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 3ec3_1_A DATA FIRST_RESID 282 DATA SEQUENCE SPPSKEILTL KQVQEFLKDG DDVVILGVFQ GVGDPGYLQY QDAANTLRED DATA SEQUENCE YKFHHTFSTE IAKFLKVSLG KLVLXQPEKF QSKYEPRXHV XDVQGSTEAS DATA SEQUENCE AIKDYVVKHA LPLVGHRKTS NDAKRYSKRP LVVVYYSVDF SFDYRTATQF DATA SEQUENCE WRNKVLEVAK DFPEYTFAIA DEEDYATEVK DLGLSESGGD VNAAILDESG DATA SEQUENCE KKFAXEPEEF DSDALREFVX AFKKGKLKPV I 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.607 174.600 0.011 0.000 1.055 282 S CA 0.000 58.209 58.200 0.014 0.000 1.107 282 S CB 0.000 63.216 63.200 0.027 0.000 0.593 283 P HA 0.320 nan 4.420 nan 0.000 0.282 283 P C -2.129 175.187 177.300 0.026 0.000 1.274 283 P CA -1.089 62.035 63.100 0.039 0.000 0.770 283 P CB 0.246 32.013 31.700 0.111 0.000 0.867 284 P HA -0.099 nan 4.420 nan 0.000 0.215 284 P C 0.694 178.003 177.300 0.015 0.000 1.157 284 P CA 0.926 63.987 63.100 -0.065 0.000 0.863 284 P CB 0.154 31.725 31.700 -0.215 0.000 0.787 285 S N -0.325 115.401 115.700 0.044 0.000 2.537 285 S HA 0.264 4.735 4.470 0.002 0.000 0.275 285 S C -0.049 174.793 174.600 0.403 0.000 1.272 285 S CA -0.584 57.781 58.200 0.275 0.000 1.050 285 S CB 0.135 63.600 63.200 0.442 0.000 0.961 285 S HN -0.067 nan 8.310 nan 0.000 0.496 286 K N 3.003 123.542 120.400 0.233 0.000 2.159 286 K HA 0.266 4.588 4.320 0.002 0.000 0.266 286 K C -0.132 176.416 176.600 -0.086 0.000 0.975 286 K CA -0.572 55.800 56.287 0.143 0.000 0.865 286 K CB 0.906 33.462 32.500 0.093 0.000 1.087 286 K HN 0.746 nan 8.250 nan 0.000 0.446 287 E N 3.725 123.762 120.200 -0.272 0.000 2.373 287 E HA 0.072 4.423 4.350 0.002 0.000 0.267 287 E C -0.692 175.793 176.600 -0.192 0.000 1.032 287 E CA -0.243 55.802 56.400 -0.592 0.000 0.889 287 E CB 0.655 30.153 29.700 -0.336 0.000 0.984 287 E HN 0.457 nan 8.360 nan 0.000 0.425 288 I N 6.187 126.633 120.570 -0.206 0.000 2.331 288 I HA 0.041 4.212 4.170 0.002 0.000 0.292 288 I C 0.809 176.847 176.117 -0.133 0.000 0.998 288 I CA -0.253 60.980 61.300 -0.111 0.000 1.267 288 I CB 1.100 39.044 38.000 -0.093 0.000 1.386 288 I HN 0.660 nan 8.210 nan 0.000 0.476 289 L N 4.567 125.726 121.223 -0.106 0.000 2.357 289 L HA 0.115 4.456 4.340 0.002 0.000 0.211 289 L C 0.928 177.742 176.870 -0.094 0.000 1.075 289 L CA 0.506 55.298 54.840 -0.080 0.000 0.830 289 L CB -0.216 41.812 42.059 -0.051 0.000 0.996 289 L HN 0.665 nan 8.230 nan 0.000 0.467 290 T N -4.296 110.179 114.554 -0.133 0.000 2.916 290 T HA 0.328 4.679 4.350 0.002 0.000 0.292 290 T C 0.680 175.257 174.700 -0.206 0.000 1.064 290 T CA -0.693 61.319 62.100 -0.148 0.000 1.011 290 T CB 2.161 70.944 68.868 -0.142 0.000 1.152 290 T HN -0.102 nan 8.240 nan 0.000 0.510 291 L N 0.533 121.619 121.223 -0.228 0.000 2.093 291 L HA -0.025 4.316 4.340 0.002 0.000 0.208 291 L C 2.705 179.359 176.870 -0.360 0.000 1.085 291 L CA 1.379 56.013 54.840 -0.345 0.000 0.755 291 L CB -0.338 41.476 42.059 -0.409 0.000 0.904 291 L HN 0.798 nan 8.230 nan 0.000 0.435 292 K N -0.604 119.630 120.400 -0.278 0.000 2.103 292 K HA -0.280 4.041 4.320 0.002 0.000 0.207 292 K C 1.975 178.394 176.600 -0.302 0.000 1.048 292 K CA 1.547 57.684 56.287 -0.249 0.000 0.930 292 K CB -0.053 32.339 32.500 -0.181 0.000 0.716 292 K HN 0.232 nan 8.250 nan 0.000 0.444 293 Q N 1.019 120.604 119.800 -0.358 0.000 2.030 293 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 293 Q C 1.885 177.411 176.000 -0.790 0.000 0.986 293 Q CA 1.759 57.214 55.803 -0.579 0.000 0.843 293 Q CB -0.141 28.290 28.738 -0.511 0.000 0.904 293 Q HN 0.078 nan 8.270 nan 0.000 0.420 294 V N 0.704 120.318 119.914 -0.499 0.000 2.343 294 V HA -0.301 3.820 4.120 0.002 0.000 0.247 294 V C 2.327 178.317 176.094 -0.173 0.000 1.051 294 V CA 2.220 64.342 62.300 -0.296 0.000 1.036 294 V CB -0.797 30.942 31.823 -0.139 0.000 0.654 294 V HN 0.458 nan 8.190 nan 0.000 0.451 295 Q N -0.097 119.576 119.800 -0.212 0.000 2.112 295 Q HA -0.297 4.044 4.340 0.002 0.000 0.206 295 Q C 2.373 178.328 176.000 -0.075 0.000 0.987 295 Q CA 2.149 57.884 55.803 -0.114 0.000 0.858 295 Q CB -0.267 28.375 28.738 -0.159 0.000 0.905 295 Q HN 0.771 nan 8.270 nan 0.000 0.420 296 E N 0.030 120.139 120.200 -0.152 0.000 2.110 296 E HA -0.189 4.162 4.350 0.002 0.000 0.193 296 E C 1.563 178.214 176.600 0.086 0.000 0.988 296 E CA 0.779 57.132 56.400 -0.079 0.000 0.804 296 E CB 0.018 29.626 29.700 -0.155 0.000 0.745 296 E HN 0.235 nan 8.360 nan 0.000 0.458 297 F N 0.956 120.871 119.950 -0.059 0.000 2.126 297 F HA -0.136 4.392 4.527 0.002 0.000 0.299 297 F C 2.196 177.979 175.800 -0.028 0.000 1.096 297 F CA 0.883 58.850 58.000 -0.054 0.000 1.255 297 F CB -0.732 38.206 39.000 -0.103 0.000 0.997 297 F HN 0.094 nan 8.300 nan 0.000 0.479 298 L N -1.025 120.300 121.223 0.171 0.000 2.179 298 L HA -0.131 4.210 4.340 0.002 0.000 0.208 298 L C 2.179 179.077 176.870 0.047 0.000 1.096 298 L CA 0.880 55.780 54.840 0.101 0.000 0.779 298 L CB -0.419 41.702 42.059 0.102 0.000 0.922 298 L HN -0.072 nan 8.230 nan 0.000 0.443 299 K N -0.307 120.122 120.400 0.048 0.000 2.137 299 K HA -0.039 4.282 4.320 0.002 0.000 0.202 299 K C 1.346 177.954 176.600 0.013 0.000 1.052 299 K CA 0.979 57.280 56.287 0.023 0.000 0.961 299 K CB -0.058 32.458 32.500 0.026 0.000 0.741 299 K HN 0.070 nan 8.250 nan 0.000 0.452 300 D N -0.731 119.694 120.400 0.043 0.000 2.423 300 D HA 0.115 4.756 4.640 0.002 0.000 0.208 300 D C 0.710 177.030 176.300 0.033 0.000 1.068 300 D CA 0.272 54.300 54.000 0.047 0.000 0.860 300 D CB 0.114 40.965 40.800 0.084 0.000 0.992 300 D HN 0.133 nan 8.370 nan 0.000 0.504 301 G N 0.921 109.743 108.800 0.037 0.000 2.636 301 G HA2 0.216 4.177 3.960 0.002 0.000 0.246 301 G HA3 0.216 4.177 3.960 0.002 0.000 0.246 301 G C 0.429 175.324 174.900 -0.009 0.000 1.216 301 G CA -0.127 44.988 45.100 0.025 0.000 0.854 301 G HN 0.089 nan 8.290 nan 0.000 0.572 302 D N -1.384 119.048 120.400 0.053 0.000 2.527 302 D HA 0.137 4.779 4.640 0.002 0.000 0.224 302 D C -0.385 176.068 176.300 0.256 0.000 1.217 302 D CA -0.182 53.913 54.000 0.158 0.000 0.819 302 D CB 0.680 41.558 40.800 0.130 0.000 1.061 302 D HN 0.211 nan 8.370 nan 0.000 0.515 303 D N -0.405 120.088 120.400 0.155 0.000 2.570 303 D HA 0.212 4.854 4.640 0.002 0.000 0.244 303 D C -0.826 175.537 176.300 0.104 0.000 1.178 303 D CA -0.806 53.265 54.000 0.118 0.000 0.881 303 D CB 2.956 43.781 40.800 0.041 0.000 1.453 303 D HN -0.174 nan 8.370 nan 0.000 0.447 304 V N 1.680 121.650 119.914 0.094 0.000 2.644 304 V HA 0.114 4.235 4.120 0.002 0.000 0.305 304 V C -0.378 175.735 176.094 0.032 0.000 1.053 304 V CA 0.271 62.617 62.300 0.077 0.000 1.186 304 V CB 0.566 32.425 31.823 0.059 0.000 0.895 304 V HN 0.299 nan 8.190 nan 0.000 0.490 305 V N 8.867 128.808 119.914 0.046 0.000 2.385 305 V HA 0.385 4.507 4.120 0.002 0.000 0.269 305 V C 0.233 176.377 176.094 0.083 0.000 1.043 305 V CA -0.188 62.137 62.300 0.041 0.000 0.906 305 V CB 0.942 32.811 31.823 0.076 0.000 0.995 305 V HN 0.676 nan 8.190 nan 0.000 0.467 306 I N 6.398 127.030 120.570 0.105 0.000 2.355 306 I HA 0.438 4.610 4.170 0.002 0.000 0.288 306 I C -0.730 175.569 176.117 0.304 0.000 0.999 306 I CA -0.521 60.863 61.300 0.141 0.000 1.163 306 I CB 1.635 39.600 38.000 -0.058 0.000 1.316 306 I HN 0.387 nan 8.210 nan 0.000 0.454 307 L N 6.546 127.908 121.223 0.231 0.000 2.372 307 L HA 0.669 5.010 4.340 0.002 0.000 0.274 307 L C 0.057 176.902 176.870 -0.043 0.000 0.988 307 L CA -0.085 54.860 54.840 0.175 0.000 0.833 307 L CB 1.614 43.739 42.059 0.111 0.000 1.236 307 L HN 0.568 nan 8.230 nan 0.000 0.410 308 G N 4.480 113.154 108.800 -0.210 0.000 2.339 308 G HA2 0.523 4.484 3.960 0.002 