.000 0.457 272 F N 0.652 120.605 119.950 0.005 0.000 2.726 272 F HA 0.656 5.184 4.527 0.000 0.000 0.296 272 F C 0.606 176.408 175.800 0.004 0.000 1.250 272 F CA -0.060 57.943 58.000 0.005 0.000 1.434 272 F CB -0.319 38.684 39.000 0.005 0.000 1.043 272 F HN 0.452 nan 8.300 nan 0.000 0.508 273 L N -0.141 120.903 121.223 -0.299 0.000 3.048 273 L HA 0.150 4.490 4.340 0.000 0.000 0.278 273 L C 1.334 178.114 176.870 -0.149 0.000 1.057 273 L CA 0.474 55.118 54.840 -0.326 0.000 1.073 273 L CB 0.159 41.975 42.059 -0.406 0.000 1.802 273 L HN 0.476 nan 8.230 nan 0.000 0.562 274 N N 0.412 119.059 118.700 -0.089 0.000 2.962 274 N HA -0.197 4.543 4.740 0.000 0.000 0.206 274 N C 0.411 175.895 175.510 -0.042 0.000 0.907 274 N CA 0.631 53.654 53.050 -0.045 0.000 1.029 274 N CB -0.919 37.548 38.487 -0.034 0.000 1.009 274 N HN 0.410 nan 8.380 nan 0.000 0.587 275 I N 0.081 120.613 120.570 -0.063 0.000 2.720 275 I HA 0.385 4.555 4.170 0.000 0.000 0.287 275 I C 0.157 176.254 176.117 -0.033 0.000 1.090 275 I CA -0.448 60.822 61.300 -0.050 0.000 1.384 275 I CB 0.766 38.726 38.000 -0.066 0.000 1.420 275 I HN -0.004 nan 8.210 nan 0.000 0.575 276 I N 5.575 126.133 120.570 -0.020 0.000 2.337 276 I HA 0.355 4.525 4.170 0.000 0.000 0.285 276 I C -2.123 173.990 176.117 -0.006 0.000 1.041 276 I CA -1.717 59.579 61.300 -0.007 0.000 1.199 276 I CB 0.779 38.779 38.000 0.000 0.000 1.370 276 I HN 0.488 nan 8.210 nan 0.000 0.470 277 P HA 0.104 nan 4.420 nan 0.000 0.271 277 P C -0.704 176.598 177.300 0.003 0.000 1.216 277 P CA -0.346 62.753 63.100 -0.002 0.000 0.771 277 P CB 0.448 32.154 31.700 0.008 0.000 0.864 278 D N 3.021 123.420 120.400 -0.002 0.000 2.451 278 D HA -0.022 4.619 4.640 0.000 0.000 0.254 278 D C 0.226 176.531 176.300 0.009 0.000 1.204 278 D CA 0.418 54.418 54.000 0.000 0.000 0.896 278 D CB -0.007 40.788 40.800 -0.009 0.000 1.136 278 D HN 0.396 nan 8.370 nan 0.000 0.499 279 D N 2.146 122.554 120.400 0.013 0.000 2.535 279 D HA -0.205 4.436 4.640 0.000 0.000 0.223 279 D C 0.798 177.110 176.300 0.020 0.000 1.264 279 D CA 0.035 54.046 54.000 0.018 0.000 0.883 279 D CB 0.735 41.547 40.800 0.019 0.000 1.245 279 D HN 0.211 nan 8.370 nan 0.000 0.539 280 D N -0.937 119.477 120.400 0.023 0.000 2.084 280 D HA -0.124 4.516 4.640 0.000 0.000 0.196 280 D C 1.858 178.175 176.300 0.029 0.000 0.985 280 D CA 0.738 54.754 54.000 0.025 0.000 0.826 280 D CB -0.227 40.588 40.800 0.026 0.000 0.978 280 D HN 0.385 nan 8.370 nan 0.000 0.456 281 L N 0.402 121.643 121.223 0.029 0.000 1.994 281 L HA -0.111 4.229 4.340 0.000 0.000 0.208 281 L C 2.147 179.042 176.870 0.042 0.000 1.071 281 L CA 1.974 56.834 54.840 0.033 0.000 0.745 281 L CB -1.303 40.774 42.059 0.029 0.000 0.892 281 L HN -0.025 nan 8.230 nan 0.000 0.431 282 T N 0.276 114.853 114.554 0.038 0.000 2.544 282 T HA -0.315 4.035 4.350 0.000 0.000 0.264 282 T C 1.868 176.589 174.700 0.035 0.000 1.096 282 T CA 2.238 64.362 62.100 0.040 0.000 1.181 282 T CB -0.375 68.510 68.868 0.027 0.000 0.864 282 T HN 0.421 nan 8.240 nan 0.000 0.415 283 K N 0.532 120.945 120.400 0.021 0.000 2.228 283 K HA -0.158 4.162 4.320 0.000 0.000 0.205 283 K C 2.262 178.891 176.600 0.049 0.000 1.045 283 K CA 1.534 57.829 56.287 0.014 0.000 0.931 283 K CB -0.180 32.327 32.500 0.011 0.000 0.727 283 K HN 0.266 nan 8.250 nan 0.000 0.458 284 S N 0.367 116.112 115.700 0.074 0.000 2.374 284 S HA -0.121 4.350 4.470 0.000 0.000 0.207 284 S C 1.962 176.685 174.600 0.205 0.000 1.042 284 S CA 1.180 59.454 58.200 0.123 0.000 1.034 284 S CB -0.542 62.711 63.200 0.087 0.000 1.018 284 S HN 0.163 nan 8.310 nan 0.000 0.419 285 V N 2.960 122.996 119.914 0.204 0.000 2.295 285 V HA -0.419 3.701 4.120 0.000 0.000 0.261 285 V C 2.420 178.700 176.094 0.310 0.000 1.097 285 V CA 2.416 64.910 62.300 0.325 0.000 1.100 285 V CB -1.507 30.459 31.823 0.239 0.000 0.737 285 V HN 0.514 nan 8.190 nan 0.000 0.458 286 Q N -0.195 119.669 119.800 0.105 0.000 1.800 286 Q HA -0.332 4.009 4.340 0.000 0.000 0.289 286 Q C 1.957 178.055 176.000 0.164 0.000 1.015 286 Q CA 2.238 58.007 55.803 -0.057 0.000 0.890 286 Q CB -0.690 27.922 28.738 -0.209 0.000 0.958 286 Q HN 0.675 nan 8.270 nan 0.000 0.416 287 D N -0.099 120.393 120.400 0.154 0.000 2.347 287 D HA -0.246 4.394 4.640 0.000 0.000 0.189 287 D C 1.244 177.737 176.300 0.323 0.000 1.020 287 D CA 2.089 56.220 54.000 0.219 0.000 0.875 287 D CB -0.272 40.627 40.800 0.166 0.000 0.928 287 D HN 0.372 nan 8.370 nan 0.000 0.454 288 W N 0.948 122.337 121.300 0.147 0.000 2.233 288 W HA -0.253 4.407 4.660 0.000 0.000 0.321 288 W C 2.244 178.867 176.519 0.173 0.000 1.187 288 W CA 1.543 58.970 57.345 0.137 0.000 1.172 288 W CB -1.017 28.502 29.460 0.097 0.000 1.186 288 W HN -0.135 nan 8.180 nan 0.000 0.456 289 V N 0.890 120.672 119.914 -0.220 0.000 2.277 289 V HA -0.450 3.671 4.120 0.000 0.000 0.261 289 V C 2.019 178.077 176.094 -0.061 0.000 1.091 289 V CA 2.608 64.716 62.300 -0.319 0.000 1.090 289 V CB -1.862 30.027 31.823 0.110 0.000 0.704 289 V HN 0.527 nan 8.190 nan 0.000 0.455 290 Y N 0.768 121.150 120.300 0.136 0.000 2.044 290 Y HA -0.207 4.343 4.550 0.001 0.000 0.264 290 Y C 2.404 178.354 175.900 0.083 0.000 1.111 290 Y CA 2.211 60.439 58.100 0.213 0.000 1.088 290 Y CB -1.086 37.575 38.460 0.334 0.000 0.981 290 Y HN 0.161 nan 8.280 nan 0.000 0.478 291 A N -0.032 122.857 122.820 0.115 0.000 1.900 291 A HA -0.409 3.911 4.320 0.000 0.000 0.225 291 A C 2.220 179.746 177.584 -0.096 0.000 1.414 291 A CA 3.457 55.489 52.037 -0.009 0.000 0.702 291 A CB -1.781 17.269 19.000 0.084 0.000 0.845 291 A HN 0.655 nan 8.150 nan 0.000 0.478 292 T N 0.645 115.057 114.554 -0.237 0.000 2.565 292 T HA -0.255 4.095 4.350 0.000 0.000 0.265 292 T C 1.814 176.365 174.700 -0.249 0.000 1.082 292 T CA 2.056 63.969 62.100 -0.312 0.000 1.173 292 T CB -0.615 67.868 68.868 -0.641 0.000 0.864 292 T HN 0.421 nan 8.240 nan 0.000 0.425 293 I N 0.161 120.553 120.570 -0.297 0.000 2.103 293 I HA -0.288 3.882 4.170 0.000 0.000 0.241 293 I C 2.167 178.130 176.117 -0.257 0.000 1.036 293 I CA 2.060 63.146 61.300 -0.358 0.000 1.300 293 I CB -1.482 36.149 38.000 -0.615 0.000 1.010 293 I HN 0.259 nan 8.210 nan 0.000 0.406 294 Y N 1.954 122.063 120.300 -0.317 0.000 2.062 294 Y HA -0.376 4.175 4.550 0.000 0.000 0.273 294 Y C 3.133 178.946 175.900 -0.144 0.000 1.206 294 Y CA 2.579 60.560 58.100 -0.199 0.000 1.125 294 Y CB -0.589 37.739 38.460 -0.220 0.000 0.951 294 Y HN 0.337 nan 8.280 nan 0.000 0.501 295 S N -0.325 115.337 115.700 -0.064 0.000 2.562 295 S HA 0.098 4.568 4.470 0.000 0.000 0.221 295 S C 0.592 175.118 174.600 -0.124 0.000 0.975 295 S CA -0.163 57.979 58.200 -0.097 0.000 0.918 295 S CB -0.876 62.319 63.200 -0.009 0.000 0.772 295 S HN 0.246 nan 8.310 nan 0.000 0.531 296 I N 2.769 123.251 120.570 -0.147 0.000 2.441 296 I HA 0.345 4.515 4.170 0.000 0.000 0.287 296 I C 0.992 177.014 176.117 -0.158 0.000 1.049 296 I CA -0.577 60.640 61.300 -0.137 0.000 1.381 296 I CB 0.732 38.640 38.000 -0.154 0.000 1.409 296 I HN 0.237 nan 8.210 nan 0.000 0.523 297 A N 9.397 132.144 122.820 -0.122 0.000 2.492 297 A HA 0.197 4.517 4.320 0.000 0.000 0.236 297 A C -1.171 176.345 177.584 -0.114 0.000 1.078 297 A CA -0.842 51.123 52.037 -0.120 0.000 0.773 297 A CB -0.380 18.572 19.000 -0.079 0.000 1.023 297 A HN 0.624 nan 8.150 nan 0.000 0.504 298 P HA -0.246 nan 4.420 nan 0.000 0.215 298 P C 1.177 178.447 177.300 -0.051 0.000 1.157 298 P CA 1.899 64.947 63.100 -0.087 0.000 0.874 298 P CB -0.095 31.567 31.700 -0.062 0.000 0.790 299 E N 0.465 120.653 120.200 -0.020 0.000 2.023 299 E HA -0.174 4.176 4.350 0.000 0.000 0.196 299 E C 2.146 178.801 176.600 0.093 0.000 1.003 299 E CA 1.153 57.567 56.400 0.023 0.000 0.809 299 E CB -1.517 28.200 29.700 0.030 0.000 0.755 299 E HN 0.140 nan 8.360 nan 0.000 0.449 300 L N 1.169 122.459 121.223 0.112 0.000 2.351 300 L HA -0.109 4.232 4.340 0.000 0.000 0.220 300 L C 2.682 179.723 176.870 0.285 0.000 1.127 300 L CA 1.163 56.149 54.840 0.243 0.000 0.786 300 L CB -0.719 41.373 42.059 0.054 0.000 0.914 300 L HN 0.089 nan 8.230 nan 0.000 0.443 301 R N -1.391 119.134 120.500 0.043 0.000 2.261 301 R HA -0.175 4.165 4.340 0.000 0.000 0.236 301 R C 2.362 178.588 176.300 -0.123 0.000 1.141 301 R CA 1.125 57.175 56.100 -0.084 0.000 1.001 301 R CB -0.225 29.963 30.300 -0.187 0.000 0.866 301 R HN 0.251 nan 8.270 nan 0.000 0.468 302 S N -0.598 114.973 115.700 -0.216 0.000 2.522 302 S HA -0.010 4.461 4.470 0.000 0.000 0.227 302 S C 0.214 174.502 174.600 -0.520 0.000 0.986 302 S CA 0.333 58.245 58.200 -0.479 0.000 0.929 302 S CB 0.127 62.925 63.200 -0.669 0.000 0.769 302 S HN 0.270 nan 8.310 nan 0.000 0.529 303 F N 1.506 121.417 119.950 -0.065 0.000 2.925 303 F HA 0.470 4.997 4.527 0.001 0.000 0.302 303 F C -0.065 175.701 175.800 -0.057 