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 3pcm_1_P DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.477 122.343 122.820 -0.000 0.000 2.346 302 A HA 0.639 4.960 4.320 0.003 0.000 0.252 302 A C 0.055 177.645 177.584 0.010 0.000 1.089 302 A CA 0.925 52.965 52.037 0.006 0.000 0.797 302 A CB -0.243 18.760 19.000 0.005 0.000 1.047 302 A HN 0.874 nan 8.150 nan 0.000 0.494 303 Q N -0.118 119.691 119.800 0.015 0.000 2.416 303 Q HA 0.507 4.849 4.340 0.003 0.000 0.281 303 Q C -0.954 175.059 176.000 0.021 0.000 1.067 303 Q CA -0.160 55.652 55.803 0.014 0.000 0.809 303 Q CB 1.039 29.780 28.738 0.005 0.000 1.418 303 Q HN 0.906 nan 8.270 nan 0.000 0.411 304 D N 0.464 120.875 120.400 0.019 0.000 2.489 304 D HA 0.128 4.770 4.640 0.003 0.000 0.237 304 D C 0.507 176.806 176.300 -0.001 0.000 1.212 304 D CA 0.654 54.666 54.000 0.021 0.000 1.058 304 D CB 0.006 40.819 40.800 0.021 0.000 1.098 304 D HN 0.617 nan 8.370 nan 0.000 0.509 305 N N 0.106 118.802 118.700 -0.008 0.000 2.227 305 N HA 0.073 4.815 4.740 0.003 0.000 0.196 305 N C -0.465 174.993 175.510 -0.086 0.000 1.142 305 N CA -0.401 52.625 53.050 -0.041 0.000 0.887 305 N CB 0.747 39.214 38.487 -0.034 0.000 1.022 305 N HN 0.004 nan 8.380 nan 0.000 0.500 306 S N -0.273 115.370 115.700 -0.095 0.000 2.638 306 S HA 0.613 5.085 4.470 0.003 0.000 0.302 306 S C -0.811 173.638 174.600 -0.252 0.000 1.096 306 S CA -0.924 57.131 58.200 -0.242 0.000 0.953 306 S CB 1.993 64.957 63.200 -0.393 0.000 1.107 306 S HN 0.037 nan 8.310 nan 0.000 0.503 307 R N 0.535 120.792 120.500 -0.405 0.000 2.686 307 R HA 0.559 4.901 4.340 0.003 0.000 0.286 307 R C -1.755 174.251 176.300 -0.490 0.000 0.969 307 R CA -0.526 55.418 56.100 -0.259 0.000 0.898 307 R CB 1.062 31.268 30.300 -0.157 0.000 1.183 307 R HN 0.574 nan 8.270 nan 0.000 0.456 308 F N 0.696 120.665 119.950 0.032 0.000 2.444 308 F HA 0.308 4.836 4.527 0.002 0.000 0.342 308 F C 0.690 176.516 175.800 0.045 0.000 1.121 308 F CA -1.029 57.001 58.000 0.049 0.000 0.997 308 F CB 1.546 40.570 39.000 0.041 0.000 1.130 308 F HN 0.017 nan 8.300 nan 0.000 0.454 309 V N 5.024 125.045 119.914 0.177 0.000 2.720 309 V HA -0.125 3.997 4.120 0.003 0.000 0.307 309 V C 0.698 176.856 176.094 0.107 0.000 1.071 309 V CA -0.057 62.300 62.300 0.095 0.000 1.199 309 V CB -0.272 31.555 31.823 0.006 0.000 0.900 309 V HN 0.356 nan 8.190 nan 0.000 0.494 310 I N 5.184 125.802 120.570 0.080 0.000 2.752 310 I HA 0.092 4.263 4.170 0.003 0.000 0.287 310 I C 1.071 177.231 176.117 0.072 0.000 1.188 310 I CA 0.379 61.725 61.300 0.076 0.000 1.427 310 I CB -0.200 37.837 38.000 0.061 0.000 1.365 310 I HN 0.632 nan 8.210 nan 0.000 0.585 311 R N 3.201 123.752 120.500 0.085 0.000 2.543 311 R HA 0.028 4.369 4.340 0.003 0.000 0.277 311 R C -0.195 176.189 176.300 0.139 0.000 1.074 311 R CA -0.339 55.834 56.100 0.121 0.000 1.076 311 R CB 0.369 30.726 30.300 0.095 0.000 0.993 311 R HN 0.462 nan 8.270 nan 0.000 0.459 312 D N 2.575 123.092 120.400 0.195 0.000 2.428 312 D HA 0.067 4.708 4.640 0.003 0.000 0.221 312 D C 0.385 176.875 176.300 0.316 0.000 1.123 312 D CA -0.165 53.949 54.000 0.190 0.000 0.869 312 D CB 0.615 41.482 40.800 0.112 0.000 1.032 312 D HN 0.362 nan 8.370 nan 0.000 0.506 313 R N 2.521 123.158 120.500 0.228 0.000 2.323 313 R HA 0.093 4.435 4.340 0.003 0.000 0.198 313 R C 0.843 177.255 176.300 0.186 0.000 0.988 313 R CA 0.155 56.382 56.100 0.211 0.000 1.041 313 R CB 0.286 30.661 30.300 0.124 0.000 0.926 313 R HN 0.345 nan 8.270 nan 0.000 0.476 314 N N -0.424 118.392 118.700 0.194 0.000 2.388 314 N HA -0.096 4.645 4.740 0.003 0.000 0.176 314 N C 1.000 176.633 175.510 0.206 0.000 1.062 314 N CA 0.421 53.568 53.050 0.162 0.000 0.895 314 N CB 0.179 38.742 38.487 0.127 0.000 1.018 314 N HN 0.387 nan 8.380 nan 0.000 0.456 315 W N 2.133 123.444 121.300 0.019 0.000 2.481 315 W HA 0.002 4.663 4.660 0.000 0.000 0.293 315 W C 0.414 176.874 176.519 -0.097 0.000 1.201 315 W CA 0.723 58.034 57.345 -0.057 0.000 1.328 315 W CB -0.080 29.312 29.460 -0.113 0.000 1.112 315 W HN 0.001 nan 8.180 nan 0.000 0.546 316 H N 1.374 120.518 119.070 0.125 0.000 2.607 316 H HA 0.111 4.668 4.556 0.003 0.000 0.367 316 H C -1.741 173.581 175.328 -0.009 0.000 1.181 316 H CA -0.903 55.158 56.048 0.023 0.000 1.402 316 H CB 0.127 29.943 29.762 0.090 0.000 1.474 316 H HN -0.133 nan 8.280 nan 0.000 0.596 317 P HA -0.002 nan 4.420 nan 0.000 0.269 317 P C 0.064 177.424 177.300 0.100 0.000 1.209 317 P CA -0.193 62.951 63.100 0.073 0.000 0.776 317 P CB 1.111 32.858 31.700 0.079 0.000 0.876 318 K N 1.155 121.601 120.400 0.077 0.000 2.102 318 K HA 0.338 4.660 4.320 0.003 0.000 0.244 318 K C 1.499 178.141 176.600 0.070 0.000 1.021 318 K CA -0.436 55.894 56.287 0.071 0.000 0.913 318 K CB 0.485 33.019 32.500 0.057 0.000 1.062 318 K HN 0.421 nan 8.250 nan 0.000 0.485 319 A N 1.063 123.915 122.820 0.054 0.000 1.873 319 A HA -0.099 4.222 4.320 0.003 0.000 0.215 319 A C 0.818 178.424 177.584 0.036 0.000 1.186 319 A CA 1.065 53.128 52.037 0.044 0.000 0.616 319 A CB -0.192 18.825 19.000 0.028 0.000 0.823 319 A HN 0.406 nan 8.150 nan 0.000 0.442 320 L N 1.994 123.235 121.223 0.031 0.000 2.270 320 L HA 0.429 4.771 4.340 0.003 0.000 0.286 320 L C -0.035 176.858 176.870 0.038 0.000 1.059 320 L CA 0.611 55.463 54.840 0.021 0.000 0.839 320 L CB 0.610 42.676 42.059 0.012 0.000 1.221 320 L HN 0.244 nan 8.230 nan 0.000 0.431 321 T N 2.808 117.394 114.554 0.054 0.000 3.141 321 T HA 0.411 4.762 4.350 0.003 0.000 0.377 321 T C -1.934 172.818 174.700 0.086 0.000 1.258 321 T CA -1.593 60.559 62.100 0.086 0.000 1.263 321 T CB 0.927 69.878 68.868 0.139 0.000 1.066 321 T HN 0.379 nan 8.240 nan 0.000 0.546 322 P HA -0.127 nan 4.420 nan 0.000 0.217 322 P C 0.971 178.302 177.300 0.051 0.000 1.148 322 P CA 1.133 64.251 63.100 0.031 0.000 0.834 322 P CB 0.181 31.889 31.700 0.014 0.000 0.783 323 D N -2.104 118.344 120.400 0.080 0.000 2.218 323 D HA -0.149 4.492 4.640 0.003 0.000 0.204 323 D C 0.596 176.997 176.300 0.168 0.000 0.976 323 D CA 0.899 54.950 54.000 0.087 0.000 0.853 323 D CB -0.635 40.209 40.800 0.074 0.000 0.939 323 D HN 0.230 nan 8.370 nan 0.000 0.481 324 Y N 2.586 122.923 120.300 0.062 0.000 2.714 324 Y HA 0.161 4.713 4.550 0.003 0.000 0.333 324 Y C 1.091 177.040 175.900 0.082 0.000 1.220 324 Y CA -1.077 57.099 58.100 0.127 0.000 1.513 324 Y CB -0.480 38.068 38.460 0.147 0.000 1.435 324 Y HN -0.231 nan 8.280 nan 0.000 0.489 325 K N 1.095 121.538 120.400 0.071 0.000 2.107 325 K HA -0.217 4.105 4.320 0.003 0.000 0.211 325 K C 1.634 178.136 176.600 -0.163 0.000 1.049 325 K CA 2.215 58.470 56.287 -0.053 0.000 0.927 325 K CB -0.115 32.362 32.500 -0.037 0.000 0.714 325 K HN 0.471 nan 8.250 nan 0.000 0.452 326 T N 0.812 115.197 114.554 -0.283 0.000 2.929 326 T HA -0.107 4.245 4.350 0.003 0.000 0.271 326 T C 1.970 176.464 174.700 -0.344 0.000 1.085 326 T CA 1.529 63.455 62.100 -0.290 0.000 1.125 326 T CB -0.195 68.549 68.868 -0.205 0.000 0.874 326 T HN 0.431 nan 8.240 nan 0.000 0.494 327 S N 0.756 116.154 115.700 -0.503 0.000 2.481 327 S HA 0.052 4.523 4.470 0.003 0.000 0.231 327 S C 1.968 176.480 174.600 -0.145 0.000 0.996 327 S CA 0.254 58.271 58.200 -0.305 0.000 0.942 327 S CB -0.642 62.398 63.200 -0.267 0.000 0.768 327 S HN 0.512 nan 8.310 nan 0.000 0.520 328 I N 1.776 122.270 120.570 -0.128 0.000 2.163 328 I HA -0.153 4.018 4.170 0.003 0.000 0.243 328 I C 2.860 178.943 176.117 -0.055 0.000 1.085 328 I CA 1.573 62.832 61.300 -0.069 0.000 1.347 328 I CB -0.432 37.534 38.000 -0.056 0.000 1.044 328 I HN 0.498 nan 8.210 nan 0.000 0.408 329 A N 0.048 122.831 122.820 -0.061 0.000 2.195 329 A HA 0.106 4.427 4.320 0.003 0.000 0.210 329 A C 1.707 179.266 177.584 -0.041 0.000 1.165 329 A CA 0.118 52.129 52.037 -0.044 0.000 0.806 329 A CB -0.112 18.865 19.000 -0.038 0.000 0.847 329 A HN 0.321 nan 8.150 nan 0.000 0.482 330 R N 0.704 121.171 120.500 -0.055 0.000 2.609 330 R HA 