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 2way_1_A DATA FIRST_RESID 296 DATA SEQUENCE KGVTQYYAYV TERQKVHCLN TLFSRLQINQ SIIFCNSSQR VELLAKKISQ DATA SEQUENCE LGYSCFYIHA KMRQEHRNRV FHDFRNGLCR NLVCTDLXXX XXDIQAVNVV DATA SEQUENCE INFDFPKLAE TYLHRIGXXX XXXXLGLAIN LITYDDRFNL KSIEEQLGTE DATA SEQUENCE IKPIPSNIDK SLYVA 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 296 K HA 0.000 nan 4.320 nan 0.000 0.191 296 K C 0.000 176.616 176.600 0.027 0.000 0.988 296 K CA 0.000 56.303 56.287 0.026 0.000 0.838 296 K CB 0.000 32.516 32.500 0.026 0.000 1.064 297 G N 1.640 110.459 108.800 0.032 0.000 4.432 297 G HA2 0.328 4.289 3.960 0.001 0.000 0.294 297 G HA3 0.328 4.289 3.960 0.001 0.000 0.294 297 G C -0.421 174.504 174.900 0.043 0.000 1.141 297 G CA -0.056 45.066 45.100 0.036 0.000 0.895 297 G HN 0.211 nan 8.290 nan 0.000 0.548 298 V N 0.948 120.880 119.914 0.031 0.000 2.427 298 V HA 0.502 4.623 4.120 0.001 0.000 0.286 298 V C 0.151 176.238 176.094 -0.012 0.000 1.034 298 V CA -0.330 61.985 62.300 0.024 0.000 0.893 298 V CB 1.569 33.404 31.823 0.019 0.000 0.982 298 V HN 0.192 nan 8.190 nan 0.000 0.452 299 T N 5.187 119.714 114.554 -0.044 0.000 2.771 299 T HA 0.438 4.788 4.350 0.001 0.000 0.281 299 T C -0.390 174.128 174.700 -0.304 0.000 0.982 299 T CA -0.433 61.552 62.100 -0.191 0.000 0.978 299 T CB 0.932 69.696 68.868 -0.173 0.000 0.930 299 T HN 0.697 nan 8.240 nan 0.000 0.447 300 Q N 2.672 122.252 119.800 -0.366 0.000 2.368 300 Q HA 0.453 4.794 4.340 0.001 0.000 0.263 300 Q C -1.324 174.518 176.000 -0.264 0.000 1.009 300 Q CA -0.626 55.080 55.803 -0.163 0.000 0.818 300 Q CB 1.330 30.104 28.738 0.060 0.000 1.239 300 Q HN 0.607 nan 8.270 nan 0.000 0.464 301 Y N 1.104 121.471 120.300 0.112 0.000 2.587 301 Y HA 0.506 5.057 4.550 0.001 0.000 0.337 301 Y C -0.490 175.485 175.900 0.125 0.000 1.065 301 Y CA -1.233 56.901 58.100 0.057 0.000 1.126 301 Y CB 1.302 39.742 38.460 -0.032 0.000 1.279 301 Y HN 0.513 nan 8.280 nan 0.000 0.489 302 Y N -0.407 120.013 120.300 0.200 0.000 2.545 302 Y HA 0.951 5.502 4.550 0.001 0.000 0.348 302 Y C -1.294 174.639 175.900 0.055 0.000 1.002 302 Y CA -1.877 56.270 58.100 0.079 0.000 1.039 302 Y CB 1.218 39.659 38.460 -0.031 0.000 1.271 302 Y HN 0.700 nan 8.280 nan 0.000 0.467 303 A N 2.990 125.826 122.820 0.027 0.000 2.340 303 A HA 0.579 4.900 4.320 0.001 0.000 0.331 303 A C -2.165 175.535 177.584 0.194 0.000 1.140 303 A CA -0.776 51.248 52.037 -0.022 0.000 0.801 303 A CB 0.708 19.678 19.000 -0.050 0.000 1.234 303 A HN 0.873 nan 8.150 nan 0.000 0.469 304 Y N 2.395 122.742 120.300 0.079 0.000 2.320 304 Y HA 0.523 5.074 4.550 0.002 0.000 0.334 304 Y C -0.075 175.833 175.900 0.013 0.000 1.055 304 Y CA -0.046 58.112 58.100 0.096 0.000 1.143 304 Y CB 1.292 39.831 38.460 0.133 0.000 1.193 304 Y HN 0.900 nan 8.280 nan 0.000 0.477 305 V N 2.165 121.713 119.914 -0.610 0.000 3.188 305 V HA 0.737 4.857 4.120 0.001 0.000 0.305 305 V C -0.401 175.358 176.094 -0.557 0.000 1.232 305 V CA -0.425 61.613 62.300 -0.437 0.000 1.043 305 V CB 1.344 33.007 31.823 -0.266 0.000 1.068 305 V HN 0.883 nan 8.190 nan 0.000 0.439 306 T N -1.514 112.855 114.554 -0.308 0.000 2.897 306 T HA 0.488 4.839 4.350 0.001 0.000 0.278 306 T C 0.748 175.351 174.700 -0.161 0.000 0.981 306 T CA -0.095 61.882 62.100 -0.205 0.000 0.973 306 T CB 1.477 70.285 68.868 -0.100 0.000 1.092 306 T HN 0.775 nan 8.240 nan 0.000 0.543 307 E N 0.478 120.613 120.200 -0.109 0.000 2.077 307 E HA -0.121 4.230 4.350 0.001 0.000 0.193 307 E C 2.223 178.790 176.600 -0.056 0.000 0.989 307 E CA 1.106 57.450 56.400 -0.093 0.000 0.800 307 E CB -0.194 29.484 29.700 -0.038 0.000 0.746 307 E HN 0.603 nan 8.360 nan 0.000 0.452 308 R N 0.413 120.897 120.500 -0.027 0.000 2.241 308 R HA -0.104 4.236 4.340 0.001 0.000 0.224 308 R C 2.151 178.464 176.300 0.021 0.000 1.101 308 R CA 0.905 57.010 56.100 0.007 0.000 0.995 308 R CB -0.053 30.253 30.300 0.009 0.000 0.870 308 R HN 0.218 nan 8.270 nan 0.000 0.463 309 Q N -0.352 119.442 119.800 -0.011 0.000 2.408 309 Q HA 0.049 4.390 4.340 0.001 0.000 0.205 309 Q C 1.344 177.333 176.000 -0.018 0.000 0.919 309 Q CA 0.284 56.094 55.803 0.011 0.000 0.932 309 Q CB 0.470 29.183 28.738 -0.041 0.000 1.058 309 Q HN 0.198 nan 8.270 nan 0.000 0.517 310 K N 0.030 120.378 120.400 -0.087 0.000 2.020 310 K HA -0.184 4.137 4.320 0.001 0.000 0.212 310 K C 1.918 178.565 176.600 0.079 0.000 1.050 310 K CA 1.697 57.871 56.287 -0.187 0.000 0.929 310 K CB -0.127 32.028 32.500 -0.576 0.000 0.714 310 K HN 0.037 nan 8.250 nan 0.000 0.443 311 V N 0.627 120.666 119.914 0.210 0.000 2.358 311 V HA -0.266 3.854 4.120 0.001 0.000 0.246 311 V C 2.267 178.452 176.094 0.151 0.000 1.047 311 V CA 1.895 64.327 62.300 0.219 0.000 1.035 311 V CB -0.660 31.265 31.823 0.170 0.000 0.658 311 V HN 0.451 nan 8.190 nan 0.000 0.452 312 H N -1.183 117.905 119.070 0.031 0.000 2.352 312 H HA -0.276 4.281 4.556 0.001 0.000 0.299 312 H C 2.497 177.820 175.328 -0.007 0.000 1.097 312 H CA 1.888 57.945 56.048 0.015 0.000 1.311 312 H CB 0.065 29.832 29.762 0.009 0.000 1.377 312 H HN 0.534 nan 8.280 nan 0.000 0.504 313 C N 0.410 119.679 119.300 -0.051 0.000 2.436 313 C HA -0.137 4.323 4.460 0.001 0.000 0.277 313 C C 2.802 177.727 174.990 -0.109 0.000 1.241 313 C CA 1.086 60.021 59.018 -0.139 0.000 1.721 313 C CB -1.329 26.333 27.740 -0.129 0.000 2.043 313 C HN 0.660 nan 8.230 nan 0.000 0.472 314 L N 1.955 123.115 121.223 -0.105 0.000 2.012 314 L HA -0.114 4.227 4.340 0.001 0.000 0.210 314 L C 2.235 178.817 176.870 -0.479 0.000 1.073 314 L CA 2.616 57.272 54.840 -0.308 0.000 0.748 314 L CB -1.152 40.722 42.059 -0.308 0.000 0.891 314 L HN 0.545 nan 8.230 nan 0.000 0.431 315 N N -1.530 117.034 118.700 -0.227 0.000 2.094 315 N HA -0.219 4.522 4.740 0.001 0.000 0.191 315 N C 1.658 177.223 175.510 0.091 0.000 1.023 315 N CA 2.209 55.261 53.050 0.003 0.000 0.857 315 N CB -0.251 38.350 38.487 0.189 0.000 1.013 315 N HN 0.407 nan 8.380 nan 0.000 0.426 316 T N 0.421 115.000 114.554 0.042 0.000 2.821 316 T HA -0.016 4.335 4.350 0.001 0.000 0.267 316 T C 1.831 176.560 174.700 0.049 0.000 1.046 316 T CA 0.900 63.029 62.100 0.049 0.000 1.139 316 T CB -0.201 68.647 68.868 -0.033 0.000 0.871 316 T HN 0.177 nan 8.240 nan 0.000 0.454 317 L N -0.080 121.147 121.223 0.006 0.000 2.056 317 L HA -0.030 4.311 4.340 0.001 0.000 0.207 317 L C 2.336 179.336 176.870 0.217 0.000 1.078 317 L CA 1.037 55.914 54.840 0.062 0.000 0.749 317 L CB -0.610 41.462 42.059 0.023 0.000 0.901 317 L HN 0.184 nan 8.230 nan 0.000 0.433 318 F N 0.378 120.284 119.950 -0.073 0.000 2.202 318 F HA -0.214 4.314 4.527 0.001 0.000 0.301 318 F C 2.703 178.478 175.800 -0.041 0.000 1.082 318 F CA 1.110 59.007 58.000 -0.171 0.000 1.313 318 F CB -1.104 37.582 39.000 -0.523 0.000 1.024 318 F HN 0.059 nan 8.300 nan 0.000 0.495 319 S N -0.500 115.341 115.700 0.234 0.000 2.371 319 S HA -0.040 4.431 4.470 0.001 0.000 0.221 319 S C 1.991 176.667 174.600 0.128 0.000 1.036 319 S CA 0.619 58.930 58.200 0.185 0.000 0.965 319 S CB -0.043 63.262 63.200 0.175 0.000 0.845 319 S HN 0.302 nan 8.310 nan 0.000 0.475 320 R N 0.419 120.985 120.500 0.110 0.000 2.127 320 R HA 0.236 4.576 4.340 0.001 0.000 0.217 320 R C 0.214 176.578 176.300 0.108 0.000 1.074 320 R CA 0.337 56.489 56.100 0.086 0.000 0.991 320 R CB -0.249 30.082 30.300 0.052 0.000 0.895 320 R HN 0.280 nan 8.270 nan 0.000 0.450 321 L N 1.473 122.770 121.223 0.123 0.000 2.417 321 L HA 0.131 4.472 4.340 0.001 0.000 0.268 321 L C 0.410 177.408 176.870 0.213 0.000 1.158 321 L CA -0.142 54.808 54.840 0.184 0.000 0.819 321 L CB 0.673 42.802 42.059 0.117 0.000 1.112 321 L HN 0.097 nan 8.230 nan 0.000 0.458 322 Q N 3.254 123.247 119.800 0.321 0.000 2.490 322 Q HA 0.382 4.723 4.340 0.001 0.000 0.226 322 Q C -0.941 175.163 176.000 0.174 0.000 1.132 322 Q CA -0.278 55.623 55.803 0.164 0.000 0.928 322 Q CB 0.403 29.156 28.738 0.026 0.000 1.299 322 Q HN 0.474 nan 8.270 nan 0.000 0.528 323 I N 2.832 123.463 120.570 0.100 0.000 2.336 323 I HA 0.119 4.290 4.170 0.001 0.000 0.292 323 I C 0.979 177.096 176.117 -0.000 0.000 0.991 323 I CA -0.449 60.889 61.300 0.062 0.000 1.227 323 I CB 1.207 39.196 38.000 -0.019 0.000 1.366 323 I HN 0.542 nan 8.210 nan 0.000 0.466 324 N N 4.783 123.485 118.700 0.003 0.000 2.245 324 N HA 0.041 4.782 4.740 0.001 0.000 0.185 324 N C -0.010 175.463 175.510 -0.062 0.000 1.036 324 N CA 1.347 54.376 53.050 -0.036 0.000 0.857 324 N CB 0.487 38.954 38.487 -0.034 0.000 1.015 324 N HN 0.623 nan 8.380 nan 0.000 0.436 325 Q N -0.558 119.218 119.800 -0.039 0.000 2.389 325 Q HA 0.442 4.783 4.340 0.001 0.000 0.277 325 Q C -1.326 174.717 176.000 0.072 0.000 1.082 325 Q CA -0.841 54.951 55.803 -0.019 0.000 0.810 325 Q CB 2.377 31.031 28.738 -0.139 0.000 1.374 325 Q HN 0.322 nan 8.270 nan 0.000 0.422 326 S N 1.093 116.866 115.700 0.122 0.000 2.566 326 S HA 0.799 5.270 4.470 0.001 0.000 0.298 326 S C -0.646 174.060 174.600 0.176 0.000 1.083 326 S CA -0.687 57.593 58.200 0.134 0.000 0.978 326 S CB 1.215 64.457 63.200 0.070 0.000 1.073 326 S HN 0.542 nan 8.310 nan 0.000 0.491 327 I N 1.487 122.129 120.570 0.120 0.000 2.509 327 I HA 0.478 4.649 4.170 0.001 0.000 0.293 327 I C -1.427 174.635 176.117 -0.092 0.000 1.020 327 I CA -0.973 60.292 61.300 -0.058 0.000 1.088 327 I CB 1.878 39.839 38.000 -0.064 0.000 1.267 327 I HN 0.586 nan 8.210 nan 0.000 0.430 328 I N 6.090 126.530 120.570 -0.218 0.000 2.439 328 I HA 0.335 4.506 4.170 0.001 0.000 0.285 328 I C -0.875 175.138 176.117 -0.175 0.000 1.021 328 I CA -0.064 61.196 61.300 -0.066 0.000 1.091 328 I CB 1.109 39.125 38.000 0.028 0.000 1.242 328 I HN 0.217 nan 8.210 nan 0.000 0.439 329 F N 4.894 124.923 119.950 0.132 0.000 2.410 329 F HA 0.561 5.089 4.527 0.002 0.000 0.349 329 F C 0.394 176.293 175.800 0.165 0.000 1.117 329 F CA -0.310 57.762 58.000 0.120 0.000 1.104 329 F CB 1.010 40.071 39.000 0.100 0.000 1.122 329 F HN 0.416 nan 8.300 nan 0.000 0.483 330 C N 1.657 121.124 119.300 0.279 0.000 2.668 330 C HA 0.387 4.848 4.460 0.001 0.000 0.355 330 C C 1.164 176.277 174.990 0.204 0.000 1.277 330 C CA -0.839 58.337 59.018 0.263 0.000 1.787 330 C CB 1.629 29.478 27.740 0.183 0.000 2.233 330 C HN 0.771 nan 8.230 nan 0.000 0.495 331 N N 0.407 119.205 118.700 0.163 0.000 2.299 331 N HA 0.084 4.825 4.740 0.001 0.000 0.187 331 N C 0.084 175.635 175.510 0.069 0.000 1.099 331 N CA 0.356 53.472 53.050 0.110 0.000 0.867 331 N CB 0.194 38.739 38.487 0.096 0.000 0.974 331 N HN 0.866 nan 8.380 nan 0.000 0.477 332 S N -1.934 113.798 115.700 0.052 0.000 2.556 332 S HA 0.352 4.823 4.470 0.001 