0.000 0.287 308 G HA3 0.523 4.484 3.960 0.002 0.000 0.287 308 G C -1.062 173.602 174.900 -0.394 0.000 1.163 308 G CA -0.312 44.454 45.100 -0.555 0.000 0.872 308 G HN 0.449 nan 8.290 nan 0.000 0.464 309 V N 3.281 122.680 119.914 -0.857 0.000 2.350 309 V HA 0.569 4.690 4.120 0.002 0.000 0.285 309 V C -0.630 174.962 176.094 -0.838 0.000 1.014 309 V CA -0.429 61.536 62.300 -0.558 0.000 0.831 309 V CB 0.143 31.763 31.823 -0.339 0.000 1.000 309 V HN 0.619 nan 8.190 nan 0.000 0.433 310 F N 1.549 121.587 119.950 0.148 0.000 2.640 310 F HA 0.417 4.945 4.527 0.002 0.000 0.324 310 F C 1.280 177.243 175.800 0.271 0.000 1.077 310 F CA -0.834 57.303 58.000 0.230 0.000 0.965 310 F CB 2.116 41.310 39.000 0.323 0.000 1.351 310 F HN 0.289 nan 8.300 nan 0.000 0.487 311 Q N 0.607 120.621 119.800 0.356 0.000 2.245 311 Q HA 0.321 4.662 4.340 0.002 0.000 0.201 311 Q C 0.527 176.509 176.000 -0.030 0.000 0.955 311 Q CA 0.709 56.603 55.803 0.152 0.000 0.870 311 Q CB 0.529 29.322 28.738 0.091 0.000 0.945 311 Q HN 0.838 nan 8.270 nan 0.000 0.461 312 G N -0.975 107.652 108.800 -0.288 0.000 2.320 312 G HA2 0.066 4.027 3.960 0.002 0.000 0.296 312 G HA3 0.066 4.027 3.960 0.002 0.000 0.296 312 G C -0.598 173.561 174.900 -1.235 0.000 1.306 312 G CA -0.466 44.002 45.100 -1.054 0.000 0.836 312 G HN -0.134 nan 8.290 nan 0.000 0.517 313 V N 0.408 119.623 119.914 -1.164 0.000 2.970 313 V HA 0.250 4.371 4.120 0.002 0.000 0.260 313 V C 1.975 178.006 176.094 -0.105 0.000 1.100 313 V CA 2.880 64.808 62.300 -0.620 0.000 1.122 313 V CB -0.216 31.422 31.823 -0.307 0.000 0.721 313 V HN 1.324 nan 8.190 nan 0.000 0.483 314 G N -0.879 107.840 108.800 -0.136 0.000 3.233 314 G HA2 0.028 3.990 3.960 0.002 0.000 0.234 314 G HA3 0.028 3.990 3.960 0.002 0.000 0.234 314 G C 0.271 175.167 174.900 -0.006 0.000 1.137 314 G CA 0.071 45.153 45.100 -0.030 0.000 0.763 314 G HN 0.492 nan 8.290 nan 0.000 0.549 315 D N 1.215 121.614 120.400 -0.003 0.000 2.412 315 D HA 0.117 4.759 4.640 0.002 0.000 0.257 315 D C -1.117 175.191 176.300 0.014 0.000 1.217 315 D CA -1.909 52.110 54.000 0.031 0.000 0.897 315 D CB 1.759 42.618 40.800 0.098 0.000 1.132 315 D HN 0.000 nan 8.370 nan 0.000 0.493 316 P HA -0.102 nan 4.420 nan 0.000 0.217 316 P C 1.248 178.497 177.300 -0.084 0.000 1.148 316 P CA 1.364 64.445 63.100 -0.032 0.000 0.828 316 P CB 0.183 31.878 31.700 -0.009 0.000 0.783 317 G N -1.404 107.350 108.800 -0.077 0.000 2.402 317 G HA2 -0.297 3.664 3.960 0.002 0.000 0.216 317 G HA3 -0.297 3.664 3.960 0.002 0.000 0.216 317 G C 1.555 176.035 174.900 -0.701 0.000 1.162 317 G CA 0.530 45.535 45.100 -0.157 0.000 0.777 317 G HN 0.280 nan 8.290 nan 0.000 0.539 318 Y N 1.045 120.650 120.300 -1.159 0.000 2.207 318 Y HA -0.092 4.459 4.550 0.002 0.000 0.287 318 Y C 2.483 178.132 175.900 -0.418 0.000 1.156 318 Y CA 1.291 58.704 58.100 -1.145 0.000 1.182 318 Y CB -0.078 38.083 38.460 -0.498 0.000 0.979 318 Y HN 0.111 nan 8.280 nan 0.000 0.521 319 L N -0.122 120.851 121.223 -0.417 0.000 2.093 319 L HA -0.208 4.134 4.340 0.002 0.000 0.208 319 L C 2.532 179.214 176.870 -0.314 0.000 1.085 319 L CA 0.850 55.456 54.840 -0.391 0.000 0.755 319 L CB -0.600 41.343 42.059 -0.193 0.000 0.904 319 L HN 0.270 nan 8.230 nan 0.000 0.435 320 Q N -0.636 119.030 119.800 -0.225 0.000 2.084 320 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 320 Q C 2.027 177.954 176.000 -0.121 0.000 0.978 320 Q CA 1.721 57.441 55.803 -0.138 0.000 0.844 320 Q CB -0.507 28.192 28.738 -0.065 0.000 0.898 320 Q HN 0.556 nan 8.270 nan 0.000 0.426 321 Y N 1.491 121.629 120.300 -0.270 0.000 2.145 321 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 321 Y C 2.301 178.036 175.900 -0.273 0.000 1.145 321 Y CA 1.537 59.535 58.100 -0.169 0.000 1.148 321 Y CB 0.172 38.602 38.460 -0.051 0.000 0.981 321 Y HN 0.092 nan 8.280 nan 0.000 0.507 322 Q N 0.223 119.709 119.800 -0.522 0.000 2.124 322 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 322 Q C 1.878 177.602 176.000 -0.460 0.000 0.977 322 Q CA 1.643 57.095 55.803 -0.586 0.000 0.850 322 Q CB -0.511 27.867 28.738 -0.600 0.000 0.901 322 Q HN 0.601 nan 8.270 nan 0.000 0.429 323 D N 0.287 120.479 120.400 -0.347 0.000 2.084 323 D HA -0.121 4.520 4.640 0.002 0.000 0.194 323 D C 1.724 177.865 176.300 -0.266 0.000 0.990 323 D CA 1.506 55.355 54.000 -0.252 0.000 0.826 323 D CB 0.109 40.801 40.800 -0.179 0.000 0.971 323 D HN 0.151 nan 8.370 nan 0.000 0.453 324 A N 0.985 123.640 122.820 -0.275 0.000 1.883 324 A HA -0.096 4.226 4.320 0.002 0.000 0.217 324 A C 2.449 179.743 177.584 -0.483 0.000 1.186 324 A CA 2.854 54.731 52.037 -0.266 0.000 0.624 324 A CB -1.008 17.896 19.000 -0.160 0.000 0.822 324 A HN 0.343 nan 8.150 nan 0.000 0.444 325 A N 0.138 122.436 122.820 -0.870 0.000 1.902 325 A HA -0.226 4.095 4.320 0.002 0.000 0.217 325 A C 1.957 179.063 177.584 -0.798 0.000 1.181 325 A CA 2.171 53.285 52.037 -1.539 0.000 0.623 325 A CB -0.808 17.210 19.000 -1.636 0.000 0.818 325 A HN 0.664 nan 8.150 nan 0.000 0.443 326 N N -0.443 117.968 118.700 -0.482 0.000 2.104 326 N HA -0.137 4.605 4.740 0.002 0.000 0.190 326 N C 1.636 177.041 175.510 -0.174 0.000 1.024 326 N CA 2.429 55.320 53.050 -0.266 0.000 0.853 326 N CB -0.500 37.864 38.487 -0.205 0.000 1.008 326 N HN 0.363 nan 8.380 nan 0.000 0.424 327 T N 0.185 114.637 114.554 -0.170 0.000 2.746 327 T HA -0.031 4.320 4.350 0.002 0.000 0.267 327 T C 1.423 176.113 174.700 -0.017 0.000 1.039 327 T CA 0.970 63.022 62.100 -0.081 0.000 1.142 327 T CB -0.150 68.677 68.868 -0.069 0.000 0.866 327 T HN 0.208 nan 8.240 nan 0.000 0.444 328 L N 1.523 122.743 121.223 -0.006 0.000 2.629 328 L HA 0.223 4.564 4.340 0.002 0.000 0.230 328 L C 2.432 179.494 176.870 0.320 0.000 1.151 328 L CA -0.084 54.892 54.840 0.227 0.000 0.924 328 L CB -0.281 42.061 42.059 0.472 0.000 1.137 328 L HN 0.279 nan 8.230 nan 0.000 0.457 329 R N 0.079 120.658 120.500 0.133 0.000 2.193 329 R HA -0.158 4.183 4.340 0.002 0.000 0.229 329 R C 1.179 177.555 176.300 0.126 0.000 1.110 329 R CA 1.293 57.488 56.100 0.158 0.000 0.988 329 R CB -0.261 30.056 30.300 0.028 0.000 0.871 329 R HN 0.433 nan 8.270 nan 0.000 0.458 330 E N 0.466 120.709 120.200 0.072 0.000 2.299 330 E HA -0.069 4.282 4.350 0.002 0.000 0.193 330 E C 0.695 177.276 176.600 -0.031 0.000 0.998 330 E CA 0.741 57.152 56.400 0.018 0.000 0.851 330 E CB 0.216 29.917 29.700 0.001 0.000 0.795 330 E HN 0.459 nan 8.360 nan 0.000 0.492 331 D N -1.032 119.342 120.400 -0.043 0.000 2.388 331 D HA 0.060 4.701 4.640 0.002 0.000 0.208 331 D C -0.177 175.754 176.300 -0.617 0.000 1.035 331 D CA 0.610 54.422 54.000 -0.314 0.000 0.875 331 D CB 0.525 41.104 40.800 -0.368 0.000 0.984 331 D HN 0.089 nan 8.370 nan 0.000 0.508 332 Y N -0.128 120.191 120.300 0.031 0.000 2.588 332 Y HA 0.339 4.890 4.550 0.002 0.000 0.343 332 Y C 0.213 176.028 175.900 -0.142 0.000 1.065 332 Y CA -1.193 56.821 58.100 -0.143 0.000 1.038 332 Y CB 1.571 39.789 38.460 -0.404 0.000 1.297 332 Y HN -0.524 nan 8.280 nan 0.000 0.467 333 K N 1.841 122.191 120.400 -0.083 0.000 2.156 333 K HA 0.479 4.800 4.320 0.002 0.000 0.271 333 K C -1.600 174.817 176.600 -0.305 0.000 0.995 333 K CA -0.384 55.846 56.287 -0.096 0.000 0.890 333 K CB 1.132 33.579 32.500 -0.087 0.000 1.073 333 K HN 0.473 nan 8.250 nan 0.000 0.454 334 F N 1.703 121.583 119.950 -0.117 0.000 2.508 334 F HA 0.365 4.893 4.527 0.002 0.000 0.325 334 F C 0.841 176.528 175.800 -0.189 0.000 1.090 334 F CA -0.610 57.382 58.000 -0.013 0.000 0.945 334 F CB 1.498 40.492 39.000 -0.010 0.000 1.156 334 F HN 0.378 nan 8.300 nan 0.000 0.463 335 H N 1.120 120.479 119.070 0.483 0.000 2.834 335 