0.000 1.189 303 F CA -0.876 57.096 58.000 -0.046 0.000 1.346 303 F CB -0.521 38.459 39.000 -0.032 0.000 0.954 303 F HN -0.006 nan 8.300 nan 0.000 0.506 304 I N 1.281 121.867 120.570 0.027 0.000 2.406 304 I HA 0.043 4.213 4.170 0.000 0.000 0.293 304 I C 0.434 176.548 176.117 -0.005 0.000 1.101 304 I CA 0.188 61.474 61.300 -0.023 0.000 1.334 304 I CB 0.290 38.224 38.000 -0.110 0.000 1.421 304 I HN 0.268 nan 8.210 nan 0.000 0.513 305 E N 6.752 126.967 120.200 0.025 0.000 2.130 305 E HA 0.339 4.690 4.350 0.000 0.000 0.284 305 E C -1.183 175.432 176.600 0.025 0.000 1.018 305 E CA -0.817 55.610 56.400 0.044 0.000 0.817 305 E CB 1.220 30.965 29.700 0.076 0.000 1.078 305 E HN 0.459 nan 8.360 nan 0.000 0.396 306 L N 4.657 125.884 121.223 0.007 0.000 2.276 306 L HA 0.380 4.720 4.340 0.000 0.000 0.286 306 L C -0.655 176.288 176.870 0.123 0.000 1.024 306 L CA -0.203 54.638 54.840 0.001 0.000 0.826 306 L CB 1.135 43.090 42.059 -0.174 0.000 1.211 306 L HN 0.517 nan 8.230 nan 0.000 0.422 307 E N 4.736 125.059 120.200 0.205 0.000 2.299 307 E HA 0.681 5.031 4.350 0.000 0.000 0.260 307 E C -1.416 175.365 176.600 0.301 0.000 0.944 307 E CA -0.625 55.925 56.400 0.251 0.000 0.815 307 E CB 1.808 31.615 29.700 0.178 0.000 1.252 307 E HN 0.570 nan 8.360 nan 0.000 0.418 308 M N 2.196 121.919 119.600 0.205 0.000 2.206 308 M HA 0.404 4.884 4.480 0.000 0.000 0.272 308 M C -1.650 174.583 176.300 -0.112 0.000 1.012 308 M CA -0.336 54.983 55.300 0.033 0.000 0.986 308 M CB 1.078 33.647 32.600 -0.053 0.000 1.740 308 M HN 0.409 nan 8.290 nan 0.000 0.472 309 K N 2.673 122.928 120.400 -0.242 0.000 2.313 309 K HA 0.774 5.095 4.320 0.000 0.000 0.235 309 K C -1.636 174.592 176.600 -0.620 0.000 1.035 309 K CA -0.532 55.610 56.287 -0.241 0.000 0.868 309 K CB 1.939 34.416 32.500 -0.040 0.000 1.232 309 K HN 0.503 nan 8.250 nan 0.000 0.459 310 F N 0.319 120.235 119.950 -0.058 0.000 2.577 310 F HA 0.448 4.975 4.527 0.000 0.000 0.344 310 F C 0.372 176.084 175.800 -0.147 0.000 1.145 310 F CA -0.690 57.239 58.000 -0.117 0.000 0.996 310 F CB 1.810 40.664 39.000 -0.244 0.000 1.248 310 F HN 0.577 nan 8.300 nan 0.000 0.447 311 G N 0.695 109.545 108.800 0.084 0.000 3.211 311 G HA2 0.667 4.628 3.960 0.000 0.000 0.262 311 G HA3 0.667 4.628 3.960 0.000 0.000 0.262 311 G C -1.241 173.806 174.900 0.245 0.000 1.352 311 G CA -0.949 44.225 45.100 0.124 0.000 1.004 311 G HN 0.456 nan 8.290 nan 0.000 0.559 312 V N -0.355 119.654 119.914 0.159 0.000 2.348 312 V HA 0.465 4.585 4.120 0.000 0.000 0.270 312 V C 0.511 176.553 176.094 -0.087 0.000 1.037 312 V CA -1.104 61.229 62.300 0.055 0.000 0.872 312 V CB 0.658 32.497 31.823 0.027 0.000 1.002 312 V HN 0.541 nan 8.190 nan 0.000 0.464 313 I N 5.645 126.140 120.570 -0.127 0.000 2.828 313 I HA 0.074 4.244 4.170 0.000 0.000 0.292 313 I C 0.012 175.954 176.117 -0.290 0.000 1.206 313 I CA 0.974 62.112 61.300 -0.270 0.000 1.420 313 I CB -0.018 37.727 38.000 -0.426 0.000 1.368 313 I HN 0.605 nan 8.210 nan 0.000 0.556 314 I N 6.054 126.401 120.570 -0.371 0.000 2.476 314 I HA 0.143 4.313 4.170 0.000 0.000 0.281 314 I C 0.376 176.413 176.117 -0.134 0.000 1.040 314 I CA -0.534 60.600 61.300 -0.277 0.000 1.094 314 I CB 1.704 39.523 38.000 -0.302 0.000 1.219 314 I HN 0.582 nan 8.210 nan 0.000 0.450 315 D N 4.090 124.486 120.400 -0.008 0.000 2.341 315 D HA 0.007 4.647 4.640 0.000 0.000 0.235 315 D C 1.158 177.536 176.300 0.130 0.000 1.265 315 D CA 0.489 54.547 54.000 0.098 0.000 0.888 315 D CB 1.428 42.283 40.800 0.092 0.000 1.192 315 D HN 0.662 nan 8.370 nan 0.000 0.462 316 A N 2.646 125.537 122.820 0.117 0.000 2.019 316 A HA -0.161 4.160 4.320 0.000 0.000 0.219 316 A C 1.605 179.224 177.584 0.058 0.000 1.164 316 A CA 1.340 53.426 52.037 0.082 0.000 0.644 316 A CB -0.031 19.005 19.000 0.061 0.000 0.805 316 A HN 0.558 nan 8.150 nan 0.000 0.449 317 K N -0.692 119.740 120.400 0.053 0.000 2.576 317 K HA 0.370 4.690 4.320 0.000 0.000 0.209 317 K C 0.079 176.698 176.600 0.032 0.000 1.049 317 K CA 0.342 56.650 56.287 0.036 0.000 1.140 317 K CB 0.498 33.015 32.500 0.028 0.000 0.871 317 K HN 0.406 nan 8.250 nan 0.000 0.479 318 G N 0.922 109.745 108.800 0.039 0.000 2.616 318 G HA2 0.228 4.188 3.960 0.000 0.000 0.294 318 G HA3 0.228 4.188 3.960 0.000 0.000 0.294 318 G C -2.804 172.118 174.900 0.037 0.000 1.489 318 G CA -0.832 44.286 45.100 0.031 0.000 0.836 318 G HN -0.209 nan 8.290 nan 0.000 0.527 319 P HA 0.168 nan 4.420 nan 0.000 0.218 319 P C 0.128 177.438 177.300 0.017 0.000 1.151 319 P CA 0.197 63.315 63.100 0.031 0.000 0.850 319 P CB 0.157 31.871 31.700 0.024 0.000 0.801 320 D N 0.838 121.244 120.400 0.010 0.000 2.474 320 D HA -0.047 4.594 4.640 0.000 0.000 0.232 320 D C 0.703 176.997 176.300 -0.010 0.000 1.177 320 D CA 0.382 54.382 54.000 0.001 0.000 0.876 320 D CB 0.250 41.052 40.800 0.004 0.000 1.208 320 D HN -0.090 nan 8.370 nan 0.000 0.464 321 R N 1.482 121.972 120.500 -0.017 0.000 2.522 321 R HA 0.060 4.400 4.340 0.000 0.000 0.284 321 R C -0.264 176.022 176.300 -0.023 0.000 1.032 321 R CA -0.507 55.574 56.100 -0.031 0.000 1.049 321 R CB 0.293 30.582 30.300 -0.019 0.000 0.956 321 R HN 0.227 nan 8.270 nan 0.000 0.422 322 V N 4.091 123.960 119.914 -0.074 0.000 3.005 322 V HA -0.223 3.897 4.120 0.000 0.000 0.287 322 V C 0.587 176.637 176.094 -0.073 0.000 1.344 322 V CA 1.349 63.577 62.300 -0.121 0.000 1.410 322 V CB 0.168 31.770 31.823 -0.368 0.000 0.913 322 V HN 0.881 nan 8.190 nan 0.000 0.525 323 N N 5.019 123.673 118.700 -0.076 0.000 2.751 323 N HA 0.326 5.066 4.740 0.000 0.000 0.238 323 N C -2.378 173.117 175.510 -0.024 0.000 1.351 323 N CA -0.936 52.113 53.050 -0.002 0.000 0.751 323 N CB 1.450 39.989 38.487 0.086 0.000 1.342 323 N HN 0.337 nan 8.380 nan 0.000 0.540 324 P HA 0.281 nan 4.420 nan 0.000 0.286 324 P C -2.480 174.859 177.300 0.065 0.000 1.278 324 P CA -0.551 62.542 63.100 -0.013 0.000 0.785 324 P CB -0.106 31.587 31.700 -0.012 0.000 1.269 325 P HA 0.190 nan 4.420 nan 0.000 0.209 325 P C -1.099 176.257 177.300 0.094 0.000 1.872 325 P CA -0.088 63.054 63.100 0.070 0.000 1.020 325 P CB 0.266 31.987 31.700 0.035 0.000 1.813 326 V N -3.170 116.842 119.914 0.164 0.000 3.040 326 V HA 0.664 4.784 4.120 0.000 0.000 0.312 326 V C 0.314 176.499 176.094 0.152 0.000 1.115 326 V CA -0.476 61.917 62.300 0.156 0.000 0.998 326 V CB 2.303 34.231 31.823 0.174 0.000 1.042 326 V HN -0.151 nan 8.190 nan 0.000 0.433 327 S N 1.038 116.784 115.700 0.076 0.000 2.733 327 S HA 0.401 4.872 4.470 0.000 0.000 0.247 327 S C 0.288 174.878 174.600 -0.016 0.000 1.043 327 S CA 0.385 58.598 58.200 0.022 0.000 1.066 327 S CB 0.046 63.257 63.200 0.019 0.000 1.045 327 S HN 1.409 nan 8.310 nan 0.000 0.586 328 S N 0.714 116.413 115.700 -0.003 0.000 2.540 328 S HA 0.520 4.990 4.470 0.000 0.000 0.275 328 S C -0.809 173.788 174.600 -0.004 0.000 1.123 328 S CA -0.734 57.457 58.200 -0.015 0.000 0.907 328 S CB 1.460 64.663 63.200 0.005 0.000 1.081 328 S HN 0.229 nan 8.310 nan 0.000 0.476 329 Q N 0.935 120.719 119.800 -0.028 0.000 2.618 329 Q HA 0.197 4.537 4.340 0.000 0.000 0.344 329 Q C -0.159 175.867 176.000 0.044 0.000 1.073 329 Q CA 0.522 56.320 55.803 -0.008 0.000 1.105 329 Q CB -0.514 28.218 28.738 -0.010 0.000 1.028 329 Q HN 0.940 nan 8.270 nan 0.000 0.397 330 C N 0.612 119.973 119.300 0.101 0.000 3.090 330 C HA 0.666 5.127 4.460 0.000 0.000 0.305 330 C C -0.293 174.782 174.990 0.143 0.000 1.292 330 C CA -1.306 57.779 59.018 0.111 0.000 1.482 330 C CB 0.548 28.364 27.740 0.127 0.000 1.897 330 C HN 0.617 nan 8.230 nan 0.000 0.469 331 V N 1.941 121.909 119.914 0.091 0.000 2.479 331 V HA 0.135 4.256 4.120 0.000 0.000 0.281 331 V C -0.125 176.052 176.094 0.138 0.000 1.031 331 V CA 0.551 62.895 62.300 0.072 0.000 1.038 331 V CB 0.304 32.124 31.823 -0.005 0.000 0.981 331 V HN 0.770 nan 8.190 nan 0.000 0.478 332 F N 5.803 125.738 119.950 -0.025 0.000 2.384 332 F HA 0.265 4.792 4.527 0.000 0.000 0.359 332 F C 1.244 177.010 175.800 -0.057 0.000 1.143 332 F CA -0.900 57.076 58.000 -0.040 0.000 1.216 332 F CB 0.562 39.539 39.000 -0.038 0.000 1.512 332 F HN 0.616 nan 8.300 nan 0.000 0.573 333 T N 1.482 115.987 114.554 -0.081 0.000 2.891 333 T HA 0.112 4.462 4.350 0.000 0.000 0.258 333 T C -0.214 174.324 174.700 -0.271 0.000 0.942 333 T CA -0.035 61.992 62.100 -0.121 0.000 1.200 333 T CB -0.224 68.578 68.868 -0.109 0.000 0.922 333 T HN 0.720 nan 8.240 nan 0.000 0.585 334 E N 2.872 123.001 120.200 -0.117 0.000 2.361 334 E HA 0.280 4.630 4.350 0.000 0.000 0.270 334 E C -0.711 175.929 176.600 0.066 0.000 0.911 334 E CA -0.916 55.436 56.400 -0.080 0.000 0.818 334 E CB 1.155 30.790 29.700 -0.110 0.000 1.332 334 E HN 0.712 nan 8.360 nan 0.000 0.402 335 L N 1.673 122.916 121.223 0.033 0.000 2.462 335 L HA 0.447 4.788 4.340 0.000 0.000 0.283 335 