0.000 0.271 332 S C 1.015 175.581 174.600 -0.057 0.000 1.135 332 S CA -0.299 57.900 58.200 -0.002 0.000 0.858 332 S CB 1.490 64.686 63.200 -0.007 0.000 1.114 332 S HN 0.036 nan 8.310 nan 0.000 0.468 333 S N 1.381 116.986 115.700 -0.158 0.000 2.356 333 S HA -0.263 4.208 4.470 0.001 0.000 0.223 333 S C 1.826 176.229 174.600 -0.329 0.000 1.032 333 S CA 1.486 59.441 58.200 -0.408 0.000 1.005 333 S CB -1.116 61.560 63.200 -0.873 0.000 0.867 333 S HN 0.872 nan 8.310 nan 0.000 0.449 334 Q N 1.462 121.134 119.800 -0.214 0.000 2.047 334 Q HA -0.274 4.067 4.340 0.001 0.000 0.211 334 Q C 2.411 178.347 176.000 -0.106 0.000 1.005 334 Q CA 2.150 57.875 55.803 -0.130 0.000 0.866 334 Q CB -0.219 28.475 28.738 -0.074 0.000 0.938 334 Q HN 0.662 nan 8.270 nan 0.000 0.414 335 R N -0.595 119.866 120.500 -0.066 0.000 2.096 335 R HA -0.100 4.241 4.340 0.001 0.000 0.235 335 R C 2.395 178.636 176.300 -0.099 0.000 1.127 335 R CA 1.281 57.357 56.100 -0.039 0.000 0.968 335 R CB -0.303 30.023 30.300 0.044 0.000 0.861 335 R HN 0.174 nan 8.270 nan 0.000 0.440 336 V N 1.573 121.432 119.914 -0.092 0.000 2.252 336 V HA -0.290 3.831 4.120 0.001 0.000 0.249 336 V C 2.142 178.075 176.094 -0.267 0.000 1.056 336 V CA 1.968 64.202 62.300 -0.110 0.000 1.022 336 V CB -0.432 31.414 31.823 0.038 0.000 0.641 336 V HN 0.369 nan 8.190 nan 0.000 0.445 337 E N -0.245 119.751 120.200 -0.341 0.000 2.031 337 E HA -0.214 4.136 4.350 0.001 0.000 0.193 337 E C 2.266 178.699 176.600 -0.280 0.000 0.994 337 E CA 1.499 57.596 56.400 -0.505 0.000 0.800 337 E CB -0.253 29.253 29.700 -0.323 0.000 0.752 337 E HN 0.491 nan 8.360 nan 0.000 0.447 338 L N 0.506 121.628 121.223 -0.168 0.000 1.990 338 L HA -0.242 4.099 4.340 0.001 0.000 0.213 338 L C 2.660 179.462 176.870 -0.114 0.000 1.072 338 L CA 0.748 55.526 54.840 -0.103 0.000 0.755 338 L CB -0.515 41.508 42.059 -0.061 0.000 0.889 338 L HN 0.202 nan 8.230 nan 0.000 0.432 339 L N 0.301 121.417 121.223 -0.178 0.000 2.012 339 L HA -0.209 4.131 4.340 0.001 0.000 0.210 339 L C 2.670 179.454 176.870 -0.143 0.000 1.073 339 L CA 2.139 56.829 54.840 -0.250 0.000 0.748 339 L CB -0.865 40.888 42.059 -0.509 0.000 0.891 339 L HN 0.196 nan 8.230 nan 0.000 0.431 340 A N -0.962 121.785 122.820 -0.121 0.000 1.948 340 A HA -0.297 4.024 4.320 0.001 0.000 0.220 340 A C 2.483 180.097 177.584 0.051 0.000 1.177 340 A CA 2.195 54.234 52.037 0.003 0.000 0.636 340 A CB -0.617 18.413 19.000 0.051 0.000 0.815 340 A HN 0.531 nan 8.150 nan 0.000 0.449 341 K N -0.382 120.020 120.400 0.003 0.000 2.031 341 K HA -0.111 4.210 4.320 0.001 0.000 0.205 341 K C 2.071 178.696 176.600 0.041 0.000 1.049 341 K CA 1.450 57.757 56.287 0.034 0.000 0.939 341 K CB -0.176 32.330 32.500 0.009 0.000 0.717 341 K HN 0.427 nan 8.250 nan 0.000 0.438 342 K N 0.674 121.084 120.400 0.016 0.000 2.059 342 K HA -0.171 4.149 4.320 0.001 0.000 0.212 342 K C 2.082 178.737 176.600 0.090 0.000 1.050 342 K CA 1.911 58.219 56.287 0.035 0.000 0.927 342 K CB -0.211 32.294 32.500 0.009 0.000 0.714 342 K HN 0.172 nan 8.250 nan 0.000 0.447 343 I N 0.173 120.813 120.570 0.116 0.000 2.226 343 I HA -0.295 3.875 4.170 0.001 0.000 0.245 343 I C 2.544 178.830 176.117 0.281 0.000 1.100 343 I CA 1.019 62.482 61.300 0.272 0.000 1.374 343 I CB -0.213 37.952 38.000 0.275 0.000 1.057 343 I HN 0.160 nan 8.210 nan 0.000 0.413 344 S N -0.076 115.727 115.700 0.170 0.000 2.383 344 S HA -0.200 4.270 4.470 0.001 0.000 0.227 344 S C 1.959 176.601 174.600 0.069 0.000 1.026 344 S CA 1.345 59.620 58.200 0.124 0.000 0.981 344 S CB -0.066 63.199 63.200 0.109 0.000 0.818 344 S HN 0.430 nan 8.310 nan 0.000 0.472 345 Q N 0.271 120.108 119.800 0.061 0.000 2.119 345 Q HA 0.081 4.422 4.340 0.001 0.000 0.201 345 Q C 1.926 177.924 176.000 -0.003 0.000 0.972 345 Q CA 1.030 56.849 55.803 0.027 0.000 0.847 345 Q CB -0.229 28.526 28.738 0.029 0.000 0.903 345 Q HN 0.474 nan 8.270 nan 0.000 0.433 346 L N -0.361 120.872 121.223 0.016 0.000 2.642 346 L HA -0.053 4.288 4.340 0.001 0.000 0.236 346 L C 0.987 177.665 176.870 -0.321 0.000 1.169 346 L CA 0.697 55.502 54.840 -0.058 0.000 0.851 346 L CB -0.310 41.817 42.059 0.112 0.000 0.968 346 L HN 0.507 nan 8.230 nan 0.000 0.453 347 G N -1.778 106.876 108.800 -0.243 0.000 2.134 347 G HA2 -0.261 3.700 3.960 0.001 0.000 0.209 347 G HA3 -0.261 3.700 3.960 0.001 0.000 0.209 347 G C -0.275 174.441 174.900 -0.307 0.000 0.993 347 G CA -0.578 44.344 45.100 -0.296 0.000 0.669 347 G HN 0.229 nan 8.290 nan 0.000 0.519 348 Y N 1.104 121.439 120.300 0.058 0.000 2.509 348 Y HA 0.672 5.223 4.550 0.002 0.000 0.341 348 Y C 0.987 176.884 175.900 -0.004 0.000 1.038 348 Y CA -0.680 57.433 58.100 0.022 0.000 1.089 348 Y CB 1.606 40.095 38.460 0.048 0.000 1.241 348 Y HN 0.378 nan 8.280 nan 0.000 0.468 349 S N 0.290 116.059 115.700 0.115 0.000 2.572 349 S HA 0.448 4.919 4.470 0.001 0.000 0.279 349 S C -0.450 174.137 174.600 -0.022 0.000 1.341 349 S CA -0.483 57.721 58.200 0.006 0.000 1.043 349 S CB 0.868 64.019 63.200 -0.081 0.000 0.887 349 S HN 0.796 nan 8.310 nan 0.000 0.516 350 C N 3.752 123.027 119.300 -0.042 0.000 3.008 350 C HA 0.516 4.976 4.460 0.001 0.000 0.405 350 C C -1.444 173.641 174.990 0.158 0.000 1.046 350 C CA -0.728 58.300 59.018 0.017 0.000 1.249 350 C CB -0.553 27.260 27.740 0.121 0.000 1.656 350 C