0.186 4.527 4.340 0.003 0.000 0.326 330 R C -0.522 175.759 176.300 -0.032 0.000 1.090 330 R CA 0.416 56.490 56.100 -0.044 0.000 1.072 330 R CB 0.250 30.519 30.300 -0.052 0.000 1.330 330 R HN 0.449 nan 8.270 nan 0.000 0.572 331 S N 0.124 115.808 115.700 -0.027 0.000 2.521 331 S HA 0.575 5.047 4.470 0.003 0.000 0.295 331 S C -2.641 171.956 174.600 -0.006 0.000 1.098 331 S CA -1.780 56.413 58.200 -0.012 0.000 0.999 331 S CB 2.168 65.360 63.200 -0.013 0.000 1.034 331 S HN -0.122 nan 8.310 nan 0.000 0.483 332 P HA 0.361 nan 4.420 nan 0.000 0.268 332 P C 0.310 177.612 177.300 0.003 0.000 1.205 332 P CA -0.563 62.538 63.100 0.002 0.000 0.771 332 P CB 0.509 32.212 31.700 0.006 0.000 0.858 333 R N 0.410 120.911 120.500 0.002 0.000 2.265 333 R HA 0.121 4.463 4.340 0.003 0.000 0.194 333 R C 0.532 176.836 176.300 0.006 0.000 0.931 333 R CA 0.494 56.596 56.100 0.004 0.000 1.032 333 R CB 0.161 30.462 30.300 0.001 0.000 0.980 333 R HN 0.575 nan 8.270 nan 0.000 0.497 334 Q N 0.284 120.088 119.800 0.006 0.000 2.227 334 Q HA 0.429 4.771 4.340 0.003 0.000 0.245 334 Q C -0.366 175.640 176.000 0.011 0.000 0.926 334 Q CA -0.404 55.404 55.803 0.008 0.000 0.895 334 Q CB 1.453 30.195 28.738 0.007 0.000 1.230 334 Q HN 0.055 nan 8.270 nan 0.000 0.450 335 A N 2.304 125.131 122.820 0.012 0.000 2.445 335 A HA 0.264 4.585 4.320 0.003 0.000 0.242 335 A C 0.165 177.758 177.584 0.015 0.000 1.075 335 A CA -0.328 51.718 52.037 0.015 0.000 0.777 335 A CB 0.040 19.049 19.000 0.016 0.000 1.013 335 A HN 0.680 nan 8.150 nan 0.000 0.493 336 L N 1.730 122.963 121.223 0.016 0.000 2.467 336 L HA 0.173 4.514 4.340 0.003 0.000 0.270 336 L C -0.158 176.722 176.870 0.016 0.000 1.205 336 L CA -0.368 54.482 54.840 0.015 0.000 0.828 336 L CB 0.547 42.617 42.059 0.017 0.000 1.101 336 L HN 0.413 nan 8.230 nan 0.000 0.479 337 V N 1.922 121.845 119.914 0.015 0.000 2.364 337 V HA 0.154 4.275 4.120 0.003 0.000 0.272 337 V C 0.305 176.410 176.094 0.018 0.000 1.036 337 V CA -0.394 61.916 62.300 0.016 0.000 0.880 337 V CB 1.276 33.108 31.823 0.014 0.000 0.991 337 V HN 0.795 nan 8.190 nan 0.000 0.460 338 S N 6.581 122.293 115.700 0.021 0.000 2.565 338 S HA 0.658 5.130 4.470 0.003 0.000 0.276 338 S C -0.111 174.504 174.600 0.024 0.000 1.326 338 S CA -0.313 57.902 58.200 0.024 0.000 1.045 338 S CB 0.575 63.791 63.200 0.027 0.000 0.918 338 S HN 0.721 nan 8.310 nan 0.000 0.505 339 I N 0.016 120.602 120.570 0.027 0.000 2.769 339 I HA 0.647 4.818 4.170 0.003 0.000 0.298 339 I C -2.591 173.546 176.117 0.034 0.000 1.128 339 I CA -2.539 58.777 61.300 0.027 0.000 1.031 339 I CB 1.762 39.776 38.000 0.023 0.000 1.235 339 I HN 0.374 nan 8.210 nan 0.000 0.423 340 P HA 0.204 nan 4.420 nan 0.000 0.272 340 P C -1.147 176.180 177.300 0.045 0.000 1.230 340 P CA -0.149 62.975 63.100 0.040 0.000 0.788 340 P CB 0.740 32.462 31.700 0.036 0.000 0.949 341 Q N 0.466 120.299 119.800 0.056 0.000 2.288 341 Q HA 0.388 4.729 4.340 0.003 0.000 0.254 341 Q C 0.448 176.482 176.000 0.057 0.000 0.932 341 Q CA -0.159 55.686 55.803 0.070 0.000 0.902 341 Q CB 0.915 29.718 28.738 0.107 0.000 1.203 341 Q HN 0.626 nan 8.270 nan 0.000 0.415 342 S N 1.087 116.819 115.700 0.054 0.000 2.851 342 S HA 0.393 4.864 4.470 0.003 0.000 0.317 342 S C 0.640 175.270 174.600 0.049 0.000 1.144 342 S CA -0.882 57.344 58.200 0.043 0.000 0.862 342 S CB 0.420 63.639 63.200 0.031 0.000 1.259 342 S HN 0.745 nan 8.310 nan 0.000 0.564 343 I N 1.197 121.789 120.570 0.037 0.000 2.454 343 I HA -0.139 4.033 4.170 0.003 0.000 0.254 343 I C 2.097 178.234 176.117 0.034 0.000 1.156 343 I CA 1.374 62.697 61.300 0.037 0.000 1.433 343 I CB -0.335 37.679 38.000 0.024 0.000 1.082 343 I HN 0.718 nan 8.210 nan 0.000 0.432 344 S N 0.557 116.274 115.700 0.027 0.000 2.368 344 S HA -0.195 4.276 4.470 0.003 0.000 0.225 344 S C 1.711 176.321 174.600 0.017 0.000 1.030 344 S CA 1.796 60.008 58.200 0.019 0.000 0.999 344 S CB -0.146 63.063 63.200 0.015 0.000 0.844 344 S HN 0.522 nan 8.310 nan 0.000 0.459 345 E N 0.219 120.436 120.200 0.028 0.000 2.190 345 E HA 0.014 4.366 4.350 0.003 0.000 0.191 345 E C 2.154 178.770 176.600 0.027 0.000 0.978 345 E CA 1.155 57.567 56.400 0.020 0.000 0.839 345 E CB -0.357 29.364 29.700 0.034 0.000 0.787 345 E HN 0.616 nan 8.360 nan 0.000 0.473 346 T N -1.527 113.087 114.554 0.101 0.000 3.129 346 T HA 0.064 4.416 4.350 0.003 0.000 0.251 346 T C 0.769 175.573 174.700 0.174 0.000 1.117 346 T CA 0.321 62.559 62.100 0.230 0.000 1.034 346 T CB -0.515 68.527 68.868 0.289 0.000 0.968 346 T HN 0.134 nan 8.240 nan 0.000 0.526 347 T N -1.985 112.609 114.554 0.066 0.000 2.940 347 T HA 0.806 5.158 4.350 0.003 0.000 0.288 347 T C -0.010 174.686 174.700 -0.007 0.000 1.045 347 T CA -0.507 61.617 62.100 0.039 0.000 1.018 347 T CB 1.964 70.848 68.868 0.026 0.000 1.151 347 T HN 0.549 nan 8.240 nan 0.000 0.529 348 G N 0.435 109.224 108.800 -0.018 0.000 2.466 348 G HA2 0.608 4.569 3.960 0.003 0.000 0.291 348 G HA3 0.608 4.569 3.960 0.003 0.000 0.291 348 G C -3.178 171.668 174.900 -0.090 0.000 1.460 348 G CA -1.097 43.979 45.100 -0.040 0.000 0.791 348 G HN 0.777 nan 8.290 nan 0.000 0.505 349 P HA 0.224 nan 4.420 nan 0.000 0.272 349 P C -0.945 176.067 177.300 -0.479 0.000 1.223 349 P CA -0.424 62.432 63.100 -0.406 0.000 0.784 349 P CB 0.958 32.248 31.700 -0.683 0.000 0.923 350 N N 1.630 120.025 118.700 -0.508 0.000 2.407 350 N HA 0.190 4.931 4.740 0.003 0.000 0.277 350 N C -0.769 174.491 175.510 -0.416 0.000 0.995 350 N CA -0.433 52.431 53.050 -0.311 0.000 0.903 350 N CB 0.524 38.926 38.487 -0.142 0.000 1.218 350 N HN 0.148 nan 8.380 nan 0.000 0.487 351 F N 1.431 121.398 119.950 0.027 0.000 2.639 351 F HA 0.244 4.772 4.527 0.002 0.000 0.300 351 F C 2.033 177.870 175.800 0.061 0.000 1.109 351 F CA -0.320 57.716 58.000 0.059 0.000 1.335 351 F CB 0.290 39.365 39.000 0.125 0.000 1.014 351 F HN 0.419 nan 8.300 nan 0.000 0.537 352 S N -0.692 115.016 115.700 0.013 0.000 2.419 352 S HA -0.231 4.240 4.470 0.003 0.000 0.235 352 S C 1.213 175.682 174.600 -0.218 0.000 1.019 352 S CA 1.517 59.627 58.200 -0.149 0.000 0.982 352 S CB -0.506 62.463 63.200 -0.385 0.000 0.789 352 S HN 0.593 nan 8.310 nan 0.000 0.490 353 H N -0.702 118.458 119.070 0.150 0.000 2.549 353 H HA 0.372 4.930 4.556 0.003 0.000 0.279 353 H C -0.042 175.330 175.328 0.074 0.000 1.018 353 H CA -0.620 55.489 56.048 0.101 0.000 1.175 353 H CB 0.169 29.961 29.762 0.050 0.000 1.485 353 H HN 0.156 nan 8.280 nan 0.000 0.543 354 L N 1.528 122.829 121.223 0.131 0.000 2.426 354 L HA 0.267 4.609 4.340 0.003 0.000 0.271 354 L C 0.905 177.643 176.870 -0.219 0.000 1.169 354 L CA -0.027 54.746 54.840 -0.112 0.000 0.836 354 L CB 0.693 42.585 42.059 -0.279 0.000 1.112 354 L HN 0.188 nan 8.230 nan 0.000 0.465 355 G N 4.875 113.552 108.800 -0.206 0.000 2.639 355 G HA2 0.286 4.247 3.960 0.003 0.000 0.312 355 G HA3 0.286 4.247 3.960 0.003 0.000 0.312 355 G C -0.614 174.183 174.900 -0.170 0.000 0.911 355 G CA -0.384 44.657 45.100 -0.098 0.000 1.410 355 G HN 0.434 nan 8.290 nan 0.000 0.469 356 F N 1.864 121.834 119.950 0.033 0.000 2.438 356 F HA 0.399 4.928 4.527 0.003 0.000 0.356 356 F C 1.427 177.238 175.800 0.017 0.000 1.099 356 F CA -0.243 57.774 58.000 0.028 0.000 1.185 356 F CB 1.227 40.239 39.000 0.020 0.000 1.115 356 F HN 0.471 nan 8.300 nan 0.000 0.526 357 G N 1.367 110.274 108.800 0.179 0.000 2.614 357 G HA2 0.316 4.277 3.960 0.003 0.000 0.239 357 G HA3 0.316 4.277 3.960 0.003 0.000 0.239 357 G C 0.866 175.819 174.900 0.088 0.000 1.240 357 G CA -0.116 45.038 45.100 0.090 0.000 0.842 357 G HN 0.925 nan 8.290 nan 0.000 0.584 358 A N 0.370 123.151 122.820 -0.065 0.000 1.978 358 A HA -0.073 4.249 4.320 0.003 0.000 0.220 358 A C 1.523 179.080 177.584 -0.044 0.000 1.170 358 A CA 1.391 53.331 52.037 -0.160 0.000 0.636 358 A CB -0.295 18.455 19.000 -0.417 0.000 0.810 358 A HN 0.646 nan 8.150 nan 0.000 0.448 359 H N -0.879 118.314 119.070 0.204 0.000 