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 3o5x_1_A DATA FIRST_RESID 262 DATA SEQUENCE LYSRKEGQRQ ENKNKNRYKN ILPFDHTRVV LHDGDPNEPV SDYINANIIM DATA SEQUENCE PXXXXXXXXX XXKKSYIATQ GCLQNTVNDF WRMVFQENSR VIVMTTKEVE DATA SEQUENCE RGKSKCVKYW PDEYALKEYG VMRVRNVKES AAHDYTLREL KLSKVGQGNT DATA SEQUENCE ERTVWQYHFR TWPDHGVPSD PGGVLDFLEE VHHKQESIMD AGPVVVHCSA DATA SEQUENCE GIGRTGTFIV IDILIDIIRE KGVDCDIDVP KTIQMVRSQR SGMVQTEAQY DATA SEQUENCE RFIYMAVQHY IETLQR 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 262 L HA 0.000 nan 4.340 nan 0.000 0.249 262 L C 0.000 176.710 176.870 -0.267 0.000 1.165 262 L CA 0.000 54.638 54.840 -0.336 0.000 0.813 262 L CB 0.000 41.725 42.059 -0.556 0.000 0.961 263 Y N 2.189 122.331 120.300 -0.264 0.000 2.575 263 Y HA 0.520 5.038 4.550 -0.053 0.000 0.326 263 Y C 0.695 176.607 175.900 0.020 0.000 0.979 263 Y CA -1.707 56.170 58.100 -0.372 0.000 1.286 263 Y CB 1.138 38.984 38.460 -1.023 0.000 1.093 263 Y HN -0.001 nan 8.280 nan 0.000 0.501 264 S N 2.793 118.649 115.700 0.260 0.000 2.652 264 S HA 0.707 5.144 4.470 -0.055 0.000 0.270 264 S C 0.214 175.029 174.600 0.357 0.000 1.243 264 S CA -0.962 57.396 58.200 0.263 0.000 0.999 264 S CB 1.643 64.938 63.200 0.157 0.000 0.973 264 S HN 0.676 nan 8.310 nan 0.000 0.544 265 R N 0.314 120.964 120.500 0.249 0.000 2.648 265 R HA 0.245 4.552 4.340 -0.055 0.000 0.341 265 R C 0.481 176.847 176.300 0.110 0.000 1.154 265 R CA -0.357 55.859 56.100 0.195 0.000 1.228 265 R CB 0.305 30.693 30.300 0.146 0.000 1.311 265 R HN 0.624 nan 8.270 nan 0.000 0.659 266 K N 0.902 121.361 120.400 0.098 0.000 2.025 266 K HA -0.102 4.185 4.320 -0.055 0.000 0.207 266 K C 1.287 177.886 176.600 -0.001 0.000 1.049 266 K CA 1.037 57.351 56.287 0.046 0.000 0.933 266 K CB 0.311 32.840 32.500 0.048 0.000 0.714 266 K HN 0.139 nan 8.250 nan 0.000 0.438 267 E N 0.506 120.715 120.200 0.016 0.000 2.049 267 E HA -0.172 4.145 4.350 -0.055 0.000 0.198 267 E C 2.202 178.629 176.600 -0.288 0.000 1.007 267 E CA 1.610 57.972 56.400 -0.064 0.000 0.809 267 E CB -0.706 29.037 29.700 0.070 0.000 0.749 267 E HN 0.484 nan 8.360 nan 0.000 0.450 268 G N 0.711 109.402 108.800 -0.183 0.000 2.498 268 G HA2 -0.263 3.665 3.960 -0.055 0.000 0.219 268 G HA3 -0.263 3.665 3.960 -0.055 0.000 0.219 268 G C 1.364 176.135 174.900 -0.216 0.000 1.119 268 G CA 0.461 45.377 45.100 -0.306 0.000 0.766 268 G HN 0.281 nan 8.290 nan 0.000 0.552 269 Q N -0.437 119.285 119.800 -0.129 0.000 2.408 269 Q HA 0.140 4.448 4.340 -0.055 0.000 0.205 269 Q C 0.777 176.718 176.000 -0.097 0.000 0.919 269 Q CA -0.335 55.420 55.803 -0.080 0.000 0.932 269 Q CB 0.408 29.130 28.738 -0.027 0.000 1.058 269 Q HN 0.373 nan 8.270 nan 0.000 0.517 270 R N 1.286 121.703 120.500 -0.139 0.000 2.640 270 R HA -0.055 4.252 4.340 -0.055 0.000 0.270 270 R C 1.212 177.444 176.300 -0.112 0.000 1.024 270 R CA -0.095 55.936 56.100 -0.114 0.000 1.085 270 R CB 0.344 30.566 30.300 -0.130 0.000 0.963 270 R HN 0.101 nan 8.270 nan 0.000 0.426 271 Q N 2.304 122.061 119.800 -0.072 0.000 2.135 271 Q HA -0.215 4.092 4.340 -0.055 0.000 0.204 271 Q C 1.012 176.975 176.000 -0.062 0.000 0.981 271 Q CA 1.957 57.726 55.803 -0.057 0.000 0.856 271 Q CB 0.151 28.868 28.738 -0.036 0.000 0.902 271 Q HN 0.546 nan 8.270 nan 0.000 0.425 272 E N 0.097 120.257 120.200 -0.067 0.000 2.204 272 E HA -0.092 4.225 4.350 -0.055 0.000 0.195 272 E C 1.130 177.685 176.600 -0.074 0.000 0.990 272 E CA 0.924 57.290 56.400 -0.056 0.000 0.821 272 E CB -0.009 29.665 29.700 -0.045 0.000 0.750 272 E HN 0.323 nan 8.360 nan 0.000 0.477 273 N N 0.077 118.689 118.700 -0.146 0.000 2.270 273 N HA 0.030 4.737 4.740 -0.055 0.000 0.198 273 N C 0.811 176.246 175.510 -0.125 0.000 1.117 273 N CA 0.055 52.988 53.050 -0.196 0.000 0.845 273 N CB 0.414 38.533 38.487 -0.613 0.000 0.980 273 N HN 0.009 nan 8.380 nan 0.000 0.486 274 K N 1.702 122.050 120.400 -0.088 0.000 2.044 274 K HA -0.134 4.153 4.320 -0.055 0.000 0.210 274 K C 1.100 177.686 176.600 -0.024 0.000 1.049 274 K CA 1.359 57.615 56.287 -0.051 0.000 0.927 274 K CB -0.550 31.926 32.500 -0.039 0.000 0.713 274 K HN 0.445 nan 8.250 nan 0.000 0.443 275 N N 0.820 119.510 118.700 -0.017 0.000 2.461 275 N HA -0.047 4.660 4.740 -0.055 0.000 0.188 275 N C 0.684 176.197 175.510 0.005 0.000 1.134 275 N CA 0.484 53.527 53.050 -0.012 0.000 0.878 275 N CB 0.009 38.489 38.487 -0.012 0.000 0.972 275 N HN 0.176 nan 8.380 nan 0.000 0.456 276 K N -0.336 120.090 120.400 0.043 0.000 2.374 276 K HA 0.155 4.442 4.320 -0.055 0.000 0.196 276 K C -0.409 176.254 176.600 0.105 0.000 1.023 276 K CA -0.075 56.272 56.287 0.100 0.000 1.103 276 K CB 0.138 32.781 32.500 0.237 0.000 0.848 276 K HN 0.213 nan 8.250 nan 0.000 0.528 277 N N 1.029 119.763 118.700 0.056 0.000 2.342 277 N HA 0.116 4.823 4.740 -0.055 0.000 0.293 277 N C 0.196 175.657 175.510 -0.081 0.000 1.026 277 N CA -0.242 52.825 53.050 0.028 0.000 0.857 277 N CB 1.994 40.521 38.487 0.066 0.000 1.256 277 N HN -0.002 nan 8.380 nan 0.000 0.484 278 R N 1.732 122.126 120.500 -0.177 0.000 2.090 278 R HA -0.020 4.287 4.340 -0.055 0.000 0.228 278 R C -0.389 175.546 176.300 -0.608 0.000 1.110 278 R CA 1.380 57.215 56.100 -0.441 0.000 0.973 278 R CB 0.177 30.105 30.300 -0.620 0.000 0.869 278 R HN 0.507 nan 8.270 nan 0.000 0.440 279 Y N 0.864 121.161 120.300 -0.005 0.000 2.332 279 Y HA 0.201 4.718 4.550 -0.056 0.000 0.326 279 Y C 0.431 176.330 175.900 -0.001 0.000 0.978 279 Y CA -1.193 56.904 58.100 -0.004 0.000 1.205 279 Y CB 1.776 40.231 38.460 -0.009 0.000 1.131 279 Y HN -0.016 nan 8.280 nan 0.000 0.462 280 K N 0.454 120.920 120.400 0.110 0.000 2.293 280 K HA -0.252 4.035 4.320 -0.055 0.000 0.204 280 K C 0.592 177.232 176.600 0.068 0.000 1.045 280 K CA 2.147 58.473 56.287 0.066 0.000 0.933 280 K CB -0.007 32.518 32.500 0.041 0.000 0.736 280 K HN 0.650 nan 8.250 nan 0.000 0.463 281 N N 1.121 119.874 118.700 0.088 0.000 2.373 281 N HA 0.011 4.719 4.740 -0.055 0.000 0.181 281 N C 0.299 175.833 175.510 0.041 0.000 1.082 281 N CA 0.174 53.257 53.050 0.054 0.000 0.885 281 N CB 0.127 38.638 38.487 0.040 0.000 0.977 281 N HN 0.254 nan 8.380 nan 0.000 0.462 282 I N 1.974 122.587 120.570 0.072 0.000 2.337 282 I HA 0.328 4.465 4.170 -0.055 0.000 0.285 282 I C -0.553 175.582 176.117 0.031 0.000 1.041 282 I CA -0.471 60.850 61.300 0.035 0.000 1.199 282 I CB 0.829 38.869 38.000 0.068 0.000 1.370 282 I HN -0.153 nan 8.210 nan 0.000 0.470 283 L N 7.598 128.808 121.223 -0.022 0.000 2.333 283 L HA 0.682 4.989 4.340 -0.055 0.000 0.263 283 L C -2.545 174.259 176.870 -0.109 0.000 1.014 283 L CA -2.017 52.822 54.840 -0.001 0.000 0.820 283 L CB 2.419 44.501 42.059 0.038 0.000 1.352 283 L HN 0.281 nan 8.230 nan 0.000 0.421 284 P HA 0.232 nan 4.420 nan 0.000 0.284 284 P C -0.983 176.289 177.300 -0.048 0.000 1.253 284 P CA -0.411 62.614 63.100 -0.125 0.000 0.800 284 P CB 0.725 32.383 31.700 -0.069 0.000 0.961 285 F N 1.656 121.613 119.950 0.011 0.000 2.529 285 F HA 0.007 4.500 4.527 -0.057 0.000 0.365 285 F C 1.877 177.708 175.800 0.052 0.000 1.102 285 F CA 0.499 58.536 58.000 0.062 0.000 1.271 285 F CB -0.298 38.717 39.000 0.025 0.000 1.120 285 F HN 0.304 nan 8.300 nan 0.000 0.579 286 D N 0.860 121.474 120.400 0.357 0.000 2.117 286 D HA -0.209 4.399 4.640 -0.055 0.000 0.197 286 D C 2.193 178.607 176.300 0.189 0.000 0.987 286 D CA 1.734 55.871 54.000 0.229 0.000 0.829 286 D CB -0.435 40.488 40.800 0.205 0.000 0.961 286 D HN 0.664 nan 8.370 nan 0.000 0.460 287 H N 0.312 119.429 119.070 0.079 0.000 2.491 287 H HA -0.002 4.522 4.556 -0.053 0.000 0.290 287 H C 1.391 176.725 175.328 0.010 0.000 1.050 287 H CA 1.761 57.825 56.048 0.028 0.000 1.309 287 H CB -0.491 29.266 29.762 -0.009 0.000 1.392 287 H HN 0.229 nan 8.280 nan 0.000 0.554 288 T N -1.731 112.550 114.554 -0.456 0.000 3.003 288 T HA 0.130 4.447 4.350 -0.055 0.000 0.261 288 T C 1.056 175.662 174.700 -0.156 0.000 1.003 288 T CA -0.524 61.369 62.100 -0.345 0.000 0.917 288 T CB 0.285 68.875 68.868 -0.463 0.000 1.084 288 T HN 0.480 nan 8.240 nan 0.000 0.522 289 R N 1.489 121.936 120.500 -0.088 0.000 2.698 289 R HA 0.343 4.650 4.340 -0.055 0.000 0.266 289 R C -0.753 175.493 176.300 -0.089 0.000 1.026 289 R CA -0.471 55.585 56.100 -0.073 0.000 1.102 289 R CB 0.127 30.420 30.300 -0.011 0.000 0.978 289 R HN 0.040 nan 8.270 nan 0.000 0.436 290 V N 4.113 123.948 119.914 -0.131 0.000 2.427 290 V HA 0.104 4.191 4.120 -0.055 0.000 0.268 290 V C 0.127 176.126 176.094 -0.158 0.000 1.046 290 V CA -0.516 61.701 62.300 -0.137 0.000 0.970 290 V CB 1.173 32.900 31.823 -0.161 0.000 1.001 290 V HN 0.533 nan 8.190 nan 0.000 0.476 291 V N 7.168 126.988 119.914 -0.156 0.000 2.406 291 V HA 0.335 4.422 4.120 -0.055 0.000 0.272 291 V C 0.168 176.012 176.094 -0.417 0.000 1.043 291 V CA -0.447 61.722 62.300 -0.218 0.000 0.915 291 V CB 1.227 32.948 31.823 -0.169 0.000 0.988 291 V HN 0.615 nan 8.190 nan 0.000 0.466 292 L N 6.081 127.114 121.223 -0.316 0.000 2.290 292 L HA 0.493 4.800 4.340 -0.055 0.000 0.284 292 L C 0.345 177.021 176.870 -0.325 0.000 1.078 292 L CA -0.375 54.295 54.840 -0.282 0.000 0.815 292 L CB 0.314 42.300 42.059 -0.122 0.000 1.162 292 L HN 0.655 nan 8.230 nan 0.000 0.435 293 H N 2.058 121.148 119.070 0.033 0.000 2.585 293 H HA 0.183 4.706 4.556 -0.056 0.000 0.338 293 H C -0.243 175.114 175.328 0.049 0.000 1.295 293 H CA -0.761 55.310 56.048 0.039 0.000 1.356 293 H CB 0.970 30.753 29.762 0.036 0.000 1.736 293 H HN 0.585 nan 8.280 nan 0.000 0.629 294 D N 0.316 120.829 120.400 0.189 0.000 2.704 294 D HA -0.128 4.479 4.640 -0.055 0.000 0.232 294 D C 0.624 176.974 176.300 0.083 0.000 1.183 294 D CA 1.034 55.105 54.000 0.118 0.000 0.647 294 D CB -1.055 39.819 40.800 0.122 0.000 1.013 294 D HN 0.732 nan 8.370 nan 0.000 0.415 295 G N -0.103 108.738 108.800 0.069 0.000 2.557 295 G HA2 0.295 4.223 3.960 -0.055 0.000 0.302 295 G HA3 0.295 4.223 3.960 -0.055 0.000 0.302 295 G C -0.252 174.674 174.900 0.043 0.000 1.311 295 G CA -0.449 44.682 45.100 0.052 0.000 1.030 295 G HN 0.114 nan 8.290 nan 0.000 0.509 296 D N 0.565 120.987 120.400 0.037 0.000 2.412 296 D HA 0.056 4.663 4.640 -0.055 0.000 0.257 296 D C -0.785 175.532 176.300 0.029 0.000 1.217 296 D CA -1.431 52.586 54.000 0.030 0.000 0.897 296 D CB 1.576 42.392 40.800 0.028 0.000 1.132 296 D HN 0.017 nan 8.370 nan 0.000 0.493 297 P HA -0.108 nan 4.420 nan 0.000 0.225 297 P C 0.629 177.941 177.300 0.020 0.000 1.148 297 P CA 0.562 63.677 63.100 0.025 0.000 0.779 297 P CB 0.436 32.149 31.700 0.022 0.000 0.780 298 N N -0.127 118.584 118.700 0.018 0.000 2.494 298 N HA -0.018 4.690 4.740 -0.055 0.000 0.182 298 N C 0.518 176.037 175.510 0.016 0.000 1.076 298 N CA 0.682 53.741 53.050 0.015 0.000 0.908 298 N CB 0.109 38.604 38.487 0.013 0.000 0.967 298 N HN 0.307 nan 8.380 nan 0.000 0.449 299 E N 0.948 121.160 120.200 0.020 0.000 2.259 299 E HA 0.145 4.462 4.350 -0.055 0.000 0.281 299 E C -1.393 175.218 176.600 0.019 0.000 1.027 299 E CA -1.699 54.713 56.400 0.020 0.000 0.838 299 E CB 1.316 31.032 29.700 0.027 0.000 1.066 299 E HN 0.011 nan 8.360 nan 0.000 0.401 300 P HA -0.156 nan 4.420 nan 0.000 0.215 300 P C 0.027 177.336 177.300 0.015 0.000 1.163 300 P CA 1.047 64.153 63.100 0.011 0.000 0.894 300 P CB 0.320 32.023 31.700 0.004 0.000 0.791 301 V N -1.259 118.665 119.914 0.017 0.000 2.638 301 V HA 0.337 4.424 4.120 -0.055 0.000 0.306 301 V C 0.362 176.482 176.094 0.043 0.000 1.052 301 V CA 0.039 62.355 62.300 0.026 0.000 0.885 301 V CB 1.893 33.723 31.823 0.012 0.000 0.999 301 V HN 0.097 nan 8.190 nan 0.000 0.424 302 S N 0.112 115.843 115.700 0.051 0.000 2.993 302 S HA 0.065 4.502 4.470 -0.055 0.000 0.257 302 S C 0.539 175.166 174.600 0.046 0.000 0.997 302 S CA 0.160 58.391 58.200 0.052 0.000 1.191 302 S CB 0.111 63.337 63.200 0.043 0.000 1.143 302 S HN 0.825 nan 8.310 nan 0.000 0.655 303 D N 0.387 120.819 120.400 0.053 0.000 2.340 303 D HA 0.098 4.706 4.640 -0.055 0.000 0.217 303 D C 0.003 176.330 176.300 0.045 0.000 1.081 303 D CA -0.298 53.709 54.000 0.011 0.000 0.842 303 D CB -0.210 40.593 40.800 0.005 0.000 0.934 303 D HN 0.520 nan 8.370 nan 0.000 0.511 304 Y N 0.633 120.903 120.300 -0.049 0.000 2.409 304 Y HA 0.581 5.100 4.550 -0.052 0.000 0.339 304 Y C -1.149 174.721 175.900 -0.050 0.000 1.033 304 Y CA -1.264 56.807 58.100 -0.048 0.000 1.094 304 Y CB 1.295 39.737 38.460 -0.031 0.000 1.210 304 Y HN -0.046 nan 8.280 nan 0.000 0.456 305 I N 5.567 125.595 120.570 -0.902 0.000 2.722 305 I HA 0.240 4.377 4.170 -0.055 0.000 0.292 305 I C -1.383 174.166 176.117 -0.946 0.000 1.267 305 I CA -0.773 60.096 61.300 -0.719 0.000 1.036 305 I CB 1.645 39.439 38.000 -0.343 0.000 1.281 305 I HN 0.682 nan 8.210 nan 0.000 0.423 306 N N 6.288 124.600 118.700 -0.646 0.000 2.744 306 N HA 0.398 5.106 4.740 -0.055 0.000 0.290 306 N C -1.041 174.318 175.510 -0.252 0.000 1.206 306 N CA 0.343 53.162 53.050 -0.384 0.000 1.119 306 N CB -0.018 38.390 38.487 -0.132 0.000 1.449 306 N HN 0.630 nan 8.380 nan 0.000 0.514 307 A N 2.567 125.224 122.820 -0.271 0.000 2.549 307 A HA 0.644 4.931 4.320 -0.055 0.000 0.297 307 A C -1.063 176.427 177.584 -0.158 0.000 1.061 307 A CA -0.884 51.043 52.037 -0.183 0.000 0.690 307 A CB 1.144 20.030 19.000 -0.190 0.000 1.287 307 A HN 0.558 nan 8.150 nan 0.000 0.402 308 N N 0.518 119.148 118.700 -0.116 0.000 2.225 308 N HA 0.572 5.279 4.740 -0.055 0.000 0.298 308 N C -0.901 174.566 175.510 -0.072 0.000 1.076 308 N CA -0.663 52.326 53.050 -0.101 0.000 0.792 308 N CB 1.585 40.014 38.487 -0.096 0.000 1.498 308 N HN 0.514 nan 8.380 nan 0.000 0.474 309 I N 2.227 122.753 120.570 -0.074 0.000 2.529 309 I HA 0.238 4.376 4.170 -0.055 0.000 0.284 309 I C -0.199 175.908 176.117 -0.017 0.000 1.082 309 I CA -0.111 61.163 61.300 -0.043 0.000 1.406 309 I CB 0.167 38.136 38.000 -0.052 0.000 1.405 309 I HN 0.449 nan 8.210 nan 0.000 0.548 310 I N 7.160 127.758 120.570 0.048 0.000 2.447 310 I HA 0.411 4.549 4.170 -0.055 0.000 0.287 310 I C -0.242 175.963 176.117 0.147 0.000 1.023 310 I CA -0.497 60.858 61.300 0.091 0.000 1.083 310 I CB 1.555 39.626 38.000 0.119 0.000 1.245 310 I HN 0.419 nan 8.210 nan 0.000 0.434 311 M N 7.059 126.712 119.600 0.088 0.000 2.321 311 M HA 0.467 4.914 4.480 -0.055 0.000 0.315 311 M C -2.377 173.972 176.300 0.081 0.000 1.052 311 M CA -1.510 53.832 55.300 0.070 0.000 0.936 311 M CB 2.329 34.940 32.600 0.019 0.000 1.639 311 M HN 0.210 nan 8.290 nan 0.000 0.433 325 K N 2.312 122.639 120.400 -0.121 0.000 2.293 325 K HA 0.372 4.659 4.320 -0.055 0.000 0.267 325 K C -0.224 176.177 176.600 -0.331 0.000 1.010 325 K CA -0.027 56.130 56.287 -0.217 0.000 0.875 325 K CB 1.061 33.437 32.500 -0.208 0.000 1.106 325 K HN 0.119 nan 8.250 nan 0.000 0.450 326 S N 2.607 118.073 115.700 -0.390 0.000 2.751 326 S HA 0.623 5.060 4.470 -0.055 0.000 0.310 326 S C -1.009 173.242 174.600 -0.582 0.000 1.128 326 S CA -0.734 57.237 58.200 -0.382 0.000 0.931 326 S CB 0.760 63.873 63.200 -0.146 0.000 1.177 326 S HN 0.498 nan 8.310 nan 0.000 0.530 327 Y N -1.227 119.051 120.300 -0.036 0.000 2.609 327 Y HA 0.653 5.199 4.550 -0.006 0.000 0.342 327 Y C -0.601 175.268 175.900 -0.051 0.000 1.058 327 Y CA -1.178 56.899 58.100 -0.038 0.000 1.055 327 Y CB 1.596 40.039 38.460 -0.029 0.000 1.292 327 Y HN 0.580 nan 8.280 nan 0.000 0.476 328 I N 2.061 122.704 120.570 0.122 0.000 2.411 328 I HA 0.560 4.698 4.170 -0.055 0.000 0.284 328 I C -0.693 175.438 176.117 0.023 0.000 1.012 328 I CA -0.758 60.555 61.300 0.021 0.000 1.119 328 I CB 1.321 39.291 38.000 -0.050 0.000 1.261 328 I HN 0.731 nan 8.210 nan 0.000 0.448 329 A N 4.782 127.600 122.820 -0.004 0.000 2.276 329 A HA 0.736 5.023 4.320 -0.055 0.000 0.300 329 A C -0.157 177.405 177.584 -0.037 0.000 1.235 329 A CA -0.175 51.848 52.037 -0.023 0.000 0.867 329 A CB 0.996 19.970 19.000 -0.045 0.000 1.137 329 A HN 0.620 nan 8.150 nan 0.000 0.527 330 T N 0.999 115.548 114.554 -0.008 0.000 2.841 330 T HA 0.517 4.834 4.350 -0.055 0.000 0.296 330 T C -0.491 174.208 174.700 -0.002 0.000 1.166 330 T CA -0.539 61.545 62.100 -0.025 0.000 1.007 330 T CB 1.207 70.059 68.868 -0.027 0.000 1.253 330 T HN 0.870 nan 8.240 nan 0.000 0.511 331 Q N 0.942 120.713 119.800 -0.048 0.000 2.249 331 Q HA 0.650 4.957 4.340 -0.055 0.000 0.226 331 Q C 0.560 176.465 176.000 -0.158 0.000 0.983 331 Q CA -0.973 54.802 55.803 -0.046 0.000 0.930 331 Q CB 0.375 29.085 28.738 -0.046 0.000 1.193 331 Q HN 0.742 nan 8.270 nan 0.000 0.508 332 G N 0.045 108.767 108.800 -0.130 0.000 2.544 332 G HA2 0.225 4.152 3.960 -0.055 0.000 0.242 332 G HA3 0.225 4.152 3.960 -0.055 0.000 0.242 332 G C -0.292 174.404 174.900 -0.340 0.000 1.247 332 G CA -0.693 44.237 45.100 -0.283 0.000 0.840 332 G HN 0.767 nan 8.290 nan 0.000 0.578 333 C N 0.632 119.629 119.300 -0.504 0.000 2.679 333 C HA 0.258 4.685 4.460 -0.055 0.000 0.417 333 C C 0.941 175.807 174.990 -0.205 0.000 1.302 333 C CA -0.225 58.559 59.018 -0.390 0.000 1.973 333 C CB -0.808 26.645 27.740 -0.477 0.000 2.715 333 C HN 0.496 nan 8.230 nan 0.000 0.628 334 L N 2.348 123.478 121.223 -0.155 0.000 2.334 334 L HA 0.253 4.560 4.340 -0.055 0.000 0.270 334 L C 1.368 178.193 176.870 -0.075 0.000 1.018 334 L CA -0.590 54.187 54.840 -0.106 0.000 0.811 334 L CB 0.796 42.800 42.059 -0.092 0.000 1.271 334 L HN 0.644 nan 8.230 nan 0.000 0.443 335 Q N 1.286 121.055 119.800 -0.052 0.000 2.152 335 Q HA -0.174 4.134 4.340 -0.055 0.000 0.206 335 Q C 1.284 177.283 176.000 -0.003 0.000 0.985 335 Q CA 1.594 57.383 55.803 -0.024 0.000 0.863 335 Q CB -0.249 28.477 28.738 -0.019 0.000 0.904 335 Q HN 0.711 nan 8.270 nan 0.000 0.422 336 N N -0.648 118.046 118.700 -0.010 0.000 2.398 336 N HA -0.051 4.656 4.740 -0.055 0.000 0.188 336 N C 0.902 176.419 175.510 0.012 0.000 1.122 336 N CA 1.101 54.156 53.050 0.008 0.000 0.866 336 N CB 0.130 38.619 38.487 0.004 0.000 0.970 336 N HN 0.165 nan 8.380 nan 0.000 0.462 337 T N -4.285 110.262 114.554 -0.011 0.000 3.040 337 T HA 0.233 4.550 4.350 -0.055 0.000 0.266 337 T C 