HN 0.827 nan 8.230 nan 0.000 0.517 351 F N 4.458 124.388 119.950 -0.033 0.000 2.403 351 F HA 0.735 5.262 4.527 0.000 0.000 0.326 351 F C 0.243 176.010 175.800 -0.055 0.000 1.081 351 F CA -0.628 57.313 58.000 -0.097 0.000 1.041 351 F CB 0.917 39.819 39.000 -0.163 0.000 1.234 351 F HN 0.667 nan 8.300 nan 0.000 0.503 352 Y N 0.573 120.907 120.300 0.057 0.000 2.534 352 Y HA 0.806 5.356 4.550 0.000 0.000 0.345 352 Y C -1.286 174.538 175.900 -0.126 0.000 1.031 352 Y CA -2.205 55.868 58.100 -0.045 0.000 1.022 352 Y CB 1.252 39.705 38.460 -0.013 0.000 1.292 352 Y HN 0.554 nan 8.280 nan 0.000 0.459 353 I N 0.838 121.442 120.570 0.057 0.000 2.828 353 I HA 0.929 5.100 4.170 0.001 0.000 0.302 353 I C -1.198 174.970 176.117 0.085 0.000 1.101 353 I CA -0.891 60.369 61.300 -0.066 0.000 1.031 353 I CB 2.619 40.563 38.000 -0.093 0.000 1.231 353 I HN 1.010 nan 8.210 nan 0.000 0.427 354 H N 2.905 122.040 119.070 0.107 0.000 2.984 354 H HA 0.771 5.328 4.556 0.001 0.000 0.277 354 H C 0.027 175.391 175.328 0.059 0.000 1.502 354 H CA -0.441 55.660 56.048 0.087 0.000 1.195 354 H CB 0.881 30.704 29.762 0.100 0.000 1.866 354 H HN 0.593 nan 8.280 nan 0.000 0.594 355 A N -0.459 122.556 122.820 0.326 0.000 2.119 355 A HA 0.060 4.380 4.320 0.001 0.000 0.216 355 A C 0.668 178.394 177.584 0.236 0.000 1.152 355 A CA 0.487 52.643 52.037 0.198 0.000 0.708 355 A CB -0.485 18.581 19.000 0.110 0.000 0.805 355 A HN 0.480 nan 8.150 nan 0.000 0.460 356 K N 0.175 120.849 120.400 0.457 0.000 2.997 356 K HA 0.466 4.787 4.320 0.001 0.000 0.249 356 K C -0.782 175.990 176.600 0.286 0.000 1.284 356 K CA 0.209 56.678 56.287 0.303 0.000 1.245 356 K CB -0.065 32.559 32.500 0.206 0.000 1.670 356 K HN 0.433 nan 8.250 nan 0.000 0.385 357 M N 0.083 119.782 119.600 0.164 0.000 2.622 357 M HA 0.352 4.833 4.480 0.001 0.000 0.276 357 M C -0.603 175.748 176.300 0.084 0.000 1.265 357 M CA -0.880 54.483 55.300 0.105 0.000 0.850 357 M CB 2.611 35.224 32.600 0.023 0.000 1.720 357 M HN 0.081 nan 8.290 nan 0.000 0.465 358 R N 0.852 121.405 120.500 0.088 0.000 2.490 358 R HA 0.084 4.424 4.340 0.001 0.000 0.280 358 R C 0.649 176.986 176.300 0.061 0.000 1.077 358 R CA -0.160 55.979 56.100 0.064 0.000 1.065 358 R CB 0.676 31.008 30.300 0.053 0.000 1.003 358 R HN 0.570 nan 8.270 nan 0.000 0.470 359 Q N 1.985 121.806 119.800 0.035 0.000 2.181 359 Q HA -0.217 4.124 4.340 0.001 0.000 0.205 359 Q C 0.837 176.851 176.000 0.023 0.000 0.980 359 Q CA 1.921 57.734 55.803 0.017 0.000 0.862 359 Q CB 0.207 28.949 28.738 0.007 0.000 0.905 359 Q HN 0.604 nan 8.270 nan 0.000 0.429 360 E N -1.266 118.958 120.200 0.040 0.000 2.110 360 E HA -0.203 4.147 4.350 0.001 0.000 0.193 360 E C 1.697 178.340 176.600 0.071 0.000 0.988 360 E CA 1.448 57.876 56.400 0.046 0.000 0.804 360 E CB -0.246 29.479 29.700 0.042 0.000 0.745 360 E HN 0.498 nan 8.360 nan 0.000 0.458 361 H N 0.515 119.561 119.070 -0.040 0.000 2.343 361 H HA 0.123 4.680 4.556 0.002 0.000 0.303 361 H C 2.052 177.329 175.328 -0.084 0.000 1.068 361 H CA 1.763 57.767 56.048 -0.073 0.000 1.359 361 H CB 0.102 29.812 29.762 -0.088 0.000 1.402 361 H HN -0.018 nan 8.280 nan 0.000 0.515 362 R N 0.007 120.403 120.500 -0.174 0.000 2.083 362 R HA -0.150 4.191 4.340 0.001 0.000 0.237 362 R C 1.688 177.929 176.300 -0.099 0.000 1.137 362 R CA 1.927 57.902 56.100 -0.208 0.000 0.951 362 R CB -0.068 30.169 30.300 -0.105 0.000 0.851 362 R HN 0.329 nan 8.270 nan 0.000 0.434 363 N N 0.286 118.972 118.700 -0.023 0.000 2.244 363 N HA -0.163 4.578 4.740 0.001 0.000 0.183 363 N C 1.650 177.224 175.510 0.106 0.000 1.016 363 N CA 0.954 54.042 53.050 0.064 0.000 0.866 363 N CB -0.327 38.187 38.487 0.044 0.000 0.980 363 N HN 0.255 nan 8.380 nan 0.000 0.430 364 R N 0.880 121.399 120.500 0.030 0.000 2.075 364 R HA -0.024 4.316 4.340 0.001 0.000 0.232 364 R C 1.645 177.915 176.300 -0.050 0.000 1.126 364 R CA 0.984 57.100 56.100 0.026 0.000 0.963 364 R CB -0.263 30.034 30.300 -0.006 0.000 0.858 364 R HN 0.012 nan 8.270 nan 0.000 0.435 365 V N 1.035 120.830 119.914 -0.200 0.000 2.343 365 V HA -0.246 3.875 4.120 0.001 0.000 0.247 365 V C 2.129 178.213 176.094 -0.016 0.000 1.051 365 V CA 1.892 63.999 62.300 -0.322 0.000 1.036 365 V CB -0.741 30.757 31.823 -0.542 0.000 0.654 365 V HN 0.291 nan 8.190 nan 0.000 0.451 366 F N 0.361 120.294 119.950 -0.029 0.000 2.186 366 F HA -0.165 4.363 4.527 0.001 0.000 0.299 366 F C 2.408 178.347 175.800 0.232 0.000 1.090 366 F CA 2.161 60.228 58.000 0.112 0.000 1.307 366 F CB -0.538 38.497 39.000 0.058 0.000 1.019 366 F HN 0.260 nan 8.300 nan 0.000 0.489 367 H N -0.739 118.348 119.070 0.029 0.000 2.357 367 H HA -0.155 4.402 4.556 0.002 0.000 0.301 367 H C 1.724 177.023 175.328 -0.048 0.000 1.082 367 H CA 1.271 57.295 56.048 -0.039 0.000 1.342 367 H CB 0.001 29.779 29.762 0.027 0.000 1.389 367 H HN 0.186 nan 8.280 nan 0.000 0.511 368 D N 0.396 120.822 120.400 0.044 0.000 2.104 368 D HA -0.181 4.460 4.640 0.001 0.000 0.194 368 D C 1.958 178.382 176.300 0.207 0.000 0.994 368 D CA 0.855 54.901 54.000 0.077 0.000 0.830 368 D CB -0.653 40.217 40.800 0.117 0.000 0.959 368 D HN 0.322 nan 8.370 nan 0.000 0.452 369 F N 1.732 121.755 119.950 0.121 0.000 2.095 369 F HA -0.152 4.376 4.527 0.001 0.000 0.298 369 F C 2.477 178.179 175.800 -0.163 0.000 1.104 369 F CA 