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 3pcd_1_M DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.006 122.812 122.820 -0.004 0.000 2.483 302 A HA 0.553 4.874 4.320 0.002 0.000 0.238 302 A C 0.451 178.038 177.584 0.006 0.000 1.070 302 A CA 0.977 53.014 52.037 0.001 0.000 0.770 302 A CB -0.429 18.571 19.000 0.000 0.000 1.008 302 A HN 1.038 nan 8.150 nan 0.000 0.497 303 Q N 0.625 120.432 119.800 0.011 0.000 2.377 303 Q HA 0.515 4.856 4.340 0.002 0.000 0.271 303 Q C -0.795 175.215 176.000 0.018 0.000 1.077 303 Q CA -0.252 55.557 55.803 0.010 0.000 0.820 303 Q CB 1.244 29.983 28.738 0.002 0.000 1.347 303 Q HN 0.869 nan 8.270 nan 0.000 0.444 304 D N 0.644 121.053 120.400 0.015 0.000 2.517 304 D HA 0.163 4.804 4.640 0.002 0.000 0.220 304 D C 0.258 176.557 176.300 -0.002 0.000 1.158 304 D CA 0.235 54.246 54.000 0.019 0.000 0.992 304 D CB 0.028 40.840 40.800 0.020 0.000 1.058 304 D HN 0.640 nan 8.370 nan 0.000 0.516 305 N N 0.085 118.778 118.700 -0.012 0.000 2.210 305 N HA 0.104 4.846 4.740 0.002 0.000 0.203 305 N C -0.330 175.126 175.510 -0.090 0.000 1.175 305 N CA -0.435 52.587 53.050 -0.046 0.000 0.894 305 N CB 0.774 39.236 38.487 -0.041 0.000 1.041 305 N HN -0.018 nan 8.380 nan 0.000 0.506 306 S N -0.131 115.511 115.700 -0.098 0.000 2.648 306 S HA 0.611 5.082 4.470 0.002 0.000 0.305 306 S C -0.706 173.745 174.600 -0.247 0.000 1.094 306 S CA -0.868 57.184 58.200 -0.246 0.000 0.983 306 S CB 1.803 64.772 63.200 -0.384 0.000 1.101 306 S HN 0.046 nan 8.310 nan 0.000 0.514 307 R N 0.525 120.779 120.500 -0.409 0.000 2.686 307 R HA 0.533 4.874 4.340 0.002 0.000 0.283 307 R C -1.784 174.251 176.300 -0.441 0.000 0.978 307 R CA -0.446 55.504 56.100 -0.250 0.000 0.897 307 R CB 1.187 31.392 30.300 -0.158 0.000 1.192 307 R HN 0.529 nan 8.270 nan 0.000 0.457 308 F N 0.474 120.438 119.950 0.023 0.000 2.469 308 F HA 0.329 4.857 4.527 0.002 0.000 0.332 308 F C 0.708 176.534 175.800 0.044 0.000 1.103 308 F CA -1.029 56.998 58.000 0.045 0.000 0.979 308 F CB 1.510 40.533 39.000 0.039 0.000 1.137 308 F HN 0.014 nan 8.300 nan 0.000 0.463 309 V N 4.953 124.980 119.914 0.189 0.000 2.617 309 V HA -0.080 4.042 4.120 0.002 0.000 0.304 309 V C 0.624 176.781 176.094 0.105 0.000 1.040 309 V CA -0.209 62.151 62.300 0.101 0.000 1.149 309 V CB -0.169 31.668 31.823 0.023 0.000 0.914 309 V HN 0.352 nan 8.190 nan 0.000 0.487 310 I N 5.377 125.994 120.570 0.078 0.000 2.710 310 I HA 0.075 4.246 4.170 0.002 0.000 0.286 310 I C 1.090 177.250 176.117 0.072 0.000 1.181 310 I CA 0.436 61.780 61.300 0.074 0.000 1.430 310 I CB -0.290 37.745 38.000 0.060 0.000 1.367 310 I HN 0.632 nan 8.210 nan 0.000 0.577 311 R N 3.319 123.870 120.500 0.084 0.000 2.590 311 R HA 0.015 4.357 4.340 0.002 0.000 0.274 311 R C -0.094 176.291 176.300 0.142 0.000 1.061 311 R CA -0.317 55.859 56.100 0.126 0.000 1.081 311 R CB 0.365 30.717 30.300 0.087 0.000 0.984 311 R HN 0.469 nan 8.270 nan 0.000 0.448 312 D N 2.505 123.021 120.400 0.194 0.000 2.441 312 D HA 0.062 4.703 4.640 0.002 0.000 0.221 312 D C 0.351 176.848 176.300 0.328 0.000 1.156 312 D CA -0.115 53.995 54.000 0.183 0.000 0.896 312 D CB 0.565 41.418 40.800 0.088 0.000 1.028 312 D HN 0.351 nan 8.370 nan 0.000 0.509 313 R N 2.366 123.009 120.500 0.238 0.000 2.323 313 R HA 0.098 4.440 4.340 0.002 0.000 0.198 313 R C 0.899 177.317 176.300 0.196 0.000 0.988 313 R CA 0.172 56.409 56.100 0.228 0.000 1.041 313 R CB 0.294 30.674 30.300 0.134 0.000 0.926 313 R HN 0.315 nan 8.270 nan 0.000 0.476 314 N N -0.630 118.188 118.700 0.196 0.000 2.322 314 N HA -0.087 4.655 4.740 0.002 0.000 0.181 314 N C 0.831 176.462 175.510 0.202 0.000 1.088 314 N CA 0.361 53.508 53.050 0.160 0.000 0.885 314 N CB 0.234 38.796 38.487 0.124 0.000 1.013 314 N HN 0.390 nan 8.380 nan 0.000 0.472 315 W N 1.936 123.239 121.300 0.006 0.000 2.480 315 W HA 0.013 4.673 4.660 0.000 0.000 0.299 315 W C 0.366 176.806 176.519 -0.131 0.000 1.187 315 W CA 0.715 58.009 57.345 -0.085 0.000 1.347 315 W CB -0.144 29.227 29.460 -0.148 0.000 1.121 315 W HN -0.013 nan 8.180 nan 0.000 0.533 316 H N 1.508 120.684 119.070 0.177 0.000 2.679 316 H HA 0.104 4.662 4.556 0.003 0.000 0.369 316 H C -1.748 173.589 175.328 0.015 0.000 1.178 316 H CA -0.834 55.252 56.048 0.063 0.000 1.419 316 H CB 0.027 29.856 29.762 0.111 0.000 1.458 316 H HN -0.112 nan 8.280 nan 0.000 0.605 317 P HA 0.020 nan 4.420 nan 0.000 0.272 317 P C 0.115 177.479 177.300 0.107 0.000 1.223 317 P CA -0.317 62.830 63.100 0.078 0.000 0.784 317 P CB 1.158 32.903 31.700 0.076 0.000 0.923 318 K N 1.126 121.574 120.400 0.081 0.000 2.118 318 K HA 0.298 4.619 4.320 0.002 0.000 0.240 318 K C 1.503 178.146 176.600 0.072 0.000 1.035 318 K CA -0.319 56.013 56.287 0.074 0.000 0.899 318 K CB 0.225 32.760 32.500 0.058 0.000 1.085 318 K HN 0.439 nan 8.250 nan 0.000 0.498 319 A N 0.784 123.637 122.820 0.056 0.000 1.897 319 A HA -0.065 4.256 4.320 0.002 0.000 0.215 319 A C 0.760 178.368 177.584 0.040 0.000 1.181 319 A CA 0.887 52.952 52.037 0.046 0.000 0.620 319 A CB -0.101 18.917 19.000 0.029 0.000 0.821 319 A HN 0.393 nan 8.150 nan 0.000 0.443 320 L N 1.941 123.185 121.223 0.035 0.000 2.259 320 L HA 0.460 4.802 4.340 0.002 0.000 0.288 320 L C -0.168 176.728 176.870 0.042 0.000 1.051 320 L CA 0.533 55.388 54.840 0.026 0.000 0.824 320 L CB 0.884 42.951 42.059 0.015 0.000 1.206 320 L HN 0.218 nan 8.230 nan 0.000 0.429 321 T N 2.568 117.158 114.554 0.060 0.000 3.226 321 T HA 0.401 4.752 4.350 0.002 0.000 0.378 321 T C -1.981 172.775 174.700 0.093 0.000 1.380 321 T CA -1.553 60.598 62.100 0.087 0.000 1.396 321 T CB 0.919 69.867 68.868 0.132 0.000 1.044 321 T HN 0.354 nan 8.240 nan 0.000 0.586 322 P HA -0.180 nan 4.420 nan 0.000 0.219 322 P C 1.102 178.434 177.300 0.053 0.000 1.153 322 P CA 1.272 64.393 63.100 0.035 0.000 0.865 322 P CB 0.108 31.818 31.700 0.017 0.000 0.788 323 D N -2.731 117.713 120.400 0.072 0.000 2.263 323 D HA -0.149 4.492 4.640 0.002 0.000 0.208 323 D C 0.601 176.990 176.300 0.148 0.000 0.971 323 D CA 0.864 54.907 54.000 0.071 0.000 0.867 323 D CB -0.590 40.241 40.800 0.051 0.000 0.929 323 D HN 0.242 nan 8.370 nan 0.000 0.492 324 Y N 2.573 122.900 120.300 0.044 0.000 2.650 324 Y HA 0.162 4.714 4.550 0.002 0.000 0.343 324 Y C 1.090 177.031 175.900 0.069 0.000 1.078 324 Y CA -1.162 57.004 58.100 0.110 0.000 1.356 324 Y CB -0.302 38.242 38.460 0.142 0.000 1.204 324 Y HN -0.244 nan 8.280 nan 0.000 0.508 325 K N 1.518 121.987 120.400 0.115 0.000 2.077 325 K HA -0.216 4.105 4.320 0.002 0.000 0.213 325 K C 1.584 178.095 176.600 -0.147 0.000 1.051 325 K CA 2.418 58.685 56.287 -0.034 0.000 0.929 325 K CB -0.153 32.327 32.500 -0.034 0.000 0.715 325 K HN 0.534 nan 8.250 nan 0.000 0.451 326 T N 0.822 115.213 114.554 -0.271 0.000 2.881 326 T HA -0.137 4.214 4.350 0.002 0.000 0.270 326 T C 2.052 176.535 174.700 -0.361 0.000 1.068 326 T CA 1.557 63.472 62.100 -0.308 0.000 1.131 326 T CB -0.283 68.416 68.868 -0.282 0.000 0.871 326 T HN 0.424 nan 8.240 nan 0.000 0.479 327 S N 1.145 116.535 115.700 -0.518 0.000 2.447 327 S HA -0.004 4.467 4.470 0.002 0.000 0.233 327 S C 