1.571 176.261 174.700 -0.017 0.000 1.005 337 T CA -0.178 61.913 62.100 -0.015 0.000 0.906 337 T CB -0.162 68.677 68.868 -0.049 0.000 1.082 337 T HN -0.138 nan 8.240 nan 0.000 0.531 338 V N 3.133 123.041 119.914 -0.010 0.000 2.282 338 V HA -0.243 3.845 4.120 -0.055 0.000 0.249 338 V C 2.582 178.747 176.094 0.118 0.000 1.057 338 V CA 2.213 64.507 62.300 -0.010 0.000 1.032 338 V CB -0.695 31.156 31.823 0.046 0.000 0.645 338 V HN 0.536 nan 8.190 nan 0.000 0.447 339 N N 0.303 119.113 118.700 0.184 0.000 2.104 339 N HA -0.162 4.545 4.740 -0.055 0.000 0.190 339 N C 1.513 177.126 175.510 0.171 0.000 1.024 339 N CA 1.678 54.874 53.050 0.244 0.000 0.853 339 N CB -0.557 38.043 38.487 0.189 0.000 1.008 339 N HN 0.528 nan 8.380 nan 0.000 0.424 340 D N 0.096 120.549 120.400 0.087 0.000 2.178 340 D HA -0.124 4.483 4.640 -0.055 0.000 0.202 340 D C 1.734 178.019 176.300 -0.025 0.000 0.974 340 D CA 0.388 54.405 54.000 0.028 0.000 0.841 340 D CB -0.387 40.410 40.800 -0.006 0.000 0.953 340 D HN 0.205 nan 8.370 nan 0.000 0.478 341 F N 0.249 120.066 119.950 -0.222 0.000 2.075 341 F HA -0.177 4.318 4.527 -0.054 0.000 0.297 341 F C 2.036 177.603 175.800 -0.388 0.000 1.113 341 F CA 1.507 59.251 58.000 -0.427 0.000 1.218 341 F CB -0.520 38.051 39.000 -0.716 0.000 0.984 341 F HN -0.058 nan 8.300 nan 0.000 0.472 342 W N 0.583 121.873 121.300 -0.017 0.000 2.402 342 W HA -0.081 4.545 4.660 -0.056 0.000 0.286 342 W C 2.594 179.099 176.519 -0.023 0.000 1.221 342 W CA 0.969 58.296 57.345 -0.030 0.000 1.257 342 W CB -0.318 29.188 29.460 0.075 0.000 1.120 342 W HN -0.132 nan 8.180 nan 0.000 0.551 343 R N -0.189 120.418 120.500 0.178 0.000 2.081 343 R HA -0.174 4.133 4.340 -0.055 0.000 0.235 343 R C 2.230 178.580 176.300 0.083 0.000 1.131 343 R CA 1.771 57.958 56.100 0.145 0.000 0.960 343 R CB -0.692 29.659 30.300 0.085 0.000 0.856 343 R HN 0.267 nan 8.270 nan 0.000 0.436 344 M N 0.576 120.123 119.600 -0.090 0.000 2.067 344 M HA -0.156 4.291 4.480 -0.055 0.000 0.260 344 M C 1.959 178.149 176.300 -0.184 0.000 1.069 344 M CA 1.680 56.872 55.300 -0.180 0.000 1.117 344 M CB 0.010 32.413 32.600 -0.327 0.000 1.334 344 M HN -0.015 nan 8.290 nan 0.000 0.407 345 V N 0.679 120.413 119.914 -0.300 0.000 2.324 345 V HA -0.298 3.789 4.120 -0.055 0.000 0.250 345 V C 2.240 178.358 176.094 0.040 0.000 1.060 345 V CA 2.305 64.485 62.300 -0.200 0.000 1.042 345 V CB -1.047 30.631 31.823 -0.242 0.000 0.650 345 V HN 0.613 nan 8.190 nan 0.000 0.450 346 F N 0.495 120.462 119.950 0.029 0.000 2.113 346 F HA -0.179 4.319 4.527 -0.049 0.000 0.297 346 F C 2.615 178.429 175.800 0.023 0.000 1.103 346 F CA 2.264 60.300 58.000 0.060 0.000 1.248 346 F CB -0.363 38.691 39.000 0.091 0.000 0.999 346 F HN 0.129 nan 8.300 nan 0.000 0.475 347 Q N 0.146 119.982 119.800 0.061 0.000 2.030 347 Q HA -0.213 4.094 4.340 -0.055 0.000 0.204 347 Q C 1.767 177.704 176.000 -0.105 0.000 0.986 347 Q CA 1.912 57.703 55.803 -0.020 0.000 0.843 347 Q CB -0.224 28.554 28.738 0.067 0.000 0.904 347 Q HN 0.338 nan 8.270 nan 0.000 0.420 348 E N 0.485 120.629 120.200 -0.094 0.000 2.478 348 E HA -0.105 4.213 4.350 -0.055 0.000 0.198 348 E C 0.335 176.867 176.600 -0.112 0.000 1.046 348 E CA 0.572 56.914 56.400 -0.096 0.000 0.870 348 E CB -0.313 29.327 29.700 -0.100 0.000 0.818 348 E HN 0.482 nan 8.360 nan 0.000 0.527 349 N N 0.422 119.030 118.700 -0.153 0.000 2.741 349 N HA -0.165 4.542 4.740 -0.055 0.000 0.250 349 N C -1.176 174.294 175.510 -0.066 0.000 1.115 349 N CA 0.742 53.705 53.050 -0.145 0.000 0.724 349 N CB -1.390 37.014 38.487 -0.139 0.000 1.090 349 N HN -0.091 nan 8.380 nan 0.000 0.558 350 S N 0.210 115.880 115.700 -0.050 0.000 2.549 350 S HA 0.227 4.664 4.470 -0.055 0.000 0.283 350 S C 1.237 175.872 174.600 0.058 0.000 1.320 350 S CA -0.324 57.870 58.200 -0.011 0.000 1.058 350 S CB 1.151 64.326 63.200 -0.041 0.000 0.882 350 S HN 0.254 nan 8.310 nan 0.000 0.498 351 R N 1.107 121.667 120.500 0.099 0.000 2.446 351 R HA 0.277 4.585 4.340 -0.055 0.000 0.254 351 R C -0.645 175.831 176.300 0.293 0.000 0.918 351 R CA 0.165 56.380 56.100 0.191 0.000 1.069 351 R CB 0.108 30.531 30.300 0.206 0.000 1.194 351 R HN 0.422 nan 8.270 nan 0.000 0.534 352 V N 2.219 122.266 119.914 0.222 0.000 2.577 352 V HA 0.491 4.578 4.120 -0.055 0.000 0.303 352 V C -0.353 175.872 176.094 0.217 0.000 1.042 352 V CA -0.742 61.723 62.300 0.275 0.000 0.872 352 V CB 2.748 34.687 31.823 0.194 0.000 0.998 352 V HN -0.037 nan 8.190 nan 0.000 0.423 353 I N 4.520 125.259 120.570 0.282 0.000 2.406 353 I HA 0.507 4.644 4.170 -0.055 0.000 0.290 353 I C -0.688 175.576 176.117 0.246 0.000 0.999 353 I CA -0.923 60.526 61.300 0.249 0.000 1.124 353 I CB 2.251 40.438 38.000 0.312 0.000 1.289 353 I HN 0.270 nan 8.210 nan 0.000 0.441 354 V N 7.069 127.069 119.914 0.143 0.000 2.311 354 V HA 0.336 4.423 4.120 -0.055 0.000 0.275 354 V C -0.029 175.958 176.094 -0.180 0.000 1.022 354 V CA -0.451 61.908 62.300 0.099 0.000 0.830 354 V CB 1.383 33.239 31.823 0.056 0.000 1.012 354 V HN 0.700 nan 8.190 nan 0.000 0.452 355 M N 5.010 124.499 119.600 -0.185 0.000 2.088 355 M HA 0.300 4.747 4.480 -0.055 0.000 0.346 355 M C 0.952 177.069 176.300 -0.305 0.000 1.111 355 M CA -0.222 54.730 55.300 -0.580 0.000 1.017 355 M CB 1.454 33.782 32.600 -0.454 0.000 1.568 355 M HN 0.723 nan 8.290 nan 0.000 0.445 356 T N -0.190 114.066 114.554 -0.497 0.000 3.086 356 T HA 0.202 4.520 4.350 -0.055 0.000 0.250 356 T C 0.473 175.058 174.700 -0.191 0.000 1.074 356 T CA 0.380 62.185 62.100 -0.490 0.000 0.988 356 T CB -0.482 67.771 68.868 -1.024 0.000 0.988 356 T HN 0.742 nan 8.240 nan 0.000 0.530 357 T N -1.376 113.151 114.554 -0.044 0.000 2.887 357 T HA 0.608 4.925 4.350 -0.055 0.000 0.292 357 T C -0.653 174.220 174.700 0.288 0.000 1.087 357 T CA -1.108 61.040 62.100 0.080 0.000 1.009 357 T CB 2.266 71.147 68.868 0.022 0.000 1.203 357 T HN 0.116 nan 8.240 nan 0.000 0.518 358 K N 0.431 120.977 120.400 0.243 0.000 2.117 358 K HA 0.281 4.568 4.320 -0.055 0.000 0.240 358 K C 1.269 178.028 176.600 0.265 0.000 1.031 358 K CA -0.578 55.879 56.287 0.284 0.000 0.909 358 K CB 0.594 33.187 32.500 0.153 0.000 1.097 358 K HN 0.717 nan 8.250 nan 0.000 0.492 359 E N -0.053 120.308 120.200 0.267 0.000 2.150 359 E HA -0.084 4.233 4.350 -0.055 0.000 0.193 359 E C -0.112 176.556 176.600 0.114 0.000 0.985 359 E CA 0.719 57.232 56.400 0.187 0.000 0.814 359 E CB 0.241 30.030 29.700 0.147 0.000 0.752 359 E HN 0.110 nan 8.360 nan 0.000 0.466 360 V N 1.325 121.302 119.914 0.105 0.000 2.577 360 V HA 0.274 4.361 4.120 -0.055 0.000 0.303 360 V C -0.811 175.331 176.094 0.080 0.000 1.042 360 V CA -0.687 61.658 62.300 0.075 0.000 0.872 360 V CB 1.922 33.777 31.823 0.053 0.000 0.998 360 V HN 0.008 nan 8.190 nan 0.000 0.423 361 E N 3.561 123.807 120.200 0.077 0.000 2.224 361 E HA 0.578 4.896 4.350 -0.055 0.000 0.265 361 E C -0.540 176.099 176.600 0.064 0.000 0.878 361 E CA -0.867 55.580 56.400 0.080 0.000 0.759 361 E CB 1.663 31.421 29.700 0.097 0.000 1.164 361 E HN 0.573 nan 8.360 nan 0.000 0.414 362 R N 1.652 122.185 120.500 0.055 0.000 3.422 362 R HA -0.250 4.058 4.340 -0.055 0.000 0.267 362 R C 0.683 177.003 176.300 0.033 0.000 1.074 362 R CA 0.506 56.630 56.100 0.039 0.000 0.718 362 R CB -2.176 28.144 30.300 0.035 0.000 1.157 362 R HN 1.096 nan 8.270 nan 0.000 0.440 363 G N -0.635 108.185 108.800 0.034 0.000 2.175 363 G HA2 -0.354 3.573 3.960 -0.055 0.000 0.265 363 G HA3 -0.354 3.573 3.960 -0.055 0.000 0.265 363 G C -0.001 174.917 174.900 0.030 0.000 0.979 363 G CA 0.859 45.976 45.100 0.028 0.000 0.663 363 G HN 0.254 nan 8.290 nan 0.000 0.533 364 K N 0.648 121.072 120.400 0.040 0.000 2.244 364 K HA 0.550 4.837 4.320 -0.055 0.000 0.260 364 K C 0.036 176.664 176.600 0.046 0.000 0.951 364 K CA -0.436 55.878 56.287 0.045 0.000 0.826 364 K CB 1.714 34.252 32.500 0.062 0.000 1.108 364 K HN 0.155 nan 8.250 nan 0.000 0.433 365 S N 2.262 117.979 115.700 0.029 0.000 2.510 365 S HA 0.108 4.546 4.470 -0.055 0.000 0.279 365 S C 0.543 175.159 174.600 0.027 0.000 1.284 365 S CA 0.113 58.325 58.200 0.020 0.000 1.059 365 S CB 0.196 63.392 63.200 -0.008 0.000 0.901 365 S HN 0.465 nan 8.310 nan 0.000 0.491 366 K N 2.584 123.012 120.400 0.047 0.000 2.402 366 K HA 0.253 4.540 4.320 -0.055 0.000 0.203 366 K C -0.382 176.246 176.600 0.047 0.000 1.077 366 K CA -0.095 56.228 56.287 0.060 0.000 1.051 366 K CB 0.664 33.215 32.500 0.085 0.000 0.907 366 K HN 0.582 nan 8.250 nan 0.000 0.554 367 C N 0.549 119.869 119.300 0.034 0.000 3.259 367 C HA 0.176 4.604 4.460 -0.055 0.000 0.451 367 C C -0.984 174.009 174.990 0.004 0.000 0.923 367 C CA -0.858 58.170 59.018 0.016 0.000 1.168 367 C CB 0.165 27.980 27.740 0.125 0.000 1.590 367 C HN 0.000 nan 8.230 nan 0.000 0.644 368 V N 5.228 125.112 119.914 -0.050 0.000 2.775 368 V HA 0.273 4.360 4.120 -0.055 0.000 0.299 368 V C 0.661 176.675 176.094 -0.134 0.000 1.062 368 V CA -0.071 62.180 62.300 -0.082 0.000 1.063 368 V CB 1.383 33.158 31.823 -0.081 0.000 0.994 