1.404 59.408 58.000 0.006 0.000 1.232 369 F CB -0.211 38.793 39.000 0.007 0.000 0.987 369 F HN -0.219 nan 8.300 nan 0.000 0.475 370 R N 0.237 120.529 120.500 -0.347 0.000 2.105 370 R HA -0.190 4.150 4.340 0.001 0.000 0.239 370 R C 1.612 177.762 176.300 -0.251 0.000 1.135 370 R CA 1.763 57.631 56.100 -0.388 0.000 0.967 370 R CB -0.386 29.742 30.300 -0.286 0.000 0.861 370 R HN 0.228 nan 8.270 nan 0.000 0.442 371 N N -0.581 118.027 118.700 -0.153 0.000 2.461 371 N HA 0.036 4.777 4.740 0.001 0.000 0.188 371 N C 0.341 175.765 175.510 -0.143 0.000 1.134 371 N CA 1.125 54.102 53.050 -0.121 0.000 0.878 371 N CB 0.876 39.290 38.487 -0.121 0.000 0.972 371 N HN 0.463 nan 8.380 nan 0.000 0.456 372 G N 0.363 109.035 108.800 -0.214 0.000 2.149 372 G HA2 -0.225 3.736 3.960 0.001 0.000 0.235 372 G HA3 -0.225 3.736 3.960 0.001 0.000 0.235 372 G C 0.452 175.265 174.900 -0.145 0.000 1.018 372 G CA -0.064 44.906 45.100 -0.217 0.000 0.728 372 G HN 0.365 nan 8.290 nan 0.000 0.508 373 L N -1.080 120.091 121.223 -0.088 0.000 2.628 373 L HA 0.428 4.768 4.340 0.001 0.000 0.229 373 L C 1.136 177.903 176.870 -0.172 0.000 1.137 373 L CA 0.071 54.895 54.840 -0.026 0.000 0.909 373 L CB 0.368 42.498 42.059 0.118 0.000 1.137 373 L HN 0.430 nan 8.230 nan 0.000 0.470 374 C N -1.273 117.847 119.300 -0.299 0.000 3.285 374 C HA 0.294 4.755 4.460 0.001 0.000 0.325 374 C C 1.493 176.374 174.990 -0.182 0.000 1.304 374 C CA -0.609 58.128 59.018 -0.469 0.000 1.319 374 C CB 2.060 29.045 27.740 -1.258 0.000 1.640 374 C HN 0.415 nan 8.230 nan 0.000 0.477 375 R N 1.097 121.504 120.500 -0.155 0.000 2.112 375 R HA 0.169 4.510 4.340 0.001 0.000 0.216 375 R C -0.046 176.282 176.300 0.046 0.000 1.080 375 R CA 0.760 56.811 56.100 -0.081 0.000 0.996 375 R CB 0.047 30.263 30.300 -0.139 0.000 0.902 375 R HN 0.648 nan 8.270 nan 0.000 0.449 376 N N 0.534 119.219 118.700 -0.025 0.000 2.238 376 N HA 0.275 5.016 4.740 0.001 0.000 0.302 376 N C -1.665 173.703 175.510 -0.236 0.000 1.072 376 N CA -0.607 52.398 53.050 -0.074 0.000 0.792 376 N CB 2.716 41.111 38.487 -0.154 0.000 1.425 376 N HN -0.101 nan 8.380 nan 0.000 0.478 377 L N 1.418 122.370 121.223 -0.452 0.000 2.376 377 L HA 0.517 4.857 4.340 0.001 0.000 0.275 377 L C -1.357 175.323 176.870 -0.316 0.000 0.987 377 L CA -0.675 53.806 54.840 -0.597 0.000 0.828 377 L CB 1.675 42.913 42.059 -1.368 0.000 1.249 377 L HN 0.253 nan 8.230 nan 0.000 0.409 378 V N 4.337 124.163 119.914 -0.148 0.000 2.481 378 V HA 0.696 4.817 4.120 0.001 0.000 0.286 378 V C 0.056 176.098 176.094 -0.087 0.000 1.042 378 V CA -0.250 61.983 62.300 -0.112 0.000 0.928 378 V CB 1.135 32.933 31.823 -0.041 0.000 0.986 378 V HN 1.055 nan 8.190 nan 0.000 0.462 379 C N 1.783 120.992 119.300 -0.150 0.000 3.311 379 C HA 0.864 5.325 4.460 0.001 0.000 0.325 379 C C 0.326 175.348 174.990 0.054 0.000 1.352 379 C CA -0.182 58.800 59.018 -0.061 0.000 1.308 379 C CB 1.140 28.791 27.740 -0.148 0.000 1.619 379 C HN 0.940 nan 8.230 nan 0.000 0.469 380 T N -1.389 113.262 114.554 0.162 0.000 2.867 380 T HA 0.447 4.798 4.350 0.001 0.000 0.286 380 T C -0.351 174.548 174.700 0.333 0.000 1.022 380 T CA -0.238 62.008 62.100 0.242 0.000 0.933 380 T CB 0.165 69.133 68.868 0.167 0.000 1.280 380 T HN 0.784 nan 8.240 nan 0.000 0.566 381 D N 1.239 121.794 120.400 0.259 0.000 2.382 381 D HA 0.350 4.991 4.640 0.001 0.000 0.259 381 D C -0.087 176.287 176.300 0.125 0.000 1.224 381 D CA 0.332 54.450 54.000 0.196 0.000 0.894 381 D CB 0.355 41.205 40.800 0.083 0.000 1.127 381 D HN 0.375 nan 8.370 nan 0.000 0.487 389 I N 1.554 122.188 120.570 0.107 0.000 2.342 389 I HA 0.145 4.315 4.170 0.001 0.000 0.291 389 I C 1.907 178.025 176.117 0.001 0.000 1.010 389 I CA -0.358 60.951 61.300 0.015 0.000 1.308 389 I CB 1.643 39.606 38.000 -0.061 0.000 1.400 389 I HN 0.374 nan 8.210 nan 0.000 0.488 390 Q N 5.488 125.275 119.800 -0.021 0.000 2.124 390 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 390 Q C 1.977 177.959 176.000 -0.029 0.000 0.977 390 Q CA 1.926 57.720 55.803 -0.015 0.000 0.850 390 Q CB 0.151 28.877 28.738 -0.020 0.000 0.901 390 Q HN 0.900 nan 8.270 nan 0.000 0.429 391 A N 0.258 123.034 122.820 -0.075 0.000 2.067 391 A HA 0.030 4.350 4.320 0.001 0.000 0.219 391 A C 0.961 178.508 177.584 -0.062 0.000 1.158 391 A CA 0.378 52.361 52.037 -0.090 0.000 0.661 391 A CB -0.053 18.853 19.000 -0.157 0.000 0.801 391 A HN 0.203 nan 8.150 nan 0.000 0.452 392 V N 3.021 122.913 119.914 -0.037 0.000 2.390 392 V HA -0.004 4.117 4.120 0.001 0.000 0.260 392 V C 0.869 177.011 176.094 0.080 0.000 1.043 392 V CA 0.458 62.785 62.300 0.045 0.000 1.047 392 V CB -0.391 31.502 31.823 0.116 0.000 1.066 392 V HN 0.784 nan 8.190 nan 0.000 0.481 393 N N 3.943 122.701 118.700 0.098 0.000 2.236 393 N HA 0.072 4.813 4.740 0.001 0.000 0.196 393 N C -0.316 175.310 175.510 0.192 0.000 1.114 393 N CA 0.057 53.196 53.050 0.148 0.000 0.859 393 N CB 1.215 39.797 38.487 0.158 0.000 0.982 393 N HN 0.410 nan 8.380 nan 0.000 0.493 394 V N 0.699 120.708 119.914 0.158 0.000 2.851 394 V HA 0.420 4.541 4.120 0.001 0.000 0.307 394 V C -1.010 175.177 176.094 0.155 0.000 1.129 394 V CA -0.878 61.505 62.300 0.138 0.000 0.932 394 V CB 2.518 34.413 31.823 0.121 0.000 1.024 394 V HN -0.149 nan 8.190 nan 0.000 0.426 395 V N 5.691 125.704 119.914 