1.987 176.504 174.600 -0.138 0.000 1.006 327 S CA 0.389 58.409 58.200 -0.299 0.000 0.957 327 S CB -0.763 62.300 63.200 -0.229 0.000 0.773 327 S HN 0.517 nan 8.310 nan 0.000 0.507 328 I N 1.869 122.369 120.570 -0.118 0.000 2.142 328 I HA -0.133 4.038 4.170 0.002 0.000 0.240 328 I C 2.894 178.980 176.117 -0.053 0.000 1.078 328 I CA 1.475 62.737 61.300 -0.063 0.000 1.343 328 I CB -0.481 37.487 38.000 -0.052 0.000 1.046 328 I HN 0.477 nan 8.210 nan 0.000 0.405 329 A N 0.138 122.921 122.820 -0.062 0.000 2.218 329 A HA 0.072 4.393 4.320 0.002 0.000 0.209 329 A C 1.707 179.265 177.584 -0.045 0.000 1.168 329 A CA 0.352 52.361 52.037 -0.046 0.000 0.804 329 A CB -0.218 18.756 19.000 -0.043 0.000 0.834 329 A HN 0.350 nan 8.150 nan 0.000 0.482 330 R N 0.490 120.954 120.500 -0.060 0.000 2.652 330 R HA 0.173 4.514 4.340 0.002 0.000 0.372 330 R C -0.602 175.678 176.300 -0.034 0.000 1.104 330 R CA 0.368 56.439 56.100 -0.048 0.000 1.072 330 R CB 0.422 30.686 30.300 -0.060 0.000 1.367 330 R HN 0.439 nan 8.270 nan 0.000 0.577 331 S N 0.674 116.357 115.700 -0.027 0.000 2.502 331 S HA 0.536 5.007 4.470 0.002 0.000 0.304 331 S C -2.348 172.249 174.600 -0.006 0.000 1.097 331 S CA -1.616 56.577 58.200 -0.012 0.000 1.045 331 S CB 2.041 65.234 63.200 -0.010 0.000 1.019 331 S HN -0.046 nan 8.310 nan 0.000 0.481 332 P HA 0.309 nan 4.420 nan 0.000 0.271 332 P C 0.106 177.409 177.300 0.004 0.000 1.216 332 P CA -0.539 62.562 63.100 0.002 0.000 0.776 332 P CB 0.680 32.383 31.700 0.005 0.000 0.881 333 R N 0.355 120.857 120.500 0.002 0.000 2.254 333 R HA 0.105 4.447 4.340 0.002 0.000 0.195 333 R C 0.769 177.072 176.300 0.006 0.000 0.957 333 R CA 0.456 56.558 56.100 0.004 0.000 1.024 333 R CB 0.156 30.457 30.300 0.001 0.000 0.952 333 R HN 0.589 nan 8.270 nan 0.000 0.484 334 Q N 0.321 120.125 119.800 0.006 0.000 2.227 334 Q HA 0.439 4.780 4.340 0.002 0.000 0.245 334 Q C -0.267 175.739 176.000 0.010 0.000 0.926 334 Q CA -0.399 55.408 55.803 0.008 0.000 0.895 334 Q CB 1.372 30.114 28.738 0.007 0.000 1.230 334 Q HN 0.038 nan 8.270 nan 0.000 0.450 335 A N 1.977 124.804 122.820 0.012 0.000 2.425 335 A HA 0.276 4.597 4.320 0.002 0.000 0.242 335 A C 0.094 177.687 177.584 0.014 0.000 1.077 335 A CA -0.328 51.718 52.037 0.015 0.000 0.781 335 A CB 0.068 19.078 19.000 0.015 0.000 1.020 335 A HN 0.669 nan 8.150 nan 0.000 0.494 336 L N 1.661 122.894 121.223 0.016 0.000 2.426 336 L HA 0.207 4.548 4.340 0.002 0.000 0.271 336 L C -0.189 176.690 176.870 0.015 0.000 1.169 336 L CA -0.478 54.370 54.840 0.015 0.000 0.836 336 L CB 0.824 42.893 42.059 0.016 0.000 1.112 336 L HN 0.414 nan 8.230 nan 0.000 0.465 337 V N 2.352 122.274 119.914 0.014 0.000 2.406 337 V HA 0.134 4.256 4.120 0.002 0.000 0.272 337 V C 0.384 176.488 176.094 0.017 0.000 1.043 337 V CA -0.302 62.007 62.300 0.015 0.000 0.915 337 V CB 1.287 33.118 31.823 0.013 0.000 0.988 337 V HN 0.791 nan 8.190 nan 0.000 0.466 338 S N 6.455 122.167 115.700 0.020 0.000 2.545 338 S HA 0.679 5.150 4.470 0.002 0.000 0.275 338 S C -0.139 174.475 174.600 0.023 0.000 1.299 338 S CA -0.362 57.852 58.200 0.023 0.000 1.048 338 S CB 0.621 63.837 63.200 0.026 0.000 0.938 338 S HN 0.689 nan 8.310 nan 0.000 0.496 339 I N -0.103 120.482 120.570 0.025 0.000 2.730 339 I HA 0.663 4.834 4.170 0.002 0.000 0.298 339 I C -2.703 173.433 176.117 0.032 0.000 1.089 339 I CA -2.725 58.590 61.300 0.026 0.000 1.041 339 I CB 1.429 39.442 38.000 0.022 0.000 1.235 339 I HN 0.327 nan 8.210 nan 0.000 0.423 340 P HA 0.218 nan 4.420 nan 0.000 0.272 340 P C -1.096 176.230 177.300 0.043 0.000 1.223 340 P CA -0.163 62.961 63.100 0.039 0.000 0.784 340 P CB 0.577 32.298 31.700 0.035 0.000 0.923 341 Q N 0.536 120.368 119.800 0.054 0.000 2.332 341 Q HA 0.385 4.726 4.340 0.002 0.000 0.263 341 Q C 0.382 176.415 176.000 0.055 0.000 0.979 341 Q CA 0.053 55.896 55.803 0.067 0.000 0.885 341 Q CB 0.683 29.481 28.738 0.100 0.000 1.218 341 Q HN 0.641 nan 8.270 nan 0.000 0.405 342 S N 1.361 117.093 115.700 0.052 0.000 2.740 342 S HA 0.383 4.855 4.470 0.002 0.000 0.300 342 S C 0.639 175.268 174.600 0.047 0.000 1.147 342 S CA -0.916 57.309 58.200 0.041 0.000 0.871 342 S CB 0.591 63.809 63.200 0.030 0.000 1.173 342 S HN 0.757 nan 8.310 nan 0.000 0.510 343 I N 1.280 121.872 120.570 0.037 0.000 2.423 343 I HA -0.155 4.016 4.170 0.002 0.000 0.254 343 I C 2.001 178.138 176.117 0.032 0.000 1.151 343 I CA 1.261 62.583 61.300 0.037 0.000 1.421 343 I CB -0.378 37.636 38.000 0.024 0.000 1.079 343 I HN 0.760 nan 8.210 nan 0.000 0.431 344 S N 0.587 116.302 115.700 0.025 0.000 2.382 344 S HA -0.192 4.279 4.470 0.002 0.000 0.228 344 S C 1.607 176.216 174.600 0.013 0.000 1.027 344 S CA 1.552 59.761 58.200 0.016 0.000 0.991 344 S CB -0.080 63.128 63.200 0.013 0.000 0.823 344 S HN 0.505 nan 8.310 nan 0.000 0.469 345 E N 0.122 120.336 120.200 0.023 0.000 2.340 345 E HA 0.032 4.383 4.350 0.002 0.000 0.194 345 E C 1.975 178.583 176.600 0.014 0.000 0.996 345 E CA 0.920 57.326 56.400 0.011 0.000 0.869 345 E CB -0.093 29.620 29.700 0.022 0.000 0.835 345 E HN 0.596 nan 8.360 nan 0.000 0.493 346 T N -1.854 112.753 114.554 0.087 0.000 3.107 346 T HA 0.092 4.444 4.350 0.002 0.000 0.249 346 T C 0.793 175.601 174.700 0.179 0.000 1.096 346 T CA 0.209 62.443 62.100 0.222 0.000 1.012 346 T CB -0.311 68.740 68.868 0.304 0.000 0.977 346 T HN 0.115 nan 8.240 nan 0.000 0.527 347 T N -2.016 112.577 114.554 0.065 0.000 2.940 347 T HA 0.816 5.167 4.350 0.002 0.000 0.288 347 T C -0.017 174.677 174.700 -0.010 0.000 1.045 347 T CA -0.462 61.661 62.100 0.039 0.000 1.018 347 T CB 1.915 70.799 68.868 0.026 0.000 1.151 347 T HN 0.587 nan 8.240 nan 0.000 0.529 348 G N 0.466 109.254 108.800 -0.021 0.000 2.466 348 G HA2 0.605 4.566 3.960 0.002 0.000 0.291 348 G HA3 0.605 4.566 3.960 0.002 0.000 0.291 348 G C -3.160 171.683 174.900 -0.094 0.000 1.460 348 G CA -1.061 44.012 45.100 -0.044 0.000 0.791 348 G HN 0.802 nan 8.290 nan 0.000 0.505 349 P HA 0.259 nan 4.420 nan 0.000 0.271 349 P C -1.052 175.949 177.300 -0.498 0.000 1.218 349 P CA -0.435 62.427 63.100 -0.397 0.000 0.780 349 P CB 1.131 32.468 31.700 -0.605 0.000 0.901 350 N N 1.692 120.083 118.700 -0.514 0.000 2.443 350 N HA 0.192 4.933 4.740 0.002 0.000 0.269 350 N C -0.717 174.520 175.510 -0.456 0.000 0.985 350 N CA -0.488 52.358 53.050 -0.340 0.000 0.921 350 N CB 0.409 38.798 38.487 -0.162 0.000 1.195 350 N HN 0.151 nan 8.380 nan 0.000 0.492 351 F N 1.368 121.339 119.950 0.034 0.000 2.645 351 F HA 0.232 4.760 4.527 0.002 0.000 0.300 351 F C 2.014 177.850 175.800 0.059 0.000 1.115 351 F CA -0.293 57.739 58.000 0.053 0.000 1.355 351 F CB 0.177 39.245 39.000 0.114 0.000 1.026 351 F HN 0.408 nan 8.300 nan 0.000 0.536 352 S N -0.802 114.915 115.700 0.028 0.000 2.419 352 S HA -0.227 4.244 4.470 0.002 0.000 0.235 352 S C 1.240 175.754 174.600 -0.143 0.000 1.019 352 S CA 1.463 59.606 58.200 -0.095 0.000 0.982 352 S CB -0.508 62.523 63.200 -0.281 0.000 0.789 352 S HN 0.594 nan 8.310 nan 0.000 0.490 353 H N -0.557 118.576 119.070 0.106 0.000 2.520 353 H HA 0.361 4.918 4.556 0.002 0.000 0.284 353 H C -0.016 175.318 175.328 