368 V HN 0.852 nan 8.190 nan 0.000 0.483 369 K N 3.194 123.402 120.400 -0.320 0.000 2.419 369 K HA 0.009 4.296 4.320 -0.055 0.000 0.282 369 K C 0.187 176.443 176.600 -0.573 0.000 1.056 369 K CA 0.042 55.829 56.287 -0.833 0.000 1.035 369 K CB 0.023 31.976 32.500 -0.912 0.000 0.921 369 K HN 0.773 nan 8.250 nan 0.000 0.472 370 Y N 2.525 122.562 120.300 -0.438 0.000 2.555 370 Y HA 0.287 4.803 4.550 -0.056 0.000 0.259 370 Y C -0.859 175.167 175.900 0.210 0.000 1.179 370 Y CA -1.392 56.609 58.100 -0.165 0.000 1.230 370 Y CB -0.411 37.843 38.460 -0.344 0.000 1.146 370 Y HN 0.456 nan 8.280 nan 0.000 0.526 371 W N 0.640 121.916 121.300 -0.040 0.000 2.864 371 W HA 0.855 5.484 4.660 -0.051 0.000 0.343 371 W C -3.149 173.461 176.519 0.152 0.000 1.109 371 W CA -3.032 54.396 57.345 0.137 0.000 1.192 371 W CB 0.820 30.262 29.460 -0.030 0.000 1.426 371 W HN -0.289 nan 8.180 nan 0.000 0.529 372 P HA 0.103 nan 4.420 nan 0.000 0.278 372 P C -0.220 177.164 177.300 0.139 0.000 1.258 372 P CA -0.073 63.103 63.100 0.127 0.000 0.811 372 P CB 1.135 32.896 31.700 0.102 0.000 1.063 373 D N 0.272 120.705 120.400 0.056 0.000 2.390 373 D HA -0.025 4.582 4.640 -0.055 0.000 0.236 373 D C 0.545 176.881 176.300 0.059 0.000 1.189 373 D CA 0.408 54.450 54.000 0.071 0.000 0.887 373 D CB 0.536 41.358 40.800 0.037 0.000 1.198 373 D HN 0.470 nan 8.370 nan 0.000 0.444 374 E N 0.059 120.261 120.200 0.003 0.000 2.502 374 E HA -0.170 4.148 4.350 -0.055 0.000 0.261 374 E C -0.261 176.256 176.600 -0.137 0.000 0.974 374 E CA -0.021 56.258 56.400 -0.201 0.000 0.936 374 E CB 0.089 29.569 29.700 -0.367 0.000 0.926 374 E HN 0.370 nan 8.360 nan 0.000 0.459 375 Y N -0.897 119.425 120.300 0.037 0.000 4.916 375 Y HA -0.331 4.187 4.550 -0.054 0.000 0.247 375 Y C 0.081 175.987 175.900 0.009 0.000 0.962 375 Y CA 0.787 58.897 58.100 0.017 0.000 1.933 375 Y CB -2.206 36.262 38.460 0.014 0.000 1.451 375 Y HN 0.554 nan 8.280 nan 0.000 0.539 376 A N 0.293 123.179 122.820 0.111 0.000 2.281 376 A HA 0.883 5.170 4.320 -0.055 0.000 0.329 376 A C -0.280 177.320 177.584 0.027 0.000 1.122 376 A CA -0.190 51.884 52.037 0.061 0.000 0.850 376 A CB 1.133 20.158 19.000 0.041 0.000 1.207 376 A HN 0.678 nan 8.150 nan 0.000 0.495 377 L N -1.035 120.181 121.223 -0.012 0.000 2.401 377 L HA 0.903 5.210 4.340 -0.055 0.000 0.266 377 L C -0.704 176.099 176.870 -0.113 0.000 0.991 377 L CA -0.542 54.268 54.840 -0.051 0.000 0.818 377 L CB 1.744 43.771 42.059 -0.053 0.000 1.321 377 L HN 0.705 nan 8.230 nan 0.000 0.413 378 K N 1.483 121.767 120.400 -0.194 0.000 2.477 378 K HA 0.550 4.837 4.320 -0.055 0.000 0.255 378 K C -1.264 175.007 176.600 -0.549 0.000 0.952 378 K CA -0.543 55.517 56.287 -0.378 0.000 0.826 378 K CB 2.047 34.258 32.500 -0.482 0.000 1.331 378 K HN 0.857 nan 8.250 nan 0.000 0.437 379 E N 2.573 122.458 120.200 -0.525 0.000 2.133 379 E HA 0.185 4.502 4.350 -0.055 0.000 0.274 379 E C -1.438 174.869 176.600 -0.487 0.000 0.930 379 E CA -0.633 55.518 56.400 -0.415 0.000 0.770 379 E CB 1.020 30.588 29.700 -0.221 0.000 1.104 379 E HN 0.373 nan 8.360 nan 0.000 0.403 380 Y N 2.051 122.311 120.300 -0.066 0.000 2.593 380 Y HA 0.326 4.844 4.550 -0.053 0.000 0.331 380 Y C 1.127 177.043 175.900 0.026 0.000 0.986 380 Y CA 0.082 58.198 58.100 0.026 0.000 1.262 380 Y CB 1.069 39.609 38.460 0.133 0.000 1.098 380 Y HN 0.872 nan 8.280 nan 0.000 0.506 381 G N 1.112 109.977 108.800 0.107 0.000 2.561 381 G HA2 -0.346 3.581 3.960 -0.055 0.000 0.289 381 G HA3 -0.346 3.581 3.960 -0.055 0.000 0.289 381 G C 0.755 175.662 174.900 0.012 0.000 1.169 381 G CA 0.565 45.705 45.100 0.066 0.000 0.980 381 G HN 1.084 nan 8.290 nan 0.000 0.550 382 V N -2.032 117.883 119.914 0.001 0.000 3.633 382 V HA 0.604 4.691 4.120 -0.055 0.000 0.283 382 V C 0.957 176.993 176.094 -0.096 0.000 1.305 382 V CA 1.005 63.274 62.300 -0.051 0.000 1.153 382 V CB 0.124 31.913 31.823 -0.058 0.000 0.950 382 V HN 0.513 nan 8.190 nan 0.000 0.432 383 M N 2.014 121.581 119.600 -0.055 0.000 2.180 383 M HA 0.499 4.946 4.480 -0.055 0.000 0.350 383 M C -0.131 176.094 176.300 -0.125 0.000 1.125 383 M CA -0.183 55.056 55.300 -0.102 0.000 1.031 383 M CB 1.404 34.005 32.600 0.002 0.000 1.623 383 M HN 0.307 nan 8.290 nan 0.000 0.451 384 R N 2.269 122.666 120.500 -0.172 0.000 2.294 384 R HA 0.698 5.005 4.340 -0.055 0.000 0.319 384 R C -1.623 174.546 176.300 -0.217 0.000 0.984 384 R CA -0.358 55.634 56.100 -0.180 0.000 0.861 384 R CB 1.020 31.236 30.300 -0.140 0.000 1.104 384 R HN 0.549 nan 8.270 nan 0.000 0.451 385 V N 5.381 125.160 119.914 -0.225 0.000 2.483 385 V HA 0.439 4.526 4.120 -0.055 0.000 0.297 385 V C -0.357 175.669 176.094 -0.113 0.000 1.027 385 V CA -0.803 61.354 62.300 -0.239 0.000 0.855 385 V CB 1.679 33.288 31.823 -0.357 0.000 0.995 385 V HN 0.709 nan 8.190 nan 0.000 0.424 386 R N 3.850 124.297 120.500 -0.088 0.000 2.393 386 R HA 0.359 4.666 4.340 -0.055 0.000 0.315 386 R C -0.536 175.750 176.300 -0.023 0.000 0.952 386 R CA -0.583 55.492 56.100 -0.041 0.000 0.842 386 R CB 1.077 31.354 30.300 -0.038 0.000 1.163 386 R HN 0.747 nan 8.270 nan 0.000 0.450 387 N N 4.764 123.470 118.700 0.010 0.000 2.415 387 N HA -0.009 4.698 4.740 -0.055 0.000 0.250 387 N C 0.925 176.411 175.510 -0.041 0.000 1.127 387 N CA -0.033 53.014 53.050 -0.005 0.000 0.945 387 N CB 1.416 39.923 38.487 0.035 0.000 1.196 387 N HN 0.552 nan 8.380 nan 0.000 0.499 388 V N 1.006 120.885 119.914 -0.059 0.000 2.878 388 V HA 0.297 4.384 4.120 -0.055 0.000 0.250 388 V C 0.450 176.524 176.094 -0.034 0.000 1.075 388 V CA 0.817 63.112 62.300 -0.009 0.000 1.096 388 V CB -0.553 31.255 31.823 -0.026 0.000 0.724 388 V HN 0.544 nan 8.190 nan 0.000 0.467 389 K N 0.103 120.426 120.400 -0.129 0.000 2.592 389 K HA 0.401 4.688 4.320 -0.055 0.000 0.259 389 K C -1.516 175.009 176.600 -0.124 0.000 0.937 389 K CA -0.212 55.993 56.287 -0.136 0.000 0.874 389 K CB 1.579 34.083 32.500 0.007 0.000 1.339 389 K HN 0.442 nan 8.250 nan 0.000 0.425 390 E N 1.700 121.810 120.200 -0.149 0.000 2.187 390 E HA 0.553 4.870 4.350 -0.055 0.000 0.268 390 E C -1.141 175.437 176.600 -0.036 0.000 0.896 390 E CA -0.913 55.435 56.400 -0.087 0.000 0.766 390 E CB 1.860 31.501 29.700 -0.099 0.000 1.142 390 E HN 0.611 nan 8.360 nan 0.000 0.408 391 S N 0.655 116.350 115.700 -0.008 0.000 2.536 391 S HA 0.760 5.197 4.470 -0.055 0.000 0.287 391 S C -0.671 173.908 174.600 -0.035 0.000 1.101 391 S CA -0.994 57.205 58.200 -0.000 0.000 0.950 391 S CB 1.864 65.086 63.200 0.038 0.000 1.056 391 S HN 0.510 nan 8.310 nan 0.000 0.481 392 A N 1.726 124.508 122.820 -0.064 0.000 2.301 392 A HA 0.926 5.213 4.320 -0.055 0.000 0.312 392 A C 0.282 177.747 177.584 -0.199 0.000 1.182 392 A CA -0.356 51.606 52.037 -0.125 0.000 0.826 392 A CB 0.576 19.518 19.000 -0.097 0.000 1.134 392 A HN 1.668 nan 8.150 nan 0.000 0.501 393 A N 0.597 123.186 122.820 -0.385 0.000 2.443 393 A HA 0.646 4.933 4.320 -0.055 0.000 0.278 393 A C 1.000 178.387 177.584 -0.329 0.000 1.252 393 A CA -0.285 51.464 52.037 -0.480 0.000 0.816 393 A CB 0.016 18.317 19.000 -1.164 0.000 1.369 393 A HN 0.989 nan 8.150 nan 0.000 0.446 394 H N 0.157 119.078 119.070 -0.250 0.000 2.472 394 H HA -0.132 4.392 4.556 -0.054 0.000 0.295 394 H C 0.154 175.405 175.328 -0.129 0.000 1.051 394 H CA 2.375 58.356 56.048 -0.112 0.000 1.138 394 H CB 0.030 29.795 29.762 0.004 0.000 1.404 394 H HN 0.640 nan 8.280 nan 0.000 0.603 395 D N -0.273 120.272 120.400 0.242 0.000 2.336 395 D HA 0.053 4.660 4.640 -0.055 0.000 0.228 395 D C -0.331 175.895 176.300 -0.125 0.000 1.120 395 D CA 0.163 54.135 54.000 -0.046 0.000 0.839 395 D CB -0.002 40.651 40.800 -0.245 0.000 0.932 395 D HN 0.385 nan 8.370 nan 0.000 0.509 396 Y N -2.979 117.303 120.300 -0.030 0.000 2.677 396 Y HA 0.419 4.940 4.550 -0.047 0.000 0.334 396 Y C -1.169 174.787 175.900 0.093 0.000 1.196 396 Y CA -1.203 56.924 58.100 0.045 0.000 1.059 396 Y CB 0.691 39.388 38.460 0.395 0.000 1.315 396 Y HN -0.374 nan 8.280 nan 0.000 0.455 397 T N 3.568 118.275 114.554 0.254 0.000 2.823 397 T HA 0.562 4.880 4.350 -0.055 0.000 0.279 397 T C -1.545 173.318 174.700 0.272 0.000 0.998 397 T CA -0.493 61.683 62.100 0.127 0.000 0.994 397 T CB 1.315 70.201 68.868 0.030 0.000 0.960 397 T HN 0.721 nan 8.240 nan 0.000 0.448 398 L N 3.957 125.266 121.223 0.144 0.000 2.313 398 L HA 0.592 4.900 4.340 -0.055 0.000 0.283 398 L C -0.561 176.293 176.870 -0.027 0.000 1.013 398 L CA -0.426 54.426 54.840 0.020 0.000 0.816 398 L CB 0.874 42.938 42.059 0.009 0.000 1.236 398 L HN 0.521 nan 8.230 nan 0.000 0.419 399 R N 4.202 124.651 120.500 -0.085 0.000 2.360 399 R HA 0.327 4.634 4.340 -0.055 0.000 0.318 399 R C -0.854 175.379 176.300 -0.112 0.000 0.950 399 R CA -0.563 55.471 56.100 -0.109 0.000 0.837 399 R CB 1.679 31.852 30.300 -0.212 0.000 1.165 399 R HN 0.637 nan 8.270 nan 0.000 0.458 400 E N 5.222 125.326 120.200 -0.160 0.000 2.105 400 E HA 0.195 4.512 4.350 -0.055 0.000 0.285 400 E C -0.842 175.569 176.600 -0.315 0.000 1.055 400 E CA -0.246 55.892 56.400 -0.435 0.000 0.843 400 E CB 0.591 29.997 29.700 -0.490 0.000 1.067 400 E HN 0.397 nan 8.360 nan 0.000 0.398 401 L N 4.070 125.115 121.223 -0.297 0.000 2.342 401 L HA 0.517 4.824 4.340 -0.055 0.000 0.271 401 L C -0.072 176.698 176.870 -0.165 0.000 1.008 401 L CA -1.148 53.610 54.840 -0.136 0.000 0.818 401 L CB 1.681 43.765 42.059 0.042 0.000 1.296 401 L HN 0.268 nan 8.230 nan 0.000 0.427 402 K N 3.095 123.425 120.400 -0.117 0.000 2.339 402 K HA 0.510 4.798 4.320 -0.055 0.000 0.264 402 K C -1.193 175.351 176.600 -0.093 0.000 0.986 402 K CA -0.646 55.584 56.287 -0.096 0.000 0.866 402 K CB 2.224 34.678 32.500 -0.076 0.000 1.103 402 K HN 0.303 nan 8.250 nan 0.000 0.441 403 L N 2.150 123.345 121.223 -0.046 0.000 2.329 403 L HA 0.545 4.852 4.340 -0.055 0.000 0.279 403 L C -0.445 176.446 176.870 0.035 0.000 1.014 403 L CA 0.129 54.940 54.840 -0.047 0.000 0.814 403 L CB 1.623 43.726 42.059 0.074 0.000 1.257 403 L HN 0.723 nan 8.230 nan 0.000 0.424 404 S N 2.989 118.666 115.700 -0.039 0.000 2.596 404 S HA 0.556 4.993 4.470 -0.055 0.000 0.270 404 S C -1.176 173.299 174.600 -0.209 0.000 1.155 404 S CA -1.022 57.156 58.200 -0.037 0.000 0.827 404 S CB 1.245 64.428 63.200 -0.029 0.000 1.130 404 S HN 0.753 nan 8.310 nan 0.000 0.467 405 K N 1.296 121.528 120.400 -0.280 0.000 2.234 405 K HA 0.538 4.826 4.320 -0.055 0.000 0.277 405 K C 0.818 177.313 176.600 -0.175 0.000 1.038 405 K CA -0.764 55.304 56.287 -0.365 0.000 0.888 405 K CB 1.023 33.212 32.500 -0.518 0.000 1.091 405 K HN 0.514 nan 8.250 nan 0.000 0.467 406 V N 3.701 123.525 119.914 -0.149 0.000 2.324 406 V HA -0.233 3.855 4.120 -0.055 0.000 0.250 406 V C 1.998 178.050 176.094 -0.070 0.000 1.060 406 V CA 2.378 64.621 62.300 -0.096 0.000 1.042 406 V CB -0.629 31.142 31.823 -0.087 0.000 0.650 406 V HN 1.044 nan 8.190 nan 0.000 0.450 407 G N -1.380 107.377 108.800 -0.071 0.000 2.534 407 G HA2 -0.033 3.894 3.960 -0.055 0.000 0.217 407 G HA3 -0.033 3.894 3.960 -0.055 0.000 0.217 407 G C 0.817 175.701 174.900 -0.027 0.000 1.128 407 G CA 0.099 45.173 45.100 -0.043 0.000 0.784 407 G HN 0.553 nan 8.290 nan 0.000 0.542 408 Q N -1.967 117.815 119.800 -0.030 0.000 2.527 408 Q HA 0.577 4.884 4.340 -0.055 0.000 0.220 408 Q C 1.073 177.074 176.000 0.002 0.000 1.014 408 Q CA -0.292 55.510 55.803 -0.000 0.000 0.978 408 Q CB 1.603 30.358 28.738 0.029 0.000 1.245 408 Q HN 0.095 nan 8.270 nan 0.000 0.513 409 G N -0.455 108.357 108.800 0.019 0.000 2.649 409 G HA2 0.025 3.952 3.960 -0.055 0.000 0.199 409 G HA3 0.025 3.952 3.960 -0.055 0.000 0.199 409 G C 0.294 175.212 174.900 0.030 0.000 1.085 409 G CA -0.031 45.079 45.100 0.017 0.000 0.804 409 G HN 0.378 nan 8.290 nan 0.000 0.671 410 N N 1.530 120.257 118.700 0.046 0.000 2.806 410 N HA 0.174 4.881 4.740 -0.055 0.000 0.315 410 N C 0.713 176.276 175.510 0.088 0.000 1.738 410 N CA 0.395 53.477 53.050 0.054 0.000 0.993 410 N CB 1.252 39.764 38.487 0.042 0.000 1.324 410 N HN 0.341 nan 8.380 nan 0.000 0.493 411 T N -4.098 110.528 114.554 0.120 0.000 3.058 411 T HA 0.127 4.444 4.350 -0.055 0.000 0.278 411 T C 0.526 175.368 174.700 0.236 0.000 0.974 411 T CA -0.260 61.978 62.100 0.232 0.000 0.893 411 T CB 0.767 69.848 68.868 0.355 0.000 1.138 411 T HN 0.156 nan 8.240 nan 0.000 0.529 412 E N 2.689 122.965 120.200 0.127 0.000 2.384 412 E HA 0.261 4.579 4.350 -0.055 0.000 0.266 412 E C -0.000 176.651 176.600 0.086 0.000 1.012 412 E CA -0.467 55.990 56.400 0.095 0.000 0.901 412 E CB 0.428 30.153 29.700 0.042 0.000 0.967 412 E HN 0.430 nan 8.360 nan 0.000 0.435 413 R N 2.168 122.717 120.500 0.083 0.000 2.680 413 R HA 0.315 4.623 4.340 -0.055 0.000 0.269 413 R C -1.478 174.836 176.300 0.023 0.000 1.026 413 R CA -0.744 55.393 56.100 0.062 0.000 0.889 413 R CB 0.596 30.941 30.300 0.074 0.000 1.241 413 R HN 0.369 nan 8.270 nan 0.000 0.463 414 T N 1.215 115.762 114.554 -0.013 0.000 2.869 414 T HA 0.412 4.729 4.350 -0.055 0.000 0.295 414 T C -0.190 174.421 174.700 -0.149 0.000 0.987 414 T CA -0.358 61.641 62.100 -0.168 0.000 1.109 414 T CB 1.061 69.758 68.868 -0.284 0.000 0.932 414 T HN 0.329 nan 8.240 nan 0.000 0.518 415 V N 3.536 123.331 119.914 -0.198 0.000 2.444 415 V HA 0.353 4.440 4.120 -0.055 0.000 0.294 415 V C -1.010 175.000 176.094 -0.141 0.000 1.022 415 V CA -1.115 61.188 62.300 0.005 0.000 0.850 415 V CB 1.294 33.261 31.823 0.240 0.000 0.992 415 V HN 0.885 nan 8.190 nan 0.000 0.426 416 W N 3.466 124.847 121.300 0.135 0.000 2.316 416 W HA 0.513 5.142 4.660 -0.051 0.000 0.308 416 W C 0.378 176.947 176.519 0.082 0.000 1.106 416 W CA -0.259 57.126 57.345 0.065 0.000 1.262 416 W CB 0.762 30.285 29.460 0.105 0.000 1.233 416 W HN 0.478 nan 8.180 nan 0.000 0.447 417 Q N 3.797 123.681 119.800 0.140 0.000 2.340 417 Q HA 0.228 4.535 4.340 -0.055 0.000 0.259 417 Q C -1.481 174.535 176.000 0.026 0.000 0.964 417 Q CA -0.715 55.159 55.803 0.119 0.000 0.900 417 Q CB 0.648 29.385 28.738 -0.001 0.000 1.228 417 Q HN 0.531 nan 8.270 nan 0.000 0.449 418 Y N 2.918 123.324 120.300 0.178 0.000 2.454 418 Y HA 0.166 4.689 4.550 -0.045 0.000 0.345 418 Y C -0.193 175.956 175.900 0.416 0.000 0.970 418 Y CA -0.472 57.791 58.100 0.272 0.000 1.204 418 Y CB 0.807 39.269 38.460 0.003 0.000 1.122 418 Y HN 0.601 nan 8.280 nan 0.000 0.514 419 H N 4.871 124.148 119.070 0.346 0.000 2.685 419 H HA 0.189 4.711 4.556 -0.055 0.000 0.286 419 H C -1.053 174.430 175.328 0.258 0.000 1.102 419 H CA -0.878 55.278 56.048 0.181 0.000 1.254 419 H CB 0.386 30.123 29.762 -0.042 0.000 1.397 419 H HN 0.618 nan 8.280 nan 0.000 0.473 420 F N 5.240 125.291 119.950 0.168 0.000 2.471 420 F HA 0.172 4.667 4.527 -0.054 0.000 0.365 420 F C 0.522 176.305 175.800 -0.028 0.000 1.095 420 F CA -0.078 57.831 58.000 -0.151 0.000 1.174 420 F CB 0.393 39.083 39.000 -0.518 0.000 1.105 420 F HN 0.607 nan 8.300 nan 0.000 0.535 421 R N 1.552 121.851 120.500 -0.334 0.000 2.437 421 R HA 0.051 4.359 4.340 -0.055 0.000 0.257 421 R C 1.408 177.604 176.300 -0.173 0.000 0.927 421 R CA 0.827 56.776 56.100 -0.251 0.000 1.078 421 R CB 0.235 30.327 30.300 -0.348 0.000 1.161 421 R HN 0.671 nan 8.270 nan 0.000 0.529 422 T N -2.592 111.745 114.554 -0.361 0.000 3.086 422 T HA 0.027 4.345 4.350 -0.055 0.000 0.250 422 T C 0.304 175.056 174.700 0.088 0.000 1.074 422 T CA -0.557 61.438 62.100 -0.175 0.000 0.988 422 T CB 0.070 68.779 68.868 -0.265 0.000 0.988 422 T HN 0.208 nan 8.240 nan 0.000 0.530 423 W N 4.867 126.264 121.300 0.162 0.000 2.264 423 W HA 0.209 4.835 4.660 -0.057 0.000 0.331 423 W C -2.297 174.277 176.519 0.092 0.000 1.364 423 W CA -2.045 55.445 57.345 0.242 0.000 1.253 423 W CB 0.636 30.263 29.460 0.277 0.000 1.215 423 W HN 0.152 nan 8.180 nan 0.000 0.561 424 P HA -0.076 nan 4.420 nan 0.000 0.269 424 P C 0.272 177.693 177.300 0.201 0.000 1.209 424 P CA 0.387 63.508 63.100 0.035 0.000 0.776 424 P CB 1.019 32.651 31.700 -0.115 0.000 0.876 425 D N -0.890 119.607 120.400 0.162 0.000 2.149 425 D HA -0.130 4.477 4.640 -0.055 0.000 0.198 425 D C 0.710 177.148 176.300 0.230 0.000 0.990 425 D CA 1.592 55.697 54.000 0.176 0.000 0.839 425 D CB -0.261 40.607 40.800 0.114 0.000 0.948 425 D HN 0.559 nan 8.370 nan 0.000 0.460 426 H N -1.445 117.670 119.070 0.076 0.000 2.572 426 H HA 0.451 4.974 4.556 -0.055 0.000 0.359 426 H C 0.922 176.274 175.328 0.039 0.000 1.134 426 H CA -0.209 55.876 56.048 0.062 0.000 1.187 426 H CB 1.206 30.989 29.762 0.034 0.000 1.597 426 H HN 0.183 nan 8.280 nan 0.000 0.524 427 G N 1.920 110.722 108.800 0.003 0.000 2.552 427 G HA2 -0.258 3.669 3.960 -0.055 0.000 0.265 427 G HA3 -0.258 3.669 3.960 -0.055 0.000 0.265 427 G C -0.297 174.561 174.900 -0.070 0.000 1.234 427 G CA 0.167 45.193 45.100 -0.123 0.000 0.944 427 G HN 1.129 nan 8.290 nan 0.000 0.568 428 V N -3.268 116.478 119.914 -0.281 0.000 3.158 428 V HA 0.881 4.968 4.120 -0.055 0.000 0.315 428 V C -2.523 173.086 176.094 -0.808 0.000 1.148 428 V CA -1.838 60.026 62.300 -0.728 0.000 1.042 428 V CB 1.656 33.120 31.823 -0.600 0.000 1.101 428 V HN 0.784 nan 8.190 nan 0.000 0.448 429 P HA 0.236 nan 4.420 nan 0.000 0.268 429 P C 0.817 177.979 177.300 -0.230 0.000 1.205 429 P CA 0.391 63.132 63.100 -0.599 0.000 0.771 429 P CB 0.988 32.352 31.700 -0.560 0.000 0.858 430 S N 0.519 116.147 115.700 -0.119 0.000 2.406 430 S HA -0.066 4.372 4.470 -0.055 0.000 0.228 430 S C 0.633 175.249 174.600 0.026 0.000 1.020 430 S CA 0.738 58.919 58.200 -0.031 0.000 0.965 430 S CB -0.247 62.929 63.200 -0.039 0.000 0.798 430 S HN 0.526 nan 8.310 nan 0.000 0.488 431 D N 1.582 121.994 120.400 0.020 0.000 2.505 431 D HA 0.294 4.901 4.640 -0.055 0.000 0.249 431 D C -2.188 174.107 176.300 -0.008 0.000 1.082 431 D CA -1.964 52.029 54.000 -0.012 0.000 0.839 431 D CB 2.435 43.218 40.800 -0.028 0.000 1.317 431 D HN 0.010 nan 8.370 nan 0.000 0.497 432 P HA 0.076 nan 4.420 nan 0.000 0.241 432 P C 1.280 178.371 177.300 -0.347 0.000 1.191 432 P CA 0.085 62.972 63.100 -0.355 0.000 0.771 432 P CB 0.388 31.629 31.700 -0.764 0.000 0.929 433 G