0.164 0.000 2.588 395 V HA 0.582 4.703 4.120 0.001 0.000 0.304 395 V C -0.656 175.575 176.094 0.228 0.000 1.042 395 V CA -0.397 62.033 62.300 0.216 0.000 0.877 395 V CB 2.089 34.057 31.823 0.243 0.000 0.996 395 V HN 0.721 nan 8.190 nan 0.000 0.425 396 I N 4.451 125.179 120.570 0.263 0.000 2.382 396 I HA 0.421 4.591 4.170 0.001 0.000 0.286 396 I C -0.176 176.157 176.117 0.359 0.000 1.002 396 I CA -0.589 60.875 61.300 0.273 0.000 1.135 396 I CB 1.600 39.744 38.000 0.240 0.000 1.288 396 I HN 0.457 nan 8.210 nan 0.000 0.448 397 N N 5.833 124.745 118.700 0.354 0.000 2.605 397 N HA 0.056 4.797 4.740 0.001 0.000 0.258 397 N C 0.724 176.441 175.510 0.346 0.000 1.156 397 N CA 0.039 53.318 53.050 0.382 0.000 1.008 397 N CB 0.271 38.983 38.487 0.375 0.000 1.354 397 N HN 0.577 nan 8.380 nan 0.000 0.509 398 F N 1.165 121.230 119.950 0.191 0.000 2.161 398 F HA -0.101 4.427 4.527 0.002 0.000 0.300 398 F C 0.141 176.022 175.800 0.135 0.000 1.089 398 F CA 1.089 59.160 58.000 0.119 0.000 1.282 398 F CB 0.478 39.525 39.000 0.078 0.000 1.010 398 F HN 0.165 nan 8.300 nan 0.000 0.485 399 D N -0.199 120.393 120.400 0.320 0.000 2.425 399 D HA 0.113 4.753 4.640 0.001 0.000 0.240 399 D C -1.082 175.368 176.300 0.251 0.000 1.080 399 D CA -0.437 53.695 54.000 0.221 0.000 0.836 399 D CB 0.882 41.824 40.800 0.236 0.000 1.125 399 D HN -0.111 nan 8.370 nan 0.000 0.525 400 F N 4.709 124.698 119.950 0.064 0.000 2.538 400 F HA 0.210 4.737 4.527 0.001 0.000 0.371 400 F C -1.843 174.001 175.800 0.073 0.000 1.087 400 F CA -1.650 56.396 58.000 0.077 0.000 1.250 400 F CB 0.451 39.470 39.000 0.031 0.000 1.110 400 F HN 0.150 nan 8.300 nan 0.000 0.570 401 P HA 0.051 nan 4.420 nan 0.000 0.272 401 P C -0.350 176.683 177.300 -0.445 0.000 1.230 401 P CA -0.159 62.703 63.100 -0.397 0.000 0.788 401 P CB 0.786 32.270 31.700 -0.360 0.000 0.949 402 K N 0.547 120.825 120.400 -0.203 0.000 2.262 402 K HA 0.202 4.523 4.320 0.001 0.000 0.200 402 K C 0.773 177.303 176.600 -0.117 0.000 1.049 402 K CA 0.638 56.857 56.287 -0.115 0.000 0.979 402 K CB 0.001 32.473 32.500 -0.048 0.000 0.773 402 K HN 0.451 nan 8.250 nan 0.000 0.474 403 L N -0.637 120.501 121.223 -0.141 0.000 2.341 403 L HA 0.359 4.700 4.340 0.001 0.000 0.267 403 L C 1.192 177.977 176.870 -0.142 0.000 1.009 403 L CA -0.596 54.173 54.840 -0.118 0.000 0.819 403 L CB 1.775 43.778 42.059 -0.094 0.000 1.323 403 L HN -0.138 nan 8.230 nan 0.000 0.425 404 A N 0.775 123.526 122.820 -0.116 0.000 1.933 404 A HA -0.173 4.148 4.320 0.001 0.000 0.218 404 A C 2.003 179.527 177.584 -0.101 0.000 1.175 404 A CA 1.809 53.791 52.037 -0.091 0.000 0.628 404 A CB -0.444 18.512 19.000 -0.074 0.000 0.814 404 A HN 0.957 nan 8.150 nan 0.000 0.444 405 E N -0.375 119.727 120.200 -0.162 0.000 2.033 405 E HA -0.208 4.143 4.350 0.001 0.000 0.199 405 E C 1.963 178.262 176.600 -0.501 0.000 1.011 405 E CA 2.073 58.287 56.400 -0.310 0.000 0.815 405 E CB -0.343 29.218 29.700 -0.233 0.000 0.755 405 E HN 0.531 nan 8.360 nan 0.000 0.451 406 T N -0.009 114.367 114.554 -0.297 0.000 2.684 406 T HA -0.231 4.120 4.350 0.001 0.000 0.267 406 T C 1.539 176.111 174.700 -0.214 0.000 1.036 406 T CA 1.541 63.509 62.100 -0.221 0.000 1.148 406 T CB -0.741 68.045 68.868 -0.137 0.000 0.863 406 T HN 0.335 nan 8.240 nan 0.000 0.436 407 Y N 1.908 122.017 120.300 -0.319 0.000 2.114 407 Y HA -0.169 4.382 4.550 0.001 0.000 0.282 407 Y C 2.126 177.900 175.900 -0.210 0.000 1.165 407 Y CA 1.188 59.113 58.100 -0.291 0.000 1.148 407 Y CB -0.572 37.728 38.460 -0.266 0.000 0.972 407 Y HN 0.125 nan 8.280 nan 0.000 0.504 408 L N -0.987 120.180 121.223 -0.094 0.000 2.079 408 L HA -0.304 4.037 4.340 0.001 0.000 0.210 408 L C 2.230 179.040 176.870 -0.100 0.000 1.081 408 L CA 1.903 56.674 54.840 -0.115 0.000 0.752 408 L CB -0.819 41.187 42.059 -0.089 0.000 0.896 408 L HN 0.436 nan 8.230 nan 0.000 0.433 409 H N -0.941 118.041 119.070 -0.146 0.000 2.457 409 H HA -0.049 4.507 4.556 0.001 0.000 0.294 409 H C 2.281 177.478 175.328 -0.218 0.000 1.064 409 H CA 0.507 56.469 56.048 -0.144 0.000 1.330 409 H CB 0.262 29.953 29.762 -0.118 0.000 1.395 409 H HN 0.268 nan 8.280 nan 0.000 0.541 410 R N -0.162 120.157 120.500 -0.302 0.000 2.128 410 R HA 0.005 4.345 4.340 0.001 0.000 0.211 410 R C 1.442 177.571 176.300 -0.285 0.000 1.067 410 R CA 0.489 56.233 56.100 -0.594 0.000 1.010 410 R CB 0.404 30.059 30.300 -1.075 0.000 0.922 410 R HN 0.202 nan 8.270 nan 0.000 0.457 411 I N 0.358 120.714 120.570 -0.357 0.000 2.852 411 I HA 0.055 4.226 4.170 0.001 0.000 0.264 411 I C 1.645 177.709 176.117 -0.087 0.000 1.179 411 I CA 0.288 61.432 61.300 -0.260 0.000 1.480 411 I CB -1.459 36.259 38.000 -0.470 0.000 1.111 411 I HN 0.006 nan 8.210 nan 0.000 0.441 421 G N 2.309 111.186 108.800 0.128 0.000 2.649 421 G HA2 0.710 4.671 3.960 0.001 0.000 0.290 421 G HA3 0.710 4.671 3.960 0.001 0.000 0.290 421 G C -2.521 172.463 174.900 0.141 0.000 1.426 421 G CA -0.617 44.576 45.100 0.155 0.000 0.794 421 G HN 0.337 nan 8.290 nan 0.000 0.483 422 L N 0.136 121.425 121.223 0.111 0.000 2.354 422 L HA 0.884 5.225 4.340 0.001 0.000 0.269 422 L C 0.001 176.914 176.870 0.071 0.000 1.005 422 L CA -0.882 53.987 54.840 0.048 0.000 0.819 422 L CB 2.017 44.021 42.059 -0.092 0.000 1.311 422 L HN 0.993 nan 8.230 nan 0.000 0.423 423 A N 5.077 