2.469 359 H HA 0.176 4.734 4.556 0.003 0.000 0.286 359 H C 0.173 175.637 175.328 0.226 0.000 1.106 359 H CA -0.324 55.827 56.048 0.171 0.000 1.055 359 H CB -0.029 29.775 29.762 0.071 0.000 1.618 359 H HN 0.385 nan 8.280 nan 0.000 0.559 360 D N 0.275 120.932 120.400 0.429 0.000 2.182 360 D HA -0.146 4.496 4.640 0.003 0.000 0.201 360 D C 1.764 178.331 176.300 0.446 0.000 0.986 360 D CA 1.316 55.546 54.000 0.383 0.000 0.847 360 D CB -0.051 40.988 40.800 0.398 0.000 0.942 360 D HN 0.774 nan 8.370 nan 0.000 0.467 361 H N -2.576 116.651 119.070 0.262 0.000 2.551 361 H HA 0.243 4.800 4.556 0.002 0.000 0.271 361 H C -0.202 175.346 175.328 0.367 0.000 0.984 361 H CA -0.332 55.927 56.048 0.352 0.000 1.164 361 H CB 0.350 30.129 29.762 0.027 0.000 1.437 361 H HN -0.200 nan 8.280 nan 0.000 0.550 362 D N 1.222 121.540 120.400 -0.137 0.000 2.462 362 D HA 0.084 4.725 4.640 0.003 0.000 0.249 362 D C 0.412 176.724 176.300 0.021 0.000 1.117 362 D CA -0.577 53.341 54.000 -0.135 0.000 0.900 362 D CB 0.950 41.557 40.800 -0.322 0.000 1.039 362 D HN 0.225 nan 8.370 nan 0.000 0.516 363 L N 3.002 124.276 121.223 0.085 0.000 2.549 363 L HA -0.042 4.300 4.340 0.003 0.000 0.229 363 L C 1.924 178.881 176.870 0.145 0.000 1.158 363 L CA 0.560 55.443 54.840 0.071 0.000 0.842 363 L CB -0.215 41.889 42.059 0.075 0.000 0.952 363 L HN 0.411 nan 8.230 nan 0.000 0.452 364 L N -1.626 119.668 121.223 0.119 0.000 2.249 364 L HA 0.012 4.354 4.340 0.003 0.000 0.207 364 L C 1.848 178.751 176.870 0.056 0.000 1.090 364 L CA 1.510 56.417 54.840 0.111 0.000 0.802 364 L CB -0.123 41.973 42.059 0.061 0.000 0.947 364 L HN 0.185 nan 8.230 nan 0.000 0.453 365 L N -1.069 120.143 121.223 -0.018 0.000 2.642 365 L HA 0.126 4.467 4.340 0.003 0.000 0.233 365 L C 1.613 178.486 176.870 0.006 0.000 1.077 365 L CA 0.258 55.046 54.840 -0.086 0.000 0.879 365 L CB -0.301 41.526 42.059 -0.385 0.000 1.151 365 L HN 0.301 nan 8.230 nan 0.000 0.495 366 N N 0.639 119.382 118.700 0.072 0.000 2.550 366 N HA -0.150 4.592 4.740 0.003 0.000 0.186 366 N C 0.449 176.047 175.510 0.147 0.000 1.110 366 N CA 0.453 53.587 53.050 0.139 0.000 0.912 366 N CB -0.169 38.412 38.487 0.157 0.000 0.968 366 N HN 0.175 nan 8.380 nan 0.000 0.448 372 L N 1.508 122.763 121.223 0.053 0.000 2.317 372 L HA 0.687 5.029 4.340 0.003 0.000 0.281 372 L C -1.903 175.004 176.870 0.060 0.000 1.024 372 L CA -2.034 52.839 54.840 0.055 0.000 0.810 372 L CB 1.490 43.567 42.059 0.030 0.000 1.240 372 L HN 0.330 nan 8.230 nan 0.000 0.427 373 P HA 0.202 nan 4.420 nan 0.000 0.270 373 P C -0.719 176.563 177.300 -0.030 0.000 1.223 373 P CA 0.036 63.166 63.100 0.048 0.000 0.785 373 P CB 0.478 32.224 31.700 0.076 0.000 0.923 374 I N 0.760 121.286 120.570 -0.075 0.000 2.385 374 I HA 0.660 4.831 4.170 0.003 0.000 0.294 374 I C 0.924 176.950 176.117 -0.151 0.000 0.988 374 I CA 0.393 61.642 61.300 -0.086 0.000 1.265 374 I CB 1.089 39.050 38.000 -0.064 0.000 1.388 374 I HN 0.600 nan 8.210 nan 0.000 0.480 375 G N 4.409 113.133 108.800 -0.126 0.000 2.369 375 G HA2 0.007 3.968 3.960 0.003 0.000 0.307 375 G HA3 0.007 3.968 3.960 0.003 0.000 0.307 375 G C -1.427 173.405 174.900 -0.114 0.000 1.327 375 G CA -1.010 43.998 45.100 -0.153 0.000 0.963 375 G HN 0.539 nan 8.290 nan 0.000 0.590 376 E N 0.745 120.873 120.200 -0.119 0.000 2.265 376 E HA 0.287 4.639 4.350 0.003 0.000 0.272 376 E C 0.406 176.972 176.600 -0.057 0.000 1.067 376 E CA -0.043 56.309 56.400 -0.078 0.000 0.900 376 E CB 0.778 30.425 29.700 -0.089 0.000 1.017 376 E HN 0.365 nan 8.360 nan 0.000 0.431 377 R N 3.302 123.789 120.500 -0.021 0.000 2.442 377 R HA 0.354 4.695 4.340 0.003 0.000 0.291 377 R C 0.235 176.565 176.300 0.051 0.000 1.069 377 R CA 0.096 56.202 56.100 0.011 0.000 1.022 377 R CB 0.105 30.413 30.300 0.014 0.000 0.976 377 R HN 0.539 nan 8.270 nan 0.000 0.443 378 I N -1.121 119.502 120.570 0.089 0.000 3.006 378 I HA 0.509 4.681 4.170 0.003 0.000 0.306 378 I C -0.954 175.275 176.117 0.187 0.000 1.250 378 I CA -1.211 60.186 61.300 0.161 0.000 0.996 378 I CB 2.029 40.178 38.000 0.249 0.000 1.261 378 I HN 0.409 nan 8.210 nan 0.000 0.442 379 I N 4.015 124.710 120.570 0.207 0.000 2.377 379 I HA 0.466 4.637 4.170 0.003 0.000 0.293 379 I C -0.734 175.563 176.117 0.299 0.000 0.987 379 I CA -1.035 60.395 61.300 0.216 0.000 1.185 379 I CB 2.009 40.093 38.000 0.140 0.000 1.341 379 I HN 0.317 nan 8.210 nan 0.000 0.455 380 V N 6.271 126.406 119.914 0.369 0.000 2.357 380 V HA 0.774 4.895 4.120 0.003 0.000 0.284 380 V C 0.084 176.414 176.094 0.393 0.000 1.018 380 V CA -0.293 62.279 62.300 0.454 0.000 0.841 380 V CB 1.130 33.288 31.823 0.557 0.000 0.991 380 V HN 0.844 nan 8.190 nan 0.000 0.437 381 A N 3.627 126.552 122.820 0.175 0.000 2.527 381 A HA 1.086 5.407 4.320 0.003 0.000 0.293 381 A C -0.025 177.366 177.584 -0.322 0.000 1.117 381 A CA -0.088 51.829 52.037 -0.200 0.000 0.723 381 A CB 2.238 21.189 19.000 -0.082 0.000 1.313 381 A HN 1.528 nan 8.150 nan 0.000 0.411 382 G N -0.440 107.973 108.800 -0.646 0.000 2.323 382 G HA2 0.512 4.474 3.960 0.003 0.000 0.291 382 G HA3 0.512 4.474 3.960 0.003 0.000 0.291 382 G C -1.551 173.208 174.900 -0.236 0.000 1.278 382 G CA -0.592 44.336 45.100 -0.286 0.000 0.860 382 G HN 0.814 nan 8.290 nan 0.000 0.504 383 R N -0.940 119.492 120.500 -0.114 0.000 2.750 383 R HA 0.697 5.039 4.340 0.003 0.000 0.281 383 R C -1.319 174.940 176.300 -0.069 0.000 0.972 383 R CA -0.632 55.308 56.100 -0.267 0.000 0.912 383 R CB 2.340 32.290 30.300 -0.583 0.000 1.187 383 R HN 0.429 nan 8.270 nan 0.000 0.464 384 V N 4.855 124.740 119.914 -0.048 0.000 2.370 384 V HA 0.435 4.556 4.120 0.003 0.000 0.283 384 V C -0.106 175.954 176.094 -0.057 0.000 1.023 384 V CA -0.508 61.781 62.300 -0.019 0.000 0.857 384 V CB 1.233 33.076 31.823 0.034 0.000 0.985 384 V HN 0.593 nan 8.190 nan 0.000 0.443 385 V N 1.495 121.378 119.914 -0.051 0.000 3.130 385 V HA 0.848 4.970 4.120 0.003 0.000 0.310 385 V C -0.804 175.289 176.094 -0.002 0.000 1.158 385 V CA -0.866 61.415 62.300 -0.032 0.000 1.029 385 V CB 2.312 34.104 31.823 -0.052 0.000 1.057 385 V HN 0.774 nan 8.190 nan 0.000 0.436 386 D N 0.684 121.103 120.400 0.031 0.000 2.437 386 D HA 0.287 4.928 4.640 0.003 0.000 0.259 386 D C 0.790 177.085 176.300 -0.008 0.000 1.118 386 D CA -0.384 53.647 54.000 0.052 0.000 1.017 386 D CB 1.231 42.111 40.800 0.135 0.000 1.120 386 D HN 0.642 nan 8.370 nan 0.000 0.541 387 Q N -1.036 118.714 119.800 -0.083 0.000 2.297 387 Q HA -0.182 4.159 4.340 0.003 0.000 0.208 387 Q C 1.068 176.897 176.000 -0.284 0.000 0.981 387 Q CA 1.394 57.058 55.803 -0.231 0.000 0.876 387 Q CB -0.392 28.146 28.738 -0.334 0.000 0.921 387 Q HN 0.539 nan 8.270 nan 0.000 0.446 388 Y N -0.924 119.367 120.300 -0.016 0.000 2.544 388 Y HA 0.130 4.682 4.550 0.003 0.000 0.286 388 Y C 1.673 177.560 175.900 -0.022 0.000 1.141 388 Y CA 0.643 58.731 58.100 -0.021 0.000 1.299 388 Y CB 0.421 38.869 38.460 -0.020 0.000 1.030 388 Y HN 0.201 nan 8.280 nan 0.000 0.543 389 G N 0.365 109.212 108.800 0.078 0.000 2.141 389 G HA2 -0.282 3.680 3.960 0.003 0.000 0.231 389 G HA3 -0.282 3.680 3.960 0.003 0.000 0.231 389 G C 0.227 175.150 174.900 0.038 0.000 0.984 389 G CA -0.018 45.102 45.100 0.034 0.000 0.660 389 G HN 0.312 nan 8.290 nan 0.000 0.525 390 K N 1.247 121.689 120.400 0.070 0.000 2.276 390 K HA 0.494 4.816 4.320 0.003 0.000 0.283 390 K C -2.345 174.270 176.600 0.025 0.000 1.044 390 K CA -1.803 54.514 56.287 0.049 0.000 0.944 390 K CB 1.333 33.874 32.500 0.069 0.000 1.012 390 K HN 0.049 nan 8.250 nan 0.000 0.472 391 P HA 0.009 nan 4.420 nan 0.000 0.271 391 P C -0.872 176.430 177.300 0.003 0.000 1.218 391 P CA -0.385 62.698 63.100 -0.028 0.000 0.780 391 P CB 0.756 32.429 31.700 -0.045 0.000 0.901 392 V N 4.828 124.743 119.914 0.000 0.000 2.257 392 V HA 0.246 4.368 4.120 0.003 0.000 0.269 392 V C -1.882 174.229 176.094 0.029 0.000 1.040 392 V CA -1.805 60.514 62.300 0.032 0.000 0.813 392 V