N 1.460 109.996 108.800 -0.440 0.000 2.513 433 G HA2 -0.291 3.637 3.960 -0.055 0.000 0.219 433 G HA3 -0.291 3.637 3.960 -0.055 0.000 0.219 433 G C 1.792 176.666 174.900 -0.045 0.000 1.160 433 G CA 1.084 46.021 45.100 -0.272 0.000 0.767 433 G HN 0.367 nan 8.290 nan 0.000 0.571 434 G N -0.028 108.781 108.800 0.014 0.000 2.418 434 G HA2 -0.108 3.820 3.960 -0.055 0.000 0.217 434 G HA3 -0.108 3.820 3.960 -0.055 0.000 0.217 434 G C 1.772 176.888 174.900 0.360 0.000 1.158 434 G CA 1.197 46.385 45.100 0.146 0.000 0.771 434 G HN 0.362 nan 8.290 nan 0.000 0.545 435 V N 0.692 120.758 119.914 0.252 0.000 2.379 435 V HA -0.047 4.040 4.120 -0.055 0.000 0.245 435 V C 2.888 179.057 176.094 0.124 0.000 1.044 435 V CA 1.211 63.574 62.300 0.104 0.000 1.036 435 V CB -0.290 31.454 31.823 -0.131 0.000 0.664 435 V HN 0.330 nan 8.190 nan 0.000 0.453 436 L N -0.302 120.942 121.223 0.035 0.000 2.056 436 L HA -0.162 4.145 4.340 -0.055 0.000 0.207 436 L C 2.358 179.290 176.870 0.102 0.000 1.078 436 L CA 1.510 56.367 54.840 0.030 0.000 0.749 436 L CB -0.665 41.411 42.059 0.028 0.000 0.901 436 L HN 0.338 nan 8.230 nan 0.000 0.433 437 D N -0.400 120.089 120.400 0.149 0.000 2.117 437 D HA -0.201 4.406 4.640 -0.055 0.000 0.198 437 D C 1.896 178.302 176.300 0.177 0.000 0.982 437 D CA 1.088 55.181 54.000 0.155 0.000 0.828 437 D CB -0.196 40.710 40.800 0.176 0.000 0.967 437 D HN 0.185 nan 8.370 nan 0.000 0.464 438 F N 1.629 121.646 119.950 0.111 0.000 2.069 438 F HA -0.155 4.345 4.527 -0.045 0.000 0.298 438 F C 2.161 177.898 175.800 -0.106 0.000 1.113 438 F CA 1.277 59.294 58.000 0.028 0.000 1.214 438 F CB -0.392 38.775 39.000 0.278 0.000 0.978 438 F HN -0.133 nan 8.300 nan 0.000 0.474 439 L N -0.100 121.154 121.223 0.051 0.000 2.131 439 L HA -0.187 4.121 4.340 -0.055 0.000 0.210 439 L C 2.370 179.157 176.870 -0.138 0.000 1.092 439 L CA 1.476 56.257 54.840 -0.098 0.000 0.759 439 L CB -0.709 41.347 42.059 -0.005 0.000 0.903 439 L HN 0.185 nan 8.230 nan 0.000 0.435 440 E N 0.235 120.379 120.200 -0.093 0.000 2.072 440 E HA -0.202 4.115 4.350 -0.055 0.000 0.191 440 E C 2.108 178.570 176.600 -0.230 0.000 0.985 440 E CA 1.094 57.441 56.400 -0.088 0.000 0.801 440 E CB 0.096 29.752 29.700 -0.074 0.000 0.750 440 E HN 0.247 nan 8.360 nan 0.000 0.452 441 E N -0.163 119.853 120.200 -0.306 0.000 2.051 441 E HA -0.113 4.204 4.350 -0.055 0.000 0.192 441 E C 2.242 178.567 176.600 -0.459 0.000 0.991 441 E CA 1.006 57.199 56.400 -0.345 0.000 0.799 441 E CB -0.464 29.088 29.700 -0.247 0.000 0.748 441 E HN 0.171 nan 8.360 nan 0.000 0.449 442 V N 1.070 120.532 119.914 -0.754 0.000 2.332 442 V HA -0.298 3.789 4.120 -0.055 0.000 0.248 442 V C 2.427 178.326 176.094 -0.326 0.000 1.055 442 V CA 2.329 64.137 62.300 -0.820 0.000 1.038 442 V CB -0.683 30.645 31.823 -0.824 0.000 0.651 442 V HN 0.352 nan 8.190 nan 0.000 0.450 443 H N -0.098 118.841 119.070 -0.218 0.000 2.290 443 H HA -0.220 4.282 4.556 -0.090 0.000 0.298 443 H C 2.353 177.695 175.328 0.024 0.000 1.087 443 H CA 2.536 58.551 56.048 -0.054 0.000 1.291 443 H CB -0.250 29.531 29.762 0.032 0.000 1.369 443 H HN 0.558 nan 8.280 nan 0.000 0.492 444 H N -0.330 118.613 119.070 -0.212 0.000 2.352 444 H HA -0.053 4.470 4.556 -0.054 0.000 0.299 444 H C 2.259 177.436 175.328 -0.251 0.000 1.097 444 H CA 1.658 57.575 56.048 -0.218 0.000 1.311 444 H CB -0.216 29.498 29.762 -0.080 0.000 1.377 444 H HN 0.254 nan 8.280 nan 0.000 0.504 445 K N 0.764 121.088 120.400 -0.127 0.000 2.026 445 K HA -0.178 4.109 4.320 -0.055 0.000 0.208 445 K C 2.308 178.797 176.600 -0.185 0.000 1.048 445 K CA 1.474 57.634 56.287 -0.211 0.000 0.929 445 K CB -0.145 32.222 32.500 -0.222 0.000 0.713 445 K HN 0.164 nan 8.250 nan 0.000 0.439 446 Q N 1.187 120.880 119.800 -0.178 0.000 2.061 446 Q HA -0.143 4.164 4.340 -0.055 0.000 0.204 446 Q C 1.475 177.376 176.000 -0.164 0.000 0.984 446 Q CA 2.155 57.873 55.803 -0.142 0.000 0.846 446 Q CB -0.164 28.480 28.738 -0.157 0.000 0.902 446 Q HN 0.524 nan 8.270 nan 0.000 0.421 447 E N -0.504 119.544 120.200 -0.254 0.000 2.418 447 E HA -0.061 4.257 4.350 -0.055 0.000 0.197 447 E C 1.428 177.932 176.600 -0.161 0.000 1.026 447 E CA 0.787 57.046 56.400 -0.235 0.000 0.862 447 E CB 0.070 29.558 29.700 -0.354 0.000 0.799 447 E HN 0.505 nan 8.360 nan 0.000 0.518 448 S N 0.094 115.709 115.700 -0.142 0.000 2.593 448 S HA 0.100 4.537 4.470 -0.055 0.000 0.217 448 S C 0.743 175.313 174.600 -0.050 0.000 0.966 448 S CA -0.187 57.955 58.200 -0.097 0.000 0.914 448 S CB -0.035 63.100 63.200 -0.108 0.000 0.776 448 S HN 0.028 nan 8.310 nan 0.000 0.523 449 I N 2.284 122.830 120.570 -0.040 0.000 2.362 449 I HA 0.326 4.463 4.170 -0.055 0.000 0.289 449 I C 0.041 176.153 176.117 -0.008 0.000 0.994 449 I CA -0.617 60.690 61.300 0.011 0.000 1.158 449 I CB 1.724 39.761 38.000 0.061 0.000 1.315 449 I HN 0.204 nan 8.210 nan 0.000 0.451 450 M N 6.838 126.438 119.600 0.000 0.000 2.474 450 M HA -0.020 4.427 4.480 -0.055 0.000 0.352 450 M C -0.249 176.042 176.300 -0.015 0.000 1.690 450 M CA 0.844 56.137 55.300 -0.011 0.000 1.112 450 M CB -0.216 32.382 32.600 -0.004 0.000 2.062 450 M HN 0.599 nan 8.290 nan 0.000 0.461 451 D N 2.520 122.902 120.400 -0.030 0.000 2.708 451 D HA -0.169 4.438 4.640 -0.055 0.000 0.236 451 D C -0.096 176.182 176.300 -0.036 0.000 1.146 451 D CA 1.044 55.022 54.000 -0.036 0.000 0.662 451 D CB -1.514 39.267 40.800 -0.032 0.000 1.059 451 D HN 0.784 nan 8.370 nan 0.000 0.428 452 A N 0.200 123.002 122.820 -0.031 0.000 2.483 452 A HA 0.531 4.818 4.320 -0.055 0.000 0.238 452 A C 1.417 178.973 177.584 -0.046 0.000 1.070 452 A CA 0.596 52.621 52.037 -0.021 0.000 0.770 452 A CB 0.533 19.532 19.000 -0.002 0.000 1.008 452 A HN 0.303 nan 8.150 nan 0.000 0.497 453 G N 0.898 109.670 108.800 -0.046 0.000 2.525 453 G HA2 0.471 4.398 3.960 -0.055 0.000 0.276 453 G HA3 0.471 4.398 3.960 -0.055 0.000 0.276 453 G C -2.599 172.254 174.900 -0.078 0.000 1.388 453 G CA -1.149 43.911 45.100 -0.066 0.000 1.050 453 G HN 0.577 nan 8.290 nan 0.000 0.520 454 P HA 0.125 nan 4.420 nan 0.000 0.265 454 P C -0.216 177.042 177.300 -0.070 0.000 1.187 454 P CA -0.263 62.771 63.100 -0.110 0.000 0.766 454 P CB 0.705 32.355 31.700 -0.083 0.000 0.820 455 V N 4.764 124.633 119.914 -0.076 0.000 2.455 455 V HA 0.034 4.121 4.120 -0.055 0.000 0.273 455 V C 0.474 176.620 176.094 0.088 0.000 1.045 455 V CA -0.217 62.096 62.300 0.022 0.000 0.976 455 V CB 0.928 32.781 31.823 0.051 0.000 0.993 455 V HN 0.242 nan 8.190 nan 0.000 0.475 456 V N 6.695 126.647 119.914 0.064 0.000 2.508 456 V HA 0.295 4.382 4.120 -0.055 0.000 0.281 456 V C 0.103 176.259 176.094 0.103 0.000 1.041 456 V CA -0.128 62.209 62.300 0.060 0.000 1.016 456 V CB 1.360 33.186 31.823 0.004 0.000 0.984 456 V HN 0.605 nan 8.190 nan 0.000 0.478 457 V N 5.494 125.454 119.914 0.078 0.000 2.531 457 V HA 0.621 4.708 4.120 -0.055 0.000 0.301 457 V C -0.617 175.478 176.094 0.002 0.000 1.034 457 V CA -0.661 61.632 62.300 -0.012 0.000 0.865 457 V CB 1.751 33.541 31.823 -0.054 0.000 0.995 457 V HN 1.186 nan 8.190 nan 0.000 0.424 458 H N 2.028 121.033 119.070 -0.110 0.000 2.961 458 H HA 0.899 5.422 4.556 -0.055 0.000 0.371 458 H C -0.389 174.837 175.328 -0.170 0.000 1.190 458 H CA -0.534 55.441 56.048 -0.121 0.000 1.138 458 H CB 1.603 31.310 29.762 -0.092 0.000 1.816 458 H HN 0.881 nan 8.280 nan 0.000 0.551 459 C N -0.045 119.263 119.300 0.012 0.000 3.274 459 C HA 0.666 5.093 4.460 -0.055 0.000 0.371 459 C C 1.943 176.968 174.990 0.058 0.000 2.432 459 C CA -0.034 58.955 59.018 -0.048 0.000 1.291 459 C CB 1.093 28.724 27.740 -0.182 0.000 2.851 459 C HN 0.964 nan 8.230 nan 0.000 0.456 460 S N 0.558 116.285 115.700 0.044 0.000 2.365 460 S HA -0.121 4.317 4.470 -0.055 0.000 0.221 460 S C 1.768 176.486 174.600 0.197 0.000 1.037 460 S CA 2.767 61.043 58.200 0.126 0.000 1.060 460 S CB -0.828 62.474 63.200 0.170 0.000 0.974 460 S HN 1.512 nan 8.310 nan 0.000 0.427 461 A N -1.124 121.813 122.820 0.196 0.000 2.252 461 A HA 0.546 4.833 4.320 -0.055 0.000 0.213 461 A C 1.589 179.212 177.584 0.064 0.000 1.188 461 A CA 0.897 53.063 52.037 0.215 0.000 0.863 461 A CB -0.522 18.541 19.000 0.105 0.000 0.893 461 A HN 1.544 nan 8.150 nan 0.000 0.495 462 G N -0.067 108.742 108.800 0.015 0.000 2.149 462 G HA2 -0.275 3.653 3.960 -0.055 0.000 0.235 462 G HA3 -0.275 3.653 3.960 -0.055 0.000 0.235 462 G C 0.659 175.532 174.900 -0.046 0.000 1.018 462 G CA 0.841 45.929 45.100 -0.020 0.000 0.728 462 G HN 1.328 nan 8.290 nan 0.000 0.508 463 I N -4.778 115.760 120.570 -0.053 0.000 4.578 463 I HA 0.459 4.597 4.170 -0.055 0.000 0.312 463 I C 1.912 177.999 176.117 -0.050 0.000 1.224 463 I CA 0.871 62.139 61.300 -0.053 0.000 1.318 463 I CB -0.397 37.573 38.000 -0.050 0.000 1.388 463 I HN 0.064 nan 8.210 nan 0.000 0.461 464 G N 1.517 110.281 108.800 -0.060 0.000 2.662 464 G HA2 -0.097 3.830 3.960 -0.055 0.000 0.215 464 G HA3 -0.097 3.830 3.960 -0.055 0.000 0.215 464 G C 1.649 176.503 174.900 -0.075 0.000 1.310 464 G