0.009 0.000 1.037 353 H CA -0.611 55.471 56.048 0.058 0.000 1.168 353 H CB 0.174 29.951 29.762 0.024 0.000 1.497 353 H HN 0.164 nan 8.280 nan 0.000 0.547 354 L N 1.472 122.720 121.223 0.042 0.000 2.416 354 L HA 0.276 4.617 4.340 0.002 0.000 0.272 354 L C 0.853 177.515 176.870 -0.346 0.000 1.161 354 L CA -0.112 54.605 54.840 -0.205 0.000 0.845 354 L CB 0.721 42.574 42.059 -0.343 0.000 1.119 354 L HN 0.140 nan 8.230 nan 0.000 0.464 355 G N 5.065 113.719 108.800 -0.243 0.000 2.519 355 G HA2 0.296 4.257 3.960 0.002 0.000 0.306 355 G HA3 0.296 4.257 3.960 0.002 0.000 0.306 355 G C -0.654 174.143 174.900 -0.171 0.000 0.965 355 G CA -0.370 44.657 45.100 -0.122 0.000 1.291 355 G HN 0.454 nan 8.290 nan 0.000 0.450 356 F N 1.841 121.815 119.950 0.040 0.000 2.410 356 F HA 0.444 4.972 4.527 0.002 0.000 0.348 356 F C 1.322 177.135 175.800 0.021 0.000 1.106 356 F CA -0.381 57.639 58.000 0.033 0.000 1.163 356 F CB 1.412 40.426 39.000 0.024 0.000 1.129 356 F HN 0.491 nan 8.300 nan 0.000 0.516 357 G N 1.174 110.099 108.800 0.208 0.000 2.594 357 G HA2 0.346 4.307 3.960 0.002 0.000 0.243 357 G HA3 0.346 4.307 3.960 0.002 0.000 0.243 357 G C 0.845 175.799 174.900 0.090 0.000 1.229 357 G CA -0.118 45.050 45.100 0.114 0.000 0.843 357 G HN 0.926 nan 8.290 nan 0.000 0.578 358 A N 0.457 123.250 122.820 -0.045 0.000 1.978 358 A HA -0.090 4.232 4.320 0.002 0.000 0.220 358 A C 1.566 179.062 177.584 -0.146 0.000 1.170 358 A CA 1.412 53.341 52.037 -0.179 0.000 0.636 358 A CB -0.326 18.417 19.000 -0.429 0.000 0.810 358 A HN 0.681 nan 8.150 nan 0.000 0.448 359 H N -1.092 118.100 119.070 0.202 0.000 2.486 359 H HA 0.136 4.693 4.556 0.002 0.000 0.284 359 H C 0.314 175.783 175.328 0.236 0.000 1.103 359 H CA -0.079 56.083 56.048 0.190 0.000 1.089 359 H CB 0.034 29.852 29.762 0.092 0.000 1.603 359 H HN 0.396 nan 8.280 nan 0.000 0.557 360 D N 0.667 121.301 120.400 0.390 0.000 2.133 360 D HA -0.172 4.469 4.640 0.002 0.000 0.195 360 D C 1.776 178.324 176.300 0.415 0.000 0.997 360 D CA 1.513 55.727 54.000 0.358 0.000 0.840 360 D CB -0.134 40.878 40.800 0.354 0.000 0.947 360 D HN 0.777 nan 8.370 nan 0.000 0.452 361 H N -2.505 116.706 119.070 0.234 0.000 2.529 361 H HA 0.267 4.824 4.556 0.002 0.000 0.277 361 H C -0.328 175.209 175.328 0.348 0.000 1.004 361 H CA -0.382 55.870 56.048 0.340 0.000 1.167 361 H CB 0.336 30.129 29.762 0.052 0.000 1.445 361 H HN -0.198 nan 8.280 nan 0.000 0.554 362 D N 1.172 121.485 120.400 -0.145 0.000 2.462 362 D HA 0.080 4.721 4.640 0.002 0.000 0.249 362 D C 0.509 176.821 176.300 0.021 0.000 1.117 362 D CA -0.613 53.300 54.000 -0.145 0.000 0.900 362 D CB 0.965 41.604 40.800 -0.268 0.000 1.039 362 D HN 0.197 nan 8.370 nan 0.000 0.516 363 L N 2.983 124.249 121.223 0.072 0.000 2.450 363 L HA -0.066 4.275 4.340 0.002 0.000 0.224 363 L C 1.994 178.937 176.870 0.121 0.000 1.149 363 L CA 0.666 55.535 54.840 0.048 0.000 0.816 363 L CB -0.339 41.740 42.059 0.034 0.000 0.932 363 L HN 0.437 nan 8.230 nan 0.000 0.449 364 L N -1.572 119.722 121.223 0.119 0.000 2.240 364 L HA -0.047 4.294 4.340 0.002 0.000 0.211 364 L C 1.850 178.749 176.870 0.048 0.000 1.106 364 L CA 1.551 56.459 54.840 0.115 0.000 0.793 364 L CB -0.175 41.925 42.059 0.070 0.000 0.927 364 L HN 0.201 nan 8.230 nan 0.000 0.446 365 L N -1.001 120.207 121.223 -0.025 0.000 2.878 365 L HA 0.148 4.490 4.340 0.002 0.000 0.253 365 L C 1.220 178.053 176.870 -0.062 0.000 1.135 365 L CA 0.049 54.816 54.840 -0.121 0.000 0.943 365 L CB -0.094 41.714 42.059 -0.418 0.000 1.307 365 L HN 0.302 nan 8.230 nan 0.000 0.545 366 N N 0.118 118.839 118.700 0.036 0.000 2.461 366 N HA -0.062 4.679 4.740 0.002 0.000 0.188 366 N C 0.056 175.645 175.510 0.132 0.000 1.134 366 N CA 0.213 53.327 53.050 0.107 0.000 0.878 366 N CB 0.070 38.648 38.487 0.151 0.000 0.972 366 N HN 0.166 nan 8.380 nan 0.000 0.456 372 L N 2.060 123.310 121.223 0.044 0.000 2.325 372 L HA 0.602 4.943 4.340 0.002 0.000 0.279 372 L C -1.615 175.294 176.870 0.065 0.000 1.054 372 L CA -2.168 52.703 54.840 0.053 0.000 0.804 372 L CB 0.978 43.054 42.059 0.029 0.000 1.200 372 L HN 0.362 nan 8.230 nan 0.000 0.436 373 P HA 0.226 nan 4.420 nan 0.000 0.274 373 P C -0.537 176.754 177.300 -0.016 0.000 1.237 373 P CA -0.235 62.906 63.100 0.069 0.000 0.793 373 P CB 0.813 32.593 31.700 0.133 0.000 0.977 374 I N 0.597 121.132 120.570 -0.058 0.000 2.396 374 I HA 0.619 4.791 4.170 0.002 0.000 0.292 374 I C 0.998 177.030 176.117 -0.142 0.000 0.999 374 I CA 0.636 61.890 61.300 -0.077 0.000 1.310 374 I CB 0.887 38.852 38.000 -0.058 0.000 1.404 374 I HN 0.665 nan 8.210 nan 0.000 0.496 375 G N 4.378 113.106 108.800 -0.121 0.000 2.359 375 G HA2 -0.002 3.960 3.960 0.002 0.000 0.314 375 G HA3 -0.002 3.960 3.960 0.002 0.000 0.314 375 G C -1.387 173.444 174.900 -0.116 0.000 1.364 375 G CA -1.020 43.989 45.100 -0.152 0.000 0.978 375 G HN 0.533 nan 8.290 nan 0.000 0.615 376 E N 0.694 120.820 120.200 -0.123 0.000 2.265 376 E HA 0.272 4.623 4.350 0.002 0.000 0.272 376 E C 0.409 176.975 176.600 -0.057 0.000 1.067 376 E CA -0.062 56.290 56.400 -0.080 0.000 0.900 376 E CB 0.761 30.406 29.700 -0.091 0.000 1.017 376 E HN 0.363 nan 8.360 nan 0.000 0.431 377 R N 3.635 124.124 120.500 -0.018 0.000 2.370 377 R HA 0.273 4.614 4.340 0.002 0.000 0.309 377 R C 0.230 176.564 176.300 0.057 0.000 1.059 377 R CA 0.129 56.239 56.100 0.017 0.000 0.981 377 R CB -0.083 30.230 30.300 0.021 0.000 0.972 377 R HN 0.528 nan 8.270 nan 0.000 0.437 378 I N -0.717 119.910 120.570 0.095 0.000 2.969 378 I HA 0.551 4.722 4.170 0.002 0.000 0.307 378 I C -0.766 175.466 176.117 0.191 0.000 1.149 378 I CA -1.308 60.092 61.300 0.167 0.000 1.008 378 I CB 2.117 40.273 38.000 0.258 0.000 1.232 378 I HN 0.382 nan 8.210 nan 0.000 0.435 379 I N 3.846 124.544 120.570 0.213 0.000 2.404 379 I HA 0.480 4.651 4.170 0.002 0.000 0.293 379 I C -0.758 175.542 176.117 0.305 0.000 0.992 379 I CA -1.018 60.414 61.300 0.221 0.000 1.149 379 I CB 2.073 40.161 38.000 0.146 0.000 1.315 379 I HN 0.311 nan 8.210 nan 0.000 0.446 380 V N 5.825 125.963 119.914 0.374 0.000 2.409 380 V HA 0.828 4.949 4.120 0.002 0.000 0.291 380 V C 0.010 176.344 176.094 0.400 0.000 1.020 380 V CA -0.345 62.230 62.300 0.459 0.000 0.848 380 V CB 1.228 33.397 31.823 0.576 0.000 0.990 380 V HN 0.854 nan 8.190 nan 0.000 0.430 381 A N 3.395 126.329 122.820 0.189 0.000 2.569 381 A HA 1.087 5.408 4.320 0.002 0.000 0.290 381 A C -0.062 177.343 177.584 -0.298 0.000 1.136 381 A CA -0.088 51.818 52.037 -0.219 0.000 0.710 381 A CB 2.207 21.141 19.000 -0.109 0.000 1.303 381 A HN 1.595 nan 8.150 nan 0.000 0.413 382 G N -0.474 107.950 108.800 -0.627 0.000 2.325 382 G HA2 0.526 4.487 3.960 0.002 0.000 0.295 382 G HA3 0.526 4.487 3.960 0.002 0.000 0.295 382 G C -1.599 173.192 174.900 -0.182 0.000 1.274 382 G CA -0.624 44.336 45.100 -0.232 0.000 0.857 382 G HN 0.781 nan 8.290 nan 0.000 0.499 383 R N -0.880 119.570 120.500 -0.082 0.000 2.744 383 R HA 0.668 5.009 4.340 0.002 0.000 0.279 383 R C -1.303 174.949 176.300 -0.080 0.000 0.977 383 R CA -0.619 55.338 56.100 -0.239 0.000 0.906 383 R CB 2.358 32.363 30.300 -0.492 