H HA 0.493 5.050 4.556 0.002 0.000 0.369 335 H C -0.977 174.639 175.328 0.480 0.000 1.174 335 H CA -0.704 55.568 56.048 0.373 0.000 1.165 335 H CB 2.542 32.458 29.762 0.257 0.000 1.820 335 H HN 0.703 nan 8.280 nan 0.000 0.558 336 H N -1.133 118.150 119.070 0.356 0.000 3.016 336 H HA 0.513 5.071 4.556 0.002 0.000 0.362 336 H C -1.441 173.803 175.328 -0.140 0.000 1.233 336 H CA -0.702 55.436 56.048 0.151 0.000 1.124 336 H CB 2.478 32.427 29.762 0.311 0.000 1.850 336 H HN 0.576 nan 8.280 nan 0.000 0.549 337 T N 0.809 115.243 114.554 -0.200 0.000 2.923 337 T HA 0.464 4.815 4.350 0.002 0.000 0.311 337 T C -0.963 173.503 174.700 -0.389 0.000 1.183 337 T CA -0.579 61.296 62.100 -0.375 0.000 1.020 337 T CB 0.786 69.558 68.868 -0.160 0.000 1.165 337 T HN 0.515 nan 8.240 nan 0.000 0.482 338 F N 1.568 121.556 119.950 0.063 0.000 2.654 338 F HA 0.370 4.898 4.527 0.002 0.000 0.303 338 F C 1.402 177.211 175.800 0.015 0.000 1.099 338 F CA -0.731 57.292 58.000 0.037 0.000 1.270 338 F CB 0.836 39.847 39.000 0.019 0.000 1.024 338 F HN 0.415 nan 8.300 nan 0.000 0.548 339 S N 1.010 116.770 115.700 0.100 0.000 2.474 339 S HA 0.077 4.548 4.470 0.002 0.000 0.276 339 S C 1.486 176.115 174.600 0.048 0.000 1.227 339 S CA -0.055 58.181 58.200 0.061 0.000 1.050 339 S CB 0.601 63.807 63.200 0.010 0.000 0.939 339 S HN 0.430 nan 8.310 nan 0.000 0.490 340 T N 2.003 116.587 114.554 0.050 0.000 2.915 340 T HA -0.124 4.227 4.350 0.002 0.000 0.269 340 T C 1.480 176.200 174.700 0.034 0.000 1.071 340 T CA 1.262 63.385 62.100 0.037 0.000 1.132 340 T CB -0.398 68.490 68.868 0.033 0.000 0.878 340 T HN 0.815 nan 8.240 nan 0.000 0.479 341 E N 1.143 121.360 120.200 0.029 0.000 2.077 341 E HA -0.118 4.233 4.350 0.002 0.000 0.193 341 E C 2.144 178.775 176.600 0.052 0.000 0.989 341 E CA 1.220 57.638 56.400 0.029 0.000 0.800 341 E CB -0.329 29.374 29.700 0.004 0.000 0.746 341 E HN 0.652 nan 8.360 nan 0.000 0.452 342 I N 0.954 121.545 120.570 0.034 0.000 2.353 342 I HA -0.157 4.014 4.170 0.002 0.000 0.248 342 I C 2.660 178.844 176.117 0.112 0.000 1.119 342 I CA 0.721 62.059 61.300 0.063 0.000 1.417 342 I CB -0.376 37.623 38.000 -0.002 0.000 1.078 342 I HN 0.201 nan 8.210 nan 0.000 0.421 343 A N 1.427 124.278 122.820 0.052 0.000 1.883 343 A HA -0.241 4.080 4.320 0.002 0.000 0.217 343 A C 2.317 179.922 177.584 0.034 0.000 1.186 343 A CA 1.756 53.807 52.037 0.025 0.000 0.624 343 A CB -0.490 18.511 19.000 0.000 0.000 0.822 343 A HN 0.316 nan 8.150 nan 0.000 0.444 344 K N -1.406 119.023 120.400 0.049 0.000 2.020 344 K HA -0.187 4.134 4.320 0.002 0.000 0.212 344 K C 1.837 178.474 176.600 0.062 0.000 1.050 344 K CA 1.755 58.068 56.287 0.044 0.000 0.929 344 K CB -0.498 32.030 32.500 0.048 0.000 0.714 344 K HN 0.514 nan 8.250 nan 0.000 0.443 345 F N 1.866 121.799 119.950 -0.029 0.000 2.120 345 F HA -0.202 4.326 4.527 0.002 0.000 0.300 345 F C 1.657 177.438 175.800 -0.031 0.000 1.095 345 F CA 1.440 59.422 58.000 -0.030 0.000 1.249 345 F CB -0.071 38.909 39.000 -0.034 0.000 0.995 345 F HN -0.078 nan 8.300 nan 0.000 0.480 346 L N 0.385 121.581 121.223 -0.045 0.000 2.599 346 L HA -0.018 4.323 4.340 0.002 0.000 0.230 346 L C 0.778 177.555 176.870 -0.155 0.000 1.141 346 L CA 0.464 55.214 54.840 -0.150 0.000 0.877 346 L CB -0.594 41.468 42.059 0.004 0.000 1.009 346 L HN 0.125 nan 8.230 nan 0.000 0.447 347 K N 0.239 120.564 120.400 -0.125 0.000 3.117 347 K HA -0.149 4.172 4.320 0.002 0.000 0.269 347 K C -0.424 176.133 176.600 -0.072 0.000 1.098 347 K CA 0.652 56.880 56.287 -0.098 0.000 0.785 347 K CB -2.076 30.349 32.500 -0.126 0.000 1.242 347 K HN 0.346 nan 8.250 nan 0.000 0.491 348 V N -2.442 117.437 119.914 -0.058 0.000 2.914 348 V HA 0.712 4.833 4.120 0.002 0.000 0.314 348 V C 0.533 176.597 176.094 -0.049 0.000 1.084 348 V CA -0.464 61.801 62.300 -0.058 0.000 0.963 348 V CB 2.145 33.925 31.823 -0.073 0.000 1.025 348 V HN 0.277 nan 8.190 nan 0.000 0.432 349 S N 3.569 119.240 115.700 -0.048 0.000 2.681 349 S HA 0.695 5.167 4.470 0.002 0.000 0.270 349 S C 0.074 174.639 174.600 -0.059 0.000 1.209 349 S CA -0.837 57.340 58.200 -0.038 0.000 0.988 349 S CB 0.686 63.871 63.200 -0.024 0.000 1.006 349 S HN 0.822 nan 8.310 nan 0.000 0.558 350 L N 0.763 121.963 121.223 -0.037 0.000 2.452 350 L HA 0.519 4.860 4.340 0.002 0.000 0.267 350 L C 1.318 178.149 176.870 -0.065 0.000 1.188 350 L CA 0.438 55.247 54.840 -0.051 0.000 0.821 350 L CB 0.050 42.122 42.059 0.023 0.000 1.102 350 L HN 1.183 nan 8.230 nan 0.000 0.470 351 G N 0.876 109.580 108.800 -0.159 0.000 2.288 351 G HA2 -0.146 3.815 3.960 0.002 0.000 0.205 351 G HA3 -0.146 3.815 3.960 0.002 0.000 0.205 351 G C -0.401 174.397 174.900 -0.171 0.000 1.071 351 G CA -0.615 44.460 45.100 -0.042 0.000 0.788 351 G HN 0.404 nan 8.290 nan 0.000 0.491 352 K N -0.259 119.840 120.400 -0.503 0.000 2.477 352 K HA 0.631 4.952 4.320 0.002 0.000 0.255 352 K C -0.699 175.640 176.600 -0.436 0.000 0.952 352 K CA -0.902 55.183 56.287 -0.337 0.000 0.826 352 K CB 2.675 35.037 32.500 -0.229 0.000 1.331 352 K HN 0.219 nan 8.250 nan 0.000 0.437 353 L N 2.351 123.454 121.223 -0.200 0.000 2.296 353 L HA 0.480 4.822 4.340 0.002 0.000 0.286 353 L C -1.158 175.687 176.870 -0.041 0.000 1.023 353 L CA -0.799 53.972 54.840 -0.114 0.000 0.812 353 L CB 1.423 43.506 42.059 0.040 0.000 1.223 353 L HN 0.261 nan 8.230 nan 0.000 0.421 354 V N 6.043 125.957 119.914 0.000 0.000 2.540 354 V HA 0.487 4.608 4.120 0.002 0.000 0.302 354 V C -0.128 176.039 176.094 0.121 0.000 1.035 354 V CA -0.488 61.842 62.300 0.051 0.000 0.873 354 V CB 1.998 33.822 31.823 0.001 0.000 0.992 354 V HN 0.642 nan 8.190 nan 0.000 0.428 358 P HA 0.046 nan 4.420 nan 0.000 0.268 358 P C 0.576 177.841 177.300 -0.059 0.000 1.208 358 P CA 0.184 63.284 63.100 -0.000 0.000 0.777 358 P CB 0.708 32.341 31.700 -0.113 0.000 0.875 359 E N 1.800 121.961 120.200 -0.065 0.000 2.097 359 E HA -0.271 4.080 4.350 0.002 0.000 0.196 359 E C 1.603 178.134 176.600 -0.115 0.000 1.000 359 E CA 1.625 57.995 56.400 -0.049 0.000 0.804 359 E CB -0.173 29.512 29.700 -0.025 0.000 0.740 359 E HN 0.594 nan 8.360 nan 0.000 0.454 360 K N 0.129 120.342 120.400 -0.311 0.000 2.360 360 K HA -0.123 4.198 4.320 0.002 0.000 0.201 360 K C 1.285 177.635 176.600 -0.417 0.000 1.046 360 K CA 1.370 57.383 56.287 -0.455 0.000 0.945 360 K CB -0.172 31.772 32.500 -0.926 0.000 0.750 360 K HN 0.149 nan 8.250 nan 0.000 0.464 361 F N 1.309 121.255 119.950 -0.008 0.000 2.678 361 F HA 0.221 4.749 4.527 0.002 0.000 0.305 361 F C 0.664 176.509 175.800 0.075 0.000 1.090 361 F CA -1.147 56.884 58.000 0.051 0.000 1.272 361 F CB 0.372 39.401 39.000 0.049 0.000 1.060 361 F HN -0.075 nan 8.300 nan 0.000 0.576 362 Q N 0.981 120.887 119.800 0.176 0.000 2.396 362 Q HA 0.420 4.761 4.340 0.002 0.000 0.221 362 Q C 0.178 176.244 176.000 0.111 0.000 1.025 362 Q CA -0.157 55.722 55.803 0.126 0.000 0.946 362 Q CB 1.552 30.328 28.738 0.063 0.000 1.224 362 Q HN 0.271 nan 8.270 nan 0.000 0.539 363 S N -1.402 114.338 115.700 0.066 0.000 2.588 363 S HA 0.278 4.749 4.470 0.002 0.000 0.269 363 S C -0.205 174.335 174.600 -0.099 0.000 1.157 363 S CA -1.004 57.201 58.200 0.010 0.000 0.824 363 S CB 1.155 64.404 63.200 0.082 0.000 1.126 363 S HN 0.603 nan 8.310 nan 0.000 0.464 364 K N -0.090 120.138 120.400 -0.286 0.000 2.360 364 K HA -0.044 4.278 4.320 0.002 0.000 0.201 364 K C 0.503 176.840 176.600 -0.439 0.000 1.046 364 K CA 1.581 57.613 56.287 -0.425 0.000 0.945 364 K CB -0.451 31.664 32.500 -0.641 0.000 0.750 364 K HN 0.669 nan 8.250 nan 0.000 0.464 365 Y N 0.964 121.273 120.300 0.014 0.000 2.457 365 Y HA 0.148 4.699 4.550 0.002 