CA 0.902 45.973 45.100 -0.048 0.000 0.849 464 G HN 0.231 nan 8.290 nan 0.000 0.568 465 R N -0.523 119.870 120.500 -0.179 0.000 2.091 465 R HA -0.076 4.231 4.340 -0.055 0.000 0.238 465 R C 2.849 179.050 176.300 -0.165 0.000 1.136 465 R CA 1.912 57.819 56.100 -0.322 0.000 0.959 465 R CB -0.596 29.319 30.300 -0.642 0.000 0.856 465 R HN 0.363 nan 8.270 nan 0.000 0.437 466 T N -0.607 113.833 114.554 -0.190 0.000 2.720 466 T HA -0.139 4.179 4.350 -0.055 0.000 0.268 466 T C 1.652 176.306 174.700 -0.077 0.000 1.037 466 T CA 1.481 63.487 62.100 -0.157 0.000 1.144 466 T CB -0.521 68.270 68.868 -0.129 0.000 0.864 466 T HN 0.593 nan 8.240 nan 0.000 0.444 467 G N 0.808 109.572 108.800 -0.061 0.000 2.422 467 G HA2 -0.201 3.726 3.960 -0.055 0.000 0.218 467 G HA3 -0.201 3.726 3.960 -0.055 0.000 0.218 467 G C 1.717 176.596 174.900 -0.035 0.000 1.146 467 G CA 1.419 46.486 45.100 -0.054 0.000 0.769 467 G HN 0.457 nan 8.290 nan 0.000 0.547 468 T N 1.080 115.650 114.554 0.025 0.000 2.708 468 T HA -0.083 4.235 4.350 -0.055 0.000 0.266 468 T C 2.045 176.773 174.700 0.048 0.000 1.037 468 T CA 1.071 63.209 62.100 0.064 0.000 1.146 468 T CB -0.329 68.632 68.868 0.154 0.000 0.865 468 T HN 0.194 nan 8.240 nan 0.000 0.435 469 F N 0.868 120.750 119.950 -0.115 0.000 2.146 469 F HA 0.096 4.586 4.527 -0.062 0.000 0.298 469 F C 2.182 177.863 175.800 -0.197 0.000 1.096 469 F CA 0.497 58.428 58.000 -0.114 0.000 1.275 469 F CB -0.580 38.338 39.000 -0.137 0.000 1.008 469 F HN 0.120 nan 8.300 nan 0.000 0.480 470 I N -0.994 119.510 120.570 -0.110 0.000 2.202 470 I HA -0.256 3.882 4.170 -0.055 0.000 0.242 470 I C 2.273 178.178 176.117 -0.354 0.000 1.091 470 I CA 0.884 61.905 61.300 -0.464 0.000 1.368 470 I CB -0.566 37.089 38.000 -0.575 0.000 1.058 470 I HN -0.109 nan 8.210 nan 0.000 0.410 471 V N 1.251 121.033 119.914 -0.220 0.000 2.332 471 V HA -0.301 3.786 4.120 -0.055 0.000 0.248 471 V C 2.321 178.303 176.094 -0.188 0.000 1.055 471 V CA 1.915 64.103 62.300 -0.188 0.000 1.038 471 V CB -0.430 31.287 31.823 -0.177 0.000 0.651 471 V HN 0.330 nan 8.190 nan 0.000 0.450 472 I N 0.135 120.595 120.570 -0.183 0.000 2.179 472 I HA -0.272 3.865 4.170 -0.055 0.000 0.242 472 I C 2.376 178.380 176.117 -0.189 0.000 1.088 472 I CA 2.165 63.344 61.300 -0.203 0.000 1.357 472 I CB -0.453 37.417 38.000 -0.218 0.000 1.051 472 I HN 0.368 nan 8.210 nan 0.000 0.409 473 D N 1.104 121.418 120.400 -0.143 0.000 2.123 473 D HA -0.187 4.420 4.640 -0.055 0.000 0.196 473 D C 2.146 178.425 176.300 -0.035 0.000 0.992 473 D CA 1.393 55.350 54.000 -0.072 0.000 0.833 473 D CB -0.037 40.794 40.800 0.050 0.000 0.954 473 D HN 0.276 nan 8.370 nan 0.000 0.455 474 I N -0.115 120.436 120.570 -0.031 0.000 2.179 474 I HA -0.258 3.879 4.170 -0.055 0.000 0.242 474 I C 2.289 178.371 176.117 -0.058 0.000 1.088 474 I CA 0.724 62.032 61.300 0.013 0.000 1.357 474 I CB -0.193 37.804 38.000 -0.004 0.000 1.051 474 I HN 0.122 nan 8.210 nan 0.000 0.409 475 L N 0.049 121.203 121.223 -0.115 0.000 2.056 475 L HA -0.216 4.092 4.340 -0.055 0.000 0.207 475 L C 2.531 179.307 176.870 -0.156 0.000 1.078 475 L CA 0.969 55.731 54.840 -0.129 0.000 0.749 475 L CB -0.532 41.429 42.059 -0.164 0.000 0.901 475 L HN 0.215 nan 8.230 nan 0.000 0.433 476 I N 0.064 120.482 120.570 -0.253 0.000 2.226 476 I HA -0.280 3.857 4.170 -0.055 0.000 0.245 476 I C 2.171 178.105 176.117 -0.305 0.000 1.100 476 I CA 1.513 62.543 61.300 -0.450 0.000 1.374 476 I CB -1.173 36.404 38.000 -0.704 0.000 1.057 476 I HN 0.278 nan 8.210 nan 0.000 0.413 477 D N 0.873 121.155 120.400 -0.196 0.000 2.117 477 D HA -0.137 4.470 4.640 -0.055 0.000 0.197 477 D C 2.363 178.627 176.300 -0.059 0.000 0.987 477 D CA 1.068 54.999 54.000 -0.115 0.000 0.829 477 D CB -0.164 40.613 40.800 -0.038 0.000 0.961 477 D HN 0.322 nan 8.370 nan 0.000 0.460 478 I N 0.630 121.171 120.570 -0.049 0.000 2.208 478 I HA -0.237 3.900 4.170 -0.055 0.000 0.245 478 I C 2.291 178.404 176.117 -0.006 0.000 1.097 478 I CA 0.794 62.080 61.300 -0.022 0.000 1.363 478 I CB -0.159 37.827 38.000 -0.025 0.000 1.051 478 I HN -0.018 nan 8.210 nan 0.000 0.413 479 I N 0.232 120.801 120.570 -0.001 0.000 2.493 479 I HA -0.224 3.914 4.170 -0.055 0.000 0.254 479 I C 2.467 178.634 176.117 0.084 0.000 1.160 479 I CA 1.030 62.367 61.300 0.061 0.000 1.445 479 I CB -0.388 37.699 38.000 0.144 0.000 1.086 479 I HN 0.180 nan 8.210 nan 0.000 0.433 480 R N 1.084 121.618 120.500 0.057 0.000 2.235 480 R HA -0.135 4.173 4.340 -0.055 0.000 0.213 480 R C 1.666 177.983 176.300 0.029 0.000 1.059 480 R CA 1.251 57.384 56.100 0.055 0.000 0.997 480 R CB -0.083 30.215 30.300 -0.003 0.000 0.884 480 R HN 0.594 nan 8.270 nan 0.000 0.462 481 E N -0.479 119.732 120.200 0.017 0.000 2.490 481 E HA 0.057 4.374 4.350 -0.055 0.000 0.209 481 E C 0.994 177.600 176.600 0.011 0.000 0.971 481 E CA 0.130 56.538 56.400 0.012 0.000 0.988 481 E CB 0.421 30.125 29.700 0.007 0.000 1.029 481 E HN 0.023 nan 8.360 nan 0.000 0.496 482 K N 0.549 120.957 120.400 0.014 0.000 2.438 482 K HA 0.304 4.591 4.320 -0.055 0.000 0.206 482 K C 0.124 176.732 176.600 0.013 0.000 1.081 482 K CA 0.208 56.502 56.287 0.011 0.000 1.053 482 K CB 1.724 34.229 32.500 0.008 0.000 0.908 482 K HN 0.208 nan 8.250 nan 0.000 0.556 483 G N 1.073 109.884 108.800 0.019 0.000 2.730 483 G HA2 -0.247 3.680 3.960 -0.055 0.000 0.686 483 G HA3 -0.247 3.680 3.960 -0.055 0.000 0.686 483 G C 0.431 175.342 174.900 0.018 0.000 1.343 483 G CA -0.417 44.691 45.100 0.014 0.000 0.826 483 G HN 0.157 nan 8.290 nan 0.000 0.582 484 V N -2.710 117.208 119.914 0.006 0.000 3.330 484 V HA 0.094 4.182 4.120 -0.055 0.000 0.273 484 V C 1.169 177.266 176.094 0.006 0.000 1.179 484 V CA 2.366 64.668 62.300 0.004 0.000 1.174 484 V CB -0.181 31.628 31.823 -0.024 0.000 0.794 484 V HN 0.633 nan 8.190 nan 0.000 0.527 485 D N 0.197 120.600 120.400 0.005 0.000 2.469 485 D HA 0.188 4.795 4.640 -0.055 0.000 0.213 485 D C 1.038 177.344 176.300 0.009 0.000 1.135 485 D CA 0.549 54.553 54.000 0.005 0.000 0.834 485 D CB 0.717 41.517 40.800 0.001 0.000 1.009 485 D HN 0.778 nan 8.370 nan 0.000 0.507 486 C N 0.515 119.822 119.300 0.011 0.000 2.705 486 C HA 0.337 4.765 4.460 -0.055 0.000 0.382 486 C C 0.804 175.801 174.990 0.011 0.000 1.322 486 C CA -1.043 57.981 59.018 0.010 0.000 2.290 486 C CB 0.394 28.140 27.740 0.010 0.000 2.650 486 C HN 0.105 nan 8.230 nan 0.000 0.695 487 D N 0.533 120.939 120.400 0.010 0.000 2.351 487 D HA 0.459 5.066 4.640 -0.055 0.000 0.251 487 D C -0.398 175.906 176.300 0.008 0.000 1.137 487 D CA -0.060 53.947 54.000 0.012 0.000 0.879 487 D CB 0.403 41.211 40.800 0.013 0.000 1.181 487 D HN 0.455 nan 8.370 nan 0.000 0.448 488 I N 3.737 124.314 120.570 0.011 0.000 2.410 488 I HA 0.203 4.340 4.170 -0.055 0.000 0.286 488 I C -0.512 175.606 176.117 0.002 0.000 1.009 488 I CA -0.521 60.776 61.300 -0.005 0.000 1.111 488 I CB 1.507 39.502 38.000 -0.010 0.000 1.262 488 I HN 0.422 nan 8.210 nan 0.000 0.443 489 D N 6.766 127.156 120.400 -0.017 0.000 2.458 489 D HA 0.221 4.829 4.640 -0.055 0.000 0.258 489 D C 1.069 177.334 176.300 -0.058 0.000 1.134 489 D CA -0.279 53.719 54.000 -0.003 0.000 0.915 489 D CB 1.549 42.358 40.800 0.014 0.000 1.028 489 D HN 0.196 nan 8.370 nan 0.000 0.508 490 V N 4.623 124.453 119.914 -0.140 0.000 2.233 490 V HA -0.183 3.904 4.120 -0.055 0.000 0.247 490 V C -0.729 175.259 176.094 -0.176 0.000 1.050 490 V CA 1.657 63.769 62.300 -0.313 0.000 1.010 490 V CB -1.189 30.145 31.823 -0.815 0.000 0.637 490 V HN 0.452 nan 8.190 nan 0.000 0.444 491 P HA -0.209 nan 4.420 nan 0.000 0.216 491 P C 1.714 179.058 177.300 0.073 0.000 1.150 491 P CA 1.669 64.850 63.100 0.137 0.000 0.843 491 P CB -0.051 31.785 31.700 0.227 0.000 0.787 492 K N -0.775 119.649 120.400 0.041 0.000 2.026 492 K HA -0.115 4.172 4.320 -0.055 0.000 0.208 492 K C 1.783 178.391 176.600 0.013 0.000 1.048 492 K CA 1.970 58.276 56.287 0.032 0.000 0.929 492 K CB -0.681 31.833 32.500 0.024 0.000 0.713 492 K HN 0.034 nan 8.250 nan 0.000 0.439 493 T N 1.805 116.345 114.554 -0.025 0.000 2.746 493 T HA -0.109 4.209 4.350 -0.055 0.000 0.267 493 T C 1.882 176.562 174.700 -0.033 0.000 1.039 493 T CA 1.490 63.566 62.100 -0.040 0.000 1.142 493 T CB -0.146 68.670 68.868 -0.086 0.000 0.866 493 T HN 0.207 nan 8.240 nan 0.000 0.444 494 I N 1.068 121.610 120.570 -0.047 0.000 2.226 494 I HA -0.205 3.933 4.170 -0.055 0.000 0.245 494 I C 2.769 178.916 176.117 0.051 0.000 1.100 494 I CA 1.343 62.633 61.300 -0.016 0.000 1.374 494 I CB -0.403 37.589 38.000 -0.014 0.000 1.057 494 I HN 0.327 nan 8.210 nan 0.000 0.413 495 Q N -0.128 119.715 119.800 0.071 0.000 2.167 495 Q HA -0.196 4.111 4.340 -0.055 0.000 0.202 495 Q C 2.282 178.338 176.000 0.093 0.000 0.970 495 Q CA 1.160 57.020 55.803 0.095 0.000 0.855 495 Q CB -0.146 28.646 28.738 0.091 0.000 0.911 495 Q HN 0.513 nan 8.270 nan 0.000 0.438 496 M N 1.147 120.786 119.600 0.065 0.000 2.132 496 M HA -0.126 4.321 4.480 -0.055 0.000 0.263 496 M C 2.185 178.524 176.300 