0.000 1.197 383 R HN 0.409 nan 8.270 nan 0.000 0.463 384 V N 5.071 124.949 119.914 -0.059 0.000 2.347 384 V HA 0.383 4.504 4.120 0.002 0.000 0.280 384 V C 0.089 176.143 176.094 -0.066 0.000 1.021 384 V CA -0.529 61.751 62.300 -0.033 0.000 0.847 384 V CB 1.101 32.939 31.823 0.024 0.000 0.990 384 V HN 0.580 nan 8.190 nan 0.000 0.444 385 V N 1.552 121.429 119.914 -0.061 0.000 3.126 385 V HA 0.845 4.966 4.120 0.002 0.000 0.314 385 V C -0.580 175.512 176.094 -0.002 0.000 1.138 385 V CA -0.802 61.475 62.300 -0.038 0.000 1.034 385 V CB 2.271 34.062 31.823 -0.053 0.000 1.075 385 V HN 0.757 nan 8.190 nan 0.000 0.442 386 D N 0.305 120.724 120.400 0.031 0.000 2.529 386 D HA 0.282 4.923 4.640 0.002 0.000 0.273 386 D C 0.782 177.086 176.300 0.007 0.000 1.197 386 D CA -0.277 53.759 54.000 0.060 0.000 1.070 386 D CB 1.269 42.152 40.800 0.138 0.000 1.134 386 D HN 0.628 nan 8.370 nan 0.000 0.590 387 Q N -1.260 118.510 119.800 -0.050 0.000 2.226 387 Q HA -0.148 4.194 4.340 0.002 0.000 0.204 387 Q C 1.237 177.076 176.000 -0.269 0.000 0.975 387 Q CA 1.276 56.957 55.803 -0.205 0.000 0.866 387 Q CB -0.297 28.259 28.738 -0.303 0.000 0.915 387 Q HN 0.521 nan 8.270 nan 0.000 0.440 388 Y N -0.652 119.633 120.300 -0.024 0.000 2.546 388 Y HA 0.108 4.660 4.550 0.003 0.000 0.287 388 Y C 1.563 177.447 175.900 -0.026 0.000 1.158 388 Y CA 0.725 58.809 58.100 -0.027 0.000 1.307 388 Y CB 0.366 38.809 38.460 -0.028 0.000 1.036 388 Y HN 0.215 nan 8.280 nan 0.000 0.532 389 G N 0.484 109.330 108.800 0.077 0.000 2.132 389 G HA2 -0.303 3.658 3.960 0.002 0.000 0.234 389 G HA3 -0.303 3.658 3.960 0.002 0.000 0.234 389 G C 0.242 175.166 174.900 0.039 0.000 0.989 389 G CA 0.053 45.174 45.100 0.035 0.000 0.676 389 G HN 0.343 nan 8.290 nan 0.000 0.522 390 K N 1.102 121.542 120.400 0.067 0.000 2.205 390 K HA 0.516 4.837 4.320 0.002 0.000 0.279 390 K C -2.204 174.404 176.600 0.014 0.000 1.027 390 K CA -1.888 54.422 56.287 0.038 0.000 0.932 390 K CB 1.256 33.785 32.500 0.049 0.000 1.032 390 K HN 0.038 nan 8.250 nan 0.000 0.466 391 P HA -0.014 nan 4.420 nan 0.000 0.269 391 P C -0.965 176.331 177.300 -0.007 0.000 1.215 391 P CA -0.377 62.698 63.100 -0.041 0.000 0.780 391 P CB 0.642 32.306 31.700 -0.061 0.000 0.898 392 V N 3.822 123.731 119.914 -0.007 0.000 2.239 392 V HA 0.244 4.366 4.120 0.002 0.000 0.267 392 V C -1.816 174.293 176.094 0.025 0.000 1.056 392 V CA -1.750 60.566 62.300 0.026 0.000 0.830 392 V CB 0.557 32.408 31.823 0.046 0.000 1.090 392 V HN 0.577 nan 8.190 nan 0.000 0.459 393 P HA 0.175 nan 4.420 nan 0.000 0.274 393 P C -0.004 177.321 177.300 0.043 0.000 1.231 393 P CA -0.059 63.058 63.100 0.029 0.000 0.790 393 P CB 0.463 32.177 31.700 0.024 0.000 0.951 394 N N -2.091 116.635 118.700 0.044 0.000 2.714 394 N HA -0.155 4.586 4.740 0.002 0.000 0.252 394 N C -0.302 175.268 175.510 0.100 0.000 1.014 394 N CA 0.771 53.855 53.050 0.057 0.000 0.735 394 N CB -1.379 37.131 38.487 0.038 0.000 0.924 394 N HN 0.472 nan 8.380 nan 0.000 0.540 395 T N 0.253 114.873 114.554 0.109 0.000 2.888 395 T HA 0.549 4.900 4.350 0.002 0.000 0.284 395 T C -0.522 174.276 174.700 0.163 0.000 1.017 395 T CA -0.729 61.464 62.100 0.155 0.000 1.022 395 T CB 1.171 70.111 68.868 0.119 0.000 1.013 395 T HN 0.209 nan 8.240 nan 0.000 0.465 396 L N 5.382 126.736 121.223 0.219 0.000 2.319 396 L HA 0.573 4.914 4.340 0.002 0.000 0.280 396 L C -0.958 175.975 176.870 0.106 0.000 1.099 396 L CA 0.044 54.969 54.840 0.142 0.000 0.828 396 L CB 0.671 42.725 42.059 -0.008 0.000 1.150 396 L HN 0.370 nan 8.230 nan 0.000 0.442 397 V N 5.473 125.457 119.914 0.118 0.000 2.350 397 V HA 0.461 4.583 4.120 0.002 0.000 0.285 397 V C -0.223 176.028 176.094 0.261 0.000 1.014 397 V CA -0.655 61.747 62.300 0.170 0.000 0.831 397 V CB 1.221 33.109 31.823 0.108 0.000 1.000 397 V HN 0.771 nan 8.190 nan 0.000 0.433 398 E N 5.028 125.335 120.200 0.179 0.000 2.212 398 E HA 0.816 5.167 4.350 0.002 0.000 0.268 398 E C -0.712 175.870 176.600 -0.029 0.000 0.902 398 E CA -0.838 55.637 56.400 0.125 0.000 0.779 398 E CB 2.423 32.192 29.700 0.115 0.000 1.172 398 E HN 0.729 nan 8.360 nan 0.000 0.409 399 M N 0.534 120.013 119.600 -0.200 0.000 2.531 399 M HA 0.726 5.207 4.480 0.002 0.000 0.286 399 M C -1.955 174.310 176.300 -0.059 0.000 1.232 399 M CA -0.704 54.301 55.300 -0.492 0.000 0.877 399 M CB 1.271 33.035 32.600 -1.393 0.000 1.726 399 M HN 0.571 nan 8.290 nan 0.000 0.463 400 W N 0.963 122.096 121.300 -0.278 0.000 3.217 400 W HA 0.836 5.498 4.660 0.003 0.000 0.323 400 W C -1.796 174.742 176.519 0.032 0.000 1.216 400 W CA -0.483 56.797 57.345 -0.108 0.000 1.194 400 W CB 0.903 30.337 29.460 -0.043 0.000 1.397 400 W HN 1.169 nan 8.180 nan 0.000 0.537 401 Q N 1.843 121.724 119.800 0.135 0.000 2.737 401 Q HA 0.813 5.154 4.340 0.002 0.000 0.307 401 Q C -1.244 174.642 176.000 -0.189 0.000 0.905 401 Q CA -1.257 54.540 55.803 -0.010 0.000 0.753 401 Q CB 1.609 30.296 28.738 -0.084 0.000 1.463 401 Q HN 0.870 nan 8.270 nan 0.000 0.455 402 A N 1.021 123.465 122.820 -0.626 0.000 2.240 402 A HA 0.559 4.880 4.320 0.002 0.000 0.292 402 A C -0.203 177.226 177.584 -0.259 0.000 1.121 402 A CA -0.133 51.436 52.037 -0.781 0.000 0.851 402 A CB 0.072 18.488 19.000 -0.975 0.000 1.167 402 A HN 0.823 nan 8.150 nan 0.000 0.503 403 N N -0.796 117.767 118.700 -0.227 0.000 2.366 403 N HA 0.364 5.105 4.740 0.002 0.000 0.277 403 N C 0.877 176.184 175.510 -0.339 0.000 1.275 403 N CA 0.209 53.044 53.050 -0.358 0.000 0.964 403 N CB 0.183 38.544 38.487 -0.210 0.000 1.167 403 N HN 0.637 nan 8.380 nan 0.000 0.568 404 A N -1.148 121.441 122.820 -0.384 0.000 2.076 404 A HA 0.004 4.325 4.320 0.002 0.000 0.220 404 A C 1.776 179.279 177.584 -0.135 0.000 1.160 404 A CA 1.751 53.632 52.037 -0.260 0.000 0.653 404 A CB -1.435 17.418 19.000 -0.245 0.000 0.801 404 A HN 0.835 nan 8.150 nan 0.000 0.455 405 G N -2.438 106.313 108.800 -0.083 0.000 3.088 405 G HA2 0.383 4.345 3.960 0.002 0.000 0.217 405 G HA3 0.383 4.345 3.960 0.002 0.000 0.217 405 G C 1.072 176.067 174.900 0.158 0.000 1.159 405 G CA 0.462 45.580 45.100 0.029 0.000 0.760 405 G HN 1.606 nan 8.290 nan 0.000 0.550 406 G N -0.402 108.434 108.800 0.060 0.000 2.137 406 G HA2 -0.242 3.719 3.960 0.002 0.000 0.237 406 G HA3 -0.242 3.719 3.960 0.002 0.000 0.237 406 G C 0.273 175.223 174.900 0.084 0.000 1.002 406 G CA 0.194 45.349 45.100 0.092 0.000 0.702 406 G HN 0.662 nan 8.290 nan 0.000 0.515 407 R N -0.118 120.408 120.500 0.043 0.000 2.312 407 R HA 0.677 5.019 4.340 0.002 0.000 0.311 407 R C -0.553 175.704 176.300 -0.071 0.000 1.004 407 R CA -0.935 55.212 56.100 0.077 0.000 0.902 407 R CB 0.193 30.536 30.300 0.073 0.000 1.073 407 R HN 0.170 nan 8.270 nan 0.000 0.457 408 Y N 2.319 122.627 120.300 0.013 0.000 2.334 408 Y HA 0.368 4.919 4.550 0.002 0.000 0.328 408 Y C 0.790 176.720 175.900 0.048 0.000 1.130 408 Y CA -0.485 57.631 58.100 0.026 0.000 1.163 408 Y CB 1.433 39.892 38.460 -0.002 0.000 1.207 408 Y HN 0.411 nan 8.280 nan 0.000 0.471 409 R N 3.863 124.471 120.500 0.181 0.000 3.266 409 R HA 0.127 4.468 4.340 0.002 0.000 0.224 409 R C -1.348 175.032 176.300 0.134 