0.000 0.263 365 Y C -0.022 175.890 175.900 0.021 0.000 1.164 365 Y CA -0.457 57.649 58.100 0.011 0.000 1.274 365 Y CB 0.486 38.950 38.460 0.007 0.000 1.097 365 Y HN -0.013 nan 8.280 nan 0.000 0.523 366 E N 1.231 121.500 120.200 0.115 0.000 2.248 366 E HA 0.286 4.637 4.350 0.002 0.000 0.267 366 E C -2.532 174.071 176.600 0.004 0.000 0.877 366 E CA -2.467 53.989 56.400 0.093 0.000 0.759 366 E CB 1.478 31.263 29.700 0.141 0.000 1.182 366 E HN -0.112 nan 8.360 nan 0.000 0.418 367 P HA 0.079 nan 4.420 nan 0.000 0.272 367 P C -0.298 176.928 177.300 -0.123 0.000 1.223 367 P CA -0.312 62.697 63.100 -0.151 0.000 0.784 367 P CB 0.760 32.278 31.700 -0.303 0.000 0.923 374 V N 2.854 122.816 119.914 0.079 0.000 2.482 374 V HA 0.486 4.607 4.120 0.002 0.000 0.295 374 V C 0.008 176.245 176.094 0.238 0.000 1.026 374 V CA -0.564 61.849 62.300 0.187 0.000 0.856 374 V CB 1.645 33.684 31.823 0.361 0.000 1.001 374 V HN 0.520 nan 8.190 nan 0.000 0.424 375 Q N 3.400 123.282 119.800 0.138 0.000 3.022 375 Q HA 0.582 4.923 4.340 0.002 0.000 0.313 375 Q C 1.135 177.169 176.000 0.056 0.000 1.018 375 Q CA -0.269 55.600 55.803 0.111 0.000 0.799 375 Q CB 1.546 30.334 28.738 0.083 0.000 1.498 375 Q HN 0.512 nan 8.270 nan 0.000 0.494 376 G N 0.697 109.518 108.800 0.034 0.000 2.432 376 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 376 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 376 G C 1.417 176.321 174.900 0.006 0.000 1.135 376 G CA 1.297 46.401 45.100 0.007 0.000 0.767 376 G HN 0.672 nan 8.290 nan 0.000 0.550 377 S N -0.117 115.593 115.700 0.017 0.000 2.496 377 S HA 0.049 4.520 4.470 0.002 0.000 0.224 377 S C 1.082 175.692 174.600 0.017 0.000 0.996 377 S CA 0.578 58.786 58.200 0.014 0.000 0.927 377 S CB -0.357 62.853 63.200 0.016 0.000 0.774 377 S HN 0.122 nan 8.310 nan 0.000 0.524 378 T N 3.757 118.327 114.554 0.026 0.000 2.829 378 T HA 0.093 4.445 4.350 0.002 0.000 0.293 378 T C -0.030 174.684 174.700 0.022 0.000 0.970 378 T CA 0.189 62.308 62.100 0.031 0.000 1.168 378 T CB 0.223 69.121 68.868 0.051 0.000 0.911 378 T HN 0.411 nan 8.240 nan 0.000 0.535 379 E N 1.502 121.715 120.200 0.022 0.000 2.384 379 E HA 0.191 4.543 4.350 0.002 0.000 0.266 379 E C 1.195 177.806 176.600 0.018 0.000 1.012 379 E CA -0.368 56.041 56.400 0.015 0.000 0.901 379 E CB 0.725 30.435 29.700 0.018 0.000 0.967 379 E HN 0.739 nan 8.360 nan 0.000 0.435 380 A N 2.997 125.817 122.820 -0.000 0.000 1.933 380 A HA -0.210 4.112 4.320 0.002 0.000 0.218 380 A C 2.198 179.788 177.584 0.010 0.000 1.175 380 A CA 1.907 53.939 52.037 -0.008 0.000 0.628 380 A CB -0.531 18.442 19.000 -0.045 0.000 0.814 380 A HN 0.667 nan 8.150 nan 0.000 0.444 381 S N 0.278 115.986 115.700 0.013 0.000 2.400 381 S HA -0.022 4.449 4.470 0.002 0.000 0.232 381 S C 2.037 176.667 174.600 0.050 0.000 1.025 381 S CA 1.352 59.567 58.200 0.026 0.000 0.993 381 S CB -0.663 62.549 63.200 0.020 0.000 0.808 381 S HN 0.893 nan 8.310 nan 0.000 0.478 382 A N 1.873 124.727 122.820 0.056 0.000 1.930 382 A HA 0.165 4.486 4.320 0.002 0.000 0.217 382 A C 2.207 179.863 177.584 0.121 0.000 1.175 382 A CA 1.222 53.309 52.037 0.083 0.000 0.627 382 A CB -0.739 18.301 19.000 0.067 0.000 0.815 382 A HN 0.575 nan 8.150 nan 0.000 0.443 383 I N -0.341 120.294 120.570 0.109 0.000 2.179 383 I HA -0.276 3.895 4.170 0.002 0.000 0.242 383 I C 2.545 178.769 176.117 0.179 0.000 1.088 383 I CA 1.926 63.321 61.300 0.158 0.000 1.357 383 I CB -0.278 37.816 38.000 0.156 0.000 1.051 383 I HN 0.406 nan 8.210 nan 0.000 0.409 384 K N 1.084 121.551 120.400 0.112 0.000 2.032 384 K HA -0.244 4.077 4.320 0.002 0.000 0.209 384 K C 1.692 178.351 176.600 0.098 0.000 1.048 384 K CA 2.121 58.466 56.287 0.096 0.000 0.927 384 K CB -0.097 32.435 32.500 0.054 0.000 0.712 384 K HN 0.177 nan 8.250 nan 0.000 0.441 385 D N -0.177 120.282 120.400 0.098 0.000 2.104 385 D HA -0.201 4.440 4.640 0.002 0.000 0.194 385 D C 1.714 178.071 176.300 0.095 0.000 0.994 385 D CA 1.219 55.267 54.000 0.081 0.000 0.830 385 D CB -0.426 40.422 40.800 0.080 0.000 0.959 385 D HN 0.324 nan 8.370 nan 0.000 0.452 386 Y N 1.049 121.376 120.300 0.045 0.000 2.181 386 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 386 Y C 2.266 178.207 175.900 0.068 0.000 1.146 386 Y CA 1.086 59.240 58.100 0.091 0.000 1.164 386 Y CB -0.126 38.422 38.460 0.147 0.000 0.982 386 Y HN -0.194 nan 8.280 nan 0.000 0.515 387 V N -1.090 118.930 119.914 0.177 0.000 2.295 387 V HA -0.329 3.793 4.120 0.002 0.000 0.246 387 V C 2.253 178.227 176.094 -0.200 0.000 1.049 387 V CA 1.815 64.096 62.300 -0.032 0.000 1.024 387 V CB -0.858 30.927 31.823 -0.064 0.000 0.648 387 V HN 0.316 nan 8.190 nan 0.000 0.447 388 V N 0.001 119.843 119.914 -0.121 0.000 2.295 388 V HA -0.313 3.808 4.120 0.002 0.000 0.246 388 V C 2.418 178.431 176.094 -0.135 0.000 1.049 388 V CA 2.451 64.712 62.300 -0.066 0.000 1.024 388 V CB -0.728 31.110 31.823 0.026 0.000 0.648 388 V HN 0.584 nan 8.190 nan 0.000 0.447 389 K N -0.166 120.100 120.400 -0.223 0.000 2.044 389 K HA -0.241 4.081 4.320 0.002 0.000 0.210 389 K C 1.754 178.014 176.600 -0.566 0.000 1.049 389 K CA 2.282 58.317 56.287 -0.420 0.000 0.927 389 K CB -0.216 31.933 32.500 -0.585 0.000 0.713 389 K HN 0.654 nan 8.250 nan 0.000 0.443 390 H N -1.546 117.309 119.070 -0.359 0.000 2.520 390 H HA 0.281 4.838 4.556 0.002 0.000 0.284 390 H C 0.998 176.180 175.328 -0.243 0.000 1.037 390 H CA 0.221 56.014 56.048 -0.425 0.000 1.168 390 H CB 0.897 30.221 29.762 -0.729 0.000 1.497 390 H HN 0.317 nan 8.280 nan 0.000 0.547 391 A N 0.431 123.192 122.820 -0.098 0.000 2.119 391 A HA 0.106 4.427 4.320 0.002 0.000 0.216 391 A C 0.687 178.263 177.584 -0.013 0.000 1.152 391 A CA 0.319 52.334 52.037 -0.038 0.000 0.708 391 A CB 0.096 19.101 19.000 0.007 0.000 0.805 391 A HN 0.247 nan 8.150 nan 0.000 0.460 392 L N 1.436 122.629 121.223 -0.049 0.000 2.309 392 L HA 0.351 4.692 4.340 0.002 0.000 0.282 392 L C -2.117 174.759 176.870 0.010 0.000 1.036 392 L CA -2.242 52.561 54.840 -0.061 0.000 0.806 392 L CB 1.618 43.609 42.059 -0.112 0.000 1.220 392 L HN 0.109 nan 8.230 nan 0.000 0.429 393 P HA 0.065 nan 4.420 nan 0.000 0.274 393 P C 0.881 178.252 177.300 0.118 0.000 1.256 393 P CA -0.524 62.631 63.100 0.092 0.000 0.795 393 P CB 1.272 33.027 31.700 0.091 0.000 1.038 394 L N 0.358 121.669 121.223 0.146 0.000 2.013 394 L HA -0.094 4.247 4.340 0.002 0.000 0.212 394 L C 0.386 177.356 176.870 0.167 0.000 1.073 394 L CA 1.784 56.712 54.840 0.146 0.000 0.753 394 L CB -0.019 42.124 42.059 0.140 0.000 0.890 394 L HN 0.089 nan 8.230 nan 0.000 0.432 395 V N -0.198 119.819 119.914 0.172 0.000 2.439 395 V HA 0.435 4.556 4.120 0.002 0.000 0.277 395 V C 0.441 176.615 176.094 0.133 0.000 1.008 395 V CA -0.416 61.998 62.300 0.190 0.000 0.846 395 V CB 0.878 32.827 31.823 0.211 0.000 1.031 395 V HN 0.269 nan 8.190 nan 0.000 0.441 396 G N 1.462 110.289 108.800 0.044 0.000 2.568 396 G HA2 0.427 4.389 3.960 0.002 0.000 0.293 396 G HA3 0.427 4.389 3.960 0.002 0.000 0.293 396 G C -0.737 174.112 174.900 -0.085 0.000 1.347 396 G CA -0.526 44.405 45.100 -0.281 0.000 1.039 396 G HN 0.751 nan 8.290 nan 0.000 0.523 397 H N -0.116 118.786 119.070 -0.280 0.000 2.638 397 H HA 0.401 4.958 4.556 0.002 0.000 0.303 397 H C 0.061 175.381 175.328 -0.013 0.000 1.034 397 H CA -0.773 55.282 56.048 0.011 0.000 1.225 397 H CB 0.656 30.616 29.762 0.330 0.000 1.394 397 H HN 0.380 nan 8.280 nan 0.000 0.477 398 R N 5.260 125.701 120.500 -0.097 0.000 2.267 398 R HA 0.211 4.552 4.340 0.002 0.000 0.319 398 R C -1.015 175.287 176.300 0.003 0.000 1.067 398 R CA -0.289 55.637 56.100 -0.290 0.000 0.936 398 