0.065 0.000 1.065 496 M CA 1.518 56.857 55.300 0.064 0.000 1.122 496 M CB -0.219 32.405 32.600 0.040 0.000 1.365 496 M HN 0.207 nan 8.290 nan 0.000 0.411 497 V N -1.750 118.191 119.914 0.045 0.000 2.548 497 V HA -0.136 3.951 4.120 -0.055 0.000 0.249 497 V C 2.113 178.252 176.094 0.076 0.000 1.055 497 V CA 1.368 63.689 62.300 0.036 0.000 1.065 497 V CB -1.175 30.642 31.823 -0.010 0.000 0.681 497 V HN 0.442 nan 8.190 nan 0.000 0.462 498 R N 1.768 122.333 120.500 0.108 0.000 2.189 498 R HA -0.027 4.280 4.340 -0.055 0.000 0.223 498 R C 2.368 178.841 176.300 0.289 0.000 1.092 498 R CA 1.366 57.572 56.100 0.177 0.000 0.989 498 R CB -0.373 30.028 30.300 0.168 0.000 0.876 498 R HN 0.794 nan 8.270 nan 0.000 0.457 499 S N -0.330 115.496 115.700 0.211 0.000 2.603 499 S HA -0.011 4.426 4.470 -0.055 0.000 0.220 499 S C 1.333 175.883 174.600 -0.084 0.000 0.967 499 S CA 0.280 58.584 58.200 0.173 0.000 0.920 499 S CB 0.277 63.627 63.200 0.250 0.000 0.773 499 S HN 0.333 nan 8.310 nan 0.000 0.529 500 Q N 0.070 119.936 119.800 0.110 0.000 2.288 500 Q HA 0.379 4.686 4.340 -0.055 0.000 0.256 500 Q C 0.365 176.484 176.000 0.199 0.000 0.835 500 Q CA -0.070 55.758 55.803 0.042 0.000 0.958 500 Q CB 0.842 29.568 28.738 -0.021 0.000 1.125 500 Q HN 0.441 nan 8.270 nan 0.000 0.513 501 R N 1.326 121.950 120.500 0.208 0.000 2.542 501 R HA 0.194 4.501 4.340 -0.055 0.000 0.284 501 R C -1.250 175.030 176.300 -0.032 0.000 1.167 501 R CA -0.122 55.941 56.100 -0.060 0.000 1.000 501 R CB 1.351 31.604 30.300 -0.079 0.000 1.229 501 R HN 0.121 nan 8.270 nan 0.000 0.416 502 S N 1.870 117.391 115.700 -0.297 0.000 2.562 502 S HA 0.402 4.839 4.470 -0.055 0.000 0.281 502 S C 1.161 175.739 174.600 -0.036 0.000 1.333 502 S CA 0.501 58.665 58.200 -0.060 0.000 1.052 502 S CB 1.457 64.568 63.200 -0.148 0.000 0.884 502 S HN 1.124 nan 8.310 nan 0.000 0.506 503 G N 1.513 110.337 108.800 0.039 0.000 2.179 503 G HA2 -0.247 3.680 3.960 -0.055 0.000 0.260 503 G HA3 -0.247 3.680 3.960 -0.055 0.000 0.260 503 G C 0.229 175.143 174.900 0.023 0.000 0.977 503 G CA 0.164 45.279 45.100 0.024 0.000 0.641 503 G HN 0.678 nan 8.290 nan 0.000 0.533 504 M N 0.644 120.257 119.600 0.023 0.000 2.336 504 M HA 0.291 4.739 4.480 -0.055 0.000 0.371 504 M C 1.186 177.509 176.300 0.038 0.000 1.542 504 M CA 1.019 56.326 55.300 0.011 0.000 0.959 504 M CB -0.376 32.227 32.600 0.004 0.000 2.033 504 M HN 0.955 nan 8.290 nan 0.000 0.472 505 V N 4.209 124.143 119.914 0.033 0.000 3.434 505 V HA -0.231 3.857 4.120 -0.055 0.000 0.459 505 V C 0.944 177.100 176.094 0.104 0.000 0.681 505 V CA 0.338 62.684 62.300 0.077 0.000 1.967 505 V CB -1.537 30.345 31.823 0.099 0.000 2.417 505 V HN 0.976 nan 8.190 nan 0.000 0.495 506 Q N 1.035 120.880 119.800 0.075 0.000 2.376 506 Q HA 0.112 4.419 4.340 -0.055 0.000 0.206 506 Q C 1.077 177.122 176.000 0.075 0.000 0.921 506 Q CA 1.202 57.041 55.803 0.059 0.000 0.911 506 Q CB 0.922 29.670 28.738 0.016 0.000 1.032 506 Q HN 1.039 nan 8.270 nan 0.000 0.510 507 T N -3.679 110.940 114.554 0.109 0.000 2.930 507 T HA 0.247 4.565 4.350 -0.055 0.000 0.290 507 T C 0.598 175.385 174.700 0.144 0.000 1.052 507 T CA -0.858 61.305 62.100 0.105 0.000 1.017 507 T CB 2.249 71.176 68.868 0.098 0.000 1.137 507 T HN 0.035 nan 8.240 nan 0.000 0.511 508 E N 0.462 120.720 120.200 0.097 0.000 2.077 508 E HA -0.117 4.200 4.350 -0.055 0.000 0.193 508 E C 2.253 178.955 176.600 0.171 0.000 0.989 508 E CA 1.254 57.716 56.400 0.103 0.000 0.800 508 E CB -0.461 29.262 29.700 0.039 0.000 0.746 508 E HN 0.782 nan 8.360 nan 0.000 0.452 509 A N 0.820 123.717 122.820 0.128 0.000 1.908 509 A HA -0.264 4.023 4.320 -0.055 0.000 0.218 509 A C 2.065 179.768 177.584 0.197 0.000 1.181 509 A CA 1.723 53.835 52.037 0.124 0.000 0.627 509 A CB -0.555 18.477 19.000 0.053 0.000 0.818 509 A HN 0.324 nan 8.150 nan 0.000 0.445 510 Q N -2.104 117.825 119.800 0.214 0.000 2.050 510 Q HA -0.197 4.111 4.340 -0.055 0.000 0.202 510 Q C 2.021 178.190 176.000 0.282 0.000 0.980 510 Q CA 1.789 57.746 55.803 0.257 0.000 0.840 510 Q CB -0.362 28.504 28.738 0.214 0.000 0.898 510 Q HN 0.793 nan 8.270 nan 0.000 0.424 511 Y N 1.235 121.627 120.300 0.153 0.000 2.114 511 Y HA -0.277 4.243 4.550 -0.050 0.000 0.282 511 Y C 2.247 178.289 175.900 0.235 0.000 1.165 511 Y CA 1.736 59.930 58.100 0.156 0.000 1.148 511 Y CB 0.128 38.677 38.460 0.149 0.000 0.972 511 Y HN -0.041 nan 8.280 nan 0.000 0.504 512 R N -1.501 119.248 120.500 0.416 0.000 2.115 512 R HA -0.152 4.156 4.340 -0.055 0.000 0.226 512 R C 2.133 178.590 176.300 0.261 0.000 1.100 512 R CA 1.256 57.565 56.100 0.348 0.000 0.980 512 R CB -0.593 29.842 30.300 0.226 0.000 0.875 512 R HN 0.358 nan 8.270 nan 0.000 0.445 513 F N 1.682 121.677 119.950 0.075 0.000 2.126 513 F HA -0.170 4.324 4.527 -0.056 0.000 0.299 513 F C 1.875 177.653 175.800 -0.036 0.000 1.096 513 F CA 1.293 59.289 58.000 -0.006 0.000 1.255 513 F CB -0.150 38.833 39.000 -0.029 0.000 0.997 513 F HN -0.122 nan 8.300 nan 0.000 0.479 514 I N -1.174 119.387 120.570 -0.013 0.000 2.163 514 I HA -0.370 3.768 4.170 -0.055 0.000 0.243 514 I C 2.141 178.107 176.117 -0.251 0.000 1.085 514 I CA 1.536 62.706 61.300 -0.217 0.000 1.347 514 I CB -0.808 37.020 38.000 -0.287 0.000 1.044 514 I HN 0.090 nan 8.210 nan 0.000 0.408 515 Y N 0.221 120.436 120.300 -0.142 0.000 2.128 515 Y HA -0.337 4.183 4.550 -0.050 0.000 0.284 515 Y C 2.719 178.549 175.900 -0.117 0.000 1.154 515 Y CA 2.203 60.243 58.100 -0.100 0.000 1.149 515 Y CB -0.467 37.973 38.460 -0.033 0.000 0.976 515 Y HN 0.145 nan 8.280 nan 0.000 0.505 516 M N -0.351 119.259 119.600 0.017 0.000 2.159 516 M HA -0.194 4.254 4.480 -0.055 0.000 0.263 516 M C 2.240 178.439 176.300 -0.169 0.000 1.063 516 M CA 2.031 57.287 55.300 -0.074 0.000 1.110 516 M CB -0.190 32.340 32.600 -0.118 0.000 1.374 516 M HN 0.204 nan 8.290 nan 0.000 0.411 517 A N -0.210 122.385 122.820 -0.375 0.000 1.877 517 A HA -0.110 4.177 4.320 -0.055 0.000 0.216 517 A C 2.071 179.582 177.584 -0.122 0.000 1.186 517 A CA 2.000 53.810 52.037 -0.377 0.000 0.620 517 A CB -1.252 17.408 19.000 -0.567 0.000 0.822 517 A HN 0.422 nan 8.150 nan 0.000 0.443 518 V N 0.055 119.899 119.914 -0.117 0.000 2.255 518 V HA -0.320 3.767 4.120 -0.055 0.000 0.247 518 V C 2.793 178.928 176.094 0.068 0.000 1.051 518 V CA 2.506 64.788 62.300 -0.030 0.000 1.018 518 V CB -0.877 30.903 31.823 -0.072 0.000 0.641 518 V HN 0.717 nan 8.190 nan 0.000 0.445 519 Q N 0.187 120.017 119.800 0.051 0.000 2.061 519 Q HA -0.264 4.043 4.340 -0.055 0.000 0.204 519 Q C 2.121 178.157 176.000 0.061 0.000 0.984 519 Q CA 2.508 58.344 55.803 0.055 0.000 0.846 519 Q CB -0.733 28.035 28.738 0.049 0.000 0.902 519 Q HN 0.822 nan 8.270 nan 0.000 0.421 520 H N -1.407 117.649 119.070 -0.024 0.000 2.387 520 H HA -0.188 4.334 4.556 -0.056 0.000 0.299 520 H C 1.666 176.994 175.328 -0.001 0.000 1.099 520 H CA 2.020 58.051 56.048 -0.029 0.000 1.315 520 H CB -0.268 29.459 29.762 -0.059 0.000 1.380 520 H HN 0.443 nan 8.280 nan 0.000 0.513 521 Y N 0.455 120.797 120.300 0.069 0.000 2.133 521 Y HA -0.169 4.352 4.550 -0.048 0.000 0.287 521 Y C 2.281 178.161 175.900 -0.033 0.000 1.134 521 Y CA 1.818 59.927 58.100 0.016 0.000 1.133 521 Y CB -0.437 38.011 38.460 -0.021 0.000 0.987 521 Y HN 0.224 nan 8.280 nan 0.000 0.502 522 I N 0.260 120.834 120.570 0.007 0.000 2.151 522 I HA -0.360 3.777 4.170 -0.055 0.000 0.243 522 I C 2.149 178.176 176.117 -0.150 0.000 1.080 522 I CA 2.068 63.322 61.300 -0.076 0.000 1.339 522 I CB -0.478 37.523 38.000 0.001 0.000 1.039 522 I HN 0.308 nan 8.210 nan 0.000 0.409 523 E N -0.036 120.083 120.200 -0.135 0.000 2.204 523 E HA -0.172 4.145 4.350 -0.055 0.000 0.195 523 E C 2.070 178.544 176.600 -0.209 0.000 0.990 523 E CA 1.594 57.897 56.400 -0.161 0.000 0.821 523 E CB -0.072 29.527 29.700 -0.169 0.000 0.750 523 E HN 0.460 nan 8.360 nan 0.000 0.477 524 T N 0.955 115.349 114.554 -0.267 0.000 2.812 524 T HA -0.035 4.282 4.350 -0.055 0.000 0.264 524 T C 1.844 176.395 174.700 -0.249 0.000 1.042 524 T CA 0.577 62.523 62.100 -0.256 0.000 1.140 524 T CB -0.051 68.671 68.868 -0.243 0.000 0.870 524 T HN 0.093 nan 8.240 nan 0.000 0.445 525 L N 0.981 122.002 121.223 -0.337 0.000 2.083 525 L HA -0.083 4.225 4.340 -0.055 0.000 0.209 525 L C 2.298 179.071 176.870 -0.161 0.000 1.083 525 L CA 1.219 55.895 54.840 -0.274 0.000 0.752 525 L CB -0.647 41.219 42.059 -0.320 0.000 0.899 525 L HN 0.317 nan 8.230 nan 0.000 0.433 526 Q N 0.878 120.592 119.800 -0.144 0.000 2.541 526 Q HA 0.018 4.326 4.340 -0.055 0.000 0.216 526 Q C 0.649 176.597 176.000 -0.087 0.000 0.968 526 Q CA 0.425 56.170 55.803 -0.098 0.000 0.989 526 Q CB -0.461 28.225 28.738 -0.087 0.000 0.991 526 Q HN 0.487 nan 8.270 nan 0.000 0.549 527 R N 0.000 120.443 120.500 -0.096 0.000 2.786 527 R HA 0.000 4.307 4.340 -0.055 0.000 0.208 527 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 527 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 527 R HN 0.000 nan 8.270 nan 0.000 0.535