L C 0.202 177.108 176.870 0.061 0.000 1.166 335 L CA 0.501 55.374 54.840 0.056 0.000 0.964 335 L CB -0.007 42.077 42.059 0.040 0.000 1.294 335 L HN 0.492 nan 8.230 nan 0.000 0.449 336 D N 0.493 120.948 120.400 0.091 0.000 4.267 336 D HA -0.018 4.623 4.640 0.000 0.000 0.255 336 D C 0.391 176.780 176.300 0.147 0.000 0.411 336 D CA 0.563 54.620 54.000 0.095 0.000 0.675 336 D CB -0.035 40.811 40.800 0.077 0.000 1.609 336 D HN 0.639 nan 8.370 nan 0.000 0.108 337 A N 1.488 124.412 122.820 0.174 0.000 2.371 337 A HA 0.532 4.853 4.320 0.000 0.000 0.257 337 A C -0.026 177.660 177.584 0.170 0.000 1.089 337 A CA 0.211 52.359 52.037 0.186 0.000 0.794 337 A CB 0.252 19.423 19.000 0.284 0.000 1.029 337 A HN 0.325 nan 8.150 nan 0.000 0.488 338 H N 1.317 120.397 119.070 0.016 0.000 3.042 338 H HA 0.487 5.044 4.556 0.001 0.000 0.345 338 H C -2.478 172.840 175.328 -0.017 0.000 1.052 338 H CA -0.682 55.368 56.048 0.003 0.000 1.311 338 H CB 0.776 30.541 29.762 0.005 0.000 1.810 338 H HN 0.685 nan 8.280 nan 0.000 0.505 339 L N 4.320 125.479 121.223 -0.106 0.000 2.319 339 L HA 0.465 4.806 4.340 0.000 0.000 0.281 339 L C -1.006 175.863 176.870 -0.002 0.000 1.005 339 L CA -0.360 54.402 54.840 -0.130 0.000 0.828 339 L CB 1.564 43.574 42.059 -0.083 0.000 1.227 339 L HN 0.693 nan 8.230 nan 0.000 0.415 340 T N 5.152 119.713 114.554 0.011 0.000 2.753 340 T HA 0.415 4.766 4.350 0.000 0.000 0.297 340 T C -2.501 172.216 174.700 0.029 0.000 0.981 340 T CA -1.247 60.889 62.100 0.060 0.000 0.956 340 T CB 0.887 69.818 68.868 0.105 0.000 0.936 340 T HN 0.443 nan 8.240 nan 0.000 0.463 341 P HA 0.160 nan 4.420 nan 0.000 0.265 341 P C -0.160 177.144 177.300 0.006 0.000 1.193 341 P CA -0.018 63.091 63.100 0.015 0.000 0.765 341 P CB 0.288 32.001 31.700 0.021 0.000 0.823 342 N N 2.435 121.130 118.700 -0.008 0.000 4.308 342 N HA 0.068 4.808 4.740 0.000 0.000 0.168 342 N C -0.831 174.651 175.510 -0.047 0.000 1.348 342 N CA -0.346 52.694 53.050 -0.018 0.000 0.882 342 N CB 0.128 38.621 38.487 0.011 0.000 1.713 342 N HN 0.316 nan 8.380 nan 0.000 0.818 343 I N -0.761 119.722 120.570 -0.144 0.000 2.970 343 I HA 0.529 4.700 4.170 0.000 0.000 0.310 343 I C 0.316 176.414 176.117 -0.031 0.000 1.010 343 I CA -0.326 60.826 61.300 -0.247 0.000 1.228 343 I CB 0.839 38.601 38.000 -0.397 0.000 1.433 343 I HN 0.292 nan 8.210 nan 0.000 0.573 344 D N 2.498 122.933 120.400 0.058 0.000 2.345 344 D HA 0.381 5.021 4.640 0.000 0.000 0.247 344 D C 1.042 177.303 176.300 -0.065 0.000 1.108 344 D CA 0.603 54.619 54.000 0.027 0.000 0.894 344 D CB 1.788 42.636 40.800 0.079 0.000 1.203 344 D HN 0.772 nan 8.370 nan 0.000 0.430 345 A N 2.534 125.210 122.820 -0.241 0.000 1.863 345 A HA -0.278 4.042 4.320 0.000 0.000 0.218 345 A C 2.234 179.778 177.584 -0.067 0.000 1.233 345 A CA 2.342 54.168 52.037 -0.351 0.000 0.655 345 A CB -1.151 17.594 19.000 -0.426 0.000 0.839 345 A HN 0.633 nan 8.150 nan 0.000 0.454 346 S N -0.188 115.485 115.700 -0.046 0.000 2.392 346 S HA -0.203 4.267 4.470 0.000 0.000 0.232 346 S C 1.790 176.384 174.600 -0.009 0.000 1.041 346 S CA 1.753 59.943 58.200 -0.017 0.000 1.026 346 S CB -0.612 62.581 63.200 -0.012 0.000 0.845 346 S HN 0.471 nan 8.310 nan 0.000 0.465 347 L N -0.372 120.852 121.223 0.001 0.000 1.993 347 L HA -0.018 4.322 4.340 0.000 0.000 0.206 347 L C 2.154 179.029 176.870 0.009 0.000 1.074 347 L CA 1.323 56.157 54.840 -0.010 0.000 0.746 347 L CB -0.797 41.264 42.059 0.004 0.000 0.896 347 L HN 0.211 nan 8.230 nan 0.000 0.435 348 F N 1.339 121.215 119.950 -0.123 0.000 2.063 348 F HA -0.406 4.121 4.527 0.001 0.000 0.296 348 F C 2.583 178.340 175.800 -0.072 0.000 1.093 348 F CA 1.912 59.846 58.000 -0.110 0.000 1.229 348 F CB -0.269 38.633 39.000 -0.164 0.000 0.971 348 F HN -0.043 nan 8.300 nan 0.000 0.491 349 K N -0.084 120.321 120.400 0.007 0.000 1.980 349 K HA -0.242 4.078 4.320 0.000 0.000 0.223 349 K C 1.886 178.435 176.600 -0.087 0.000 1.052 349 K CA 1.978 58.236 56.287 -0.048 0.000 0.974 349 K CB -0.847 31.660 32.500 0.013 0.000 0.734 349 K HN 0.329 nan 8.250 nan 0.000 0.447 350 E N 0.974 121.139 120.200 -0.059 0.000 2.147 350 E HA -0.221 4.129 4.350 0.000 0.000 0.199 350 E C 2.077 178.630 176.600 -0.079 0.000 1.005 350 E CA 0.973 57.336 56.400 -0.062 0.000 0.810 350 E CB -0.329 29.331 29.700 -0.067 0.000 0.736 350 E HN 0.180 nan 8.360 nan 0.000 0.460 351 L N 0.651 121.802 121.223 -0.120 0.000 2.005 351 L HA -0.104 4.237 4.340 0.000 0.000 0.207 351 L C 2.486 179.279 176.870 -0.127 0.000 1.072 351 L CA 1.826 56.584 54.840 -0.136 0.000 0.744 351 L CB -0.832 41.122 42.059 -0.174 0.000 0.895 351 L HN -0.046 nan 8.230 nan 0.000 0.433 352 S N -0.821 114.760 115.700 -0.198 0.000 2.365 352 S HA -0.211 4.260 4.470 0.000 0.000 0.225 352 S C 2.013 176.566 174.600 -0.078 0.000 1.039 352 S CA 1.446 59.554 58.200 -0.154 0.000 1.033 352 S CB -0.229 62.861 63.200 -0.184 0.000 0.887 352 S HN 0.437 nan 8.310 nan 0.000 0.447 353 K N 0.411 120.776 120.400 -0.059 0.000 1.987 353 K HA -0.190 4.130 4.320 0.000 0.000 0.216 353 K C 1.862 178.432 176.600 -0.049 0.000 1.051 353 K CA 1.868 58.135 56.287 -0.033 0.000 0.942 353 K CB -1.392 31.096 32.500 -0.020 0.000 0.722 353 K HN 0.581 nan 8.250 nan 0.000 0.444 354 Y N 2.782 122.992 120.300 -0.151 0.000 1.977 354 Y HA -0.318 4.232 4.550 0.000 0.000 0.264 354 Y C 2.247 178.002 175.900 -0.240 0.000 1.167 354 Y CA 1.898 59.894 58.100 -0.174 0.000 1.102 354 Y CB -0.464 37.893 38.460 -0.171 0.000 0.948 354 Y HN -0.062 nan 8.280 nan 0.000 0.489 355 I N 0.733 121.116 120.570 -0.313 0.000 2.181 355 I HA -0.371 3.799 4.170 0.000 0.000 0.247 355 I C 2.617 178.388 176.117 -0.577 0.000 1.081 355 I CA 2.238 63.181 61.300 -0.595 0.000 1.340 355 I CB -1.676 35.833 38.000 -0.819 0.000 1.036 355 I HN 0.377 nan 8.210 nan 0.000 0.417 356 R N 0.737 121.066 120.500 -0.286 0.000 2.057 356 R HA -0.068 4.272 4.340 0.000 0.000 0.229 356 R C 2.530 178.738 176.300 -0.153 0.000 1.136 356 R CA 1.442 57.525 56.100 -0.028 0.000 0.952 356 R CB -0.636 29.736 30.300 0.120 0.000 0.848 356 R HN 0.365 nan 8.270 nan 0.000 0.430 357 G N 1.417 110.107 108.800 -0.184 0.000 2.514 357 G HA2 -0.312 3.649 3.960 0.000 0.000 0.217 357 G HA3 -0.312 3.649 3.960 0.000 0.000 0.217 357 G C 1.312 176.040 174.900 -0.288 0.000 1.198 357 G CA 1.064 46.049 45.100 -0.190 0.000 0.780 357 G HN 0.315 nan 8.290 nan 0.000 0.565 358 I N 1.809 122.098 120.570 -0.468 0.000 2.399 358 I HA -0.182 3.988 4.170 0.000 0.000 0.254 358 I C 2.942 178.698 176.117 -0.602 0.000 1.146 358 I CA 1.804 62.759 61.300 -0.576 0.000 1.412 358 I CB -0.044 37.414 38.000 -0.904 0.000 1.076 358 I HN 0.315 nan 8.210 nan 0.000 0.432 359 S N -1.013 114.309 115.700 -0.629 0.000 2.527 359 S HA 0.034 4.505 4.470 0.000 0.000 0.222 359 S C 1.239 175.690 174.600 -0.247 0.000 0.985 359 S CA 0.371 58.138 58.200 -0.721 0.000 0.921 359 S CB -0.320 62.562 63.200 -0.529 0.000 0.772 359 S HN 0.589 nan 8.310 nan 0.000 0.529 360 E N 1.057 121.154 120.200 -0.172 0.000 2.685 360 E HA 0.306 4.656 4.350 0.000 0.000 0.208 360 E C -0.927 175.631 176.600 -0.070 0.000 0.996 360 E CA -0.309 56.049 56.400 -0.070 0.000 1.054 360 E CB 1.261 30.933 29.700 -0.046 0.000 1.075 360 E HN 0.250 nan 8.360 nan 0.000 0.460 361 V N 2.108 121.963 119.914 -0.098 0.000 2.715 361 V HA -0.103 4.018 4.120 0.000 0.000 0.299 361 V C 1.996 178.076 176.094 -0.024 0.000 1.054 361 V CA 0.792 63.048 62.300 -0.072 0.000 1.077 361 V CB 1.183 32.948 31.823 -0.096 0.000 0.972 361 V HN 0.512 nan 8.190 nan 0.000 0.484 362 T N 1.264 115.808 114.554 -0.017 0.000 2.718 362 T HA -0.302 4.048 4.350 0.000 0.000 0.266 362 T C 1.450 176.158 174.700 0.014 0.000 1.033 362 T CA 2.089 64.189 62.100 -0.001 0.000 1.151 362 T CB -0.183 68.683 68.868 -0.003 0.000 0.853 362 T HN 0.635 nan 8.240 nan 0.000 0.466 363 E N 1.681 121.891 120.200 0.017 0.000 2.250 363 E HA 0.153 4.503 4.350 0.000 0.000 0.192 363 E C 0.641 177.281 176.600 0.067 0.000 0.986 363 E CA 0.275 56.696 56.400 0.036 0.000 0.849 363 E CB -0.163 29.556 29.700 0.032 0.000 0.797 363 E HN 0.650 nan 8.360 nan 0.000 0.482 364 N N -0.077 118.670 118.700 0.079 0.000 2.994 364 N HA 0.092 4.832 4.740 0.000 0.000 0.306 364 N C 0.054 175.656 175.510 0.154 0.000 1.348 364 N CA 0.071 53.220 53.050 0.166 0.000 1.109 364 N CB 0.828 39.435 38.487 0.200 0.000 1.415 364 N HN 0.014 nan 8.380 nan 0.000 0.529 365 T N -1.213 113.403 114.554 0.103 0.000 2.613 365 T HA -0.063 4.287 4.350 0.000 0.000 0.248 365 T C 1.767 176.532 174.700 0.108 0.000 1.107 365 T CA 0.959 63.109 62.100 0.084 0.000 1.238 365 T CB -0.655 68.243 68.868 0.051 0.000 0.899 365 T HN 0.360 nan 8.240 nan 0.000 0.400 366 G N 1.496 110.344 108.800 0.080 0.000 3.397 366 G HA2 0.160 4.121 3.960 0.000 0.000 0.248 366 G HA3 0.160 4.121 3.960 0.000 0.000 