127.943 122.820 0.077 0.000 2.375 423 A HA 0.752 5.073 4.320 0.001 0.000 0.291 423 A C -1.008 176.681 177.584 0.175 0.000 1.160 423 A CA -0.292 51.812 52.037 0.112 0.000 0.747 423 A CB 0.280 19.316 19.000 0.060 0.000 1.170 423 A HN 0.556 nan 8.150 nan 0.000 0.458 424 I N 2.880 123.566 120.570 0.195 0.000 2.336 424 I HA 0.274 4.444 4.170 0.001 0.000 0.292 424 I C -0.335 175.930 176.117 0.247 0.000 0.991 424 I CA -0.553 60.877 61.300 0.216 0.000 1.227 424 I CB 1.580 39.670 38.000 0.150 0.000 1.366 424 I HN 0.549 nan 8.210 nan 0.000 0.466 425 N N 6.413 125.280 118.700 0.277 0.000 2.400 425 N HA 0.394 5.135 4.740 0.001 0.000 0.288 425 N C -1.100 174.518 175.510 0.178 0.000 1.024 425 N CA -0.662 52.573 53.050 0.308 0.000 0.894 425 N CB 2.407 41.112 38.487 0.362 0.000 1.173 425 N HN 0.256 nan 8.380 nan 0.000 0.487 426 L N 3.888 125.185 121.223 0.123 0.000 2.270 426 L HA 0.386 4.726 4.340 0.001 0.000 0.286 426 L C -0.237 176.596 176.870 -0.062 0.000 1.059 426 L CA -0.287 54.545 54.840 -0.014 0.000 0.839 426 L CB 0.301 42.273 42.059 -0.144 0.000 1.221 426 L HN 0.364 nan 8.230 nan 0.000 0.431 427 I N 2.704 123.219 120.570 -0.092 0.000 2.321 427 I HA 0.372 4.542 4.170 0.001 0.000 0.291 427 I C 0.772 176.760 176.117 -0.214 0.000 0.998 427 I CA -0.289 60.902 61.300 -0.183 0.000 1.227 427 I CB 1.501 39.355 38.000 -0.243 0.000 1.368 427 I HN 0.569 nan 8.210 nan 0.000 0.466 428 T N 2.654 117.100 114.554 -0.180 0.000 2.948 428 T HA 0.294 4.644 4.350 0.001 0.000 0.285 428 T C 1.124 175.832 174.700 0.014 0.000 1.019 428 T CA -0.395 61.582 62.100 -0.205 0.000 1.013 428 T CB 1.361 70.152 68.868 -0.129 0.000 1.117 428 T HN 0.452 nan 8.240 nan 0.000 0.533 429 Y N 1.094 121.402 120.300 0.012 0.000 2.151 429 Y HA -0.160 4.391 4.550 0.001 0.000 0.284 429 Y C 1.886 177.839 175.900 0.088 0.000 1.166 429 Y CA 2.256 60.454 58.100 0.163 0.000 1.163 429 Y CB -0.574 37.983 38.460 0.161 0.000 0.974 429 Y HN 0.703 nan 8.280 nan 0.000 0.511 430 D N -0.133 120.307 120.400 0.068 0.000 2.378 430 D HA -0.129 4.512 4.640 0.001 0.000 0.222 430 D C 1.012 177.330 176.300 0.029 0.000 0.980 430 D CA 1.096 55.115 54.000 0.033 0.000 0.907 430 D CB -0.208 40.640 40.800 0.080 0.000 0.899 430 D HN 0.520 nan 8.370 nan 0.000 0.527 431 D N 0.116 120.512 120.400 -0.007 0.000 2.339 431 D HA -0.024 4.616 4.640 0.001 0.000 0.217 431 D C 2.142 178.403 176.300 -0.064 0.000 1.050 431 D CA -0.011 54.000 54.000 0.019 0.000 0.856 431 D CB 0.220 40.999 40.800 -0.036 0.000 0.922 431 D HN 0.427 nan 8.370 nan 0.000 0.518 432 R N 0.438 120.841 120.500 -0.160 0.000 2.081 432 R HA -0.123 4.218 4.340 0.001 0.000 0.235 432 R C 1.675 177.802 176.300 -0.289 0.000 1.131 432 R CA 1.118 57.031 56.100 -0.312 0.000 0.960 432 R CB -0.977 29.027 30.300 -0.493 0.000 0.856 432 R HN 0.039 nan 8.270 nan 0.000 0.436 433 F N 2.109 121.979 119.950 -0.134 0.000 2.234 433 F HA -0.035 4.492 4.527 0.001 0.000 0.299 433 F C 2.229 178.003 175.800 -0.043 0.000 1.087 433 F CA 1.171 59.119 58.000 -0.086 0.000 1.340 433 F CB -0.370 38.587 39.000 -0.073 0.000 1.031 433 F HN 0.108 nan 8.300 nan 0.000 0.500 434 N N 0.297 119.101 118.700 0.174 0.000 2.171 434 N HA -0.121 4.620 4.740 0.001 0.000 0.184 434 N C 1.970 177.611 175.510 0.219 0.000 1.021 434 N CA 0.877 54.043 53.050 0.193 0.000 0.854 434 N CB -0.497 38.155 38.487 0.276 0.000 0.994 434 N HN 0.231 nan 8.380 nan 0.000 0.426 435 L N 2.304 123.593 121.223 0.110 0.000 2.012 435 L HA -0.144 4.197 4.340 0.001 0.000 0.210 435 L C 2.368 179.178 176.870 -0.100 0.000 1.073 435 L CA 1.791 56.575 54.840 -0.093 0.000 0.748 435 L CB -0.529 41.272 42.059 -0.430 0.000 0.891 435 L HN 0.026 nan 8.230 nan 0.000 0.431 436 K N -1.315 119.016 120.400 -0.115 0.000 2.002 436 K HA -0.192 4.129 4.320 0.001 0.000 0.209 436 K C 2.364 178.934 176.600 -0.051 0.000 1.048 436 K CA 1.619 57.843 56.287 -0.106 0.000 0.930 436 K CB -0.401 32.019 32.500 -0.134 0.000 0.714 436 K HN 0.390 nan 8.250 nan 0.000 0.438 437 S N 0.444 116.139 115.700 -0.008 0.000 2.383 437 S HA -0.116 4.354 4.470 0.001 0.000 0.229 437 S C 1.928 176.512 174.600 -0.026 0.000 1.030 437 S CA 1.274 59.473 58.200 -0.001 0.000 1.002 437 S CB -0.278 62.937 63.200 0.025 0.000 0.829 437 S HN 0.357 nan 8.310 nan 0.000 0.467 438 I N 0.840 121.390 120.570 -0.032 0.000 2.286 438 I HA -0.103 4.067 4.170 0.001 0.000 0.245 438 I C 2.641 178.698 176.117 -0.101 0.000 1.104 438 I CA 1.178 62.425 61.300 -0.088 0.000 1.397 438 I CB -0.402 37.503 38.000 -0.158 0.000 1.072 438 I HN 0.369 nan 8.210 nan 0.000 0.417 439 E N 0.980 121.126 120.200 -0.089 0.000 2.033 439 E HA -0.285 4.066 4.350 0.001 0.000 0.199 439 E C 2.086 178.656 176.600 -0.049 0.000 1.011 439 E CA 1.841 58.196 56.400 -0.076 0.000 0.815 439 E CB -0.041 29.613 29.700 -0.077 0.000 0.755 439 E HN 0.478 nan 8.360 nan 0.000 0.451 440 E N 0.337 120.511 120.200 -0.044 0.000 2.085 440 E HA -0.243 4.108 4.350 0.001 0.000 0.194 440 E C 2.215 178.799 176.600 -0.026 0.000 0.994 440 E CA 1.104 57.485 56.400 -0.031 0.000 0.801 440 E CB -0.089 29.595 29.700 -0.027 0.000 0.743 440 E HN 0.302 nan 8.360 nan 0.000 0.453 441 Q N 0.039 119.820 119.800 -0.031 0.000 2.167 441 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 441 Q C 1.992 177.979 176.000 -0.021 0.000 0.970 441 Q CA 0.868 56.655 