CB 0.684 32.535 31.823 0.046 0.000 1.065 392 V HN 0.562 nan 8.190 nan 0.000 0.457 393 P HA 0.203 nan 4.420 nan 0.000 0.274 393 P C -0.027 177.297 177.300 0.041 0.000 1.237 393 P CA -0.269 62.850 63.100 0.031 0.000 0.793 393 P CB 0.288 32.004 31.700 0.028 0.000 0.977 394 N N -2.400 116.321 118.700 0.035 0.000 2.698 394 N HA -0.179 4.563 4.740 0.003 0.000 0.258 394 N C -0.194 175.365 175.510 0.082 0.000 0.978 394 N CA 0.900 53.973 53.050 0.039 0.000 0.777 394 N CB -1.774 36.728 38.487 0.026 0.000 0.907 394 N HN 0.434 nan 8.380 nan 0.000 0.543 395 T N 0.072 114.679 114.554 0.088 0.000 2.929 395 T HA 0.537 4.888 4.350 0.003 0.000 0.284 395 T C -0.325 174.458 174.700 0.138 0.000 1.014 395 T CA -0.822 61.357 62.100 0.132 0.000 1.051 395 T CB 0.917 69.847 68.868 0.105 0.000 1.028 395 T HN 0.250 nan 8.240 nan 0.000 0.485 396 L N 5.395 126.730 121.223 0.187 0.000 2.281 396 L HA 0.584 4.925 4.340 0.003 0.000 0.285 396 L C -1.019 175.908 176.870 0.095 0.000 1.074 396 L CA 0.037 54.949 54.840 0.119 0.000 0.817 396 L CB 0.585 42.621 42.059 -0.038 0.000 1.168 396 L HN 0.359 nan 8.230 nan 0.000 0.434 397 V N 5.544 125.526 119.914 0.112 0.000 2.378 397 V HA 0.486 4.607 4.120 0.003 0.000 0.288 397 V C -0.332 175.908 176.094 0.243 0.000 1.016 397 V CA -0.617 61.779 62.300 0.161 0.000 0.840 397 V CB 1.450 33.342 31.823 0.114 0.000 0.994 397 V HN 0.799 nan 8.190 nan 0.000 0.431 398 E N 5.172 125.462 120.200 0.151 0.000 2.256 398 E HA 0.844 5.196 4.350 0.003 0.000 0.267 398 E C -0.777 175.751 176.600 -0.121 0.000 0.892 398 E CA -0.838 55.620 56.400 0.096 0.000 0.775 398 E CB 2.507 32.285 29.700 0.130 0.000 1.207 398 E HN 0.730 nan 8.360 nan 0.000 0.420 399 M N 0.248 119.683 119.600 -0.275 0.000 2.520 399 M HA 0.753 5.235 4.480 0.003 0.000 0.283 399 M C -1.916 174.316 176.300 -0.114 0.000 1.237 399 M CA -0.698 54.237 55.300 -0.609 0.000 0.885 399 M CB 1.379 33.074 32.600 -1.508 0.000 1.727 399 M HN 0.604 nan 8.290 nan 0.000 0.468 400 W N 0.651 121.773 121.300 -0.297 0.000 3.118 400 W HA 0.857 5.519 4.660 0.003 0.000 0.328 400 W C -1.873 174.636 176.519 -0.015 0.000 1.239 400 W CA -0.429 56.835 57.345 -0.136 0.000 1.176 400 W CB 0.907 30.318 29.460 -0.083 0.000 1.433 400 W HN 1.178 nan 8.180 nan 0.000 0.562 401 Q N 1.369 121.256 119.800 0.145 0.000 2.804 401 Q HA 0.758 5.099 4.340 0.003 0.000 0.302 401 Q C -1.344 174.580 176.000 -0.126 0.000 0.885 401 Q CA -1.196 54.599 55.803 -0.014 0.000 0.759 401 Q CB 1.343 30.005 28.738 -0.128 0.000 1.465 401 Q HN 0.946 nan 8.270 nan 0.000 0.432 402 A N 0.976 123.428 122.820 -0.614 0.000 2.240 402 A HA 0.609 4.930 4.320 0.003 0.000 0.292 402 A C -0.202 177.259 177.584 -0.206 0.000 1.121 402 A CA -0.009 51.605 52.037 -0.704 0.000 0.851 402 A CB 0.029 18.425 19.000 -1.006 0.000 1.167 402 A HN 0.818 nan 8.150 nan 0.000 0.503 403 N N -0.862 117.742 118.700 -0.161 0.000 2.431 403 N HA 0.391 5.132 4.740 0.003 0.000 0.289 403 N C 0.927 176.252 175.510 -0.308 0.000 1.277 403 N CA 0.226 53.084 53.050 -0.319 0.000 0.972 403 N CB 0.013 38.380 38.487 -0.201 0.000 1.143 403 N HN 0.622 nan 8.380 nan 0.000 0.578 404 A N -1.212 121.393 122.820 -0.359 0.000 2.024 404 A HA -0.001 4.321 4.320 0.003 0.000 0.220 404 A C 1.835 179.345 177.584 -0.124 0.000 1.164 404 A CA 1.852 53.742 52.037 -0.246 0.000 0.643 404 A CB -1.525 17.328 19.000 -0.245 0.000 0.806 404 A HN 0.825 nan 8.150 nan 0.000 0.451 405 G N -2.388 106.371 108.800 -0.068 0.000 2.939 405 G HA2 0.381 4.343 3.960 0.003 0.000 0.210 405 G HA3 0.381 4.343 3.960 0.003 0.000 0.210 405 G C 1.058 176.066 174.900 0.180 0.000 1.160 405 G CA 0.487 45.609 45.100 0.036 0.000 0.770 405 G HN 1.649 nan 8.290 nan 0.000 0.543 406 G N -0.537 108.334 108.800 0.118 0.000 2.142 406 G HA2 -0.214 3.747 3.960 0.003 0.000 0.225 406 G HA3 -0.214 3.747 3.960 0.003 0.000 0.225 406 G C 0.165 175.280 174.900 0.357 0.000 1.015 406 G CA 0.118 45.354 45.100 0.226 0.000 0.716 406 G HN 0.656 nan 8.290 nan 0.000 0.508 407 R N -0.149 120.461 120.500 0.183 0.000 2.338 407 R HA 0.689 5.031 4.340 0.003 0.000 0.317 407 R C -0.625 175.717 176.300 0.070 0.000 0.968 407 R CA -0.994 55.246 56.100 0.234 0.000 0.849 407 R CB 0.288 30.685 30.300 0.161 0.000 1.128 407 R HN 0.148 nan 8.270 nan 0.000 0.448 408 Y N 2.376 122.768 120.300 0.153 0.000 2.334 408 Y HA 0.359 4.911 4.550 0.002 0.000 0.328 408 Y C 0.856 176.817 175.900 0.102 0.000 1.130 408 Y CA -0.400 57.752 58.100 0.086 0.000 1.163 408 Y CB 1.388 39.857 38.460 0.015 0.000 1.207 408 Y HN 0.391 nan 8.280 nan 0.000 0.471 409 R N 3.941 124.575 120.500 0.223 0.000 3.701 409 R HA 0.100 4.441 4.340 0.003 0.000 0.210 409 R C -1.245 175.143 176.300 0.148 0.000 1.598 409 R CA 0.090 56.258 56.100 0.112 0.000 1.427 409 R CB -0.573 29.701 30.300 -0.043 0.000 1.339 409 R HN 0.648 nan 8.270 nan 0.000 0.720 410 H N 1.577 120.698 119.070 0.086 0.000 2.856 410 H HA 0.150 4.708 4.556 0.003 0.000 0.355 410 H C 0.012 175.368 175.328 0.047 0.000 1.079 410 H CA -0.615 55.456 56.048 0.039 0.000 1.240 410 H CB 1.485 31.242 29.762 -0.007 0.000 1.701 410 H HN 0.253 nan 8.280 nan 0.000 0.527 411 K N 2.398 122.910 120.400 0.187 0.000 2.077 411 K HA -0.228 4.094 4.320 0.003 0.000 0.213 411 K C 1.034 177.808 176.600 0.290 0.000 1.051 411 K CA 2.301 58.697 56.287 0.182 0.000 0.929 411 K CB 0.034 32.564 32.500 0.051 0.000 0.715 411 K HN 0.587 nan 8.250 nan 0.000 0.451 412 N N 0.614 119.613 118.700 0.499 0.000 2.521 412 N HA -0.076 4.666 4.740 0.003 0.000 0.188 412 N C -0.146 175.421 175.510 0.096 0.000 1.146 412 N CA -0.175 52.967 53.050 0.153 0.000 0.893 412 N CB 0.139 38.631 38.487 0.008 0.000 0.975 412 N HN 0.114 nan 8.380 nan 0.000 0.451 413 D N 0.906 121.401 120.400 0.159 0.000 2.339 413 D HA 0.106 4.748 4.640 0.003 0.000 0.241 413 D C 0.423 176.858 176.300 0.225 0.000 1.183 413 D CA -0.162 53.968 54.000 0.218 0.000 0.859 413 D CB 0.527 41.508 40.800 0.302 0.000 1.067 413 D HN -0.104 nan 8.370 nan 0.000 0.484 414 R N 3.118 123.749 120.500 0.219 0.000 2.393 414 R HA 0.024 4.366 4.340 0.003 0.000 0.244 414 R C -0.141 176.285 176.300 0.210 0.000 0.920 414 R CA -0.529 55.674 56.100 0.173 0.000 1.076 414 R CB -0.709 29.664 30.300 0.121 0.000 1.119 414 R HN 0.472 nan 8.270 nan 0.000 0.524 415 Y N 2.759 123.135 120.300 0.127 0.000 2.712 415 Y HA -0.118 4.433 4.550 0.003 0.000 0.333 415 Y C 1.711 177.654 175.900 0.072 0.000 1.225 415 Y CA -0.424 57.719 58.100 0.072 0.000 1.499 415 Y CB 0.752 39.270 38.460 0.097 0.000 1.288 415 Y HN 0.041 nan 8.280 nan 0.000 0.575 416 L N 4.211 125.269 121.223 -0.274 0.000 2.275 416 L HA 0.127 4.468 4.340 0.003 0.000 0.215 416 L C 0.768 177.373 176.870 -0.441 0.000 1.119 416 L CA 1.109 55.768 54.840 -0.301 0.000 0.790 416 L CB -1.105 40.863 42.059 -0.152 0.000 0.919 416 L HN 0.687 nan 8.230 nan 0.000 0.443 417 A N 2.284 124.579 122.820 -0.876 0.000 2.498 417 A HA 0.422 4.744 4.320 0.003 0.000 0.239 417 A C -2.100 175.365 177.584 -0.198 0.000 1.068 417 A CA -0.960 50.794 52.037 -0.471 0.000 0.766 417 A CB -0.608 18.131 19.000 -0.435 0.000 1.003 417 A HN 0.322 nan 8.150 nan 0.000 0.497 418 P HA 0.289 nan 4.420 nan 0.000 0.274 418 P C -0.347 176.950 177.300 -0.006 0.000 1.246 418 P CA -0.281 62.795 63.100 -0.041 0.000 0.795 418 P CB 0.635 32.316 31.700 -0.032 0.000 1.006 419 L N 0.820 122.054 121.223 0.018 0.000 2.456 419 L HA 0.265 4.606 4.340 0.003 0.000 0.257 419 L C 0.914 177.799 176.870 0.026 0.000 1.162 419 L CA -0.043 54.816 54.840 0.032 0.000 0.808 419 L CB 0.236 42.322 42.059 0.044 0.000 1.136 419 L HN 0.380 nan 8.230 nan 0.000 0.466 420 D N 1.709 122.129 120.400 0.033 0.000 2.381 420 D HA 0.231 4.873 4.640 0.003 0.000 0.235 420 D C -1.876 174.474 176.300 0.084 0.000 1.068 420 D CA -2.042 51.986 54.000 0.046 0.000 0.832 420 D CB 1.935 42.745 40.800 0.018 0.000 1.101 420 D HN 0.120 nan 8.370 nan 0.000 0.515 421 P HA -0.064 nan 4.420 nan 0.000 0.223 421 P C 0.016 177.506 177.300 