0.248 366 G C 0.815 175.752 174.900 0.062 0.000 1.284 366 G CA -0.213 44.925 45.100 0.064 0.000 1.570 366 G HN 0.280 nan 8.290 nan 0.000 0.587 367 K N -0.423 120.056 120.400 0.131 0.000 2.502 367 K HA 0.221 4.541 4.320 0.000 0.000 0.211 367 K C -0.599 175.992 176.600 -0.015 0.000 1.259 367 K CA -0.019 56.314 56.287 0.077 0.000 0.983 367 K CB 1.016 33.635 32.500 0.198 0.000 1.054 367 K HN 0.293 nan 8.250 nan 0.000 0.572 368 F N 1.403 121.421 119.950 0.113 0.000 2.547 368 F HA 0.254 4.781 4.527 0.000 0.000 0.316 368 F C -0.132 175.721 175.800 0.090 0.000 1.121 368 F CA -0.967 57.115 58.000 0.136 0.000 0.911 368 F CB 2.114 41.203 39.000 0.148 0.000 1.179 368 F HN -0.203 nan 8.300 nan 0.000 0.443 369 S N 3.418 119.253 115.700 0.224 0.000 2.707 369 S HA 0.784 5.254 4.470 0.000 0.000 0.312 369 S C -0.980 173.662 174.600 0.071 0.000 1.116 369 S CA -0.607 57.663 58.200 0.117 0.000 1.078 369 S CB 0.468 63.703 63.200 0.058 0.000 0.997 369 S HN 0.392 nan 8.310 nan 0.000 0.477 370 I N 3.530 124.101 120.570 0.001 0.000 2.385 370 I HA 0.562 4.733 4.170 0.000 0.000 0.294 370 I C -0.270 175.767 176.117 -0.133 0.000 0.988 370 I CA -0.569 60.625 61.300 -0.178 0.000 1.265 370 I CB 1.260 39.127 38.000 -0.222 0.000 1.388 370 I HN 0.662 nan 8.210 nan 0.000 0.480 371 I N 4.569 125.037 120.570 -0.170 0.000 2.607 371 I HA 0.333 4.503 4.170 0.000 0.000 0.290 371 I C -0.552 175.503 176.117 -0.103 0.000 1.129 371 I CA -0.648 60.596 61.300 -0.093 0.000 1.042 371 I CB 2.173 40.144 38.000 -0.049 0.000 1.242 371 I HN 0.528 nan 8.210 nan 0.000 0.421 372 E N 3.959 124.120 120.200 -0.064 0.000 2.266 372 E HA 0.586 4.937 4.350 0.000 0.000 0.277 372 E C -0.778 175.818 176.600 -0.006 0.000 1.018 372 E CA -0.308 56.071 56.400 -0.035 0.000 0.840 372 E CB 1.322 31.009 29.700 -0.023 0.000 1.082 372 E HN 0.602 nan 8.360 nan 0.000 0.395 373 S N 3.258 118.966 115.700 0.013 0.000 2.541 373 S HA 0.406 4.876 4.470 0.000 0.000 0.280 373 S C -1.309 173.314 174.600 0.038 0.000 1.112 373 S CA -0.934 57.281 58.200 0.026 0.000 0.925 373 S CB 1.474 64.692 63.200 0.031 0.000 1.067 373 S HN 0.489 nan 8.310 nan 0.000 0.479 374 Q N 2.365 122.188 119.800 0.039 0.000 2.401 374 Q HA 0.497 4.837 4.340 0.000 0.000 0.260 374 Q C 0.023 176.051 176.000 0.047 0.000 1.034 374 Q CA -0.651 55.180 55.803 0.046 0.000 0.737 374 Q CB 1.702 30.467 28.738 0.044 0.000 1.227 374 Q HN 0.866 nan 8.270 nan 0.000 0.488 375 T N -0.580 114.005 114.554 0.051 0.000 2.844 375 T HA 0.654 5.004 4.350 0.000 0.000 0.274 375 T C -0.402 174.332 174.700 0.057 0.000 0.991 375 T CA -0.980 61.153 62.100 0.054 0.000 0.983 375 T CB 1.635 70.538 68.868 0.057 0.000 1.310 375 T HN 0.468 nan 8.240 nan 0.000 0.596 376 R N 0.570 121.107 120.500 0.062 0.000 2.515 376 R HA 0.433 4.774 4.340 0.000 0.000 0.291 376 R C -1.884 174.460 176.300 0.073 0.000 1.046 376 R CA -0.551 55.587 56.100 0.063 0.000 0.914 376 R CB 1.273 31.610 30.300 0.061 0.000 1.191 376 R HN 0.715 nan 8.270 nan 0.000 0.435 377 D N 1.166 121.602 120.400 0.060 0.000 2.256 377 D HA 0.352 4.992 4.640 0.000 0.000 0.240 377 D C -0.869 175.460 176.300 0.049 0.000 1.062 377 D CA 0.012 54.045 54.000 0.055 0.000 0.832 377 D CB 2.132 42.950 40.800 0.031 0.000 1.135 377 D HN 0.140 nan 8.370 nan 0.000 0.484 378 S N 0.736 116.484 115.700 0.080 0.000 2.521 378 S HA 0.619 5.089 4.470 0.000 0.000 0.295 378 S C -0.598 173.999 174.600 -0.004 0.000 1.098 378 S CA -0.699 57.523 58.200 0.037 0.000 0.999 378 S CB 1.459 64.763 63.200 0.173 0.000 1.034 378 S HN 0.166 nan 8.310 nan 0.000 0.483 379 V N 3.368 123.171 119.914 -0.184 0.000 2.732 379 V HA 0.635 4.755 4.120 0.000 0.000 0.310 379 V C -1.368 174.481 176.094 -0.408 0.000 1.053 379 V CA -0.488 61.726 62.300 -0.144 0.000 0.957 379 V CB 1.338 33.139 31.823 -0.037 0.000 1.018 379 V HN 0.910 nan 8.190 nan 0.000 0.452 380 Y N 2.291 122.582 120.300 -0.014 0.000 2.519 380 Y HA 0.661 5.212 4.550 0.000 0.000 0.336 380 Y C 0.009 175.757 175.900 -0.253 0.000 1.089 380 Y CA -0.846 57.178 58.100 -0.127 0.000 1.025 380 Y CB 2.162 40.473 38.460 -0.249 0.000 1.318 380 Y HN 0.409 nan 8.280 nan 0.000 0.452 381 R N 1.238 121.696 120.500 -0.070 0.000 2.808 381 R HA 0.661 5.001 4.340 0.000 0.000 0.272 381 R C -0.538 175.739 176.300 -0.039 0.000 0.995 381 R CA -0.610 55.397 56.100 -0.155 0.000 0.917 381 R CB 2.447 32.688 30.300 -0.098 0.000 1.217 381 R HN 0.584 nan 8.270 nan 0.000 0.471 382 V N -0.082 119.779 119.914 -0.089 0.000 2.790 382 V HA 0.450 4.571 4.120 0.000 0.000 0.204 382 V C 1.015 177.118 176.094 0.015 0.000 1.189 382 V CA 0.875 63.188 62.300 0.022 0.000 1.268 382 V CB 0.058 31.879 31.823 -0.003 0.000 0.913 382 V HN 0.872 nan 8.190 nan 0.000 0.502 390 R N 1.266 121.440 120.500 -0.543 0.000 2.637 390 R HA 0.739 5.079 4.340 0.000 0.000 0.291 390 R C -0.985 174.952 176.300 -0.605 0.000 0.963 390 R CA -0.610 55.229 56.100 -0.436 0.000 0.901 390 R CB 1.738 31.911 30.300 -0.211 0.000 1.160 390 R HN 0.373 nan 8.270 nan 0.000 0.457 391 F N 2.930 122.824 119.950 -0.093 0.000 2.507 391 F HA 0.423 4.951 4.527 0.000 0.000 0.328 391 F C -0.286 175.430 175.800 -0.139 0.000 1.136 391 F CA -0.758 57.177 58.000 -0.108 0.000 0.930 391 F CB 1.443 40.392 39.000 -0.085 0.000 1.166 391 F HN 0.097 nan 8.300 nan 0.000 0.436 392 L N 4.612 125.826 121.223 -0.015 0.000 2.322 392 L HA 0.600 4.941 4.340 0.000 0.000 0.281 392 L C -0.068 176.725 176.870 -0.127 0.000 1.014 392 L CA -0.687 54.044 54.840 -0.181 0.000 0.815 392 L CB 1.597 43.485 42.059 -0.286 0.000 1.247 392 L HN 0.582 nan 8.230 nan 0.000 0.421 393 R N 3.363 123.723 120.500 -0.233 0.000 2.573 393 R HA 0.752 5.092 4.340 0.000 0.000 0.272 393 R C -0.800 175.351 176.300 -0.248 0.000 1.009 393 R CA -0.767 55.256 56.100 -0.129 0.000 1.059 393 R CB 2.020 32.259 30.300 -0.102 0.000 1.112 393 R HN 0.540 nan 8.270 nan 0.000 0.517 394 M N 0.541 120.143 119.600 0.003 0.000 2.322 394 M HA 0.222 4.702 4.480 0.000 0.000 0.285 394 M C -1.409 174.993 176.300 0.170 0.000 1.119 394 M CA -0.256 55.137 55.300 0.155 0.000 0.953 394 M CB 2.499 35.357 32.600 0.430 0.000 1.701 394 M HN 0.514 nan 8.290 nan 0.000 0.479 395 S N 2.165 117.964 115.700 0.166 0.000 2.513 395 S HA 0.521 4.991 4.470 0.000 0.000 0.276 395 S C -0.449 174.231 174.600 0.133 0.000 1.254 395 S CA -0.415 57.861 58.200 0.127 0.000 1.053 395 S CB 1.270 64.533 63.200 0.105 0.000 0.958 395 S HN 0.664 nan 8.310 nan 0.000 0.491 396 T N 2.392 117.012 114.554 0.109 0.000 2.841 396 T HA 0.279 4.629 4.350 0.000 0.000 0.285 396 T C -0.486 174.257 174.700 0.070 0.000 0.991 396 T CA -0.639 61.516 62.100 0.092 0.000 0.966 396 T CB 1.291 70.219 68.868 0.100 0.000 0.962 396 T HN 0.696 nan 8.240 nan 0.000 0.438 397 D N 1.460 121.895 120.400 0.059 0.000 2.357 397 D HA 0.258 4.899 4.640 0.000 0.000 0.242 397 D C 1.400 177.726 176.300 0.042 0.000 1.153 397 D CA -0.286 53.742 54.000 0.048 0.000 0.918 397 D CB 0.714 41.539 40.800 0.041 0.000 1.181 397 D HN 0.459 nan 8.370 nan 0.000 0.435 398 I N -0.358 120.235 120.570 0.038 0.000 3.039 398 I HA 0.145 4.315 4.170 0.000 0.000 0.270 398 I C 1.735 177.868 176.117 0.027 0.000 1.150 398 I CA 0.326 61.646 61.300 0.032 0.000 1.448 398 I CB -0.374 37.647 38.000 0.034 0.000 1.197 398 I HN 0.340 nan 8.210 nan 0.000 0.450 399 K N 1.082 121.498 120.400 0.026 0.000 2.439 399 K HA 0.154 4.474 4.320 0.000 0.000 0.197 399 K C 0.561 177.174 176.600 0.020 0.000 1.041 399 K CA 1.585 57.886 56.287 0.022 0.000 0.970 399 K CB -0.442 32.071 32.500 0.021 0.000 0.773 399 K HN 0.498 nan 8.250 nan 0.000 0.479 400 T N -2.173 112.395 114.554 0.022 0.000 3.177 400 T HA 0.185 4.536 4.350 0.000 0.000 0.267 400 T C 0.836 175.550 174.700 0.023 0.000 0.858 400 T CA -0.203 61.910 62.100 0.021 0.000 0.846 400 T CB 0.955 69.835 68.868 0.021 0.000 1.256 400 T HN 0.316 nan 8.240 nan 0.000 0.601 401 G N 3.607 112.424 108.800 0.028 0.000 2.272 401 G HA2 -0.287 3.674 3.960 0.000 0.000 0.280 401 G HA3 -0.287 3.674 3.960 0.000 0.000 0.280 401 G C -0.150 174.772 174.900 0.036 0.000 1.067 401 G CA 0.154 45.274 45.100 0.033 0.000 0.902 401 G HN 0.885 nan 8.290 nan 0.000 0.500 402 R N -0.932 119.592 120.500 0.040 0.000 2.435 402 R HA 0.618 4.959 4.340 0.000 0.000 0.308 402 R C -0.013 176.319 176.300 0.052 0.000 0.975 402 R CA -1.133 54.990 56.100 0.038 0.000 0.867 402 R CB 1.758 32.076 30.300 0.029 0.000 1.171 402 R HN 0.173 nan 8.270 nan 0.000 0.470 403 V N 3.611 123.560 119.914 0.057 0.000 2.699 403 V HA -0.080 4.040 4.120 0.000 0.000 0.296 403 V C 1.348 177.494 176.094 0.087 0.000 1.030 403 V CA 1.556 63.908 62.300 0.087 0.000 1.219 403 V CB 0.443 32.314 31.823 0.080 0.000 0.848 403 V HN 1.137 nan 8.190 nan 0.000 0.468 404 G N 4.044 112.904 108.800 0.101 0.000 3.044 404 G HA2 0.265 4.225 3.960 0.000 0.000 0.223 404 G HA3 0.265 