55.803 -0.027 0.000 0.855 441 Q CB 0.099 28.817 28.738 -0.034 0.000 0.911 441 Q HN 0.331 nan 8.270 nan 0.000 0.438 442 L N -2.040 119.170 121.223 -0.022 0.000 2.554 442 L HA 0.240 4.581 4.340 0.001 0.000 0.225 442 L C 1.433 178.303 176.870 0.000 0.000 1.104 442 L CA 0.457 55.294 54.840 -0.005 0.000 0.866 442 L CB 0.296 42.360 42.059 0.009 0.000 1.047 442 L HN 0.386 nan 8.230 nan 0.000 0.468 443 G N -0.196 108.599 108.800 -0.008 0.000 2.454 443 G HA2 -0.305 3.656 3.960 0.001 0.000 0.225 443 G HA3 -0.305 3.656 3.960 0.001 0.000 0.225 443 G C 0.614 175.511 174.900 -0.004 0.000 1.138 443 G CA 0.341 45.438 45.100 -0.005 0.000 0.667 443 G HN 0.249 nan 8.290 nan 0.000 0.512 444 T N 1.897 116.451 114.554 0.001 0.000 2.910 444 T HA 0.507 4.857 4.350 0.001 0.000 0.293 444 T C 0.349 175.049 174.700 -0.001 0.000 1.015 444 T CA 0.605 62.710 62.100 0.007 0.000 1.094 444 T CB 0.833 69.716 68.868 0.025 0.000 0.968 444 T HN 0.720 nan 8.240 nan 0.000 0.521 445 E N 3.689 123.893 120.200 0.006 0.000 2.214 445 E HA 0.471 4.822 4.350 0.001 0.000 0.274 445 E C -0.954 175.664 176.600 0.031 0.000 0.977 445 E CA -0.816 55.591 56.400 0.010 0.000 0.827 445 E CB 1.007 30.718 29.700 0.017 0.000 1.130 445 E HN 0.536 nan 8.360 nan 0.000 0.394 446 I N 2.980 123.585 120.570 0.057 0.000 2.328 446 I HA 0.241 4.412 4.170 0.001 0.000 0.287 446 I C 0.000 176.285 176.117 0.279 0.000 1.012 446 I CA -0.672 60.708 61.300 0.133 0.000 1.195 446 I CB 1.076 39.161 38.000 0.142 0.000 1.350 446 I HN 0.381 nan 8.210 nan 0.000 0.464 447 K N 7.711 128.234 120.400 0.206 0.000 2.174 447 K HA 0.374 4.695 4.320 0.001 0.000 0.275 447 K C -2.315 174.353 176.600 0.114 0.000 1.015 447 K CA -1.617 54.796 56.287 0.209 0.000 0.933 447 K CB 0.746 33.348 32.500 0.171 0.000 1.025 447 K HN 0.252 nan 8.250 nan 0.000 0.463 448 P HA -0.091 nan 4.420 nan 0.000 0.265 448 P C -0.097 177.027 177.300 -0.293 0.000 1.187 448 P CA 0.202 62.939 63.100 -0.605 0.000 0.766 448 P CB 0.451 31.954 31.700 -0.327 0.000 0.820 449 I N 4.917 125.248 120.570 -0.398 0.000 2.668 449 I HA 0.042 4.213 4.170 0.001 0.000 0.285 449 I C -1.719 174.157 176.117 -0.402 0.000 1.168 449 I CA -1.638 59.394 61.300 -0.447 0.000 1.424 449 I CB 0.493 38.285 38.000 -0.346 0.000 1.377 449 I HN 0.306 nan 8.210 nan 0.000 0.560 450 P HA 0.169 nan 4.420 nan 0.000 0.279 450 P C 0.156 177.320 177.300 -0.227 0.000 1.276 450 P CA -0.544 62.387 63.100 -0.282 0.000 0.801 450 P CB 1.061 32.626 31.700 -0.225 0.000 1.127 451 S N -0.514 115.105 115.700 -0.136 0.000 2.383 451 S HA -0.005 4.466 4.470 0.001 0.000 0.227 451 S C 0.429 174.981 174.600 -0.081 0.000 1.026 451 S CA 0.754 58.896 58.200 -0.097 0.000 0.981 451 S CB -0.567 62.596 63.200 -0.061 0.000 0.818 451 S HN 0.459 nan 8.310 nan 0.000 0.472 452 N N 0.802 119.459 118.700 -0.071 0.000 2.371 452 N HA 0.348 5.088 4.740 0.001 0.000 0.291 452 N C -1.479 174.010 175.510 -0.036 0.000 1.053 452 N CA -0.333 52.694 53.050 -0.038 0.000 0.870 452 N CB 1.727 40.211 38.487 -0.005 0.000 1.503 452 N HN 0.189 nan 8.380 nan 0.000 0.485 453 I N 0.645 121.204 120.570 -0.018 0.000 2.365 453 I HA 0.067 4.237 4.170 0.001 0.000 0.291 453 I C 0.487 176.705 176.117 0.168 0.000 1.004 453 I CA -0.563 60.761 61.300 0.041 0.000 1.311 453 I CB 1.047 39.036 38.000 -0.019 0.000 1.401 453 I HN 0.345 nan 8.210 nan 0.000 0.491 454 D N 6.105 126.612 120.400 0.178 0.000 2.342 454 D HA -0.014 4.626 4.640 0.001 0.000 0.260 454 D C 0.983 177.392 176.300 0.182 0.000 1.278 454 D CA 0.072 54.163 54.000 0.151 0.000 0.910 454 D CB 0.900 41.769 40.800 0.116 0.000 1.079 454 D HN 0.295 nan 8.370 nan 0.000 0.496 455 K N 1.407 121.860 120.400 0.089 0.000 2.318 455 K HA -0.203 4.118 4.320 0.001 0.000 0.204 455 K C 1.911 178.425 176.600 -0.143 0.000 1.044 455 K CA 1.440 57.647 56.287 -0.132 0.000 0.932 455 K CB -0.164 32.251 32.500 -0.141 0.000 0.734 455 K HN 0.463 nan 8.250 nan 0.000 0.473 456 S N -0.174 115.518 115.700 -0.013 0.000 2.447 456 S HA -0.069 4.402 4.470 0.001 0.000 0.233 456 S C 1.740 176.365 174.600 0.043 0.000 1.006 456 S CA 0.760 58.960 58.200 0.000 0.000 0.957 456 S CB -0.346 62.867 63.200 0.022 0.000 0.773 456 S HN 0.245 nan 8.310 nan 0.000 0.507 457 L N -0.236 121.066 121.223 0.132 0.000 2.291 457 L HA 0.083 4.424 4.340 0.001 0.000 0.214 457 L C 2.026 179.065 176.870 0.281 0.000 1.120 457 L CA 1.101 56.068 54.840 0.211 0.000 0.799 457 L CB -0.429 41.794 42.059 0.274 0.000 0.925 457 L HN 0.699 nan 8.230 nan 0.000 0.446 458 Y N -4.001 116.333 120.300 0.057 0.000 2.861 458 Y HA 0.421 4.971 4.550 0.001 0.000 0.284 458 Y C -0.235 175.688 175.900 0.039 0.000 1.006 458 Y CA -0.969 57.164 58.100 0.054 0.000 1.245 458 Y CB -0.340 38.166 38.460 0.077 0.000 1.415 458 Y HN -0.248 nan 8.280 nan 0.000 0.586 459 V N 2.859 122.524 119.914 -0.414 0.000 2.370 459 V HA 0.860 4.980 4.120 0.001 0.000 0.283 459 V C 0.400 176.405 176.094 -0.148 0.000 1.023 459 V CA -0.288 61.813 62.300 -0.333 0.000 0.857 459 V CB 0.590 32.151 31.823 -0.436 0.000 0.985 459 V HN 0.511 nan 8.190 nan 0.000 0.443 460 A N 0.000 122.767 122.820 -0.088 0.000 2.254 460 A HA 0.000 4.321 4.320 0.001 0.000 0.244 460 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 460 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 460 A HN 0.000 nan 8.150 nan 0.000 0.486