0.316 0.000 1.144 421 P CA 0.938 64.153 63.100 0.193 0.000 0.783 421 P CB 0.238 32.019 31.700 0.135 0.000 0.771 422 N N -2.282 116.580 118.700 0.271 0.000 2.204 422 N HA 0.177 4.918 4.740 0.003 0.000 0.219 422 N C -0.724 175.015 175.510 0.382 0.000 1.151 422 N CA -0.287 52.975 53.050 0.352 0.000 0.867 422 N CB 0.181 38.791 38.487 0.205 0.000 1.043 422 N HN 0.023 nan 8.380 nan 0.000 0.516 423 F N -0.415 119.489 119.950 -0.077 0.000 2.539 423 F HA 0.558 5.087 4.527 0.003 0.000 0.318 423 F C 0.865 176.125 175.800 -0.900 0.000 1.135 423 F CA -0.907 56.910 58.000 -0.305 0.000 0.915 423 F CB 1.421 40.316 39.000 -0.175 0.000 1.176 423 F HN -0.089 nan 8.300 nan 0.000 0.440 424 G N 1.894 109.853 108.800 -1.402 0.000 2.599 424 G HA2 0.377 4.338 3.960 0.003 0.000 0.210 424 G HA3 0.377 4.338 3.960 0.003 0.000 0.210 424 G C 0.918 175.323 174.900 -0.825 0.000 1.177 424 G CA 0.285 44.698 45.100 -1.145 0.000 0.835 424 G HN 1.729 nan 8.290 nan 0.000 0.575 425 G N -1.442 106.734 108.800 -1.042 0.000 2.145 425 G HA2 0.013 3.974 3.960 0.003 0.000 0.176 425 G HA3 0.013 3.974 3.960 0.003 0.000 0.176 425 G C -0.307 174.478 174.900 -0.192 0.000 1.013 425 G CA -0.037 44.697 45.100 -0.609 0.000 0.689 425 G HN 1.055 nan 8.290 nan 0.000 0.506 426 V N -0.459 119.347 119.914 -0.179 0.000 2.709 426 V HA 0.959 5.080 4.120 0.003 0.000 0.308 426 V C 0.561 176.633 176.094 -0.037 0.000 1.062 426 V CA -0.028 62.242 62.300 -0.050 0.000 0.901 426 V CB 1.861 33.671 31.823 -0.021 0.000 1.003 426 V HN 1.148 nan 8.190 nan 0.000 0.425 427 G N 3.378 112.151 108.800 -0.045 0.000 2.672 427 G HA2 0.904 4.866 3.960 0.003 0.000 0.292 427 G HA3 0.904 4.866 3.960 0.003 0.000 0.292 427 G C -1.342 173.686 174.900 0.213 0.000 1.375 427 G CA -0.947 44.217 45.100 0.105 0.000 0.890 427 G HN 0.926 nan 8.290 nan 0.000 0.476 428 R N -2.007 118.817 120.500 0.540 0.000 2.692 428 R HA 0.817 5.158 4.340 0.003 0.000 0.269 428 R C -0.753 175.804 176.300 0.427 0.000 1.030 428 R CA -0.663 55.741 56.100 0.506 0.000 0.882 428 R CB 1.176 31.692 30.300 0.359 0.000 1.250 428 R HN 1.635 nan 8.270 nan 0.000 0.465 429 C N -0.256 119.151 119.300 0.178 0.000 3.176 429 C HA 0.674 5.136 4.460 0.003 0.000 0.343 429 C C -1.934 172.881 174.990 -0.292 0.000 1.332 429 C CA -1.011 57.838 59.018 -0.283 0.000 1.200 429 C CB 0.804 28.316 27.740 -0.381 0.000 1.440 429 C HN 0.922 nan 8.230 nan 0.000 0.458 430 L N 2.804 123.745 121.223 -0.471 0.000 2.322 430 L HA 0.738 5.079 4.340 0.003 0.000 0.281 430 L C 1.118 177.913 176.870 -0.125 0.000 1.014 430 L CA 0.718 55.404 54.840 -0.256 0.000 0.815 430 L CB 1.956 43.776 42.059 -0.398 0.000 1.247 430 L HN 1.141 nan 8.230 nan 0.000 0.421 431 T N -0.317 114.229 114.554 -0.012 0.000 2.856 431 T HA 0.347 4.699 4.350 0.003 0.000 0.306 431 T C -0.018 174.691 174.700 0.015 0.000 1.062 431 T CA -0.631 61.495 62.100 0.044 0.000 1.083 431 T CB 0.625 69.541 68.868 0.080 0.000 0.984 431 T HN 0.639 nan 8.240 nan 0.000 0.542 432 D N 0.206 120.634 120.400 0.046 0.000 2.506 432 D HA 0.271 4.913 4.640 0.003 0.000 0.272 432 D C 1.320 177.652 176.300 0.052 0.000 1.214 432 D CA -0.798 53.228 54.000 0.043 0.000 1.067 432 D CB 0.067 40.906 40.800 0.065 0.000 1.117 432 D HN 0.401 nan 8.370 nan 0.000 0.578 433 S N -0.987 114.744 115.700 0.050 0.000 2.420 433 S HA -0.161 4.310 4.470 0.003 0.000 0.237 433 S C 0.965 175.601 174.600 0.060 0.000 1.023 433 S CA 1.220 59.448 58.200 0.047 0.000 0.991 433 S CB -0.287 62.938 63.200 0.043 0.000 0.792 433 S HN 0.529 nan 8.310 nan 0.000 0.488 434 D N -0.118 120.345 120.400 0.106 0.000 2.349 434 D HA 0.228 4.870 4.640 0.003 0.000 0.214 434 D C 1.364 177.618 176.300 -0.077 0.000 1.063 434 D CA 0.668 54.732 54.000 0.107 0.000 0.847 434 D CB 0.573 41.577 40.800 0.340 0.000 0.933 434 D HN 0.512 nan 8.370 nan 0.000 0.513 435 G N 0.852 109.612 108.800 -0.067 0.000 2.157 435 G HA2 -0.262 3.699 3.960 0.003 0.000 0.239 435 G HA3 -0.262 3.699 3.960 0.003 0.000 0.239 435 G C -0.116 174.658 174.900 -0.210 0.000 0.982 435 G CA -0.337 44.676 45.100 -0.144 0.000 0.650 435 G HN 0.239 nan 8.290 nan 0.000 0.527 436 Y N 0.374 120.699 120.300 0.041 0.000 2.304 436 Y HA 0.587 5.138 4.550 0.002 0.000 0.328 436 Y C 0.672 176.602 175.900 0.050 0.000 1.123 436 Y CA -0.249 57.856 58.100 0.008 0.000 1.218 436 Y CB 0.640 39.071 38.460 -0.048 0.000 1.207 436 Y HN 0.437 nan 8.280 nan 0.000 0.495 437 Y N -0.652 119.727 120.300 0.131 0.000 2.609 437 Y HA 0.835 5.387 4.550 0.002 0.000 0.342 437 Y C -0.881 175.028 175.900 0.015 0.000 1.058 437 Y CA -1.478 56.619 58.100 -0.004 0.000 1.055 437 Y CB 1.905 40.369 38.460 0.007 0.000 1.292 437 Y HN 0.479 nan 8.280 nan 0.000 0.476 438 S N 1.558 117.229 115.700 -0.048 0.000 2.542 438 S HA 0.739 5.211 4.470 0.003 0.000 0.276 438 S C -2.083 172.462 174.600 -0.093 0.000 1.148 438 S CA -0.688 57.494 58.200 -0.031 0.000 0.886 438 S CB 0.643 63.835 63.200 -0.014 0.000 1.109 438 S HN 0.655 nan 8.310 nan 0.000 0.458 439 F N 1.383 121.530 119.950 0.328 0.000 2.611 439 F HA 0.738 5.267 4.527 0.002 0.000 0.324 439 F C 0.501 176.409 175.800 0.180 0.000 1.061 439 F CA -0.832 57.328 58.000 0.267 0.000 0.954 439 F CB 1.948 41.100 39.000 0.253 0.000 1.301 439 F HN 0.688 nan 8.300 nan 0.000 0.482 440 R N 1.131 121.832 120.500 0.336 0.000 2.502 440 R HA 0.637 4.979 4.340 0.003 0.000 0.300 440 R C -1.157 175.258 176.300 0.193 0.000 0.984 440 R CA -0.014 56.205 56.100 0.197 0.000 0.882 440 R CB 1.935 32.288 30.300 0.089 0.000 1.180 440 R HN 0.897 nan 8.270 nan 0.000 0.444 441 T N 3.034 117.699 114.554 0.186 0.000 2.637 441 T HA 0.532 4.884 4.350 0.003 0.000 0.303 441 T C -1.297 173.468 174.700 0.107 0.000 1.288 441 T CA -0.610 61.608 62.100 0.196 0.000 1.040 441 T CB 0.868 69.856 68.868 0.200 0.000 1.644 441 T HN 0.551 nan 8.240 nan 0.000 0.480 442 I N -0.290 120.295 120.570 0.025 0.000 2.693 442 I HA 0.688 4.859 4.170 0.003 0.000 0.303 442 I C -0.305 175.708 176.117 -0.173 0.000 1.025 442 I CA -1.156 60.071 61.300 -0.121 0.000 1.086 442 I CB 1.658 39.487 38.000 -0.284 0.000 1.268 442 I HN 0.530 nan 8.210 nan 0.000 0.440 443 K N 5.264 125.530 120.400 -0.224 0.000 2.412 443 K HA 0.333 4.655 4.320 0.003 0.000 0.284 443 K C -2.270 174.118 176.600 -0.354 0.000 1.046 443 K CA -1.405 54.657 56.287 -0.376 0.000 0.999 443 K CB 0.501 32.698 32.500 -0.505 0.000 0.941 443 K HN 0.471 nan 8.250 nan 0.000 0.474 444 P HA 0.113 nan 4.420 nan 0.000 0.274 444 P C -0.367 176.802 177.300 -0.218 0.000 1.246 444 P CA -0.414 62.528 63.100 -0.264 0.000 0.795 444 P CB 0.975 32.531 31.700 -0.242 0.000 1.006 445 G N 0.759 109.478 108.800 -0.136 0.000 2.434 445 G HA2 0.556 4.518 3.960 0.003 0.000 0.330 445 G HA3 0.556 4.518 3.960 0.003 0.000 0.330 445 G C -2.757 172.190 174.900 0.077 0.000 1.155 445 G CA -1.722 43.360 45.100 -0.031 0.000 0.917 445 G HN 0.285 nan 8.290 nan 0.000 0.493 446 P HA 0.119 nan 4.420 nan 0.000 0.269 446 P C -1.333 176.211 177.300 0.407 0.000 1.217 446 P CA 0.139 63.412 63.100 0.289 0.000 0.783 446 P CB 0.368 32.225 31.700 0.261 0.000 0.898 447 Y N 2.712 123.169 120.300 0.262 0.000 2.354 447 Y HA 0.422 4.974 4.550 0.002 0.000 0.330 447 Y C -2.696 173.144 175.900 -0.100 0.000 1.011 447 Y CA -2.683 55.431 58.100 0.024 0.000 1.099 447 Y CB 1.823 40.340 38.460 0.095 0.000 1.179 447 Y HN 0.270 nan 8.280 nan 0.000 0.442 448 P HA 0.209 nan 4.420 nan 0.000 0.278 448 P C -1.244 175.608 177.300 -0.746 0.000 1.238 448 P CA 0.172 62.471 63.100 -1.335 0.000 0.794 448 P CB 1.024 31.560 31.700 -1.940 0.000 0.955 449 W N 1.245 122.157 121.300 -0.646 0.000 3.213 449 W HA 0.379 5.040 4.660 0.002 0.000 0.318 449 W C -1.000 175.397 176.519 -0.204 0.000 1.248 449 W CA -1.164 55.997 57.345 -0.308 0.000 1.187 449 W CB 0.419 29.864 29.460 -0.025 0.000 1.403 449 W HN 0.211 nan 8.180 nan 0.000 0.556 450 R N 2.779 123.218 120.500 -0.102 0.000 2.609 450 R HA 0.076 4.417 4.340 0.003 0.000 0.271 450 R C -0.141 175.938 176.300 -0.369 0.000 1.403 450 R CA 0.265 56.228 56.100 -0.227 0.000 1.138 450 R CB -0.059 30.183 30.300 -0.095 0.000 1.142 450 R HN 0.523 nan 8.270 nan 0.000 0.559 451 N N 1.036 119.313 118.700 -0.705 0.000 2.833 451 N HA 0.140 4.882 4.740 0.003 0.000 0.168 451 N C 0.517 175.774 175.510 -0.422 0.000 1.383 451 N CA 0.306 52.928 53.050 -0.713 0.000 1.103 451 N CB 0.214 37.895 38.487 -1.344 0.000 1.235 451 N HN 0.360 nan 8.380 nan 0.000 0.437 452 G N -0.381 108.160 108.800 -0.432 0.000 2.580 452 G HA2 0.324 4.285 3.960 0.003 0.000 0.278 452 G HA3 0.324 4.285 3.960 0.003 0.000 0.278 452 G C -1.845 172.909 174.900 -0.243 0.000 1.212 452 G CA -0.765 44.191 45.100 -0.241 0.000 0.939 452 G HN 0.341 nan 8.290 nan 0.000 0.513 453 P HA -0.002 nan 4.420 nan 0.000 0.226 453 P C 0.432 177.663 177.300 -0.116 0.000 1.153 453 P CA 1.022 64.048 63.100 -0.124 0.000 0.777 453 P CB 0.365 32.022 31.700 -0.072 0.000 0.794 454 N N -0.419 118.219 118.700 -0.104 0.000 2.636 454 N HA 0.072 4.813 4.740 0.003 0.000 0.287 454 N C -1.468 174.058 175.510 0.026 0.000 1.817 454 N CA -0.178 52.864 53.050 -0.014 0.000 0.842 454 N CB -0.135 38.413 38.487 0.101 0.000 1.353 454 N HN -0.278 nan 8.380 nan 0.000 0.500 455 D N 0.252 120.532 120.400 -0.200 0.000 2.210 455 D HA 0.356 4.997 4.640 0.003 0.000 0.249 455 D C -0.639 175.624 176.300 -0.062 0.000 1.078 455 D CA 0.298 54.217 54.000 -0.134 0.000 0.875 455 D CB 0.721 41.199 40.800 -0.536 0.000 1.175 455 D HN 0.226 nan 8.370 nan 0.000 0.440 456 W N 1.900 123.351 121.300 0.252 0.000 2.900 456 W HA 0.308 4.970 4.660 0.003 0.000 0.336 456 W C 0.205 176.901 176.519 0.295 0.000 1.064 456 W CA -0.890 56.619 57.345 0.273 0.000 1.237 456 W CB 1.149 30.671 29.460 0.102 0.000 1.391 456 W HN -0.101 nan 8.180 nan 0.000 0.468 457 R N 2.774 123.520 120.500 0.411 0.000 2.490 457 R HA 0.326 4.667 4.340 0.003 0.000 0.280 457 R C -2.192 174.274 176.300 0.276 0.000 1.077 457 R CA -1.963 54.235 56.100 0.164 0.000 1.065 457 R CB -0.038 30.262 30.300 0.001 0.000 1.003 457 R HN 0.106 nan 8.270 nan 0.000 0.470 458 P HA 0.048 nan 4.420 nan 0.000 0.273 458 P C -0.699 176.813 177.300 0.353 0.000 1.250 458 P CA -0.232 62.998 63.100 0.216 0.000 0.793 458 P CB 0.469 32.241 31.700 0.119 0.000 1.011 459 A N 1.973 124.957 122.820 0.273 0.000 2.511 459 A HA 0.352 4.673 4.320 0.003 0.000 0.242 459 A C 0.236 178.053 177.584 0.387 0.000 1.069 459 A CA 0.538 52.711 52.037 0.226 0.000 0.763 459 A CB -0.695 18.339 19.000 0.056 0.000 1.001 459 A HN 0.780 nan 8.150 nan 0.000 0.498 460 H N -0.229 118.891 119.070 0.083 0.000 3.037 460 H HA 0.634 5.191 4.556 0.003 0.000 0.355 460 H C -1.884 173.273 175.328 -0.285 0.000 1.263 460 H CA -1.146 54.783 56.048 -0.199 0.000 1.129 460 H CB 0.904 30.436 29.762 -0.383 0.000 1.861 460 H HN 0.463 nan 8.280 nan 0.000 0.546 461 I N 2.448 122.764 120.570 -0.423 0.000 2.465 461 I HA 0.196 4.367 4.170 0.003 0.000 0.291 461 I C -0.072 175.744 176.117 -0.502 0.000 1.014 461 I CA -0.750 60.304 61.300 -0.411 0.000 1.093 461 I CB 1.791 39.660 38.000 -0.219 0.000 1.267 461 I HN 0.448 nan 8.210 nan 0.000 0.431 462 H N 5.747 124.411 119.070 -0.678 0.000 2.646 462 H HA 0.362 4.919 4.556 0.003 0.000 0.325 462 H C -1.089 173.645 175.328 -0.991 0.000 1.075 462 H CA 0.261 55.712 56.048 -0.995 0.000 1.421 462 H CB 1.217 29.834 29.762 -1.908 0.000 1.461 462 H HN 0.298 nan 8.280 nan 0.000 0.525 463 F N 0.096 119.710 119.950 -0.560 0.000 2.561 463 F HA 0.485 5.014 4.527 0.003 0.000 0.321 463 F C 0.597 176.369 175.800 -0.045 0.000 1.065 463 F CA -0.632 57.209 58.000 -0.266 0.000 0.934 463 F CB 2.451 41.375 39.000 -0.127 0.000 1.215 463 F HN 0.550 nan 8.300 nan 0.000 0.471 464 G N 2.675 111.632 108.800 0.262 0.000 2.707 464 G HA2 0.675 4.637 3.960 0.003 0.000 0.299 464 G HA3 0.675 4.637 3.960 0.003 0.000 0.299 464 G C -1.933 173.089 174.900 0.202 0.000 1.442 464 G CA -0.455 44.801 45.100 0.261 0.000 1.009 464 G HN 0.379 nan 8.290 nan 0.000 0.515 465 I N 1.690 122.360 120.570 0.167 0.000 2.498 465 I HA 0.310 4.482 4.170 0.003 0.000 0.290 465 I C 1.263 177.446 176.117 0.111 0.000 1.032 465 I CA -0.638 60.741 61.300 0.130 0.000 1.073 465 I CB 2.187 40.253 38.000 0.110 0.000 1.251 465 I HN 0.553 nan 8.210 nan 0.000 0.426 466 S N 3.942 119.714 115.700 0.121 0.000 2.325 466 S HA 0.453 4.925 4.470 0.003 0.000 0.214 466 S C 1.116 175.776 174.600 0.099 0.000 1.031 466 S CA 0.474 58.762 58.200 0.147 0.000 0.972 466 S CB -0.735 62.630 63.200 0.275 0.000 0.908 466 S HN 1.485 nan 8.310 nan 0.000 0.453 467 G N 1.831 110.691 108.800 0.099 0.000 2.796 467 G HA2 -0.109 3.853 3.960 0.003 0.000 0.571 467 G HA3 -0.109 3.853 3.960 0.003 0.000 0.571 467 G C -2.168 172.768 174.900 0.061 0.000 1.370 467 G CA -0.285 44.853 45.100 0.064 0.000 0.856 467 G HN 0.384 nan 8.290 nan 0.000 0.538 468 P HA 0.136 nan 4.420 nan 0.000 0.237 468 P C 0.722 178.033 177.300 0.020 0.000 1.178 468 P CA 1.817 64.966 63.100 0.082 0.000 0.766 468 P CB 0.045 31.857 31.700 0.187 0.000 0.876 469 S N -1.211 114.425 115.700 -0.106 0.000 2.636 469 S HA 0.303 4.775 4.470 0.003 0.000 0.268 469 S C 0.861 175.365 174.600 -0.160 0.000 1.159 469 S CA -0.680 57.431 58.200 -0.150 0.000 0.815 469 S CB 0.064 63.105 63.200 -0.264 0.000 1.130 469 S HN -0.029 nan 8.310 nan 0.000 0.471 470 I N -1.165 119.336 120.570 -0.116 0.000 2.756 470 I HA 0.224 4.395 4.170 0.003 0.000 0.262 470 I C 1.985 178.027 176.117 -0.123 0.000 1.225 470 I CA 1.238 62.491 61.300 -0.079 0.000 1.472 470 I CB -0.587 37.392 38.000 -0.035 0.000 1.094 470 I HN 0.667 nan 8.210 nan 0.000 0.454 471 A N 1.650 124.331 122.820 -0.231 0.000 2.067 471 A HA -0.080 4.241 4.320 0.003 0.000 0.217 471 A C 2.374 179.805 177.584 -0.255 0.000 1.156 471 A CA 1.724 53.612 52.037 -0.248 0.000 0.683 471 A CB -0.922 17.887 19.000 -0.317 0.000 0.808 471 A HN 0.638 nan 8.150 nan 0.000 0.455 472 T N -2.791 111.574 114.554 -0.316 0.000 3.037 472 T HA 0.145 4.497 4.350 0.003 0.000 0.251 472 T C 0.839 175.501 174.700 -0.064 0.000 1.079 472 T CA 0.398 62.385 62.100 -0.189 0.000 1.067 472 T CB -0.339 68.391 68.868 -0.229 0.000 0.948 472 T HN 0.264 nan 8.240 nan 0.000 0.496 473 K N 1.647 122.018 120.400 -0.049 0.000 2.511 473 K HA 0.316 4.638 4.320 0.003 0.000 0.280 473 K C -0.830 175.789 176.600 0.033 0.000 1.008 473 K CA -0.261 56.035 56.287 0.015 0.000 1.050 473 K CB -0.050 32.465 32.500 0.024 0.000 0.889 473 K HN 0.338 nan 8.250 nan 0.000 0.484 474 L N 5.281 126.546 121.223 0.070 0.000 2.434 474 L HA 0.583 4.925 4.340 0.003 0.000 0.260 474 L C -1.496 175.451 176.870 0.128 0.000 0.983 474 L CA -0.593 54.303 54.840 0.093 0.000 0.820 474 L CB 1.803 43.926 42.059 0.106 0.000 1.361 474 L HN 0.779 nan 8.230 nan 0.000 0.410 475 I N 3.020 123.672 120.570 0.135 0.000 2.436 475 I HA 0.581 4.753 4.170 0.003 0.000 0.289 475 I C -0.272 175.929 176.117 0.141 0.000 1.010 475 I CA -0.152 61.250 61.300 0.170 0.000 1.098 475 I CB 2.056 40.179 38.000 0.206 0.000 1.266 475 I HN 0.655 nan 8.210 nan 0.000 0.434 476 T N 4.652 119.279 114.554 0.122 0.000 2.647 476 T HA 0.500 4.852 4.350 0.003 0.000 0.295 476 T C -1.726 172.934 174.700 -0.068 0.000 1.126 476 T CA -0.450 61.683 62.100 0.056 0.000 1.040 476 T CB 1.929 70.852 68.868 0.092 0.000 1.472 476 T HN 0.587 nan 8.240 nan 0.000 0.500 477 Q N 1.101 120.767 119.800 -0.222 0.000 2.331 477 Q HA 0.555 4.897 4.340 0.003 0.000 0.272 477 Q C -1.381 174.109 176.000 -0.850 0.000 1.062 477 Q CA -0.673 54.797 55.803 -0.555 0.000 0.806 477 Q CB 2.987 31.296 28.738 -0.714 0.000 1.312 477 Q HN 0.617 nan 8.270 nan 0.000 0.431 478 L N 2.347 122.964 121.223 -1.010 0.000 2.307 478 L HA 0.547 4.888 4.340 0.003 0.000 0.282 478 L C -1.626 174.506 176.870 -1.230 0.000 1.051 478 L CA -0.488 53.560 54.840 -1.320 0.000 0.804 478 L CB 0.548 41.725 42.059 -1.470 0.000 1.197 478 L HN 0.609 nan 8.230 nan 0.000 0.431 479 Y N 3.187 123.114 120.300 -0.622 0.000 2.562 479 Y HA 0.527 5.079 4.550 