0.000 1.525 409 R CA 0.131 56.278 56.100 0.079 0.000 1.364 409 R CB -0.541 29.712 30.300 -0.078 0.000 1.276 409 R HN 0.668 nan 8.270 nan 0.000 0.660 410 H N 1.718 120.824 119.070 0.061 0.000 3.042 410 H HA 0.103 4.660 4.556 0.002 0.000 0.345 410 H C -0.070 175.274 175.328 0.027 0.000 1.052 410 H CA -0.600 55.465 56.048 0.028 0.000 1.311 410 H CB 1.471 31.236 29.762 0.005 0.000 1.810 410 H HN 0.296 nan 8.280 nan 0.000 0.505 411 K N 2.398 122.816 120.400 0.031 0.000 2.071 411 K HA -0.258 4.063 4.320 0.002 0.000 0.217 411 K C 1.140 177.853 176.600 0.188 0.000 1.054 411 K CA 2.418 58.752 56.287 0.078 0.000 0.937 411 K CB 0.000 32.496 32.500 -0.008 0.000 0.719 411 K HN 0.604 nan 8.250 nan 0.000 0.454 412 N N 0.536 119.461 118.700 0.374 0.000 2.573 412 N HA -0.114 4.627 4.740 0.002 0.000 0.187 412 N C -0.093 175.480 175.510 0.105 0.000 1.107 412 N CA -0.026 53.134 53.050 0.182 0.000 0.918 412 N CB 0.057 38.607 38.487 0.105 0.000 0.966 412 N HN 0.159 nan 8.380 nan 0.000 0.448 413 D N 0.622 121.105 120.400 0.138 0.000 2.411 413 D HA 0.111 4.752 4.640 0.002 0.000 0.225 413 D C 0.302 176.679 176.300 0.129 0.000 1.156 413 D CA -0.363 53.707 54.000 0.116 0.000 0.874 413 D CB 0.516 41.402 40.800 0.143 0.000 1.034 413 D HN -0.133 nan 8.370 nan 0.000 0.502 414 R N 2.871 123.446 120.500 0.124 0.000 2.359 414 R HA 0.060 4.401 4.340 0.002 0.000 0.231 414 R C -0.091 176.301 176.300 0.152 0.000 0.913 414 R CA -0.573 55.594 56.100 0.113 0.000 1.075 414 R CB -1.280 29.071 30.300 0.085 0.000 1.087 414 R HN 0.457 nan 8.270 nan 0.000 0.515 415 Y N 3.048 123.377 120.300 0.047 0.000 2.811 415 Y HA -0.119 4.433 4.550 0.002 0.000 0.334 415 Y C 1.748 177.677 175.900 0.049 0.000 1.247 415 Y CA -0.458 57.672 58.100 0.050 0.000 1.526 415 Y CB 0.790 39.288 38.460 0.064 0.000 1.284 415 Y HN 0.044 nan 8.280 nan 0.000 0.586 416 L N 3.641 124.647 121.223 -0.362 0.000 2.456 416 L HA 0.149 4.490 4.340 0.002 0.000 0.224 416 L C 0.669 177.273 176.870 -0.443 0.000 1.148 416 L CA 1.167 55.804 54.840 -0.337 0.000 0.825 416 L CB -1.722 40.227 42.059 -0.184 0.000 0.937 416 L HN 0.659 nan 8.230 nan 0.000 0.450 417 A N 2.617 124.980 122.820 -0.761 0.000 2.450 417 A HA 0.511 4.832 4.320 0.002 0.000 0.255 417 A C -2.047 175.437 177.584 -0.167 0.000 1.096 417 A CA -1.138 50.670 52.037 -0.383 0.000 0.778 417 A CB -0.516 18.306 19.000 -0.297 0.000 1.031 417 A HN 0.276 nan 8.150 nan 0.000 0.494 418 P HA 0.177 nan 4.420 nan 0.000 0.272 418 P C -0.330 176.959 177.300 -0.019 0.000 1.240 418 P CA -0.147 62.925 63.100 -0.045 0.000 0.791 418 P CB 0.568 32.248 31.700 -0.034 0.000 0.978 419 L N 1.208 122.432 121.223 0.002 0.000 2.436 419 L HA 0.191 4.533 4.340 0.002 0.000 0.265 419 L C 0.946 177.829 176.870 0.021 0.000 1.168 419 L CA -0.043 54.806 54.840 0.016 0.000 0.815 419 L CB 0.218 42.294 42.059 0.029 0.000 1.109 419 L HN 0.388 nan 8.230 nan 0.000 0.462 420 D N 3.823 124.243 120.400 0.032 0.000 2.373 420 D HA 0.191 4.832 4.640 0.002 0.000 0.227 420 D C -1.604 174.763 176.300 0.113 0.000 1.091 420 D CA -2.168 51.865 54.000 0.055 0.000 0.840 420 D CB 1.694 42.511 40.800 0.030 0.000 1.060 420 D HN 0.166 nan 8.370 nan 0.000 0.502 421 P HA -0.151 nan 4.420 nan 0.000 0.218 421 P C 0.032 177.528 177.300 0.327 0.000 1.146 421 P CA 1.114 64.334 63.100 0.199 0.000 0.820 421 P CB 0.252 32.026 31.700 0.124 0.000 0.778 422 N N -2.188 116.680 118.700 0.280 0.000 2.251 422 N HA 0.160 4.901 4.740 0.002 0.000 0.217 422 N C -0.547 175.218 175.510 0.423 0.000 1.124 422 N CA -0.269 52.991 53.050 0.351 0.000 0.843 422 N CB -0.035 38.570 38.487 0.197 0.000 1.024 422 N HN 0.069 nan 8.380 nan 0.000 0.501 423 F N -0.455 119.523 119.950 0.047 0.000 2.518 423 F HA 0.557 5.085 4.527 0.002 0.000 0.323 423 F C 0.944 176.286 175.800 -0.763 0.000 1.129 423 F CA -0.912 56.968 58.000 -0.201 0.000 0.920 423 F CB 1.492 40.409 39.000 -0.138 0.000 1.160 423 F HN -0.082 nan 8.300 nan 0.000 0.440 424 G N 1.851 109.884 108.800 -1.279 0.000 2.662 424 G HA2 0.356 4.317 3.960 0.002 0.000 0.207 424 G HA3 0.356 4.317 3.960 0.002 0.000 0.207 424 G C 0.963 175.361 174.900 -0.837 0.000 1.154 424 G CA 0.264 44.646 45.100 -1.196 0.000 0.837 424 G HN 1.657 nan 8.290 nan 0.000 0.580 425 G N -1.065 107.066 108.800 -1.114 0.000 2.165 425 G HA2 -0.054 3.908 3.960 0.002 0.000 0.226 425 G HA3 -0.054 3.908 3.960 0.002 0.000 0.226 425 G C -0.219 174.550 174.900 -0.218 0.000 1.035 425 G CA 0.071 44.776 45.100 -0.659 0.000 0.744 425 G HN 1.057 nan 8.290 nan 0.000 0.501 426 V N -0.515 119.281 119.914 -0.196 0.000 2.656 426 V HA 0.960 5.081 4.120 0.002 0.000 0.307 426 V C 0.621 176.686 176.094 -0.047 0.000 1.051 426 V CA -0.017 62.250 62.300 -0.055 0.000 0.893 426 V CB 1.870 33.674 31.823 -0.031 0.000 0.999 426 V HN 1.165 nan 8.190 nan 0.000 0.426 427 G N 3.551 112.321 108.800 -0.051 0.000 2.690 427 G HA2 0.865 4.826 3.960 0.002 0.000 0.291 427 G HA3 0.865 4.826 3.960 0.002 0.000 0.291 427 G C -1.367 173.645 174.900 0.186 0.000 1.403 427 G CA -0.999 44.141 45.100 0.067 0.000 0.864 427 G HN 0.901 nan 8.290 nan 0.000 0.480 428 R N -1.697 119.085 120.500 0.470 0.000 2.643 428 R HA 0.773 5.114 4.340 0.002 0.000 0.269 428 R C -1.498 175.018 176.300 0.359 0.000 1.037 428 R CA -0.839 55.533 56.100 0.453 0.000 0.894 428 R CB 1.434 31.938 30.300 0.340 0.000 1.238 428 R HN 0.910 nan 8.270 nan 0.000 0.459 429 C N 2.719 122.096 119.300 0.128 0.000 2.985 429 C HA 0.658 5.119 4.460 0.002 0.000 0.332 429 C C -1.482 173.346 174.990 -0.271 0.000 1.164 429 C CA -0.772 58.087 59.018 -0.266 0.000 1.347 429 C CB 1.671 29.117 27.740 -0.490 0.000 1.764 429 C HN 0.926 nan 8.230 nan 0.000 0.489 430 L N 5.168 126.117 121.223 -0.455 0.000 2.282 430 L HA 0.636 4.978 4.340 0.002 0.000 0.288 430 L C 0.984 177.789 176.870 -0.108 0.000 1.033 430 L CA 0.565 55.266 54.840 -0.232 0.000 0.807 430 L CB 1.827 43.709 42.059 -0.296 0.000 1.209 430 L HN 0.968 nan 8.230 nan 0.000 0.423 431 T N 0.481 115.038 114.554 0.005 0.000 2.855 431 T HA 0.258 4.609 4.350 0.002 0.000 0.314 431 T C 0.033 174.749 174.700 0.026 0.000 1.077 431 T CA -0.472 61.658 62.100 0.050 0.000 1.095 431 T CB 0.416 69.331 68.868 0.078 0.000 0.987 431 T HN 0.698 nan 8.240 nan 0.000 0.546 432 D N 0.317 120.749 120.400 0.054 0.000 2.478 432 D HA 0.242 4.884 4.640 0.002 0.000 0.274 432 D C 1.359 177.693 176.300 0.056 0.000 1.234 432 D CA -0.741 53.289 54.000 0.049 0.000 1.069 432 D CB -0.118 40.722 40.800 0.068 0.000 1.113 432 D HN 0.388 nan 8.370 nan 0.000 0.571 433 S N -1.120 114.612 115.700 0.054 0.000 2.420 433 S HA -0.169 4.302 4.470 0.002 0.000 0.237 433 S C 1.042 175.674 174.600 0.053 0.000 1.023 433 S CA 1.260 59.488 58.200 0.047 0.000 0.991 433 S CB -0.299 62.927 63.200 0.043 0.000 0.792 433 S HN 0.539 nan 8.310 nan 0.000 0.488 434 D N 0.050 120.506 120.400 0.094 0.000 2.349 434 D HA 0.228 4.869 4.640 0.002 0.000 0.214 434 D C 1.257 177.495 176.300 -0.103 0.000 1.063 434 D CA 0.551 54.601 54.000 0.083 0.000 0.847 434 D CB 0.419 41.410 40.800 0.318 0.000 0.933 434 D HN 0.503 nan 8.370 nan 0.000 0.513 435 G N 0.942 109.696 108.800 -0.077 0.000 2.132 