R CB 0.427 30.282 30.300 -0.743 0.000 1.006 398 R HN 0.625 nan 8.270 nan 0.000 0.452 399 K N 2.081 122.501 120.400 0.032 0.000 2.375 399 K HA 0.156 4.477 4.320 0.002 0.000 0.249 399 K C 1.072 177.724 176.600 0.087 0.000 0.942 399 K CA -0.491 55.797 56.287 0.002 0.000 0.806 399 K CB 2.163 34.549 32.500 -0.189 0.000 1.227 399 K HN 0.748 nan 8.250 nan 0.000 0.430 400 T N -2.316 112.173 114.554 -0.109 0.000 2.822 400 T HA -0.217 4.134 4.350 0.002 0.000 0.270 400 T C 1.759 176.431 174.700 -0.047 0.000 1.064 400 T CA 2.011 64.024 62.100 -0.145 0.000 1.131 400 T CB -0.303 68.370 68.868 -0.325 0.000 0.858 400 T HN 0.581 nan 8.240 nan 0.000 0.483 401 S N 2.522 118.194 115.700 -0.048 0.000 2.489 401 S HA -0.050 4.421 4.470 0.002 0.000 0.228 401 S C 1.623 176.217 174.600 -0.010 0.000 0.995 401 S CA 0.721 58.903 58.200 -0.029 0.000 0.934 401 S CB -0.510 62.669 63.200 -0.034 0.000 0.771 401 S HN 0.803 nan 8.310 nan 0.000 0.522 402 N N 0.918 119.630 118.700 0.020 0.000 2.143 402 N HA 0.035 4.776 4.740 0.002 0.000 0.222 402 N C 0.461 176.030 175.510 0.098 0.000 1.264 402 N CA 0.593 53.663 53.050 0.033 0.000 0.897 402 N CB -0.197 38.309 38.487 0.031 0.000 1.092 402 N HN 0.404 nan 8.380 nan 0.000 0.516 403 D N 0.669 121.152 120.400 0.138 0.000 2.149 403 D HA 0.031 4.672 4.640 0.002 0.000 0.201 403 D C 1.712 178.088 176.300 0.128 0.000 0.972 403 D CA 1.281 55.404 54.000 0.205 0.000 0.835 403 D CB -0.494 40.443 40.800 0.228 0.000 0.966 403 D HN 0.261 nan 8.370 nan 0.000 0.476 404 A N 0.584 123.443 122.820 0.065 0.000 1.898 404 A HA -0.121 4.200 4.320 0.002 0.000 0.216 404 A C 2.198 179.774 177.584 -0.012 0.000 1.181 404 A CA 1.499 53.552 52.037 0.027 0.000 0.620 404 A CB -0.499 18.508 19.000 0.012 0.000 0.819 404 A HN 0.178 nan 8.150 nan 0.000 0.442 405 K N -1.587 118.786 120.400 -0.044 0.000 2.243 405 K HA 0.055 4.376 4.320 0.002 0.000 0.201 405 K C 2.047 178.547 176.600 -0.166 0.000 1.051 405 K CA 0.499 56.717 56.287 -0.114 0.000 0.970 405 K CB 0.111 32.517 32.500 -0.157 0.000 0.755 405 K HN 0.172 nan 8.250 nan 0.000 0.465 406 R N -1.024 119.382 120.500 -0.157 0.000 2.191 406 R HA 0.099 4.440 4.340 0.002 0.000 0.196 406 R C 0.367 176.366 176.300 -0.502 0.000 0.991 406 R CA 0.762 56.654 56.100 -0.348 0.000 1.075 406 R CB 0.283 30.336 30.300 -0.412 0.000 1.040 406 R HN 0.134 nan 8.270 nan 0.000 0.526 407 Y N 0.259 120.541 120.300 -0.030 0.000 2.631 407 Y HA 0.275 4.827 4.550 0.002 0.000 0.361 407 Y C 1.360 177.246 175.900 -0.023 0.000 0.941 407 Y CA -0.159 57.924 58.100 -0.029 0.000 1.327 407 Y CB 1.165 39.601 38.460 -0.040 0.000 1.299 407 Y HN -0.122 nan 8.280 nan 0.000 0.578 408 S N -0.030 115.697 115.700 0.046 0.000 2.470 408 S HA 0.013 4.484 4.470 0.002 0.000 0.222 408 S C 0.978 175.600 174.600 0.036 0.000 1.024 408 S CA 0.028 58.249 58.200 0.035 0.000 0.931 408 S CB 0.103 63.308 63.200 0.007 0.000 0.791 408 S HN 0.394 nan 8.310 nan 0.000 0.513 409 K N 1.755 122.174 120.400 0.031 0.000 2.382 409 K HA 0.109 4.430 4.320 0.002 0.000 0.275 409 K C -0.299 176.332 176.600 0.051 0.000 1.009 409 K CA 0.177 56.487 56.287 0.038 0.000 0.970 409 K CB 0.388 32.907 32.500 0.032 0.000 0.934 409 K HN 0.060 nan 8.250 nan 0.000 0.479 410 R N 3.394 123.925 120.500 0.051 0.000 2.795 410 R HA 0.397 4.739 4.340 0.002 0.000 0.275 410 R C -2.618 173.736 176.300 0.090 0.000 0.981 410 R CA -2.281 53.845 56.100 0.043 0.000 0.917 410 R CB 1.220 31.541 30.300 0.036 0.000 1.202 410 R HN 0.555 nan 8.270 nan 0.000 0.469 411 P HA 0.158 nan 4.420 nan 0.000 0.271 411 P C -0.838 176.368 177.300 -0.156 0.000 1.218 411 P CA -0.477 62.568 63.100 -0.092 0.000 0.780 411 P CB 0.513 32.036 31.700 -0.295 0.000 0.901 412 L N 3.737 124.810 121.223 -0.250 0.000 2.349 412 L HA 0.431 4.772 4.340 0.002 0.000 0.278 412 L C -1.223 175.406 176.870 -0.402 0.000 0.996 412 L CA -0.603 54.097 54.840 -0.234 0.000 0.825 412 L CB 1.805 43.797 42.059 -0.111 0.000 1.243 412 L HN 0.027 nan 8.230 nan 0.000 0.412 413 V N 6.021 125.618 119.914 -0.528 0.000 2.383 413 V HA 0.478 4.599 4.120 0.002 0.000 0.275 413 V C -0.180 175.710 176.094 -0.340 0.000 1.036 413 V CA -0.528 61.433 62.300 -0.565 0.000 0.889 413 V CB 1.396 32.593 31.823 -1.042 0.000 0.985 413 V HN 0.556 nan 8.190 nan 0.000 0.459 414 V N 5.870 125.612 119.914 -0.288 0.000 2.459 414 V HA 0.470 4.591 4.120 0.002 0.000 0.295 414 V C -0.138 175.701 176.094 -0.425 0.000 1.029 414 V CA -0.630 61.403 62.300 -0.445 0.000 0.874 414 V CB 1.954 33.347 31.823 -0.717 0.000 0.985 414 V HN 0.579 nan 8.190 nan 0.000 0.438 415 V N 5.494 125.189 119.914 -0.364 0.000 2.357 415 V HA 0.445 4.566 4.120 0.002 0.000 0.284 415 V C -0.945 174.965 176.094 -0.307 0.000 1.018 415 V CA -0.671 61.500 62.300 -0.215 0.000 0.841 415 V CB 1.122 32.960 31.823 0.025 0.000 0.991 415 V HN 0.742 nan 8.190 nan 0.000 0.437 416 Y N 6.347 126.581 120.300 -0.110 0.000 2.330 416 Y HA 0.716 5.268 4.550 0.002 0.000 0.336 416 Y C 0.096 175.956 175.900 -0.067 0.000 1.036 416 Y CA -0.407 57.619 58.100 -0.123 0.000 1.125 416 Y CB 1.221 39.608 38.460 -0.123 0.000 1.194 416 Y HN 0.760 nan 8.280 nan 0.000 0.469 417 Y N -1.582 118.659 120.300 -0.098 0.000 2.955 417 Y HA 0.453 5.004 4.550 0.002 0.000 0.330 417 Y C -0.984 174.846 175.900 -0.118 0.000 1.480 417 Y CA -1.822 56.160 58.100 -0.198 0.000 1.096 417 Y CB 0.659 38.870 38.460 -0.415 0.000 1.828 417 Y HN 0.300 nan 8.280 nan 0.000 0.428 418 S N 1.334 117.064 115.700 0.049 0.000 2.416 418 S HA 0.509 4.980 4.470 0.002 0.000 0.302 418 S C -1.046 173.462 174.600 -0.153 0.000 1.120 418 S CA -0.424 57.746 58.200 -0.050 0.000 1.067 418 S CB -0.786 62.416 63.200 0.004 0.000 1.057 418 S HN 0.562 nan 8.310 nan 0.000 0.518 419 V N 5.922 125.628 119.914 -0.347 0.000 2.364 419 V HA 0.473 4.594 4.120 0.002 0.000 0.272 419 V C -0.204 175.686 176.094 -0.340 0.000 1.036 419 V CA -0.536 61.454 62.300 -0.517 0.000 0.880 419 V CB 1.387 32.778 31.823 -0.719 0.000 0.991 419 V HN 0.838 nan 8.190 nan 0.000 0.460 420 D N 3.850 124.022 120.400 -0.380 0.000 2.470 420 D HA 0.296 4.937 4.640 0.002 0.000 0.233 420 D C -0.258 175.924 176.300 -0.196 0.000 1.372 420 D CA -0.438 53.460 54.000 -0.171 0.000 0.994 420 D CB 1.206 41.955 40.800 -0.086 0.000 1.377 420 D HN 0.308 nan 8.370 nan 0.000 0.586 421 F N 1.259 121.273 119.950 0.108 0.000 2.732 421 F HA 0.091 4.619 4.527 0.002 0.000 0.303 421 F C 1.675 177.549 175.800 0.123 0.000 1.110 421 F CA -0.361 57.698 58.000 0.099 0.000 1.355 421 F CB 0.241 39.275 39.000 0.057 0.000 1.081 421 F HN 0.185 nan 8.300 nan 0.000 0.565 422 S N -0.554 115.314 115.700 0.280 0.000 2.589 422 S HA -0.055 4.416 4.470 0.002 0.000 0.265 422 S C 1.187 175.945 174.600 0.264 0.000 1.342 422 S CA -0.649 57.717 58.200 0.277 0.000 1.005 422 S CB 0.304 63.675 63.200 0.285 0.000 0.909 422 S HN 0.342 nan 8.310 nan 0.000 0.555 423 F N 1.305 121.321 119.950 0.110 0.000 2.087 423 F HA -0.209 4.319 4.527 0.002 0.000 0.299 423 F C 1.790 177.586 175.800 -0.007 0.000 1.100 423 F CA 2.339 60.371 58.000 0.054 0.000 1.226 423 F CB -0.303 38.717 39.000 0.035 0.000 0.983 423 F HN 0.603 nan 8.300 nan 0.000 0.479 424 D N -1.583 118.821 120.400 0.007 0.000 2.312 424 D HA -0.127 4.514 4.640 0.002 0.000 0.211 424 D C 1.147 177.030 176.300 -0.695 0.000 0.964 424 D CA 1.266 55.047 54.000 -0.365 0.000 0.877 424 D CB -0.152 40.432 40.800 -0.360 0.000 0.924 424 D HN 0.445 nan 8.370 nan 0.000 0.515 425 Y N -0.489 119.791 120.300 -0.034 0.000 2.471 425 Y HA 0.168 4.719 4.550 0.002 0.000 0.249 425 Y C 1.977 177.849 175.900 -0.046 0.000 1.116 425 Y CA -0.414 57.668 58.100 -0.031 0.000 1.240 425 Y CB 0.338 38.794 