0.003 0.000 0.343 479 Y C -0.645 174.890 175.900 -0.608 0.000 1.025 479 Y CA -0.647 57.190 58.100 -0.439 0.000 1.082 479 Y CB 1.634 39.974 38.460 -0.199 0.000 1.264 479 Y HN 0.356 nan 8.280 nan 0.000 0.478 480 F N 0.245 120.191 119.950 -0.008 0.000 2.421 480 F HA 0.281 4.809 4.527 0.002 0.000 0.337 480 F C 0.476 176.293 175.800 0.030 0.000 1.105 480 F CA -1.226 56.708 58.000 -0.110 0.000 1.049 480 F CB 1.097 39.915 39.000 -0.303 0.000 1.139 480 F HN 0.435 nan 8.300 nan 0.000 0.479 481 E N 1.636 121.999 120.200 0.273 0.000 2.652 481 E HA 0.208 4.559 4.350 0.003 0.000 0.255 481 E C 1.194 177.908 176.600 0.191 0.000 0.952 481 E CA 1.117 57.653 56.400 0.227 0.000 0.947 481 E CB 0.154 30.017 29.700 0.272 0.000 0.912 481 E HN 0.929 nan 8.360 nan 0.000 0.489 482 G N 4.183 113.055 108.800 0.120 0.000 2.234 482 G HA2 -0.305 3.657 3.960 0.003 0.000 0.260 482 G HA3 -0.305 3.657 3.960 0.003 0.000 0.260 482 G C 0.137 175.074 174.900 0.062 0.000 0.987 482 G CA 0.181 45.330 45.100 0.082 0.000 0.625 482 G HN 0.741 nan 8.290 nan 0.000 0.532 483 D N 1.790 122.238 120.400 0.079 0.000 2.479 483 D HA 0.197 4.838 4.640 0.003 0.000 0.257 483 D C 0.083 176.393 176.300 0.017 0.000 1.230 483 D CA -0.784 53.249 54.000 0.055 0.000 0.912 483 D CB 1.168 42.028 40.800 0.100 0.000 1.130 483 D HN 0.268 nan 8.370 nan 0.000 0.515 484 P HA -0.087 nan 4.420 nan 0.000 0.226 484 P C 1.804 179.091 177.300 -0.021 0.000 1.153 484 P CA 0.440 63.531 63.100 -0.014 0.000 0.777 484 P CB 0.382 32.069 31.700 -0.021 0.000 0.794 485 L N -0.833 120.382 121.223 -0.013 0.000 2.141 485 L HA -0.105 4.237 4.340 0.003 0.000 0.209 485 L C 2.668 179.516 176.870 -0.038 0.000 1.094 485 L CA 0.853 55.693 54.840 -0.001 0.000 0.763 485 L CB -0.721 41.363 42.059 0.041 0.000 0.908 485 L HN -0.128 nan 8.230 nan 0.000 0.437 486 I N 0.747 121.268 120.570 -0.081 0.000 2.074 486 I HA -0.288 3.884 4.170 0.003 0.000 0.238 486 I C -0.377 175.640 176.117 -0.167 0.000 1.037 486 I CA 1.784 62.971 61.300 -0.189 0.000 1.301 486 I CB -1.807 36.080 38.000 -0.188 0.000 1.016 486 I HN 0.258 nan 8.210 nan 0.000 0.400 487 P HA -0.109 nan 4.420 nan 0.000 0.236 487 P C 1.187 178.455 177.300 -0.053 0.000 1.172 487 P CA 1.498 64.552 63.100 -0.077 0.000 0.759 487 P CB -0.081 31.589 31.700 -0.051 0.000 0.843 488 M N -2.410 117.167 119.600 -0.038 0.000 2.367 488 M HA 0.118 4.599 4.480 0.003 0.000 0.256 488 M C 0.913 177.226 176.300 0.022 0.000 1.091 488 M CA -0.077 55.223 55.300 -0.000 0.000 1.049 488 M CB -0.003 32.612 32.600 0.025 0.000 1.406 488 M HN -0.158 nan 8.290 nan 0.000 0.498 489 C N 4.087 123.383 119.300 -0.007 0.000 2.627 489 C HA 0.183 4.644 4.460 0.003 0.000 0.404 489 C C -1.022 173.974 174.990 0.010 0.000 1.340 489 C CA -1.338 57.694 59.018 0.024 0.000 1.758 489 C CB 0.380 28.066 27.740 -0.090 0.000 2.501 489 C HN 0.265 nan 8.230 nan 0.000 0.588 490 P HA -0.074 nan 4.420 nan 0.000 0.220 490 P C 1.322 178.631 177.300 0.015 0.000 1.148 490 P CA 1.479 64.639 63.100 0.099 0.000 0.803 490 P CB 0.054 31.862 31.700 0.180 0.000 0.782 491 I N -1.343 119.155 120.570 -0.121 0.000 2.233 491 I HA -0.171 4.001 4.170 0.003 0.000 0.243 491 I C 2.236 178.248 176.117 -0.176 0.000 1.093 491 I CA 1.099 62.208 61.300 -0.319 0.000 1.380 491 I CB -0.828 36.835 38.000 -0.562 0.000 1.067 491 I HN -0.207 nan 8.210 nan 0.000 0.413 492 V N 1.177 120.973 119.914 -0.198 0.000 2.287 492 V HA -0.310 3.812 4.120 0.003 0.000 0.248 492 V C 2.169 178.181 176.094 -0.135 0.000 1.053 492 V CA 1.907 64.074 62.300 -0.221 0.000 1.027 492 V CB -0.722 30.862 31.823 -0.398 0.000 0.646 492 V HN 0.405 nan 8.190 nan 0.000 0.447 493 K N 0.796 121.138 120.400 -0.097 0.000 2.574 493 K HA -0.065 4.257 4.320 0.003 0.000 0.193 493 K C 2.084 178.671 176.600 -0.021 0.000 1.035 493 K CA 1.120 57.375 56.287 -0.054 0.000 0.982 493 K CB -0.228 32.254 32.500 -0.030 0.000 0.795 493 K HN 0.681 nan 8.250 nan 0.000 0.491 494 S N 0.633 116.328 115.700 -0.008 0.000 2.453 494 S HA -0.026 4.446 4.470 0.003 0.000 0.231 494 S C 0.892 175.490 174.600 -0.002 0.000 1.005 494 S CA 0.257 58.479 58.200 0.037 0.000 0.949 494 S CB -0.323 62.930 63.200 0.088 0.000 0.774 494 S HN 0.151 nan 8.310 nan 0.000 0.510 495 I N 2.082 122.620 120.570 -0.053 0.000 2.337 495 I HA 0.301 4.473 4.170 0.003 0.000 0.291 495 I C 1.394 177.444 176.117 -0.113 0.000 1.046 495 I CA -0.343 60.889 61.300 -0.113 0.000 1.324 495 I CB 1.176 39.064 38.000 -0.187 0.000 1.409 495 I HN 0.219 nan 8.210 nan 0.000 0.494 496 A N 5.286 128.051 122.820 -0.092 0.000 2.014 496 A HA -0.126 4.195 4.320 0.003 0.000 0.218 496 A C 1.077 178.607 177.584 -0.089 0.000 1.163 496 A CA 0.842 52.840 52.037 -0.065 0.000 0.652 496 A CB -0.411 18.574 19.000 -0.024 0.000 0.808 496 A HN 0.816 nan 8.150 nan 0.000 0.449 497 N N 0.239 118.843 118.700 -0.160 0.000 2.426 497 N HA 0.240 4.981 4.740 0.003 0.000 0.257 497 N C -1.765 173.620 175.510 -0.209 0.000 1.002 497 N CA -1.929 51.021 53.050 -0.167 0.000 0.942 497 N CB 1.555 39.930 38.487 -0.185 0.000 1.112 497 N HN -0.027 nan 8.380 nan 0.000 0.499 498 P HA -0.184 nan 4.420 nan 0.000 0.216 498 P C 0.315 177.563 177.300 -0.088 0.000 1.150 498 P CA 1.410 64.457 63.100 -0.088 0.000 0.843 498 P CB 0.354 32.030 31.700 -0.040 0.000 0.787 499 E N 0.015 120.181 120.200 -0.056 0.000 2.150 499 E HA -0.071 4.280 4.350 0.003 0.000 0.193 499 E C 2.262 178.808 176.600 -0.090 0.000 0.985 499 E CA 1.341 57.760 56.400 0.031 0.000 0.814 499 E CB -0.842 28.988 29.700 0.218 0.000 0.752 499 E HN 0.232 nan 8.360 nan 0.000 0.466 500 A N 0.382 122.882 122.820 -0.533 0.000 1.897 500 A HA -0.105 4.216 4.320 0.003 0.000 0.215 500 A C 2.414 179.771 177.584 -0.379 0.000 1.181 500 A CA 0.992 52.469 52.037 -0.933 0.000 0.620 500 A CB -0.612 17.403 19.000 -1.642 0.000 0.821 500 A HN 0.138 nan 8.150 nan 0.000 0.443 501 V N 0.401 120.153 119.914 -0.271 0.000 2.324 501 V HA -0.313 3.809 4.120 0.003 0.000 0.250 501 V C 2.678 178.744 176.094 -0.046 0.000 1.060 501 V CA 2.130 64.347 62.300 -0.138 0.000 1.042 501 V CB -0.820 30.924 31.823 -0.132 0.000 0.650 501 V HN 0.549 nan 8.190 nan 0.000 0.450 502 Q N -0.400 119.381 119.800 -0.031 0.000 2.234 502 Q HA -0.250 4.091 4.340 0.003 0.000 0.206 502 Q C 2.202 178.240 176.000 0.064 0.000 0.980 502 Q CA 1.474 57.293 55.803 0.026 0.000 0.869 502 Q CB -0.383 28.377 28.738 0.036 0.000 0.912 502 Q HN 0.694 nan 8.270 nan 0.000 0.436 503 Q N -0.294 119.543 119.800 0.062 0.000 2.369 503 Q HA 0.014 4.356 4.340 0.003 0.000 0.206 503 Q C 1.561 177.644 176.000 0.138 0.000 0.963 503 Q CA 0.373 56.229 55.803 0.088 0.000 0.894 503 Q CB 0.230 29.039 28.738 0.118 0.000 0.965 503 Q HN 0.356 nan 8.270 nan 0.000 0.475 504 L N 0.295 121.615 121.223 0.162 0.000 2.592 504 L HA 0.198 4.539 4.340 0.003 0.000 0.227 504 L C 0.300 177.282 176.870 0.187 0.000 1.127 504 L CA -0.050 54.936 54.840 0.244 0.000 0.884 504 L CB 0.377 42.553 42.059 0.195 0.000 1.065 504 L HN 0.099 nan 8.230 nan 0.000 0.457 505 I N 0.786 121.460 120.570 0.173 0.000 2.304 505 I HA 0.272 4.444 4.170 0.003 0.000 0.291 505 I C 0.633 176.829 176.117 0.131 0.000 1.018 505 I CA -0.380 60.982 61.300 0.103 0.000 1.260 505 I CB 1.352 39.412 38.000 0.100 0.000 1.390 505 I HN -0.058 nan 8.210 nan 0.000 0.475 506 A N 7.829 130.654 122.820 0.009 0.000 2.388 506 A HA 0.413 4.734 4.320 0.003 0.000 0.257 506 A C -0.061 177.691 177.584 0.280 0.000 1.095 506 A CA -0.430 51.695 52.037 0.147 0.000 0.791 506 A CB 0.350 19.309 19.000 -0.068 0.000 1.029 506 A HN 0.591 nan 8.150 nan 0.000 0.489 507 K N 1.672 122.245 120.400 0.288 0.000 2.138 507 K HA 0.332 4.654 4.320 0.003 0.000 0.263 507 K C -0.612 176.073 176.600 0.142 0.000 0.965 507 K CA -0.831 55.593 56.287 0.228 0.000 0.868 507 K CB 1.886 34.460 32.500 0.124 0.000 1.083 507 K HN 0.611 nan 8.250 nan 0.000 0.443 508 L N 2.254 123.469 121.223 -0.014 0.000 2.540 508 L HA -0.017 4.325 4.340 0.003 0.000 0.276 508 L C -0.164 176.581 