4.225 3.960 0.000 0.000 0.223 404 G C 0.339 175.298 174.900 0.097 0.000 1.123 404 G CA 0.246 45.398 45.100 0.086 0.000 0.765 404 G HN 0.683 nan 8.290 nan 0.000 0.546 405 Q N -0.693 119.186 119.800 0.131 0.000 2.887 405 Q HA 0.188 4.528 4.340 0.000 0.000 0.211 405 Q C -2.354 173.743 176.000 0.162 0.000 0.879 405 Q CA -0.630 55.250 55.803 0.128 0.000 1.210 405 Q CB 0.751 29.541 28.738 0.087 0.000 1.663 405 Q HN 0.065 nan 8.270 nan 0.000 0.582 406 F N 7.031 127.011 119.950 0.050 0.000 2.430 406 F HA 0.614 5.141 4.527 0.000 0.000 0.362 406 F C -0.832 174.990 175.800 0.036 0.000 1.103 406 F CA -0.489 57.536 58.000 0.043 0.000 1.045 406 F CB 0.595 39.615 39.000 0.032 0.000 1.276 406 F HN 0.482 nan 8.300 nan 0.000 0.444 407 I N 1.117 121.429 120.570 -0.429 0.000 3.074 407 I HA 0.529 4.699 4.170 0.000 0.000 0.310 407 I C -1.355 174.581 176.117 -0.301 0.000 1.153 407 I CA -0.915 60.236 61.300 -0.248 0.000 0.993 407 I CB 2.278 40.220 38.000 -0.098 0.000 1.237 407 I HN 0.388 nan 8.210 nan 0.000 0.443 408 E N 3.990 124.082 120.200 -0.179 0.000 2.014 408 E HA 0.166 4.517 4.350 0.000 0.000 0.275 408 E C -0.844 175.711 176.600 -0.075 0.000 0.997 408 E CA -0.595 55.736 56.400 -0.116 0.000 0.804 408 E CB 0.906 30.553 29.700 -0.089 0.000 1.090 408 E HN 0.463 nan 8.360 nan 0.000 0.401 409 K N 4.424 124.796 120.400 -0.048 0.000 2.315 409 K HA 0.095 4.415 4.320 0.000 0.000 0.291 409 K C -0.255 176.357 176.600 0.020 0.000 1.074 409 K CA -0.373 55.907 56.287 -0.011 0.000 0.936 409 K CB 0.320 32.818 32.500 -0.004 0.000 1.049 409 K HN 0.248 nan 8.250 nan 0.000 0.471 410 R N 1.496 122.013 120.500 0.027 0.000 2.606 410 R HA 0.377 4.717 4.340 0.000 0.000 0.249 410 R C -0.447 175.941 176.300 0.146 0.000 1.127 410 R CA -0.543 55.597 56.100 0.065 0.000 1.133 410 R CB 0.666 30.982 30.300 0.027 0.000 1.243 410 R HN 0.605 nan 8.270 nan 0.000 0.558 411 H N -0.236 118.841 119.070 0.012 0.000 2.856 411 H HA 0.350 4.907 4.556 0.001 0.000 0.355 411 H C -0.420 174.928 175.328 0.033 0.000 1.079 411 H CA -0.501 55.563 56.048 0.028 0.000 1.240 411 H CB 1.444 31.225 29.762 0.031 0.000 1.701 411 H HN 0.223 nan 8.280 nan 0.000 0.527 412 V N 2.829 122.600 119.914 -0.239 0.000 4.232 412 V HA 0.531 4.652 4.120 0.000 0.000 0.187 412 V C 0.712 176.721 176.094 -0.141 0.000 1.113 412 V CA 0.274 62.488 62.300 -0.143 0.000 1.463 412 V CB -0.440 31.303 31.823 -0.134 0.000 1.877 412 V HN 0.734 nan 8.190 nan 0.000 0.437 413 A N 0.378 123.153 122.820 -0.074 0.000 2.350 413 A HA 0.779 5.099 4.320 0.000 0.000 0.318 413 A C -0.787 176.964 177.584 0.279 0.000 1.132 413 A CA -0.590 51.528 52.037 0.137 0.000 0.811 413 A CB 1.357 20.593 19.000 0.394 0.000 1.313 413 A HN 0.676 nan 8.150 nan 0.000 0.454 414 Q N 0.506 120.473 119.800 0.278 0.000 2.387 414 Q HA 0.833 5.174 4.340 0.000 0.000 0.273 414 Q C -1.643 174.302 176.000 -0.092 0.000 1.089 414 Q CA -0.707 55.219 55.803 0.204 0.000 0.824 414 Q CB 1.798 30.656 28.738 0.199 0.000 1.367 414 Q HN 0.592 nan 8.270 nan 0.000 0.443 415 L N 1.513 122.511 121.223 -0.374 0.000 2.303 415 L HA 0.654 4.994 4.340 0.000 0.000 0.266 415 L C -0.915 175.836 176.870 -0.199 0.000 1.011 415 L CA -1.156 53.400 54.840 -0.473 0.000 0.818 415 L CB 2.006 43.587 42.059 -0.797 0.000 1.326 415 L HN 0.587 nan 8.230 nan 0.000 0.435 416 L N 2.580 123.723 121.223 -0.133 0.000 2.431 416 L HA 0.462 4.803 4.340 0.000 0.000 0.266 416 L C -1.541 175.314 176.870 -0.025 0.000 0.978 416 L CA -0.737 54.069 54.840 -0.057 0.000 0.822 416 L CB 2.411 44.474 42.059 0.005 0.000 1.310 416 L HN 0.286 nan 8.230 nan 0.000 0.409 417 L N 3.395 124.599 121.223 -0.031 0.000 2.454 417 L HA 0.323 4.663 4.340 0.000 0.000 0.258 417 L C -0.570 176.325 176.870 0.043 0.000 1.025 417 L CA -0.388 54.456 54.840 0.007 0.000 0.901 417 L CB 0.720 42.756 42.059 -0.039 0.000 1.210 417 L HN 0.329 nan 8.230 nan 0.000 0.457 418 Y N 2.305 122.571 120.300 -0.056 0.000 2.544 418 Y HA 0.258 4.808 4.550 0.001 0.000 0.330 418 Y C 0.294 176.179 175.900 -0.026 0.000 1.136 418 Y CA 0.044 58.092 58.100 -0.087 0.000 1.417 418 Y CB 0.739 39.184 38.460 -0.025 0.000 1.229 418 Y HN 0.588 nan 8.280 nan 0.000 0.532 419 S N 8.826 124.282 115.700 -0.406 0.000 2.130 419 S HA 0.196 4.666 4.470 0.000 0.000 0.165 419 S C -2.066 172.231 174.600 -0.505 0.000 1.677 419 S CA -0.934 57.077 58.200 -0.315 0.000 1.227 419 S CB 0.981 64.113 63.200 -0.113 0.000 1.115 419 S HN 0.630 nan 8.310 nan 0.000 0.452 420 P HA -0.051 nan 4.420 nan 0.000 0.219 420 P C 0.975 178.113 177.300 -0.270 0.000 1.150 420 P CA 0.889 63.631 63.100 -0.596 0.000 0.814 420 P CB 0.272 31.682 31.700 -0.484 0.000 0.787 421 K N -0.710 119.573 120.400 -0.195 0.000 2.442 421 K HA -0.011 4.309 4.320 0.000 0.000 0.198 421 K C 0.311 176.846 176.600 -0.110 0.000 1.042 421 K CA 0.580 56.797 56.287 -0.117 0.000 0.958 421 K CB -0.006 32.447 32.500 -0.079 0.000 0.766 421 K HN 0.224 nan 8.250 nan 0.000 0.474 422 D N -1.416 118.904 120.400 -0.134 0.000 2.350 422 D HA 0.064 4.704 4.640 0.000 0.000 0.238 422 D C 0.481 176.690 176.300 -0.152 0.000 0.989 422 D CA -0.125 53.811 54.000 -0.106 0.000 0.921 422 D CB 2.025 42.798 40.800 -0.046 0.000 1.297 422 D HN -0.082 nan 8.370 nan 0.000 0.490 423 S N -0.127 115.466 115.700 -0.179 0.000 2.603 423 S HA -0.014 4.456 4.470 0.000 0.000 0.229 423 S C 0.172 174.406 174.600 -0.609 0.000 0.972 423 S CA 0.478 58.448 58.200 -0.384 0.000 0.935 423 S CB -0.226 62.709 63.200 -0.440 0.000 0.769 423 S HN 0.443 nan 8.310 nan 0.000 0.536 424 Y N 0.635 120.923 120.300 -0.020 0.000 2.479 424 Y HA 0.431 4.982 4.550 0.000 0.000 0.338 424 Y C -0.522 175.415 175.900 0.061 0.000 1.055 424 Y CA -1.357 56.773 58.100 0.050 0.000 1.023 424 Y CB 1.423 39.969 38.460 0.142 0.000 1.287 424 Y HN 0.005 nan 8.280 nan 0.000 0.447 425 D N 1.920 122.450 120.400 0.216 0.000 2.340 425 D HA 0.510 5.150 4.640 0.000 0.000 0.251 425 D C -0.816 175.479 176.300 -0.010 0.000 1.080 425 D CA -0.282 53.756 54.000 0.064 0.000 0.971 425 D CB 2.366 43.176 40.800 0.018 0.000 1.137 425 D HN 0.316 nan 8.370 nan 0.000 0.475 426 V N -1.536 118.310 119.914 -0.114 0.000 2.482 426 V HA 0.407 4.527 4.120 0.000 0.000 0.295 426 V C -0.351 175.627 176.094 -0.193 0.000 1.026 426 V CA -0.996 61.138 62.300 -0.277 0.000 0.856 426 V CB 1.620 33.132 31.823 -0.518 0.000 1.001 426 V HN 0.376 nan 8.190 nan 0.000 0.424 427 K N 4.770 125.062 120.400 -0.180 0.000 2.258 427 K HA 0.660 4.980 4.320 0.000 0.000 0.284 427 K C -1.064 175.498 176.600 -0.064 0.000 1.051 427 K CA -0.550 55.685 56.287 -0.087 0.000 0.923 427 K CB 1.061 33.541 32.500 -0.034 0.000 1.046 427 K HN 0.856 nan 8.250 nan 0.000 0.474 428 I N 2.987 123.549 120.570 -0.013 0.000 2.378 428 I HA 0.154 4.325 4.170 0.000 0.000 0.291 428 I C -0.699 175.546 176.117 0.213 0.000 0.992 428 I CA -0.409 60.961 61.300 0.117 0.000 1.154 428 I CB 2.088 40.186 38.000 0.163 0.000 1.315 428 I HN 0.541 nan 8.210 nan 0.000 0.448 429 S N 7.135 123.004 115.700 0.282 0.000 2.659 429 S HA 0.469 4.939 4.470 0.000 0.000 0.312 429 S C -0.595 174.155 174.600 0.249 0.000 1.114 429 S CA -0.487 57.893 58.200 0.300 0.000 1.063 429 S CB 1.452 64.851 63.200 0.332 0.000 0.996 429 S HN 0.468 nan 8.310 nan 0.000 0.478 430 L N 6.329 127.672 121.223 0.201 0.000 2.259 430 L HA 0.535 4.875 4.340 0.000 0.000 0.288 430 L C -0.561 176.266 176.870 -0.072 0.000 1.051 430 L CA -0.140 54.696 54.840 -0.006 0.000 0.824 430 L CB -0.103 41.819 42.059 -0.228 0.000 1.206 430 L HN 0.798 nan 8.230 nan 0.000 0.429 431 N N 4.617 123.312 118.700 -0.008 0.000 2.416 431 N HA 0.483 5.223 4.740 0.000 0.000 0.276 431 N C -1.548 173.984 175.510 0.037 0.000 1.261 431 N CA -1.113 51.948 53.050 0.018 0.000 0.790 431 N CB 1.888 40.485 38.487 0.184 0.000 1.554 431 N HN 0.358 nan 8.380 nan 0.000 0.481 432 L N 0.529 121.772 121.223 0.034 0.000 2.307 432 L HA 0.339 4.679 4.340 0.000 0.000 0.282 432 L C -0.155 176.727 176.870 0.020 0.000 1.051 432 L CA -0.584 54.272 54.840 0.027 0.000 0.804 432 L CB 1.361 43.409 42.059 -0.019 0.000 1.197 432 L HN 0.569 nan 8.230 nan 0.000 0.431 433 E N 4.529 124.757 120.200 0.047 0.000 2.103 433 E HA 0.320 4.671 4.350 0.000 0.000 0.254 433 E C -0.990 175.503 176.600 -0.179 0.000 0.940 433 E CA -0.233 56.174 56.400 0.012 0.000 0.771 433 E CB 0.961 30.725 29.700 0.107 0.000 1.153 433 E HN 0.406 nan 8.360 nan 0.000 0.428 434 L N 5.877 126.948 121.223 -0.254 0.000 2.283 434 L HA 0.302 4.642 4.340 0.000 0.000 0.287 434 L C -1.867 174.839 176.870 -0.273 0.000 1.073 434 L CA -1.968 52.616 54.840 -0.427 0.000 0.822 434 L CB 0.113 41.993 42.059 -0.298 0.000 1.186 434 L HN 0.233 nan 8.230 nan 0.000 0.436 435 P HA 0.002 nan 4.420 nan 0.000 0.274 435 P C -0.243 177.057 177.300 -0.000 0.000 1.237 435 P CA -0.252 62.825 63.100 -0.039 0.000 0.793 435 P CB 1.501 