435 G HA2 -0.283 3.678 3.960 0.002 0.000 0.234 435 G HA3 -0.283 3.678 3.960 0.002 0.000 0.234 435 G C -0.142 174.618 174.900 -0.234 0.000 0.989 435 G CA -0.148 44.861 45.100 -0.151 0.000 0.676 435 G HN 0.272 nan 8.290 nan 0.000 0.522 436 Y N 0.014 120.331 120.300 0.028 0.000 2.334 436 Y HA 0.632 5.183 4.550 0.002 0.000 0.328 436 Y C 0.575 176.486 175.900 0.018 0.000 1.130 436 Y CA -0.575 57.519 58.100 -0.010 0.000 1.163 436 Y CB 0.972 39.393 38.460 -0.065 0.000 1.207 436 Y HN 0.431 nan 8.280 nan 0.000 0.471 437 Y N -0.797 119.582 120.300 0.132 0.000 2.609 437 Y HA 0.858 5.409 4.550 0.002 0.000 0.342 437 Y C -0.963 174.937 175.900 -0.000 0.000 1.058 437 Y CA -1.502 56.590 58.100 -0.014 0.000 1.055 437 Y CB 1.823 40.253 38.460 -0.050 0.000 1.292 437 Y HN 0.487 nan 8.280 nan 0.000 0.476 438 S N 1.155 116.794 115.700 -0.101 0.000 2.543 438 S HA 0.783 5.254 4.470 0.002 0.000 0.274 438 S C -1.993 172.541 174.600 -0.112 0.000 1.149 438 S CA -0.716 57.449 58.200 -0.059 0.000 0.866 438 S CB 1.093 64.279 63.200 -0.023 0.000 1.111 438 S HN 0.643 nan 8.310 nan 0.000 0.457 439 F N 0.802 120.954 119.950 0.337 0.000 2.603 439 F HA 0.723 5.251 4.527 0.002 0.000 0.317 439 F C 0.284 176.187 175.800 0.172 0.000 1.066 439 F CA -0.736 57.420 58.000 0.261 0.000 0.941 439 F CB 2.176 41.334 39.000 0.263 0.000 1.291 439 F HN 0.731 nan 8.300 nan 0.000 0.472 440 R N 1.199 121.876 120.500 0.296 0.000 2.513 440 R HA 0.725 5.066 4.340 0.002 0.000 0.301 440 R C -1.135 175.281 176.300 0.194 0.000 0.968 440 R CA -0.031 56.181 56.100 0.188 0.000 0.872 440 R CB 2.050 32.400 30.300 0.084 0.000 1.177 440 R HN 0.894 nan 8.270 nan 0.000 0.444 441 T N 2.719 117.388 114.554 0.192 0.000 2.637 441 T HA 0.473 4.824 4.350 0.002 0.000 0.303 441 T C -1.546 173.225 174.700 0.118 0.000 1.288 441 T CA -0.551 61.674 62.100 0.208 0.000 1.040 441 T CB 0.722 69.719 68.868 0.215 0.000 1.644 441 T HN 0.492 nan 8.240 nan 0.000 0.480 442 I N 0.131 120.721 120.570 0.032 0.000 2.562 442 I HA 0.699 4.870 4.170 0.002 0.000 0.301 442 I C -0.197 175.812 176.117 -0.180 0.000 1.003 442 I CA -1.001 60.217 61.300 -0.137 0.000 1.127 442 I CB 1.184 38.994 38.000 -0.316 0.000 1.304 442 I HN 0.589 nan 8.210 nan 0.000 0.446 443 K N 5.781 126.050 120.400 -0.218 0.000 2.383 443 K HA 0.355 4.676 4.320 0.002 0.000 0.286 443 K C -2.278 174.108 176.600 -0.356 0.000 1.051 443 K CA -1.413 54.656 56.287 -0.364 0.000 0.974 443 K CB 0.438 32.628 32.500 -0.517 0.000 0.968 443 K HN 0.543 nan 8.250 nan 0.000 0.475 444 P HA 0.100 nan 4.420 nan 0.000 0.272 444 P C -0.375 176.787 177.300 -0.231 0.000 1.230 444 P CA -0.389 62.550 63.100 -0.269 0.000 0.788 444 P CB 0.963 32.521 31.700 -0.236 0.000 0.949 445 G N 1.023 109.732 108.800 -0.152 0.000 2.410 445 G HA2 0.563 4.524 3.960 0.002 0.000 0.330 445 G HA3 0.563 4.524 3.960 0.002 0.000 0.330 445 G C -2.678 172.254 174.900 0.053 0.000 1.142 445 G CA -1.654 43.417 45.100 -0.049 0.000 0.902 445 G HN 0.307 nan 8.290 nan 0.000 0.491 446 P HA 0.197 nan 4.420 nan 0.000 0.271 446 P C -0.767 176.724 177.300 0.319 0.000 1.238 446 P CA 0.175 63.401 63.100 0.210 0.000 0.794 446 P CB 0.503 32.340 31.700 0.228 0.000 0.959 447 H N -2.581 116.629 119.070 0.234 0.000 3.086 447 H HA 0.537 5.094 4.556 0.002 0.000 0.353 447 H C -3.132 172.055 175.328 -0.234 0.000 1.134 447 H CA -2.309 53.706 56.048 -0.055 0.000 1.248 447 H CB 0.892 30.598 29.762 -0.093 0.000 1.878 447 H HN 0.121 nan 8.280 nan 0.000 0.527 448 P HA 0.132 nan 4.420 nan 0.000 0.274 448 P C -0.795 176.381 177.300 -0.206 0.000 1.237 448 P CA -0.116 62.362 63.100 -1.035 0.000 0.793 448 P CB 0.990 31.794 31.700 -1.493 0.000 0.977 449 W N 0.843 121.872 121.300 -0.451 0.000 3.213 449 W HA 0.372 5.033 4.660 0.001 0.000 0.318 449 W C -1.105 175.316 176.519 -0.164 0.000 1.248 449 W CA -1.108 56.122 57.345 -0.191 0.000 1.187 449 W CB 0.486 29.883 29.460 -0.105 0.000 1.403 449 W HN 0.220 nan 8.180 nan 0.000 0.556 450 R N 3.033 123.485 120.500 -0.079 0.000 2.878 450 R HA 0.081 4.422 4.340 0.002 0.000 0.239 450 R C -0.125 175.966 176.300 -0.349 0.000 1.515 450 R CA 0.205 56.186 56.100 -0.197 0.000 1.210 450 R CB -0.061 30.202 30.300 -0.062 0.000 1.209 450 R HN 0.506 nan 8.270 nan 0.000 0.610 451 N N 0.819 119.118 118.700 -0.668 0.000 2.833 451 N HA 0.144 4.885 4.740 0.002 0.000 0.168 451 N C 0.571 175.829 175.510 -0.419 0.000 1.383 451 N CA 0.294 52.915 53.050 -0.715 0.000 1.103 451 N CB 0.138 37.753 38.487 -1.452 0.000 1.235 451 N HN 0.337 nan 8.380 nan 0.000 0.437 452 G N -0.326 108.219 108.800 -0.425 0.000 2.621 452 G HA2 0.292 4.253 3.960 0.002 0.000 0.271 452 G HA3 0.292 4.253 3.960 0.002 0.000 0.271 452 G C -1.806 172.961 174.900 -0.222 0.000 1.236 452 G CA -0.699 44.262 45.100 -0.232 0.000 0.958 452 G HN 0.360 nan 8.290 nan 0.000 0.512 453 P HA -0.015 nan 4.420 nan 0.000 0.226 453 P C 0.510 177.764 177.300 -0.077 0.000 1.153 453 P CA 1.042 64.084 63.100 -0.095 0.000 0.777 453 P CB 0.351 32.020 31.700 -0.051 0.000 0.794 454 N N -0.488 118.174 118.700 -0.063 0.000 2.646 454 N HA 0.069 4.810 4.740 0.002 0.000 0.296 454 N C -1.362 174.198 175.510 0.084 0.000 1.886 454 N CA -0.189 52.890 53.050 0.048 0.000 0.855 454 N CB -0.213 38.355 38.487 0.135 0.000 1.336 454 N HN -0.279 nan 8.380 nan 0.000 0.496 455 D N 0.252 120.554 120.400 -0.163 0.000 2.210 455 D HA 0.345 4.986 4.640 0.002 0.000 0.249 455 D C -0.662 175.546 176.300 -0.153 0.000 1.062 455 D CA 0.344 54.252 54.000 -0.152 0.000 0.891 455 D CB 0.629 41.111 40.800 -0.529 0.000 1.186 455 D HN 0.218 nan 8.370 nan 0.000 0.432 456 W N 1.951 123.324 121.300 0.121 0.000 2.900 456 W HA 0.310 4.971 4.660 0.002 0.000 0.336 456 W C 0.084 176.667 176.519 0.107 0.000 1.064 456 W CA -0.887 56.535 57.345 0.129 0.000 1.237 456 W CB 1.037 30.511 29.460 0.023 0.000 1.391 456 W HN -0.097 nan 8.180 nan 0.000 0.468 457 R N 2.972 123.525 120.500 0.089 0.000 2.490 457 R HA 0.325 4.666 4.340 0.002 0.000 0.280 457 R C -2.177 174.175 176.300 0.086 0.000 1.077 457 R CA -2.162 53.875 56.100 -0.105 0.000 1.065 457 R CB -0.180 29.875 30.300 -0.409 0.000 1.003 457 R HN 0.112 nan 8.270 nan 0.000 0.470 458 P HA 0.039 nan 4.420 nan 0.000 0.272 458 P C -0.608 176.877 177.300 0.308 0.000 1.240 458 P CA -0.311 62.869 63.100 0.134 0.000 0.791 458 P CB 0.412 32.132 31.700 0.033 0.000 0.978 459 A N 2.257 125.221 122.820 0.240 0.000 2.540 459 A HA 0.317 4.638 4.320 0.002 0.000 0.239 459 A C 0.420 178.235 177.584 0.384 0.000 1.061 459 A CA 0.592 52.751 52.037 0.202 0.000 0.758 459 A CB -0.773 18.249 19.000 0.037 0.000 0.991 459 A HN 0.816 nan 8.150 nan 0.000 0.502 460 H N -0.362 118.803 119.070 0.159 0.000 3.042 460 H HA 0.620 5.177 4.556 0.002 0.000 0.346 460 H C -1.946 173.267 175.328 -0.191 0.000 1.294 460 H CA -1.160 54.835 56.048 -0.088 0.000 1.141 460 H CB 0.851 30.451 29.762 -0.269 0.000 1.872 460 H HN 0.456 nan 8.280 nan 0.000 0.541 461 I N 2.603 122.974 120.570 -0.332 0.000 2.436 461 I HA 0.188 4.359 4.170 0.002 0.000 0.289 461 I C 0.011 175.845 176.117 -0.470 0.000 1.010 461 I CA -0.699 60.392 61.300 -0.348 0.000 1.098 461 I CB 1.678 39.554 38.000 -0.207 0.000 1.266 461 I HN 0.444 nan 8.210 nan 0.000 0.434 462 H N 5.892 124.581 119.070 -0.635 0.000 2.683 462 H HA 0.342 4.899 4.556 0.002 0.000 0.339 462 H C -1.138 173.672 175.328 -0.862 0.000 1.081 462 H CA 0.411 55.868 56.048 -0.985 0.000 1.432 462 H CB 1.079 29.513 29.762 -2.213 0.000 1.462 462 H HN 0.294 nan 8.280 nan 0.000 0.557 463 F N -0.065 119.633 119.950 -0.419 0.000 2.565 463 F HA 0.445 4.974 4.527 0.003 0.000 0.313 463 F C 0.528 176.360 175.800 0.053 0.000 1.091 463 F CA -0.689 57.229 58.000 -0.137 0.000 0.915 463 F CB 2.441 41.413 39.000 -0.047 0.000 1.208 463 F HN 0.555 nan 8.300 nan 0.000 0.453 464 G N 2.862 111.855 108.800 0.323 0.000 2.666 464 G HA2 0.700 4.662 3.960 0.002 0.000 0.303 464 G HA3 0.700 4.662 3.960 0.002 0.000 0.303 464 G C -1.799 173.226 174.900 0.209 0.000 1.412 464 G CA -0.515 44.751 45.100 0.276 0.000 0.979 464 G HN 0.409 nan 8.290 nan 0.000 0.507 465 I N 1.701 122.372 120.570 0.168 0.000 2.466 465 I HA 0.278 4.449 4.170 0.002 0.000 0.289 465 I C 1.273 177.459 176.117 0.115 0.000 1.026 465 I CA -0.622 60.756 61.300 0.130 0.000 1.078 465 I CB 2.252 40.315 38.000 0.106 0.000 1.249 465 I HN 0.557 nan 8.210 nan 0.000 0.429 466 S N 3.884 119.662 115.700 0.131 0.000 2.356 466 S HA 0.402 4.873 4.470 0.002 0.000 0.219 466 S C 1.150 175.819 174.600 0.114 0.000 1.036 466 S CA 0.435 58.732 58.200 0.162 0.000 0.965 466 S CB -0.618 62.771 63.200 0.315 0.000 0.864 466 S HN 1.393 nan 8.310 nan 0.000 0.471 467 G N 1.785 110.653 108.800 0.113 0.000 2.782 467 G HA2 -0.126 3.835 3.960 0.002 0.000 0.228 467 G HA3 -0.126 3.835 3.960 0.002 0.000 0.228 467 G C -2.177 172.766 174.900 0.072 0.000 1.372 467 G CA -0.318 44.828 45.100 0.078 0.000 0.862 467 G HN 0.337 nan 8.290 nan 0.000 0.547 468 P HA 0.118 nan 4.420 nan 0.000 0.223 468 P C 0.933 178.245 177.300 0.021 0.000 1.151 468 P CA 1.925 65.078 63.100 0.090 0.000 0.787 468 P CB 0.084 31.918 31.700 0.223 0.000 0.788 469 S N -1.865 113.766 115.700 -0.115 0.000 2.656 469 S HA 0.344 4.815 4.470 0.002 0.000 0.273 469 S C 0.846 175.339 174.600 -0.178 0.000 1.168 469 S CA -0.785 57.307 58.200 -0.180 0.000 0.817 469 S CB 0.306 63.286 63.200 -0.368 0.000 1.146 469 S HN 0.007 nan 8.310 nan 0.000 0.475 470 I N -1.337 119.153 120.570 -0.132 0.000 2.830 470 I HA 0.224 4.395 4.170 0.002 0.000 0.263 470 I C 2.076 178.112 176.117 -0.136 0.000 1.230 470 I CA 1.075 62.324 61.300 -0.086 0.000 1.480 470 I CB -0.620 37.355 38.000 -0.041 0.000 1.095 470 I HN 0.661 nan 8.210 nan 0.000 0.455 471 A N 1.852 124.519 122.820 -0.256 0.000 2.014 471 A HA -0.116 4.205 4.320 0.002 0.000 0.218 471 A C 2.394 179.811 177.584 -0.278 0.000 1.163 471 A CA 1.990 53.855 52.037 -0.287 0.000 0.652 471 A CB -1.028 17.700 19.000 -0.454 0.000 0.808 471 A HN 0.635 nan 8.150 nan 0.000 0.449 472 T N -2.841 111.514 114.554 -0.332 0.000 3.044 472 T HA 0.169 4.520 4.350 0.002 0.000 0.250 472 T C 0.785 175.449 174.700 -0.059 0.000 1.081 472 T CA 0.357 62.349 62.100 -0.180 0.000 1.040 472 T CB -0.311 68.447 68.868 -0.184 0.000 0.962 472 T HN 0.281 nan 8.240 nan 0.000 0.506 473 K N 1.649 122.020 120.400 -0.048 0.000 2.511 473 K HA 0.316 4.637 4.320 0.002 0.000 0.280 473 K C -0.813 175.807 176.600 0.034 0.000 1.008 473 K CA -0.283 56.014 56.287 0.017 0.000 1.050 473 K CB -0.014 32.502 32.500 0.026 0.000 0.889 473 K HN 0.329 nan 8.250 nan 0.000 0.484 474 L N 5.346 126.612 121.223 0.071 0.000 2.445 474 L HA 0.570 4.911 4.340 0.002 0.000 0.262 474 L C -1.566 175.381 176.870 0.128 0.000 0.974 474 L CA -0.550 54.345 54.840 0.091 0.000 0.822 474 L CB 1.739 43.860 42.059 0.103 0.000 1.339 474 L HN 0.783 nan 8.230 nan 0.000 0.409 475 I N 3.185 123.837 120.570 0.137 0.000 2.433 475 I HA 0.634 4.805 4.170 0.002 0.000 0.292 475 I C -0.175 176.029 176.117 0.145 0.000 1.001 475 I CA -0.157 61.250 61.300 0.177 0.000 1.119 475 I CB 2.131 40.263 38.000 0.219 0.000 1.289 475 I HN 0.706 nan 8.210 nan 0.000 0.438 476 T N 4.510 119.141 114.554 0.128 0.000 2.647 476 T HA 0.505 4.856 4.350 0.002 0.000 0.295 476 T C -1.779 172.882 174.700 -0.065 0.000 1.126 476 T CA -0.462 61.672 62.100 0.057 0.000 1.040 476 T CB 1.840 70.758 68.868 0.084 0.000 1.472 476 T HN 0.599 nan 8.240 nan 0.000 0.500 477 Q N 0.905 120.572 119.800 -0.222 0.000 2.345 477 Q HA 0.580 4.922 4.340 0.002 0.000 0.275 477 Q C -1.483 173.997 176.000 -0.868 0.000 1.063 477 Q CA -0.698 54.772 55.803 -0.555 0.000 0.819 477 Q CB 3.054 31.358 28.738 -0.723 0.000 1.356 477 Q HN 0.622 nan 8.270 nan 0.000 0.418 478 L N 2.150 122.768 121.223 -1.008 0.000 2.309 478 L HA 0.586 4.927 4.340 0.002 0.000 0.282 478 L C -1.641 174.472 176.870 -1.260 0.000 1.036 478 L CA -0.533 53.514 54.840 -1.321 0.000 0.806 478 L CB 0.686 41.933 42.059 -1.354 0.000 1.220 478 L HN 0.626 nan 8.230 nan 0.000 0.429 479 Y N 2.904 122.833 120.300 -0.618 0.000 2.598 479 Y HA 0.534 5.086 4.550 0.002 0.000 0.340 479 Y C -0.701 174.853 175.900 -0.577 0.000 1.038 479 Y CA -0.789 57.050 58.100 -0.434 0.000 1.100 479 Y CB 1.563 39.899 38.460 -0.206 0.000 1.281 479 Y HN 0.333 nan 8.280 nan 0.000 0.488 480 F N 0.139 120.085 119.950 -0.007 0.000 2.443 480 F HA 0.303 4.831 4.527 0.002 0.000 0.335 480 F C 0.442 176.264 175.800 0.037 0.000 1.104 480 F CA -1.237 56.705 58.000 -0.096 0.000 1.013 480 F CB 1.164 39.989 39.000 -0.292 0.000 1.136 480 F HN 0.429 nan 8.300 nan 0.000 0.470 481 E N 1.522 121.895 120.200 0.288 0.000 2.652 481 E HA 0.201 4.552 4.350 0.002 0.000 0.255 481 E C 1.188 177.900 176.600 0.187 0.000 0.952 481 E CA 1.269 57.807 56.400 0.230 0.000 0.947 481 E CB 0.135 30.006 29.700 0.285 0.000 0.912 481 E HN 0.921 nan 8.360 nan 0.000 0.489 482 G N 4.080 112.949 108.800 0.115 0.000 2.205 482 G HA2 -0.303 3.658 3.960 0.002 0.000 0.261 482 G HA3 -0.303 3.658 3.960 0.002 0.000 0.261 482 G C 0.094 175.028 174.900 0.056 0.000 0.980 482 G CA 0.170 45.316 45.100 0.076 0.000 0.632 482 G HN 0.728 nan 8.290 nan 0.000 0.533 483 D N 1.690 122.133 120.400 0.072 0.000 2.451 483 D HA 0.248 4.889 4.640 0.002 0.000 0.254 483 D C 0.037 176.338 176.300 0.002 0.000 1.204 483 D CA -1.040 52.986 54.000 0.042 0.000 0.896 483 D CB 1.203 42.051 40.800 0.080 0.000 1.136 483 D HN 0.250 nan 8.370 nan 0.000 0.499 484 P HA -0.075 nan 4.420 nan 0.000 0.226 484 P C 1.739 179.016 177.300 -0.039 0.000 1.153 484 P CA 0.435 63.518 63.100 -0.028 0.000 0.777 484 P CB 0.356 32.036 31.700 -0.033 0.000 0.794 485 L N -0.922 120.280 121.223 -0.036 0.000 2.275 485 L HA -0.090 4.251 4.340 0.002 0.000 0.215 485 L C 2.589 179.416 176.870 -0.073 0.000 1.119 485 L CA 0.676 55.496 54.840 -0.032 0.000 0.790 485 L CB -0.715 41.345 42.059 0.003 0.000 0.919 485 L HN -0.128 nan 8.230 nan 0.000 0.443 486 I N 0.683 121.186 120.570 -0.111 0.000 2.091 486 I HA -0.283 3.888 4.170 0.002 0.000 0.240 486 I C -0.395 175.611 176.117 -0.185 0.000 1.046 486 I CA 1.779 62.952 61.300 -0.211 0.000 1.306 486 I CB -1.586 36.293 38.000 -0.202 0.000 1.018 486 I HN 0.255 nan 8.210 nan 0.000 0.404 487 P HA -0.075 nan 4.420 nan 0.000 0.234 487 P C 1.308 178.567 177.300 -0.069 0.000 1.167 487 P CA 1.340 64.386 63.100 -0.090 