38.460 -0.006 0.000 1.251 425 Y HN -0.113 nan 8.280 nan 0.000 0.527 426 R N -0.851 119.672 120.500 0.037 0.000 2.148 426 R HA -0.054 4.287 4.340 0.002 0.000 0.223 426 R C 1.259 177.575 176.300 0.027 0.000 1.088 426 R CA 1.699 57.823 56.100 0.041 0.000 0.985 426 R CB -1.038 29.333 30.300 0.118 0.000 0.880 426 R HN 0.008 nan 8.270 nan 0.000 0.451 427 T N 1.615 116.145 114.554 -0.041 0.000 2.674 427 T HA -0.107 4.245 4.350 0.002 0.000 0.265 427 T C 2.118 176.836 174.700 0.029 0.000 1.039 427 T CA 1.806 63.889 62.100 -0.029 0.000 1.150 427 T CB -0.312 68.493 68.868 -0.105 0.000 0.864 427 T HN 0.507 nan 8.240 nan 0.000 0.427 428 A N 1.124 123.961 122.820 0.028 0.000 1.933 428 A HA -0.124 4.197 4.320 0.002 0.000 0.218 428 A C 2.554 180.287 177.584 0.247 0.000 1.175 428 A CA 2.078 54.169 52.037 0.090 0.000 0.628 428 A CB -1.232 17.841 19.000 0.122 0.000 0.814 428 A HN 0.479 nan 8.150 nan 0.000 0.444 429 T N -0.110 114.573 114.554 0.216 0.000 2.746 429 T HA -0.138 4.213 4.350 0.002 0.000 0.267 429 T C 2.059 176.921 174.700 0.270 0.000 1.039 429 T CA 1.548 63.807 62.100 0.265 0.000 1.142 429 T CB -0.205 68.565 68.868 -0.163 0.000 0.866 429 T HN 0.443 nan 8.240 nan 0.000 0.444 430 Q N -0.012 119.899 119.800 0.184 0.000 2.172 430 Q HA 0.060 4.401 4.340 0.002 0.000 0.200 430 Q C 2.001 178.077 176.000 0.127 0.000 0.964 430 Q CA 0.732 56.650 55.803 0.193 0.000 0.855 430 Q CB -0.580 28.254 28.738 0.160 0.000 0.918 430 Q HN 0.599 nan 8.270 nan 0.000 0.444 431 F N -0.121 119.783 119.950 -0.076 0.000 2.065 431 F HA -0.282 4.246 4.527 0.002 0.000 0.298 431 F C 1.697 177.323 175.800 -0.289 0.000 1.112 431 F CA 1.823 59.663 58.000 -0.266 0.000 1.212 431 F CB -0.355 38.357 39.000 -0.480 0.000 0.975 431 F HN 0.055 nan 8.300 nan 0.000 0.476 432 W N 0.261 121.523 121.300 -0.063 0.000 2.409 432 W HA -0.015 4.646 4.660 0.002 0.000 0.299 432 W C 2.765 179.203 176.519 -0.136 0.000 1.203 432 W CA 1.019 58.184 57.345 -0.301 0.000 1.298 432 W CB -0.563 28.395 29.460 -0.837 0.000 1.127 432 W HN -0.132 nan 8.180 nan 0.000 0.528 433 R N 1.019 121.683 120.500 0.274 0.000 2.117 433 R HA -0.209 4.132 4.340 0.002 0.000 0.243 433 R C 1.572 177.979 176.300 0.179 0.000 1.143 433 R CA 2.024 58.302 56.100 0.297 0.000 0.968 433 R CB -0.673 29.846 30.300 0.365 0.000 0.863 433 R HN 0.347 nan 8.270 nan 0.000 0.444 434 N N -0.117 118.621 118.700 0.064 0.000 2.166 434 N HA -0.162 4.579 4.740 0.002 0.000 0.186 434 N C 1.505 177.013 175.510 -0.004 0.000 1.019 434 N CA 1.246 54.300 53.050 0.007 0.000 0.856 434 N CB 0.043 38.472 38.487 -0.096 0.000 0.993 434 N HN 0.246 nan 8.380 nan 0.000 0.426 435 K N 0.475 120.852 120.400 -0.038 0.000 2.097 435 K HA -0.054 4.267 4.320 0.002 0.000 0.205 435 K C 1.955 178.639 176.600 0.141 0.000 1.050 435 K CA 0.827 57.134 56.287 0.034 0.000 0.938 435 K CB 0.025 32.605 32.500 0.132 0.000 0.718 435 K HN 0.044 nan 8.250 nan 0.000 0.442 436 V N 1.809 121.855 119.914 0.220 0.000 2.358 436 V HA -0.215 3.906 4.120 0.002 0.000 0.246 436 V C 2.220 178.358 176.094 0.073 0.000 1.047 436 V CA 1.457 63.895 62.300 0.229 0.000 1.035 436 V CB -0.454 31.549 31.823 0.301 0.000 0.658 436 V HN 0.251 nan 8.190 nan 0.000 0.452 437 L N -0.201 121.077 121.223 0.092 0.000 2.083 437 L HA -0.158 4.184 4.340 0.002 0.000 0.209 437 L C 2.791 179.669 176.870 0.015 0.000 1.083 437 L CA 1.333 56.215 54.840 0.071 0.000 0.752 437 L CB -0.607 41.561 42.059 0.181 0.000 0.899 437 L HN 0.331 nan 8.230 nan 0.000 0.433 438 E N -0.316 119.913 120.200 0.049 0.000 2.171 438 E HA -0.194 4.157 4.350 0.002 0.000 0.197 438 E C 2.231 178.785 176.600 -0.078 0.000 0.997 438 E CA 1.333 57.729 56.400 -0.008 0.000 0.810 438 E CB -0.226 29.489 29.700 0.026 0.000 0.738 438 E HN 0.380 nan 8.360 nan 0.000 0.467 439 V N 0.989 120.864 119.914 -0.064 0.000 2.426 439 V HA -0.045 4.076 4.120 0.002 0.000 0.242 439 V C 2.422 178.368 176.094 -0.246 0.000 1.036 439 V CA 1.196 63.491 62.300 -0.008 0.000 1.044 439 V CB -0.780 31.123 31.823 0.132 0.000 0.688 439 V HN 0.198 nan 8.190 nan 0.000 0.462 440 A N 1.778 124.132 122.820 -0.776 0.000 1.927 440 A HA -0.324 3.997 4.320 0.002 0.000 0.220 440 A C 2.200 179.520 177.584 -0.439 0.000 1.185 440 A CA 2.652 53.941 52.037 -1.246 0.000 0.639 440 A CB -0.593 17.884 19.000 -0.872 0.000 0.820 440 A HN 0.767 nan 8.150 nan 0.000 0.451 441 K N -1.235 118.975 120.400 -0.317 0.000 2.362 441 K HA -0.093 4.228 4.320 0.002 0.000 0.200 441 K C 0.516 176.964 176.600 -0.253 0.000 1.046 441 K CA 1.550 57.665 56.287 -0.286 0.000 0.952 441 K CB -0.132 32.038 32.500 -0.550 0.000 0.753 441 K HN 0.259 nan 8.250 nan 0.000 0.466 442 D N -0.111 120.143 120.400 -0.244 0.000 2.354 442 D HA 0.057 4.699 4.640 0.002 0.000 0.209 442 D C -0.488 175.457 176.300 -0.590 0.000 1.015 442 D CA 0.509 54.275 54.000 -0.390 0.000 0.867 442 D CB 0.236 40.777 40.800 -0.431 0.000 0.933 442 D HN 0.220 nan 8.370 nan 0.000 0.520 443 F N 0.729 120.656 119.950 -0.039 0.000 2.542 443 F HA 0.255 4.783 4.527 0.002 0.000 0.323 443 F C -1.598 174.222 175.800 0.034 0.000 1.411 443 F CA -1.692 56.324 58.000 0.027 0.000 1.124 443 F CB 1.560 40.747 39.000 0.312 0.000 1.331 443 F HN -0.179 nan 8.300 nan 0.000 0.560 444 P HA -0.203 nan 4.420 nan 0.000 0.225 444 P C 1.107 178.432 177.300 0.042 0.000 1.148 444 P CA 1.283 64.417 63.100 0.057 0.000 0.779 444 P CB 0.225 31.920 31.700 -0.008 0.000 0.780 445 E N -0.804 119.349 120.200 -0.078 0.000 2.418 445 E HA -0.119 4.233 4.350 0.002 0.000 0.197 445 E C -0.178 176.382 176.600 -0.068 0.000 1.026 445 E CA 0.593 56.899 56.400 -0.157 0.000 0.862 445 E CB -0.474 29.031 29.700 -0.325 0.000 0.799 445 E HN 0.261 nan 8.360 nan 0.000 0.518 446 Y N 0.791 121.225 120.300 0.223 0.000 2.509 446 Y HA 0.396 4.947 4.550 0.002 0.000 0.341 446 Y C 0.387 176.391 175.900 0.173 0.000 1.038 446 Y CA -1.695 56.465 58.100 0.101 0.000 1.089 446 Y CB 1.531 39.935 38.460 -0.093 0.000 1.241 446 Y HN -0.304 nan 8.280 nan 0.000 0.468 447 T N 3.332 118.025 114.554 0.231 0.000 2.845 447 T HA 0.539 4.890 4.350 0.002 0.000 0.288 447 T C -0.963 173.826 174.700 0.148 0.000 0.980 447 T CA -0.240 62.009 62.100 0.248 0.000 1.071 447 T CB -0.034 68.952 68.868 0.196 0.000 0.941 447 T HN 0.212 nan 8.240 nan 0.000 0.487 448 F N 1.328 121.354 119.950 0.128 0.000 2.532 448 F HA 0.739 5.267 4.527 0.002 0.000 0.321 448 F C 0.306 176.124 175.800 0.030 0.000 1.089 448 F CA -0.936 57.103 58.000 0.065 0.000 0.926 448 F CB 1.780 40.841 39.000 0.101 0.000 1.168 448 F HN 0.696 nan 8.300 nan 0.000 0.459 449 A N 2.798 125.649 122.820 0.052 0.000 2.572 449 A HA 0.820 5.142 4.320 0.002 0.000 0.295 449 A C -1.078 176.434 177.584 -0.119 0.000 1.072 449 A CA -0.747 51.214 52.037 -0.127 0.000 0.691 449 A CB 1.345 19.960 19.000 -0.643 0.000 1.291 449 A HN 0.798 nan 8.150 nan 0.000 0.404 450 I N -0.932 119.605 120.570 -0.054 0.000 2.566 450 I HA 0.896 5.067 4.170 0.002 0.000 0.303 450 I C 0.007 176.012 176.117 -0.187 0.000 0.983 450 I CA -0.722 60.520 61.300 -0.097 0.000 1.235 450 I CB 1.937 39.951 38.000 0.024 0.000 1.386 450 I HN 0.880 nan 8.210 nan 0.000 0.494 451 A N 3.327 125.961 122.820 -0.309 0.000 2.486 451 A HA 0.451 4.773 4.320 0.002 0.000 0.300 451 A C -1.352 176.191 177.584 -0.067 0.000 1.048 451 A CA -0.580 51.369 52.037 -0.146 0.000 0.696 451 A CB 1.443 20.161 19.000 -0.470 0.000 1.278 451 A HN 0.852 nan 8.150 nan 0.000 0.405 452 D N 1.112 121.609 120.400 0.161 0.000 2.390 452 D HA 0.220 4.861 4.640 0.002 0.000 0.249 452 D C 1.391 177.801 176.300 0.183 0.000 1.144 452 D CA 0.407 54.446 54.000 0.066 0.000 0.880 452 D CB 0.877 41.739 40.800 0.104 0.000 1.182 452 