33.242 31.700 0.068 0.000 0.977 436 V N 3.983 123.983 119.914 0.144 0.000 2.585 436 V HA 0.003 4.124 4.120 0.000 0.000 0.296 436 V C -1.055 175.096 176.094 0.095 0.000 1.035 436 V CA -0.949 61.457 62.300 0.177 0.000 1.084 436 V CB -0.098 31.994 31.823 0.448 0.000 0.953 436 V HN 0.558 nan 8.190 nan 0.000 0.483 437 P HA -0.159 nan 4.420 nan 0.000 0.212 437 P C 0.589 177.913 177.300 0.039 0.000 1.128 437 P CA 2.006 65.127 63.100 0.037 0.000 0.961 437 P CB -0.593 31.127 31.700 0.034 0.000 0.782 438 D N -0.987 119.443 120.400 0.050 0.000 2.478 438 D HA -0.112 4.528 4.640 0.000 0.000 0.234 438 D C 1.203 177.505 176.300 0.004 0.000 1.154 438 D CA 0.331 54.345 54.000 0.022 0.000 0.874 438 D CB -0.293 40.520 40.800 0.021 0.000 1.198 438 D HN 0.107 nan 8.370 nan 0.000 0.455 439 N N -0.049 118.645 118.700 -0.010 0.000 2.309 439 N HA -0.013 4.727 4.740 0.000 0.000 0.182 439 N C 0.986 176.468 175.510 -0.047 0.000 1.018 439 N CA 1.765 54.803 53.050 -0.020 0.000 0.876 439 N CB 0.042 38.518 38.487 -0.018 0.000 0.972 439 N HN 0.766 nan 8.380 nan 0.000 0.434 440 D N -0.148 120.216 120.400 -0.060 0.000 3.008 440 D HA 0.228 4.868 4.640 0.000 0.000 0.312 440 D C -1.913 174.306 176.300 -0.135 0.000 1.361 440 D CA -0.790 53.154 54.000 -0.092 0.000 0.858 440 D CB 0.250 41.004 40.800 -0.078 0.000 1.098 440 D HN 0.310 nan 8.370 nan 0.000 0.482 441 P HA 0.174 nan 4.420 nan 0.000 0.260 441 P C -1.849 175.181 177.300 -0.450 0.000 1.203 441 P CA 0.311 63.281 63.100 -0.218 0.000 0.866 441 P CB 0.672 32.338 31.700 -0.058 0.000 1.163 442 P HA -0.135 nan 4.420 nan 0.000 0.218 442 P C 1.527 178.603 177.300 -0.374 0.000 1.148 442 P CA 1.434 64.058 63.100 -0.794 0.000 0.822 442 P CB -0.051 31.321 31.700 -0.547 0.000 0.784 443 E N -0.083 119.954 120.200 -0.271 0.000 2.015 443 E HA -0.168 4.182 4.350 0.000 0.000 0.191 443 E C 1.921 178.394 176.600 -0.212 0.000 0.991 443 E CA 1.147 57.434 56.400 -0.188 0.000 0.802 443 E CB -0.626 28.986 29.700 -0.146 0.000 0.759 443 E HN 0.129 nan 8.360 nan 0.000 0.447 444 K N -0.129 120.115 120.400 -0.259 0.000 1.998 444 K HA -0.287 4.034 4.320 0.000 0.000 0.228 444 K C 1.991 178.318 176.600 -0.454 0.000 1.053 444 K CA 2.194 58.257 56.287 -0.374 0.000 0.988 444 K CB -0.567 31.641 32.500 -0.487 0.000 0.735 444 K HN 0.194 nan 8.250 nan 0.000 0.448 445 Y N 0.176 120.307 120.300 -0.282 0.000 2.497 445 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 445 Y C 1.762 177.304 175.900 -0.596 0.000 1.137 445 Y CA 0.962 58.751 58.100 -0.519 0.000 1.285 445 Y CB 0.005 37.958 38.460 -0.845 0.000 0.991 445 Y HN 0.136 nan 8.280 nan 0.000 0.556 446 K N 0.828 121.081 120.400 -0.245 0.000 2.699 446 K HA -0.117 4.204 4.320 0.000 0.000 0.197 446 K C 1.824 178.438 176.600 0.024 0.000 1.017 446 K CA 0.768 57.035 56.287 -0.035 0.000 1.006 446 K CB -0.230 32.250 32.500 -0.034 0.000 0.819 446 K HN 0.356 nan 8.250 nan 0.000 0.493 447 S N -1.010 114.694 115.700 0.007 0.000 2.362 447 S HA -0.098 4.372 4.470 0.000 0.000 0.221 447 S C 0.893 175.572 174.600 0.131 0.000 1.032 447 S CA -0.031 58.188 58.200 0.032 0.000 0.973 447 S CB -0.091 63.076 63.200 -0.054 0.000 0.849 447 S HN 0.298 nan 8.310 nan 0.000 0.465 448 Q N 2.654 122.625 119.800 0.285 0.000 2.245 448 Q HA 0.519 4.859 4.340 0.000 0.000 0.256 448 Q C -0.453 175.711 176.000 0.274 0.000 0.942 448 Q CA -0.523 55.439 55.803 0.264 0.000 0.896 448 Q CB 1.701 30.618 28.738 0.298 0.000 1.272 448 Q HN 0.426 nan 8.270 nan 0.000 0.442 449 S N 4.316 120.094 115.700 0.130 0.000 2.525 449 S HA 0.315 4.785 4.470 0.000 0.000 0.285 449 S C -2.197 172.387 174.600 -0.028 0.000 1.283 449 S CA -0.983 57.257 58.200 0.067 0.000 1.072 449 S CB -0.046 63.173 63.200 0.032 0.000 0.867 449 S HN 0.572 nan 8.310 nan 0.000 0.492 450 P HA 0.047 nan 4.420 nan 0.000 0.263 450 P C 0.800 177.948 177.300 -0.254 0.000 1.195 450 P CA -0.351 62.465 63.100 -0.474 0.000 0.762 450 P CB 0.087 31.545 31.700 -0.404 0.000 0.799 451 I N -0.400 120.022 120.570 -0.246 0.000 3.334 451 I HA 0.120 4.290 4.170 0.000 0.000 0.282 451 I C 0.101 176.164 176.117 -0.090 0.000 1.313 451 I CA 0.444 61.677 61.300 -0.112 0.000 1.396 451 I CB -0.779 37.188 38.000 -0.055 0.000 1.054 451 I HN -0.041 nan 8.210 nan 0.000 0.495 452 S N 0.238 115.862 115.700 -0.127 0.000 2.562 452 S HA 0.514 4.984 4.470 0.000 0.000 0.274 452 S C -0.961 173.589 174.600 -0.083 0.000 1.160 452 S CA -0.759 57.389 58.200 -0.086 0.000 0.933 452 S CB 1.871 65.020 63.200 -0.084 0.000 1.100 452 S HN 0.458 nan 8.310 nan 0.000 0.468 453 E N 2.145 122.325 120.200 -0.033 0.000 2.331 453 E HA 0.567 4.917 4.350 0.000 0.000 0.275 453 E C -1.310 175.324 176.600 0.057 0.000 0.895 453 E CA -0.632 55.767 56.400 -0.001 0.000 0.753 453 E CB 1.509 31.203 29.700 -0.011 0.000 1.216 453 E HN 0.534 nan 8.360 nan 0.000 0.434 454 R N 0.914 121.452 120.500 0.063 0.000 2.740 454 R HA 0.442 4.783 4.340 0.000 0.000 0.273 454 R C -1.325 175.027 176.300 0.086 0.000 0.998 454 R CA -0.762 55.382 56.100 0.073 0.000 0.900 454 R CB 2.470 32.781 30.300 0.018 0.000 1.223 454 R HN 0.447 nan 8.270 nan 0.000 0.466 455 T N 2.035 116.641 114.554 0.086 0.000 2.842 455 T HA 0.327 4.678 4.350 0.000 0.000 0.308 455 T C -0.435 174.289 174.700 0.040 0.000 1.041 455 T CA -0.762 61.384 62.100 0.078 0.000 0.964 455 T CB 0.843 69.785 68.868 0.123 0.000 0.972 455 T HN 0.218 nan 8.240 nan 0.000 0.460 456 K N 2.852 123.279 120.400 0.045 0.000 2.354 456 K HA 0.177 4.498 4.320 0.000 0.000 0.257 456 K C -0.501 176.135 176.600 0.060 0.000 1.062 456 K CA -0.687 55.627 56.287 0.046 0.000 0.971 456 K CB 0.847 33.376 32.500 0.048 0.000 1.305 456 K HN 0.470 nan 8.250 nan 0.000 0.449 457 D N 3.507 123.947 120.400 0.068 0.000 2.435 457 D HA 0.004 4.644 4.640 0.000 0.000 0.230 457 D C -0.588 175.777 176.300 0.109 0.000 1.215 457 D CA -0.055 53.993 54.000 0.081 0.000 0.947 457 D CB 0.340 41.192 40.800 0.087 0.000 1.048 457 D HN 0.314 nan 8.370 nan 0.000 0.512 458 R N 3.281 123.835 120.500 0.088 0.000 2.295 458 R HA 0.412 4.752 4.340 0.000 0.000 0.324 458 R C -1.342 174.994 176.300 0.061 0.000 0.968 458 R CA -0.698 55.461 56.100 0.099 0.000 0.837 458 R CB 1.140 31.490 30.300 0.085 0.000 1.133 458 R HN 0.069 nan 8.270 nan 0.000 0.450 459 V N 3.761 123.711 119.914 0.061 0.000 2.398 459 V HA 0.316 4.437 4.120 0.000 0.000 0.286 459 V C -0.079 175.989 176.094 -0.043 0.000 1.026 459 V CA -0.322 61.956 62.300 -0.038 0.000 0.868 459 V CB 1.520 33.288 31.823 -0.091 0.000 0.982 459 V HN 0.858 nan 8.190 nan 0.000 0.443 460 S N 4.711 120.321 115.700 -0.150 0.000 2.621 460 S HA 0.758 5.228 4.470 0.000 0.000 0.302 460 S C -1.315 173.187 174.600 -0.164 0.000 1.093 460 S CA -0.380 57.799 58.200 -0.035 0.000 1.017 460 S CB 1.220 64.429 63.200 0.015 0.000 1.077 460 S HN 0.544 nan 8.310 nan 0.000 0.517 461 Y N 2.535 122.903 120.300 0.113 0.000 2.520 461 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 461 Y C -0.217 175.780 175.900 0.162 0.000 1.113 461 Y CA -0.677 57.527 58.100 0.174 0.000 1.255 461 Y CB 0.285 38.870 38.460 0.209 0.000 1.099 461 Y HN 0.549 nan 8.280 nan 0.000 0.628 462 I N 2.244 122.935 120.570 0.203 0.000 3.060 462 I HA 0.158 4.329 4.170 0.000 0.000 0.285 462 I C 0.297 176.408 176.117 -0.011 0.000 1.190 462 I CA 0.161 61.523 61.300 0.103 0.000 1.363 462 I CB 0.447 38.478 38.000 0.050 0.000 1.396 462 I HN 0.530 nan 8.210 nan 0.000 0.607 463 H N 3.594 122.529 119.070 -0.225 0.000 3.222 463 H HA 0.197 4.753 4.556 0.000 0.000 0.315 463 H C -0.843 174.372 175.328 -0.188 0.000 1.116 463 H CA -0.428 55.364 56.048 -0.427 0.000 1.511 463 H CB 1.026 30.430 29.762 -0.597 0.000 2.059 463 H HN 0.645 nan 8.280 nan 0.000 0.420 464 N N 2.779 121.236 118.700 -0.406 0.000 2.415 464 N HA -0.068 4.672 4.740 0.000 0.000 0.174 464 N C 0.892 176.233 175.510 -0.282 0.000 1.048 464 N CA 0.178 53.084 53.050 -0.240 0.000 0.895 464 N CB 0.354 38.755 38.487 -0.143 0.000 1.036 464 N HN 0.603 nan 8.380 nan 0.000 0.449 465 D N 0.833 120.919 120.400 -0.524 0.000 2.170 465 D HA -0.107 4.533 4.640 0.000 0.000 0.193 465 D C 0.680 176.877 176.300 -0.172 0.000 1.004 465 D CA 1.137 54.897 54.000 -0.400 0.000 0.860 465 D CB -0.098 40.429 40.800 -0.455 0.000 0.931 465 D HN 0.307 nan 8.370 nan 0.000 0.448 466 S N -1.213 114.437 115.700 -0.082 0.000 2.638 466 S HA 0.457 4.928 4.470 0.000 0.000 0.298 466 S C -0.066 174.598 174.600 0.106 0.000 1.111 466 S CA -0.986 57.300 58.200 0.144 0.000 1.027 466 S CB 2.076 65.447 63.200 0.285 0.000 1.064 466 S HN 0.192 nan 8.310 nan 0.000 0.525 467 C N 2.494 121.866 119.300 0.120 0.000 2.328 467 C HA 0.636 5.097 4.460 0.000 0.000 0.446 467 C C 0.215 175.290 174.990 0.142 0.000 1.090 467 C CA -0.685 58.385 59.018 0.087 0.000 1.510 467 C CB -2.122 25.657 27.740 0.065 0.000 1.543 467 C HN 0.865 nan 8.230 