176.870 -0.209 0.000 1.212 508 L CA 0.842 55.432 54.840 -0.417 0.000 0.893 508 L CB 0.067 41.968 42.059 -0.263 0.000 1.138 508 L HN 0.484 nan 8.230 nan 0.000 0.491 509 D N 4.962 125.211 120.400 -0.251 0.000 2.432 509 D HA 0.179 4.821 4.640 0.003 0.000 0.265 509 D C 0.840 177.077 176.300 -0.105 0.000 1.160 509 D CA -0.362 53.570 54.000 -0.113 0.000 0.911 509 D CB 0.684 41.453 40.800 -0.053 0.000 1.052 509 D HN 0.494 nan 8.370 nan 0.000 0.508 510 M N 1.110 120.657 119.600 -0.088 0.000 2.159 510 M HA -0.109 4.372 4.480 0.003 0.000 0.263 510 M C 1.274 177.548 176.300 -0.044 0.000 1.063 510 M CA 0.943 56.203 55.300 -0.066 0.000 1.110 510 M CB -0.748 31.821 32.600 -0.051 0.000 1.374 510 M HN 0.381 nan 8.290 nan 0.000 0.411 511 N N 0.388 119.065 118.700 -0.038 0.000 2.443 511 N HA -0.146 4.595 4.740 0.003 0.000 0.184 511 N C 0.998 176.490 175.510 -0.029 0.000 1.037 511 N CA 0.932 53.965 53.050 -0.029 0.000 0.896 511 N CB -0.345 38.127 38.487 -0.025 0.000 0.959 511 N HN 0.394 nan 8.380 nan 0.000 0.442 512 N N 0.215 118.897 118.700 -0.030 0.000 2.205 512 N HA 0.162 4.904 4.740 0.003 0.000 0.201 512 N C -0.252 175.249 175.510 -0.014 0.000 1.128 512 N CA -0.190 52.846 53.050 -0.023 0.000 0.867 512 N CB 0.422 38.899 38.487 -0.018 0.000 0.996 512 N HN 0.134 nan 8.380 nan 0.000 0.503 513 A N 0.229 123.037 122.820 -0.021 0.000 2.366 513 A HA 0.330 4.651 4.320 0.003 0.000 0.249 513 A C -0.128 177.452 177.584 -0.006 0.000 1.084 513 A CA -0.168 51.861 52.037 -0.013 0.000 0.794 513 A CB 0.143 19.127 19.000 -0.028 0.000 1.034 513 A HN 0.232 nan 8.150 nan 0.000 0.491 514 N N 1.769 120.470 118.700 0.002 0.000 2.527 514 N HA 0.372 5.114 4.740 0.003 0.000 0.236 514 N C -2.848 172.662 175.510 -0.000 0.000 0.999 514 N CA -1.491 51.560 53.050 0.003 0.000 0.935 514 N CB 0.929 39.422 38.487 0.010 0.000 1.132 514 N HN 0.265 nan 8.380 nan 0.000 0.511 515 P HA -0.047 nan 4.420 nan 0.000 0.263 515 P C 0.474 177.772 177.300 -0.002 0.000 1.168 515 P CA 0.353 63.450 63.100 -0.005 0.000 0.759 515 P CB 0.366 32.063 31.700 -0.006 0.000 0.782 516 M N -0.459 119.139 119.600 -0.003 0.000 2.856 516 M HA -0.250 4.231 4.480 0.003 0.000 0.189 516 M C 0.293 176.593 176.300 0.000 0.000 0.612 516 M CA 1.349 56.648 55.300 -0.002 0.000 0.673 516 M CB -2.094 30.505 32.600 -0.002 0.000 2.440 516 M HN 0.476 nan 8.290 nan 0.000 0.437 517 D N -0.315 120.087 120.400 0.002 0.000 3.118 517 D HA 0.270 4.912 4.640 0.003 0.000 0.222 517 D C 0.183 176.488 176.300 0.010 0.000 1.470 517 D CA 1.649 55.653 54.000 0.006 0.000 1.347 517 D CB 0.862 41.667 40.800 0.009 0.000 1.221 517 D HN 0.603 nan 8.370 nan 0.000 0.326 518 C N 0.636 119.944 119.300 0.014 0.000 3.239 518 C HA 0.743 5.205 4.460 0.003 0.000 0.329 518 C C -0.146 174.858 174.990 0.023 0.000 1.252 518 C CA -1.305 57.727 59.018 0.024 0.000 1.323 518 C CB 0.223 27.986 27.740 0.038 0.000 1.663 518 C HN 0.315 nan 8.230 nan 0.000 0.487 519 L N 1.872 123.113 121.223 0.031 0.000 2.479 519 L HA 0.769 5.110 4.340 0.003 0.000 0.249 519 L C 0.693 177.586 176.870 0.038 0.000 1.178 519 L CA 0.090 54.936 54.840 0.009 0.000 0.811 519 L CB 1.121 43.184 42.059 0.006 0.000 1.187 519 L HN 1.119 nan 8.230 nan 0.000 0.480 520 A N 0.328 123.121 122.820 -0.046 0.000 2.520 520 A HA 0.697 5.019 4.320 0.003 0.000 0.298 520 A C -1.934 175.556 177.584 -0.158 0.000 1.051 520 A CA -0.369 51.679 52.037 0.020 0.000 0.690 520 A CB 1.143 20.155 19.000 0.021 0.000 1.281 520 A HN 0.472 nan 8.150 nan 0.000 0.402 521 Y N 0.173 120.562 120.300 0.149 0.000 2.446 521 Y HA 0.695 5.246 4.550 0.002 0.000 0.345 521 Y C 0.338 176.324 175.900 0.144 0.000 0.984 521 Y CA -0.462 57.735 58.100 0.162 0.000 1.058 521 Y CB 2.159 40.759 38.460 0.233 0.000 1.220 521 Y HN 0.787 nan 8.280 nan 0.000 0.455 522 R N 2.774 123.422 120.500 0.245 0.000 2.294 522 R HA 0.522 4.864 4.340 0.003 0.000 0.319 522 R C -2.178 174.281 176.300 0.265 0.000 0.984 522 R CA -0.418 55.792 56.100 0.184 0.000 0.861 522 R CB 0.342 30.704 30.300 0.103 0.000 1.104 522 R HN 0.554 nan 8.270 nan 0.000 0.451 523 F N 4.595 124.581 119.950 0.060 0.000 2.771 523 F HA 0.399 4.927 4.527 0.002 0.000 0.365 523 F C -1.281 174.564 175.800 0.075 0.000 1.169 523 F CA -1.042 56.974 58.000 0.027 0.000 1.093 523 F CB 1.036 40.004 39.000 -0.053 0.000 1.363 523 F HN 0.560 nan 8.300 nan 0.000 0.496 524 D N 6.160 126.349 120.400 -0.351 0.000 2.255 524 D HA 0.470 5.112 4.640 0.003 0.000 0.249 524 D C -0.180 175.775 176.300 -0.575 0.000 1.078 524 D CA 0.262 54.077 54.000 -0.308 0.000 0.896 524 D CB 2.185 42.887 40.800 -0.162 0.000 1.194 524 D HN 0.413 nan 8.370 nan 0.000 0.429 525 I N 1.121 121.476 120.570 -0.358 0.000 2.465 525 I HA 0.252 4.424 4.170 0.003 0.000 0.291 525 I C -0.593 175.432 176.117 -0.152 0.000 1.014 525 I CA -0.973 60.129 61.300 -0.331 0.000 1.093 525 I CB 2.212 40.055 38.000 -0.262 0.000 1.267 525 I HN -0.086 nan 8.210 nan 0.000 0.431 526 V N 6.882 126.731 119.914 -0.110 0.000 2.384 526 V HA 0.471 4.593 4.120 0.003 0.000 0.287 526 V C 0.104 176.194 176.094 -0.007 0.000 1.020 526 V CA -0.486 61.781 62.300 -0.054 0.000 0.850 526 V CB 1.576 33.364 31.823 -0.058 0.000 0.987 526 V HN 0.491 nan 8.190 nan 0.000 0.436 527 L N 3.815 125.045 121.223 0.013 0.000 2.365 527 L HA 0.624 4.965 4.340 0.003 0.000 0.267 527 L C 0.636 177.543 176.870 0.062 0.000 1.033 527 L CA -1.083 53.787 54.840 0.049 0.000 0.802 527 L CB 1.170 43.262 42.059 0.055 0.000 1.267 527 L HN 0.520 nan 8.230 nan 0.000 0.457 528 R N 0.252 120.808 120.500 0.092 0.000 2.585 528 R HA 0.111 4.452 4.340 0.003 0.000 0.275 528 R C 0.226 176.646 176.300 0.200 0.000 1.018 528 R CA -0.017 56.161 56.100 0.129 0.000 1.072 528 R CB 0.081 30.482 30.300 0.168 0.000 0.953 528 R HN 0.792 nan 8.270 nan 0.000 0.419 529 G N 1.560 110.407 108.800 0.078 0.000 2.441 529 G HA2 0.011 3.972 3.960 0.003 0.000 0.243 529 G HA3 0.011 3.972 3.960 0.003 0.000 0.243 529 G C -0.646 174.427 174.900 0.289 0.000 1.281 529 G CA -0.345 44.804 45.100 0.082 0.000 0.854 529 G HN 0.573 nan 8.290 nan 0.000 0.560 530 Q N 0.908 120.877 119.800 0.282 0.000 2.333 530 Q HA 0.532 4.874 4.340 0.003 0.000 0.265 530 Q C 0.122 176.030 176.000 -0.154 0.000 0.989 530 Q CA -0.916 54.776 55.803 -0.184 0.000 0.842 530 Q CB 0.992 29.636 28.738 -0.157 0.000 1.262 530 Q HN 0.753 nan 8.270 nan 0.000 0.451 531 R N 0.446 120.779 120.500 -0.279 0.000 2.888 531 R HA 0.788 5.129 4.340 0.003 0.000 0.266 531 R C -1.092 175.026 176.300 -0.304 0.000 1.020 531 R CA -0.831 55.092 56.100 -0.295 0.000 0.963 531 R CB 0.788 30.949 30.300 -0.231 0.000 1.197 531 R HN 0.373 nan 8.270 nan 0.000 0.481 532 K N 0.468 120.707 120.400 -0.268 0.000 2.144 532 K HA 0.299 4.621 4.320 0.003 0.000 0.270 532 K C 0.254 176.686 176.600 -0.279 0.000 1.005 532 K CA -0.145 56.008 56.287 -0.223 0.000 0.932 532 K CB 0.543 32.945 32.500 -0.163 0.000 1.021 532 K HN 0.803 nan 8.250 nan 0.000 0.462 533 T N -0.322 114.099 114.554 -0.222 0.000 2.860 533 T HA 0.493 4.845 4.350 0.003 0.000 0.299 533 T C 0.074 174.669 174.700 -0.175 0.000 1.045 533 T CA 0.153 62.114 62.100 -0.231 0.000 1.071 533 T CB 0.129 68.930 68.868 -0.111 0.000 0.985 533 T HN 1.047 nan 8.240 nan 0.000 0.537 534 H N -1.129 117.943 119.070 0.002 0.000 2.996 534 H HA 0.466 5.024 4.556 0.002 0.000 0.368 534 H C -0.324 175.081 175.328 0.128 0.000 1.185 534 H CA -2.515 53.531 56.048 -0.003 0.000 1.160 534 H CB -0.280 29.543 29.762 0.102 0.000 1.820 534 H HN 0.571 nan 8.280 nan 0.000 0.547 535 F N -0.671 119.365 119.950 0.143 0.000 2.974 535 F HA -0.276 4.253 4.527 0.003 0.000 0.245 535 F C 0.708 176.551 175.800 0.071 0.000 0.996 535 F CA 1.236 59.276 58.000 0.066 0.000 0.832 535 F CB -1.543 37.466 39.000 0.015 0.000 0.729 535 F HN 0.656 nan 8.300 nan 0.000 0.780 536 E N 0.000 120.293 120.200 0.156 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.737 29.700 0.062 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440