D HN 0.599 nan 8.370 nan 0.000 0.451 453 E N 2.677 122.929 120.200 0.086 0.000 2.204 453 E HA -0.200 4.152 4.350 0.002 0.000 0.194 453 E C 0.994 177.625 176.600 0.052 0.000 0.989 453 E CA 0.843 57.301 56.400 0.097 0.000 0.824 453 E CB -0.010 29.701 29.700 0.018 0.000 0.756 453 E HN 0.605 nan 8.360 nan 0.000 0.477 454 E N 0.959 121.173 120.200 0.024 0.000 2.051 454 E HA -0.164 4.187 4.350 0.002 0.000 0.189 454 E C 1.773 178.359 176.600 -0.022 0.000 0.979 454 E CA 1.043 57.437 56.400 -0.009 0.000 0.803 454 E CB -0.092 29.593 29.700 -0.024 0.000 0.761 454 E HN 0.197 nan 8.360 nan 0.000 0.451 455 D N 0.150 120.539 120.400 -0.019 0.000 2.149 455 D HA -0.201 4.440 4.640 0.002 0.000 0.194 455 D C 0.570 176.697 176.300 -0.289 0.000 1.001 455 D CA 1.293 55.209 54.000 -0.140 0.000 0.849 455 D CB -0.062 40.680 40.800 -0.096 0.000 0.939 455 D HN 0.191 nan 8.370 nan 0.000 0.449 456 Y N -0.648 119.669 120.300 0.029 0.000 2.756 456 Y HA 0.509 5.060 4.550 0.002 0.000 0.300 456 Y C 1.643 177.505 175.900 -0.064 0.000 1.113 456 Y CA -0.077 58.035 58.100 0.021 0.000 1.291 456 Y CB 0.147 38.696 38.460 0.148 0.000 1.175 456 Y HN -0.024 nan 8.280 nan 0.000 0.534 457 A N -0.029 122.799 122.820 0.014 0.000 1.884 457 A HA -0.325 3.996 4.320 0.002 0.000 0.219 457 A C 2.421 179.977 177.584 -0.047 0.000 1.197 457 A CA 2.799 54.816 52.037 -0.034 0.000 0.637 457 A CB -1.018 17.957 19.000 -0.042 0.000 0.827 457 A HN 0.448 nan 8.150 nan 0.000 0.450 458 T N -1.638 112.899 114.554 -0.029 0.000 2.942 458 T HA -0.099 4.253 4.350 0.002 0.000 0.265 458 T C 1.802 176.488 174.700 -0.024 0.000 1.062 458 T CA 1.567 63.649 62.100 -0.030 0.000 1.139 458 T CB -0.276 68.576 68.868 -0.027 0.000 0.883 458 T HN 0.636 nan 8.240 nan 0.000 0.468 459 E N -0.041 120.171 120.200 0.020 0.000 2.085 459 E HA -0.108 4.243 4.350 0.002 0.000 0.194 459 E C 2.144 178.668 176.600 -0.126 0.000 0.994 459 E CA 1.422 57.829 56.400 0.011 0.000 0.801 459 E CB -0.141 29.656 29.700 0.161 0.000 0.743 459 E HN 0.424 nan 8.360 nan 0.000 0.453 460 V N 1.308 121.089 119.914 -0.222 0.000 2.358 460 V HA -0.239 3.882 4.120 0.002 0.000 0.246 460 V C 2.482 178.456 176.094 -0.199 0.000 1.047 460 V CA 2.055 64.147 62.300 -0.347 0.000 1.035 460 V CB -0.528 31.064 31.823 -0.385 0.000 0.658 460 V HN 0.281 nan 8.190 nan 0.000 0.452 461 K N 0.178 120.500 120.400 -0.130 0.000 2.002 461 K HA -0.242 4.079 4.320 0.002 0.000 0.209 461 K C 1.817 178.368 176.600 -0.082 0.000 1.048 461 K CA 2.095 58.327 56.287 -0.092 0.000 0.930 461 K CB -0.270 32.190 32.500 -0.067 0.000 0.714 461 K HN 0.411 nan 8.250 nan 0.000 0.438 462 D N 0.795 121.150 120.400 -0.075 0.000 2.218 462 D HA -0.132 4.510 4.640 0.002 0.000 0.204 462 D C 1.680 177.938 176.300 -0.070 0.000 0.976 462 D CA 0.853 54.816 54.000 -0.062 0.000 0.853 462 D CB -0.009 40.762 40.800 -0.048 0.000 0.939 462 D HN 0.285 nan 8.370 nan 0.000 0.481 463 L N -0.521 120.646 121.223 -0.093 0.000 2.552 463 L HA 0.127 4.468 4.340 0.002 0.000 0.227 463 L C 1.415 178.240 176.870 -0.075 0.000 1.146 463 L CA 0.367 55.154 54.840 -0.087 0.000 0.858 463 L CB -0.234 41.754 42.059 -0.118 0.000 0.969 463 L HN 0.094 nan 8.230 nan 0.000 0.451 464 G N 0.312 109.067 108.800 -0.076 0.000 2.176 464 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 464 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 464 G C 0.551 175.407 174.900 -0.072 0.000 1.024 464 G CA 0.266 45.328 45.100 -0.062 0.000 0.755 464 G HN 0.369 nan 8.290 nan 0.000 0.507 465 L N -0.137 121.025 121.223 -0.103 0.000 2.766 465 L HA 0.271 4.612 4.340 0.002 0.000 0.242 465 L C 2.432 179.235 176.870 -0.111 0.000 1.136 465 L CA 0.759 55.530 54.840 -0.114 0.000 0.933 465 L CB 0.454 42.419 42.059 -0.158 0.000 1.241 465 L HN 0.279 nan 8.230 nan 0.000 0.522 466 S N 0.629 116.268 115.700 -0.102 0.000 2.402 466 S HA -0.144 4.327 4.470 0.002 0.000 0.229 466 S C 2.010 176.571 174.600 -0.065 0.000 1.021 466 S CA 1.526 59.673 58.200 -0.088 0.000 0.974 466 S CB 0.066 63.220 63.200 -0.078 0.000 0.800 466 S HN 0.565 nan 8.310 nan 0.000 0.484 467 E N 2.116 122.283 120.200 -0.056 0.000 2.106 467 E HA -0.046 4.305 4.350 0.002 0.000 0.192 467 E C 0.977 177.553 176.600 -0.040 0.000 0.984 467 E CA 0.861 57.235 56.400 -0.042 0.000 0.806 467 E CB -1.407 28.272 29.700 -0.034 0.000 0.750 467 E HN 0.508 nan 8.360 nan 0.000 0.458 468 S N 0.198 115.869 115.700 -0.047 0.000 2.561 468 S HA 0.158 4.629 4.470 0.002 0.000 0.294 468 S C 1.116 175.694 174.600 -0.037 0.000 1.294 468 S CA 0.038 58.213 58.200 -0.041 0.000 1.055 468 S CB 0.897 64.067 63.200 -0.051 0.000 0.819 468 S HN 0.341 nan 8.310 nan 0.000 0.503 469 G N 1.917 110.702 108.800 -0.025 0.000 3.262 469 G HA2 0.464 4.425 3.960 0.002 0.000 0.228 469 G HA3 0.464 4.425 3.960 0.002 0.000 0.228 469 G C 0.444 175.333 174.900 -0.017 0.000 1.197 469 G CA -0.172 44.917 45.100 -0.018 0.000 0.819 469 G HN 1.088 nan 8.290 nan 0.000 0.531 470 G N -0.488 108.293 108.800 -0.031 0.000 2.416 470 G HA2 0.433 4.394 3.960 0.002 0.000 0.329 470 G HA3 0.433 4.394 3.960 0.002 0.000 0.329 470 G C -0.118 174.729 174.900 -0.088 0.000 1.173 470 G CA -0.419 44.657 45.100 -0.040 0.000 0.929 470 G HN -0.019 nan 8.290 nan 0.000 0.475 471 D N -0.313 120.016 120.400 -0.119 0.000 2.312 471 D HA 0.019 4.661 4.640 0.002 0.000 0.211 471 D C 0.865 176.966 176.300 -0.332 0.000 0.964 471 D CA 0.969 54.859 54.000 -0.184 0.000 0.877 471 D CB 0.414 41.117 40.800 -0.161 0.000 0.924 471 D HN 0.136 nan 8.370 nan 0.000 0.515 472 V N 0.935 120.595 119.914 -0.424 0.000 2.686 472 V HA 0.390 4.511 4.120 0.002 0.000 0.306 472 V C -0.271 175.577 176.094 -0.411 0.000 1.065 472 V CA -1.006 60.918 62.300 -0.627 0.000 0.894 472 V CB 2.350 33.384 31.823 -1.314 0.000 1.004 472 V HN -0.050 nan 8.190 nan 0.000 0.424 473 N N 1.711 120.242 118.700 -0.282 0.000 2.455 473 N HA 0.886 5.628 4.740 0.002 0.000 0.278 473 N C -0.933 174.588 175.510 0.019 0.000 1.291 473 N CA -0.406 52.588 53.050 -0.093 0.000 0.780 473 N CB 2.798 41.250 38.487 -0.058 0.000 1.520 473 N HN 0.872 nan 8.380 nan 0.000 0.486 474 A N -0.041 122.807 122.820 0.046 0.000 2.515 474 A HA 0.881 5.202 4.320 0.002 0.000 0.298 474 A C -1.439 176.194 177.584 0.081 0.000 1.059 474 A CA -0.503 51.593 52.037 0.099 0.000 0.698 474 A CB 1.622 20.724 19.000 0.169 0.000 1.289 474 A HN 0.710 nan 8.150 nan 0.000 0.404 475 A N 1.042 124.026 122.820 0.273 0.000 2.527 475 A HA 0.867 5.188 4.320 0.002 0.000 0.293 475 A C -1.153 176.573 177.584 0.236 0.000 1.117 475 A CA -0.478 51.771 52.037 0.353 0.000 0.723 475 A CB 1.018 20.193 19.000 0.291 0.000 1.313 475 A HN 0.826 nan 8.150 nan 0.000 0.411 476 I N 1.322 121.977 120.570 0.141 0.000 2.436 476 I HA 0.332 4.503 4.170 0.002 0.000 0.289 476 I C -0.932 175.123 176.117 -0.105 0.000 1.010 476 I CA -0.416 60.735 61.300 -0.248 0.000 1.098 476 I CB 1.699 39.200 38.000 -0.832 0.000 1.266 476 I HN 0.452 nan 8.210 nan 0.000 0.434 477 L N 5.416 126.533 121.223 -0.177 0.000 2.264 477 L HA 0.402 4.743 4.340 0.002 0.000 0.289 477 L C -0.317 176.504 176.870 -0.081 0.000 1.044 477 L CA -0.758 54.029 54.840 -0.088 0.000 0.807 477 L CB 0.891 42.903 42.059 -0.078 0.000 1.192 477 L HN 0.593 nan 8.230 nan 0.000 0.425 478 D N 1.250 121.694 120.400 0.074 0.000 2.478 478 D HA 0.073 4.714 4.640 0.002 0.000 0.263 478 D C 0.571 176.936 176.300 0.108 0.000 1.153 478 D CA -0.649 53.450 54.000 0.164 0.000 1.038 478 D CB 1.113 42.190 40.800 0.462 0.000 1.120 478 D HN 0.473 nan 8.370 nan 0.000 0.564 479 E N -0.975 119.301 120.200 0.127 0.000 2.338 479 E HA -0.058 4.293 4.350 0.002 0.000 0.197 479 E C 1.255 177.896 176.600 0.068 0.000 