nan 0.000 0.533 468 T N 1.457 116.106 114.554 0.159 0.000 2.900 468 T HA 0.666 5.017 4.350 0.000 0.000 0.295 468 T C -0.594 174.204 174.700 0.163 0.000 1.044 468 T CA -0.641 61.576 62.100 0.194 0.000 0.995 468 T CB 2.189 71.178 68.868 0.201 0.000 1.072 468 T HN 0.641 nan 8.240 nan 0.000 0.473 469 R N 1.846 122.451 120.500 0.176 0.000 2.584 469 R HA 0.667 5.007 4.340 0.000 0.000 0.276 469 R C -1.901 174.517 176.300 0.197 0.000 1.046 469 R CA -0.640 55.564 56.100 0.173 0.000 0.906 469 R CB 1.318 31.700 30.300 0.137 0.000 1.215 469 R HN 0.683 nan 8.270 nan 0.000 0.449 470 I N 2.621 123.334 120.570 0.239 0.000 2.582 470 I HA 0.338 4.508 4.170 0.000 0.000 0.292 470 I C -1.222 175.069 176.117 0.291 0.000 1.066 470 I CA -0.927 60.520 61.300 0.244 0.000 1.053 470 I CB 2.483 40.604 38.000 0.202 0.000 1.241 470 I HN 0.560 nan 8.210 nan 0.000 0.421 471 D N 6.491 127.031 120.400 0.232 0.000 2.492 471 D HA 0.432 5.072 4.640 0.000 0.000 0.248 471 D C -0.589 175.841 176.300 0.216 0.000 1.101 471 D CA -0.240 53.888 54.000 0.213 0.000 0.840 471 D CB 2.019 42.924 40.800 0.175 0.000 1.209 471 D HN 0.182 nan 8.370 nan 0.000 0.524 472 I N 2.864 123.561 120.570 0.212 0.000 2.523 472 I HA 0.176 4.346 4.170 0.000 0.000 0.281 472 I C -0.031 176.270 176.117 0.306 0.000 1.126 472 I CA -0.533 60.867 61.300 0.167 0.000 1.187 472 I CB -0.203 37.782 38.000 -0.025 0.000 1.478 472 I HN 0.190 nan 8.210 nan 0.000 0.522 473 T N 3.919 118.733 114.554 0.434 0.000 2.728 473 T HA 0.242 4.592 4.350 0.000 0.000 0.296 473 T C 0.428 175.333 174.700 0.341 0.000 0.940 473 T CA -0.589 61.702 62.100 0.319 0.000 1.013 473 T CB 1.553 70.532 68.868 0.186 0.000 0.912 473 T HN 0.205 nan 8.240 nan 0.000 0.484 474 K N 3.643 124.211 120.400 0.280 0.000 2.292 474 K HA 0.388 4.708 4.320 0.000 0.000 0.270 474 K C -1.123 175.441 176.600 -0.060 0.000 1.062 474 K CA -0.473 55.833 56.287 0.031 0.000 0.916 474 K CB 1.147 33.760 32.500 0.188 0.000 1.166 474 K HN 0.489 nan 8.250 nan 0.000 0.458 475 V N 4.865 124.679 119.914 -0.167 0.000 2.417 475 V HA 0.327 4.447 4.120 0.000 0.000 0.291 475 V C -0.830 175.149 176.094 -0.192 0.000 1.024 475 V CA -0.561 61.664 62.300 -0.124 0.000 0.861 475 V CB 1.282 33.060 31.823 -0.075 0.000 0.985 475 V HN 0.698 nan 8.190 nan 0.000 0.436 476 E N 5.523 125.633 120.200 -0.149 0.000 2.073 476 E HA 0.388 4.738 4.350 0.000 0.000 0.269 476 E C -1.002 175.440 176.600 -0.263 0.000 0.917 476 E CA -0.468 55.798 56.400 -0.224 0.000 0.757 476 E CB 0.806 30.390 29.700 -0.195 0.000 1.111 476 E HN 0.752 nan 8.360 nan 0.000 0.410 477 N N 2.355 120.900 118.700 -0.259 0.000 2.515 477 N HA 0.258 4.998 4.740 0.000 0.000 0.279 477 N C -0.346 174.957 175.510 -0.343 0.000 1.164 477 N CA -0.155 52.784 53.050 -0.185 0.000 0.982 477 N CB 0.783 39.208 38.487 -0.104 0.000 1.170 477 N HN 0.420 nan 8.380 nan 0.000 0.474 488 E N 1.198 121.344 120.200 -0.089 0.000 2.425 488 E HA 0.790 5.140 4.350 0.000 0.000 0.272 488 E C -1.519 174.991 176.600 -0.150 0.000 1.061 488 E CA -0.041 56.301 56.400 -0.096 0.000 0.877 488 E CB 1.972 31.630 29.700 -0.069 0.000 1.590 488 E HN 0.700 nan 8.360 nan 0.000 0.462 489 T N -1.117 113.338 114.554 -0.165 0.000 3.548 489 T HA 0.586 4.936 4.350 0.000 0.000 0.329 489 T C -1.074 173.412 174.700 -0.357 0.000 0.960 489 T CA -0.743 61.205 62.100 -0.253 0.000 1.041 489 T CB 0.736 69.460 68.868 -0.240 0.000 1.065 489 T HN 0.226 nan 8.240 nan 0.000 0.459 490 T N 4.036 118.366 114.554 -0.373 0.000 2.859 490 T HA 0.543 4.893 4.350 0.000 0.000 0.281 490 T C -0.550 173.813 174.700 -0.562 0.000 1.005 490 T CA -0.766 61.123 62.100 -0.351 0.000 1.025 490 T CB 0.713 69.478 68.868 -0.171 0.000 0.977 490 T HN 0.703 nan 8.240 nan 0.000 0.458 491 H N 2.194 121.032 119.070 -0.386 0.000 2.489 491 H HA 0.536 5.093 4.556 0.000 0.000 0.343 491 H C -0.210 174.878 175.328 -0.400 0.000 1.086 491 H CA -0.744 54.861 56.048 -0.739 0.000 1.198 491 H CB 1.927 30.792 29.762 -1.494 0.000 1.490 491 H HN 0.787 nan 8.280 nan 0.000 0.504 492 E N 1.004 121.166 120.200 -0.064 0.000 2.408 492 E HA 0.625 4.976 4.350 0.000 0.000 0.275 492 E C -1.620 175.114 176.600 0.223 0.000 0.935 492 E CA -1.064 55.382 56.400 0.077 0.000 0.775 492 E CB 2.275 31.997 29.700 0.037 0.000 1.277 492 E HN 0.185 nan 8.360 nan 0.000 0.455 493 V N 1.253 121.289 119.914 0.204 0.000 2.577 493 V HA 0.429 4.549 4.120 0.000 0.000 0.303 493 V C -0.804 175.473 176.094 0.305 0.000 1.042 493 V CA -0.685 61.755 62.300 0.234 0.000 0.872 493 V CB 1.466 33.351 31.823 0.104 0.000 0.998 493 V HN 0.722 nan 8.190 nan 0.000 0.423 494 E N 4.424 124.772 120.200 0.247 0.000 2.293 494 E HA 0.667 5.017 4.350 0.000 0.000 0.270 494 E C -1.776 174.953 176.600 0.216 0.000 0.879 494 E CA -0.962 55.570 56.400 0.220 0.000 0.756 494 E CB 2.941 32.743 29.700 0.171 0.000 1.208 494 E HN 0.400 nan 8.360 nan 0.000 0.428 495 L N 2.268 123.614 121.223 0.206 0.000 2.417 495 L HA 0.300 4.640 4.340 0.000 0.000 0.259 495 L C -0.146 176.896 176.870 0.287 0.000 1.023 495 L CA -0.095 54.864 54.840 0.198 0.000 0.901 495 L CB 1.127 43.250 42.059 0.107 0.000 1.227 495 L HN 0.486 nan 8.230 nan 0.000 0.454 496 E N 2.138 122.491 120.200 0.255 0.000 2.319 496 E HA 0.521 4.871 4.350 0.000 0.000 0.268 496 E C -0.908 175.850 176.600 0.262 0.000 1.050 496 E CA -0.559 55.994 56.400 0.255 0.000 0.878 496 E CB 1.884 31.687 29.700 0.171 0.000 1.066 496 E HN 0.502 nan 8.360 nan 0.000 0.406 497 I N 3.534 124.228 120.570 0.207 0.000 2.406 497 I HA 0.194 4.364 4.170 0.000 0.000 0.290 497 I C -0.373 175.782 176.117 0.063 0.000 0.999 497 I CA -0.725 60.664 61.300 0.149 0.000 1.124 497 I CB 1.164 39.154 38.000 -0.017 0.000 1.289 497 I HN 0.490 nan 8.210 nan 0.000 0.441 498 N N 5.763 124.504 118.700 0.068 0.000 2.396 498 N HA -0.076 4.664 4.740 0.000 0.000 0.287 498 N C 0.593 176.106 175.510 0.006 0.000 1.316 498 N CA 0.533 53.604 53.050 0.035 0.000 0.972 498 N CB 0.702 39.209 38.487 0.033 0.000 1.341 498 N HN 0.829 nan 8.380 nan 0.000 0.487 499 T N 4.104 118.652 114.554 -0.011 0.000 2.718 499 T HA -0.151 4.199 4.350 0.000 0.000 0.266 499 T C -1.005 173.666 174.700 -0.049 0.000 1.033 499 T CA 1.365 63.440 62.100 -0.041 0.000 1.151 499 T CB -0.870 67.966 68.868 -0.053 0.000 0.853 499 T HN 0.548 nan 8.240 nan 0.000 0.466 500 P HA -0.128 nan 4.420 nan 0.000 0.211 500 P C 1.747 179.038 177.300 -0.015 0.000 1.181 500 P CA 1.707 64.787 63.100 -0.034 0.000 0.929 500 P CB -0.396 31.290 31.700 -0.024 0.000 0.789 501 A N -0.929 121.891 122.820 0.001 0.000 1.908 501 A HA -0.212 4.108 4.320 0.000 0.000 0.218 501 A C 2.225 179.830 177.584 0.035 0.000 1.181 501 A CA 2.038 54.087 52.037 0.022 0.000 0.627 501 A CB -1.758 17.261 19.000 0.032 0.000 0.818 501 A HN 0.231 nan 8.150 nan 0.000 0.445 502 L N -0.720 120.515 121.223 0.019 0.000 2.027 502 L HA -0.061 4.280 4.340 0.000 0.000 0.206 502 L C 2.234 179.110 176.870 0.009 0.000 1.074 502 L CA 1.834 56.691 54.840 0.029 0.000 0.745 502 L CB -0.512 41.535 42.059 -0.020 0.000 0.898 502 L HN 0.309 nan 8.230 nan 0.000 0.433 503 L N 0.363 121.561 121.223 -0.042 0.000 2.127 503 L HA -0.232 4.108 4.340 0.000 0.000 0.211 503 L C 2.541 179.436 176.870 0.042 0.000 1.089 503 L CA 1.476 56.279 54.840 -0.062 0.000 0.757 503 L CB -0.749 41.249 42.059 -0.101 0.000 0.899 503 L HN 0.524 nan 8.230 nan 0.000 0.434 504 N N -0.063 118.659 118.700 0.037 0.000 2.109 504 N HA -0.127 4.613 4.740 0.000 0.000 0.188 504 N C 1.835 177.381 175.510 0.061 0.000 1.034 504 N CA 1.478 54.557 53.050 0.048 0.000 0.846 504 N CB 0.040 38.544 38.487 0.028 0.000 1.010 504 N HN 0.306 nan 8.380 nan 0.000 0.425 505 A N 0.089 122.951 122.820 0.069 0.000 2.019 505 A HA -0.113 4.207 4.320 0.000 0.000 0.219 505 A C 2.060 179.628 177.584 -0.026 0.000 1.164 505 A CA 0.783 52.867 52.037 0.079 0.000 0.644 505 A CB -0.839 18.272 19.000 0.185 0.000 0.805 505 A HN 0.491 nan 8.150 nan 0.000 0.449 506 F N 0.610 120.399 119.950 -0.268 0.000 2.074 506 F HA -0.110 4.418 4.527 0.001 0.000 0.293 506 F C 1.889 177.608 175.800 -0.135 0.000 1.116 506 F CA 1.745 59.534 58.000 -0.352 0.000 1.212 506 F CB -0.189 38.622 39.000 -0.316 0.000 0.998 506 F HN 0.182 nan 8.300 nan 0.000 0.471 507 D N 0.401 120.969 120.400 0.281 0.000 2.220 507 D HA -0.268 4.372 4.640 0.000 0.000 0.198 507 D C 0.895 177.176 176.300 -0.032 0.000 1.001 507 D CA 1.422 55.526 54.000 0.173 0.000 0.875 507 D CB -0.426 40.468 40.800 0.156 0.000 0.921 507 D HN 0.439 nan 8.370 nan 0.000 0.454 508 N N -0.252 118.417 118.700 -0.052 0.000 2.467 508 N HA 0.044 4.784 4.740 0.000 0.000 0.278 508 N C 1.259 176.719 175.510 -0.083 0.000 1.306 508 N CA -0.321 52.693 53.050 -0.059 0.000 0.905 508 N CB 0.595 39.072 38.487 -0.017 0.000 1.236 508 N HN 0.017 nan 8.380 nan 0.000 0.509 509 I N 1.294 121.766 120.570 -0.163 0.000 2.043 509 I HA -0.337 3.834 4.170 0.000 0.000 0.231 509 I C 2.403 178.456 176.117 -0.106 0.000 1.024 509 I CA 2.307 63.515 61.300 -0.152 0.000 1.309 509 I CB -0.991 36.844 38.000 -0.274 0.000 1.030 509 I HN 0.275 nan 8.210 nan 0.000 0.389 510 T N -0.536 113.946 114.554 -0.120 0.000 2.701 510 T HA -0.382 3.969 4.350 0.000 0.000 0.265 510 T C 1.949 176.615 174.700 -0.056 0.000 1.032 510 T CA 2.343 64.393 62.100 -0.084 0.000 1.158 510 T CB -1.385 67.440 68.868 -0.072 0.000 0.854 510 T HN 0.688 nan 8.240 nan 0.000 0.463 511 N N 1.236 119.907 118.700 -0.049 0.000 2.131 511 N HA -0.098 4.643 4.740 0.000 0.000 0.190 511 N C 0.270 175.767 175.510 -0.022 0.000 1.055 511 N CA 1.233 54.264 53.050 -0.031 0.000 0.853 511 N CB -0.097 38.374 38.487 -0.027 0.000 1.035 511 N HN 0.425 nan 8.380 nan 0.000 0.440 512 D N 0.808 121.198 120.400 -0.016 0.000 2.467 512 D HA 0.100 4.740 4.640 0.000 0.000 0.220 512 D C 0.423 176.723 176.300 0.001 0.000 1.103 512 D CA -0.057 53.941 54.000 -0.004 0.000 0.886 512 D CB 1.354 42.157 40.800 0.005 0.000 1.025 512 D HN 0.133 nan 8.370 nan 0.000 0.514 513 S N 3.786 119.483 115.700 -0.006 0.000 2.345 513 S HA -0.157 4.313 4.470 0.000 0.000 0.220 513 S C 1.484 176.103 174.600 0.032 0.000 1.031 513 S CA 1.097 59.296 58.200 -0.002 0.000 0.996 513 S CB 0.071 63.256 63.200 -0.025 0.000 0.882 513 S HN 0.565 nan 8.310 nan 0.000 0.445 514 K N 1.200 121.612 120.400 0.020 0.000 2.574 514 K HA 0.000 4.320 4.320 0.000 0.000 0.193 514 K C 1.802 178.430 176.600 0.048 0.000 1.035 514 K CA 0.891 57.193 56.287 0.025 0.000 0.982 514 K CB -0.080 32.426 32.500 0.011 0.000 0.795 514 K HN 0.545 nan 8.250 nan 0.000 0.491 515 E N 0.849 121.089 120.200 0.067 0.000 2.031 515 E HA -0.244 4.106 4.350 0.000 0.000 0.193 515 E C 1.690 178.381 176.600 0.152 0.000 0.994 515 E CA 0.968 57.421 56.400 0.089 0.000 0.800 515 E CB -0.154 29.593 29.700 0.079 0.000 0.752 515 E HN 0.368 nan 8.360 nan 0.000 0.447 516 Y N 1.050 121.359 120.300 0.015 0.000 2.114 516 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 516 Y C 2.047 177.969 175.900 0.035 0.000 1.165 516 Y CA 1.551 59.669 58.100 0.030 0.000 1.148 516 Y CB -1.033 37.437 38.460 0.016 0.000 0.972 516 Y HN 0.178 nan 8.280 nan 0.000 0.504 517 A N -0.144 122.657 122.820 -0.031 0.000 1.849 517 A HA -0.272 4.049 4.320 0.000 0.000 0.217 517 A C 2.686 180.251 177.584 -0.032 0.000 1.202 517 A CA 3.243 55.224 52.037 -0.094 0.000 0.629 517 A CB -1.668 17.301 19.000 -0.052 0.000 0.834 517 A HN 0.635 nan 8.150 nan 0.000 0.447 518 S N -0.474 115.236 115.700 0.016 0.000 2.365 518 S HA -0.153 4.318 4.470 0.000 0.000 0.225 518 S C 1.997 176.633 174.600 0.061 0.000 1.039 518 S CA 2.019 60.242 58.200 0.037 0.000 1.033 518 S CB -0.592 62.633 63.200 0.042 0.000 0.887 518 S HN 0.831 nan 8.310 nan 0.000 0.447 519 L N 0.340 121.611 121.223 0.081 0.000 2.201 519 L HA 0.042 4.383 4.340 0.000 0.000 0.212 519 L C 1.900 178.845 176.870 0.124 0.000 1.105 519 L CA 1.077 55.986 54.840 0.115 0.000 0.775 519 L CB -0.199 41.943 42.059 0.139 0.000 0.913 519 L HN 0.354 nan 8.230 nan 0.000 0.440 520 I N 0.106 120.703 120.570 0.044 0.000 2.193 520 I HA -0.191 3.980 4.170 0.000 0.000 0.240 520 I C 2.663 178.871 176.117 0.152 0.000 1.084 520 I CA 1.330 62.657 61.300 0.043 0.000 1.365 520 I CB -1.066 36.829 38.000 -0.175 0.000 1.064 520 I HN 0.342 nan 8.210 nan 0.000 0.410 521 R N 0.173 120.722 120.500 0.081 0.000 2.105 521 R HA -0.193 4.147 4.340 0.000 0.000 0.239 521 R C 2.253 178.619 176.300 0.110 0.000 1.135 521 R CA 1.992 58.143 56.100 0.085 0.000 0.967 521 R CB -1.044 29.284 30.300 0.046 0.000 0.861 521 R HN 0.480 nan 8.270 nan 0.000 0.442 522 T N 0.201 114.832 114.554 0.128 0.000 2.720 522 T HA -0.223 4.128 4.350 0.000 0.000 0.268 522 T C 1.635 176.431 174.700 0.161 0.000 1.037 522 T CA 1.255 63.434 62.100 0.131 0.000 1.144 522 T CB -0.300 68.649 68.868 0.135 0.000 0.864 522 T HN 0.271 nan 8.240 nan 0.000 0.444 523 F N 1.601 121.593 119.950 0.070 0.000 2.091 523 F HA 0.043 4.570 4.527 0.000 0.000 0.299 523 F C 1.970 177.818 175.800 0.080 0.000 1.103 523 F CA 1.442 59.491 58.000 0.082 0.000 1.228 523 F CB -0.474 38.580 39.000 0.089 0.000 0.984 523 F HN 0.188 nan 8.300 nan 0.000 0.477 524 L N -0.130 121.098 121.223 0.008 0.000 2.072 524 L HA -0.198 4.142 4.340 0.000 0.000 0.205 524 L C 2.246 179.085 176.870 -0.052 0.000 1.079 524 L CA 0.983 55.784 54.840 -0.066 0.000 0.752 524 L CB -0.885 41.209 42.059 0.059 0.000 0.906 524 L HN 0.116 nan 8.230 nan 0.000 0.436 525 N N 0.470 119.169 118.700 -0.001 0.000 2.137 525 N HA -0.203 4.537 4.740 0.000 0.000 0.190 525 N C 1.571 177.074 175.510 -0.012 0.000 1.017 525 N CA 1.367 54.421 53.050 0.006 0.000 0.859 525 N CB -0.532 37.973 38.487 0.030 0.000 1.002 525 N HN 0.305 nan 8.380 nan 0.000 0.428 526 N N 0.241 118.921 118.700 -0.033 0.000 2.300 526 N HA -0.008 4.733 4.740 0.000 0.000 0.179 526 N C 1.794 177.271 175.510 -0.055 0.000 1.016 526 N CA 0.937 53.965 53.050 -0.038 0.000 0.876 526 N CB -0.657 37.815 38.487 -0.025 0.000 0.979 526 N HN 0.290 nan 8.380 nan 0.000 0.432 527 G N 0.130 108.850 108.800 -0.135 0.000 2.545 527 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 527 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 527 G C 1.550 176.497 174.900 0.078 0.000 1.218 527 G CA 1.714 46.771 45.100 -0.072 0.000 0.787 527 G HN 0.242 nan 8.290 nan 0.000 0.571 528 T N 1.599 116.166 114.554 0.021 0.000 2.505 528 T HA -0.236 4.114 4.350 0.000 0.000 0.259 528 T C 2.349 177.047 174.700 -0.002 0.000 1.158 528 T CA 1.760 63.874 62.100 0.023 0.000 1.190 528 T CB -0.466 68.403 68.868 0.003 0.000 0.864 528 T HN 0.235 nan 8.240 nan 0.000 0.413 529 I N 0.900 121.463 120.570 -0.013 0.000 2.147 529 I HA -0.270 3.900 4.170 0.000 0.000 0.245 529 I C 2.282 178.359 176.117 -0.067 0.000 1.059 529 I CA 1.338 62.623 61.300 -0.026 0.000 1.320 529 I CB -0.638 37.362 38.000 0.001 0.000 1.021 529 I HN 0.272 nan 8.210 nan 0.000 0.415 530 I N 0.155 120.681 120.570 -0.073 0.000 2.058 530 I HA -0.313 3.858 4.170 0.000 0.000 0.235 530 I C 2.633 178.594 176.117 -0.260 0.000 1.053 530 I CA 1.653 62.849 61.300 -0.174 0.000 1.313 530 I CB -1.511 36.378 38.000 -0.184 0.000 1.039 530 I HN 0.337 nan 8.210 nan 0.000 0.396 531 R N 0.774 121.150 120.500 -0.207 0.000 2.159 531 R HA -0.242 4.098 4.340 0.000 0.000 0.249 531 R C 2.491 178.740 176.300 -0.084 0.000 1.136 531 R CA 1.974 58.015 56.100 -0.099 0.000 0.951 531 R CB -0.139 30.318 30.300 0.262 0.000 0.876 531 R HN 0.319 nan 8.270 nan 0.000 0.440 532 R N 0.701 121.158 120.500 -0.072 0.000 2.080 532 R HA -0.177 4.163 4.340 0.000 0.000 0.236 532 R C 2.352 178.564 176.300 -0.147 0.000 1.137 532 R CA 1.937 57.984 56.100 -0.089 0.000 0.943 532 R CB -0.673 29.584 30.300 -0.072 0.000 0.846 532 R HN 0.245 nan 8.270 nan 0.000 0.431 533 K N 1.219 121.500 120.400 -0.197 0.000 2.009 533 K HA -0.164 4.156 4.320 0.000 0.000 0.210 533 K C 2.089 178.525 176.600 -0.274 0.000 1.049 533 K CA 1.252 57.362 56.287 -0.295 0.000 0.929 533 K CB -0.651 31.591 32.500 -0.430 0.000 0.714 533 K HN 0.026 nan 8.250 nan 0.000 0.440 534 L N 0.909 121.981 121.223 -0.252 0.000 2.089 534 L HA -0.218 4.122 4.340 0.000 0.000 0.213 534 L C 1.943 178.748 176.870 -0.108 0.000 1.079 534 L CA 2.045 56.766 54.840 -0.198 0.000 0.758 534 L CB -0.744 41.151 42.059 -0.273 0.000 0.891 534 L HN 0.286 nan 8.230 nan 0.000 0.433 535 S N -1.309 114.324 115.700 -0.111 0.000 2.395 535 S HA -0.097 4.374 4.470 0.000 0.000 0.225 535 S C 1.878 176.351 174.600 -0.213 0.000 1.027 535 S CA 1.038 59.161 58.200 -0.129 0.000 0.965 535 S CB -0.173 62.965 63.200 -0.104 0.000 0.812 535 S HN 0.674 nan 8.310 nan 0.000 0.482 536 S N 2.762 118.328 115.700 -0.223 0.000 2.344 536 S HA -0.051 4.419 4.470 0.000 0.000 0.217 536 S C 1.841 176.228 174.600 -0.355 0.000 1.033 536 S CA 1.051 59.092 58.200 -0.266 0.000 1.017 536 S CB -0.875 62.194 63.200 -0.218 0.000 0.941 536 S HN 0.298 nan 8.310 nan 0.000 0.430 537 L N 2.172 123.218 121.223 -0.295 0.000 2.123 537 L HA -0.158 4.183 4.340 0.000 0.000 0.217 537 L C 1.038 177.726 176.870 -0.303 0.000 1.081 537 L CA 0.730 55.410 54.840 -0.265 0.000 0.772 537 L CB -1.340 40.593 42.059 -0.209 0.000 0.890 537 L HN 0.142 nan 8.230 nan 0.000 0.437 538 S N -0.129 115.363 115.700 -0.347 0.000 2.702 538 S HA 0.069 4.540 4.470 0.000 0.000 0.314 538 S C -0.263 173.929 174.600 -0.679 0.000 1.244 538 S CA 0.292 58.272 58.200 -0.367 0.000 1.058 538 S CB -0.729 62.278 63.200 -0.322 0.000 0.783 538 S HN 0.334 nan 8.310 nan 0.000 0.503 539 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 539 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 539 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 539 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758