1.007 479 E CA 0.726 57.178 56.400 0.086 0.000 0.849 479 E CB 0.136 29.892 29.700 0.092 0.000 0.774 479 E HN 0.383 nan 8.360 nan 0.000 0.506 480 S N -1.555 114.193 115.700 0.080 0.000 2.524 480 S HA 0.171 4.643 4.470 0.002 0.000 0.216 480 S C 1.287 175.905 174.600 0.030 0.000 0.987 480 S CA 0.464 58.697 58.200 0.055 0.000 0.909 480 S CB 1.131 64.370 63.200 0.064 0.000 0.781 480 S HN 0.458 nan 8.310 nan 0.000 0.521 481 G N 1.557 110.372 108.800 0.024 0.000 2.184 481 G HA2 -0.180 3.781 3.960 0.002 0.000 0.206 481 G HA3 -0.180 3.781 3.960 0.002 0.000 0.206 481 G C -0.129 174.743 174.900 -0.047 0.000 0.995 481 G CA -0.531 44.565 45.100 -0.007 0.000 0.651 481 G HN 0.402 nan 8.290 nan 0.000 0.511 482 K N 0.258 120.621 120.400 -0.062 0.000 2.098 482 K HA 0.646 4.967 4.320 0.002 0.000 0.257 482 K C -0.107 176.294 176.600 -0.332 0.000 0.999 482 K CA -0.192 55.963 56.287 -0.219 0.000 0.924 482 K CB 1.124 33.474 32.500 -0.250 0.000 1.028 482 K HN 0.141 nan 8.250 nan 0.000 0.466 483 K N 1.236 121.312 120.400 -0.539 0.000 2.422 483 K HA 0.458 4.779 4.320 0.002 0.000 0.251 483 K C -1.301 174.906 176.600 -0.655 0.000 0.933 483 K CA -0.577 55.463 56.287 -0.413 0.000 0.798 483 K CB 1.299 33.692 32.500 -0.179 0.000 1.238 483 K HN 0.303 nan 8.250 nan 0.000 0.428 484 F N 1.158 121.137 119.950 0.049 0.000 2.518 484 F HA 0.603 5.131 4.527 0.002 0.000 0.323 484 F C 0.214 176.167 175.800 0.255 0.000 1.129 484 F CA -0.856 57.226 58.000 0.136 0.000 0.920 484 F CB 1.885 40.958 39.000 0.121 0.000 1.160 484 F HN 0.546 nan 8.300 nan 0.000 0.440 488 P HA 0.081 nan 4.420 nan 0.000 0.260 488 P C -0.973 176.325 177.300 -0.004 0.000 1.172 488 P CA 0.442 63.524 63.100 -0.030 0.000 0.760 488 P CB 0.522 32.204 31.700 -0.030 0.000 0.773 489 E N 1.613 121.827 120.200 0.023 0.000 2.430 489 E HA 0.150 4.501 4.350 0.002 0.000 0.279 489 E C -0.994 175.652 176.600 0.077 0.000 1.003 489 E CA -0.746 55.675 56.400 0.034 0.000 0.801 489 E CB 1.511 31.220 29.700 0.015 0.000 1.313 489 E HN 0.334 nan 8.360 nan 0.000 0.459 490 E N 1.582 121.830 120.200 0.080 0.000 2.493 490 E HA -0.019 4.332 4.350 0.002 0.000 0.255 490 E C -0.758 175.944 176.600 0.169 0.000 0.999 490 E CA 0.322 56.801 56.400 0.131 0.000 0.934 490 E CB 0.233 30.003 29.700 0.117 0.000 0.940 490 E HN 0.205 nan 8.360 nan 0.000 0.473 491 F N 4.921 124.926 119.950 0.091 0.000 2.467 491 F HA 0.098 4.626 4.527 0.002 0.000 0.362 491 F C 0.167 176.105 175.800 0.230 0.000 1.090 491 F CA 0.003 58.066 58.000 0.105 0.000 1.202 491 F CB 0.376 39.367 39.000 -0.014 0.000 1.113 491 F HN 0.447 nan 8.300 nan 0.000 0.541 492 D N 1.814 122.022 120.400 -0.319 0.000 2.626 492 D HA 0.225 4.866 4.640 0.002 0.000 0.278 492 D C 0.201 176.265 176.300 -0.392 0.000 1.211 492 D CA -0.703 53.190 54.000 -0.178 0.000 0.903 492 D CB 1.010 41.791 40.800 -0.030 0.000 1.408 492 D HN 0.259 nan 8.370 nan 0.000 0.454 493 S N -0.468 115.128 115.700 -0.173 0.000 2.370 493 S HA -0.164 4.307 4.470 0.002 0.000 0.226 493 S C 1.044 175.592 174.600 -0.087 0.000 1.033 493 S CA 1.579 59.712 58.200 -0.111 0.000 1.011 493 S CB -0.478 62.702 63.200 -0.034 0.000 0.852 493 S HN 0.531 nan 8.310 nan 0.000 0.457 494 D N 1.662 122.021 120.400 -0.069 0.000 2.106 494 D HA -0.095 4.546 4.640 0.002 0.000 0.191 494 D C 2.185 178.462 176.300 -0.039 0.000 0.997 494 D CA 1.449 55.432 54.000 -0.029 0.000 0.834 494 D CB -0.555 40.234 40.800 -0.019 0.000 0.956 494 D HN 0.407 nan 8.370 nan 0.000 0.448 495 A N 0.665 123.418 122.820 -0.112 0.000 1.877 495 A HA -0.142 4.179 4.320 0.002 0.000 0.216 495 A C 2.207 179.741 177.584 -0.084 0.000 1.186 495 A CA 1.126 53.098 52.037 -0.109 0.000 0.620 495 A CB -0.796 18.096 19.000 -0.179 0.000 0.822 495 A HN 0.241 nan 8.150 nan 0.000 0.443 496 L N -0.238 120.859 121.223 -0.210 0.000 2.046 496 L HA -0.128 4.213 4.340 0.002 0.000 0.208 496 L C 2.453 179.395 176.870 0.121 0.000 1.077 496 L CA 2.180 57.014 54.840 -0.009 0.000 0.747 496 L CB -0.556 41.480 42.059 -0.037 0.000 0.896 496 L HN 0.406 nan 8.230 nan 0.000 0.432 497 R N -0.377 120.177 120.500 0.090 0.000 2.096 497 R HA -0.174 4.167 4.340 0.002 0.000 0.235 497 R C 2.097 178.472 176.300 0.125 0.000 1.127 497 R CA 1.823 58.014 56.100 0.153 0.000 0.968 497 R CB -0.143 30.273 30.300 0.195 0.000 0.861 497 R HN 0.585 nan 8.270 nan 0.000 0.440 498 E N -0.645 119.620 120.200 0.110 0.000 2.072 498 E HA -0.210 4.141 4.350 0.002 0.000 0.191 498 E C 1.749 178.430 176.600 0.134 0.000 0.985 498 E CA 1.286 57.752 56.400 0.109 0.000 0.801 498 E CB -0.250 29.502 29.700 0.087 0.000 0.750 498 E HN 0.344 nan 8.360 nan 0.000 0.452 499 F N 1.946 121.886 119.950 -0.015 0.000 2.102 499 F HA -0.146 4.382 4.527 0.002 0.000 0.298 499 F C 1.224 176.989 175.800 -0.058 0.000 1.105 499 F CA 0.533 58.519 58.000 -0.024 0.000 1.239 499 F CB 0.054 39.045 39.000 -0.015 0.000 0.991 499 F HN -0.249 nan 8.300 nan 0.000 0.474 503 F N 2.044 121.756 119.950 -0.397 0.000 2.069 503 F HA -0.102 4.426 4.527 0.002 0.000 0.298 503 F C 2.069 177.645 175.800 -0.374 0.000 1.113 503 F CA 2.748 60.411 58.000 -0.562 0.000 1.214 503 F CB -0.030 38.486 39.000 -0.806 0.000 0.978 503 F HN 0.233 nan 8.300 nan 0.000 0.474 504 K N 0.594 120.814 120.400 -0.300 0.000 2.063 504 K HA -0.211 4.110 4.320 0.002 0.000 0.208 504 K C 1.822 178.282 176.600 -0.233 0.000 1.048 504 K CA 1.774 57.946 56.287 -0.192 0.000 0.928 504 K CB -0.199 32.398 32.500 0.163 0.000 0.713 504 K HN 0.277 nan 8.250 nan 0.000 0.442 505 K N -0.686 119.612 120.400 -0.169 0.000 2.487 505 K HA 0.032 4.353 4.320 0.002 0.000 0.192 505 K C 0.473 176.970 176.600 -0.172 0.000 1.027 505 K CA 0.530 56.743 56.287 -0.124 0.000 1.054 505 K CB 0.353 32.817 32.500 -0.059 0.000 0.824 505 K HN 0.499 nan 8.250 nan 0.000 0.510 506 G N 2.204 110.827 108.800 -0.295 0.000 2.221 506 G HA2 -0.301 3.661 3.960 0.002 0.000 0.265 506 G HA3 -0.301 3.661 3.960 0.002 0.000 0.265 506 G C 0.376 175.170 174.900 -0.177 0.000 1.041 506 G CA 0.433 45.364 45.100 -0.282 0.000 0.807 506 G HN 0.335 nan 8.290 nan 0.000 0.502 507 K N -0.963 119.342 120.400 -0.158 0.000 2.358 507 K HA 0.405 4.727 4.320 0.002 0.000 0.197 507 K C 1.051 177.629 176.600 -0.037 0.000 1.025 507 K CA 0.004 56.247 56.287 -0.072 0.000 1.104 507 K CB 0.352 32.827 32.500 -0.043 0.000 0.855 507 K HN 0.450 nan 8.250 nan 0.000 0.531 508 L N 0.971 122.145 121.223 -0.082 0.000 2.352 508 L HA 0.403 4.744 4.340 0.002 0.000 0.269 508 L C -0.076 176.895 176.870 0.168 0.000 1.034 508 L CA -1.124 53.732 54.840 0.027 0.000 0.806 508 L CB 1.059 43.080 42.059 -0.063 0.000 1.244 508 L HN -0.172 nan 8.230 nan 0.000 0.447 509 K N 1.981 122.562 120.400 0.302 0.000 2.259 509 K HA 0.541 4.862 4.320 0.002 0.000 0.252 509 K C -2.442 174.373 176.600 0.360 0.000 0.936 509 K CA -2.007 54.467 56.287 0.310 0.000 0.810 509 K CB 1.837 34.431 32.500 0.156 0.000 1.143 509 K HN 0.240 nan 8.250 nan 0.000 0.427 510 P HA 0.217 nan 4.420 nan 0.000 0.276 510 P C -0.230 176.977 177.300 -0.154 0.000 1.244 510 P CA -0.573 62.335 63.100 -0.319 0.000 0.801 510 P CB 0.635 32.035 31.700 -0.500 0.000 1.006 511 V N 2.097 121.892 119.914 -0.199 0.000 2.924 511 V HA 0.200 4.322 4.120 0.002 0.000 0.305 511 V C 1.015 177.046 176.094 -0.106 0.000 1.073 511 V CA 0.150 62.386 62.300 -0.107 0.000 1.098 511 V CB -0.087 31.681 31.823 -0.091 0.000 1.000 511 V HN 0.380 nan 8.190 nan 0.000 0.484 512 I N 0.000 120.530 120.570 -0.067 0.000 2.984 512 I HA 0.000 4.171 4.170 0.002 0.000 0.288 512 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 512 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 512 I HN 0.000 nan 8.210 nan 0.000 0.494