0.000 0.763 487 P CB -0.048 31.616 31.700 -0.061 0.000 0.835 488 M N -2.628 116.938 119.600 -0.058 0.000 2.414 488 M HA 0.097 4.578 4.480 0.002 0.000 0.251 488 M C 0.668 176.962 176.300 -0.010 0.000 1.116 488 M CA -0.045 55.240 55.300 -0.024 0.000 1.056 488 M CB -0.080 32.519 32.600 -0.001 0.000 1.388 488 M HN -0.138 nan 8.290 nan 0.000 0.487 489 C N 4.123 123.397 119.300 -0.043 0.000 2.566 489 C HA 0.195 4.656 4.460 0.002 0.000 0.393 489 C C -0.966 174.006 174.990 -0.030 0.000 1.309 489 C CA -1.447 57.557 59.018 -0.023 0.000 1.801 489 C CB 0.309 27.960 27.740 -0.147 0.000 2.493 489 C HN 0.265 nan 8.230 nan 0.000 0.575 490 P HA -0.050 nan 4.420 nan 0.000 0.223 490 P C 1.280 178.571 177.300 -0.015 0.000 1.151 490 P CA 1.414 64.545 63.100 0.052 0.000 0.787 490 P CB 0.046 31.814 31.700 0.113 0.000 0.788 491 I N -1.284 119.211 120.570 -0.126 0.000 2.406 491 I HA -0.139 4.032 4.170 0.002 0.000 0.249 491 I C 2.193 178.204 176.117 -0.177 0.000 1.122 491 I CA 0.918 62.032 61.300 -0.309 0.000 1.431 491 I CB -0.463 37.209 38.000 -0.547 0.000 1.087 491 I HN -0.208 nan 8.210 nan 0.000 0.424 492 V N 0.825 120.621 119.914 -0.197 0.000 2.358 492 V HA -0.255 3.866 4.120 0.002 0.000 0.246 492 V C 2.182 178.197 176.094 -0.132 0.000 1.047 492 V CA 1.709 63.885 62.300 -0.207 0.000 1.035 492 V CB -0.671 30.930 31.823 -0.370 0.000 0.658 492 V HN 0.364 nan 8.190 nan 0.000 0.452 493 K N 0.921 121.260 120.400 -0.102 0.000 2.515 493 K HA -0.086 4.236 4.320 0.002 0.000 0.196 493 K C 2.226 178.806 176.600 -0.033 0.000 1.038 493 K CA 1.204 57.453 56.287 -0.063 0.000 0.967 493 K CB -0.226 32.249 32.500 -0.042 0.000 0.780 493 K HN 0.660 nan 8.250 nan 0.000 0.483 494 S N 0.776 116.463 115.700 -0.022 0.000 2.442 494 S HA -0.083 4.388 4.470 0.002 0.000 0.236 494 S C 0.910 175.504 174.600 -0.009 0.000 1.007 494 S CA 0.432 58.645 58.200 0.022 0.000 0.965 494 S CB -0.383 62.855 63.200 0.063 0.000 0.773 494 S HN 0.150 nan 8.310 nan 0.000 0.504 495 I N 1.973 122.508 120.570 -0.058 0.000 2.379 495 I HA 0.281 4.452 4.170 0.002 0.000 0.290 495 I C 1.440 177.489 176.117 -0.115 0.000 1.063 495 I CA -0.222 61.010 61.300 -0.113 0.000 1.351 495 I CB 1.190 39.081 38.000 -0.182 0.000 1.410 495 I HN 0.242 nan 8.210 nan 0.000 0.505 496 A N 5.527 128.286 122.820 -0.102 0.000 1.929 496 A HA -0.119 4.202 4.320 0.002 0.000 0.216 496 A C 1.106 178.631 177.584 -0.098 0.000 1.176 496 A CA 0.835 52.828 52.037 -0.074 0.000 0.628 496 A CB -0.360 18.622 19.000 -0.031 0.000 0.816 496 A HN 0.809 nan 8.150 nan 0.000 0.444 497 N N 0.241 118.840 118.700 -0.168 0.000 2.434 497 N HA 0.238 4.980 4.740 0.002 0.000 0.272 497 N C -1.770 173.609 175.510 -0.218 0.000 1.040 497 N CA -1.735 51.214 53.050 -0.167 0.000 0.956 497 N CB 1.610 39.989 38.487 -0.180 0.000 1.108 497 N HN 0.006 nan 8.380 nan 0.000 0.481 498 P HA -0.115 nan 4.420 nan 0.000 0.223 498 P C 0.231 177.469 177.300 -0.102 0.000 1.151 498 P CA 1.207 64.246 63.100 -0.103 0.000 0.787 498 P CB 0.333 31.999 31.700 -0.056 0.000 0.788 499 E N 0.276 120.425 120.200 -0.084 0.000 2.150 499 E HA -0.082 4.269 4.350 0.002 0.000 0.193 499 E C 2.255 178.783 176.600 -0.119 0.000 0.985 499 E CA 1.216 57.616 56.400 -0.001 0.000 0.814 499 E CB -0.479 29.320 29.700 0.165 0.000 0.752 499 E HN 0.218 nan 8.360 nan 0.000 0.466 500 A N 0.538 123.024 122.820 -0.557 0.000 1.929 500 A HA -0.087 4.234 4.320 0.002 0.000 0.216 500 A C 2.405 179.764 177.584 -0.375 0.000 1.176 500 A CA 0.743 52.231 52.037 -0.915 0.000 0.628 500 A CB -0.383 17.593 19.000 -1.706 0.000 0.816 500 A HN 0.117 nan 8.150 nan 0.000 0.444 501 V N 0.157 119.912 119.914 -0.265 0.000 2.407 501 V HA -0.260 3.862 4.120 0.002 0.000 0.248 501 V C 2.672 178.742 176.094 -0.040 0.000 1.055 501 V CA 1.956 64.178 62.300 -0.129 0.000 1.049 501 V CB -0.719 31.026 31.823 -0.129 0.000 0.662 501 V HN 0.516 nan 8.190 nan 0.000 0.455 502 Q N -0.162 119.621 119.800 -0.029 0.000 2.181 502 Q HA -0.241 4.101 4.340 0.002 0.000 0.205 502 Q C 2.246 178.289 176.000 0.071 0.000 0.980 502 Q CA 1.554 57.375 55.803 0.029 0.000 0.862 502 Q CB -0.408 28.354 28.738 0.039 0.000 0.905 502 Q HN 0.699 nan 8.270 nan 0.000 0.429 503 Q N -0.317 119.528 119.800 0.074 0.000 2.364 503 Q HA -0.021 4.320 4.340 0.002 0.000 0.207 503 Q C 1.709 177.813 176.000 0.174 0.000 0.970 503 Q CA 0.527 56.397 55.803 0.113 0.000 0.888 503 Q CB 0.146 28.968 28.738 0.139 0.000 0.951 503 Q HN 0.369 nan 8.270 nan 0.000 0.469 504 L N 0.330 121.654 121.223 0.169 0.000 2.592 504 L HA 0.173 4.514 4.340 0.002 0.000 0.227 504 L C 0.533 177.474 176.870 0.119 0.000 1.127 504 L CA -0.092 54.875 54.840 0.211 0.000 0.884 504 L CB 0.299 42.456 42.059 0.164 0.000 1.065 504 L HN 0.113 nan 8.230 nan 0.000 0.457 505 I N 1.077 121.732 120.570 0.143 0.000 2.301 505 I HA 0.222 4.394 4.170 0.002 0.000 0.292 505 I C 0.672 176.860 176.117 0.119 0.000 1.046 505 I CA -0.364 60.987 61.300 0.085 0.000 1.282 505 I CB 1.144 39.201 38.000 0.095 0.000 1.409 505 I HN -0.036 nan 8.210 nan 0.000 0.484 506 A N 8.132 130.946 122.820 -0.010 0.000 2.440 506 A HA 0.372 4.693 4.320 0.002 0.000 0.251 506 A C 0.009 177.763 177.584 0.283 0.000 1.089 506 A CA -0.445 51.669 52.037 0.128 0.000 0.779 506 A CB 0.284 19.209 19.000 -0.125 0.000 1.022 506 A HN 0.586 nan 8.150 nan 0.000 0.492 507 K N 2.002 122.573 120.400 0.286 0.000 2.130 507 K HA 0.341 4.662 4.320 0.002 0.000 0.268 507 K C -0.480 176.184 176.600 0.108 0.000 0.983 507 K CA -0.882 55.535 56.287 0.217 0.000 0.893 507 K CB 1.737 34.306 32.500 0.116 0.000 1.066 507 K HN 0.588 nan 8.250 nan 0.000 0.450 508 L N 2.121 123.304 121.223 -0.067 0.000 2.525 508 L HA -0.027 4.314 4.340 0.002 0.000 0.278 508 L C -0.150 176.576 176.870 -0.241 0.000 1.218 508 L CA 0.843 55.389 54.840 -0.491 0.000 0.878 508 L CB 0.027 41.911 42.059 -0.293 0.000 1.127 508 L HN 0.556 nan 8.230 nan 0.000 0.492 509 D N 4.827 125.067 120.400 -0.267 0.000 2.404 509 D HA 0.171 4.813 4.640 0.002 0.000 0.267 509 D C 0.787 177.027 176.300 -0.099 0.000 1.194 509 D CA -0.393 53.539 54.000 -0.112 0.000 0.910 509 D CB 0.636 41.407 40.800 -0.048 0.000 1.090 509 D HN 0.488 nan 8.370 nan 0.000 0.511 510 M N 1.340 120.889 119.600 -0.085 0.000 2.279 510 M HA -0.107 4.375 4.480 0.002 0.000 0.264 510 M C 1.246 177.522 176.300 -0.041 0.000 1.062 510 M CA 0.836 56.099 55.300 -0.062 0.000 1.099 510 M CB -0.744 31.826 32.600 -0.049 0.000 1.394 510 M HN 0.393 nan 8.290 nan 0.000 0.426 511 N N 0.392 119.071 118.700 -0.036 0.000 2.289 511 N HA -0.147 4.594 4.740 0.002 0.000 0.184 511 N C 1.126 176.620 175.510 -0.027 0.000 1.016 511 N CA 1.013 54.046 53.050 -0.028 0.000 0.872 511 N CB -0.422 38.050 38.487 -0.025 0.000 0.973 511 N HN 0.378 nan 8.380 nan 0.000 0.433 512 N N 0.293 118.976 118.700 -0.028 0.000 2.280 512 N HA 0.160 4.901 4.740 0.002 0.000 0.192 512 N C -0.275 175.230 175.510 -0.009 0.000 1.109 512 N CA -0.181 52.856 53.050 -0.020 0.000 0.855 512 N CB 0.306 38.784 38.487 -0.015 0.000 0.974 512 N HN 0.157 nan 8.380 nan 0.000 0.482 513 A N 0.198 123.009 122.820 -0.015 0.000 2.366 513 A HA 0.354 4.675 4.320 0.002 0.000 0.249 513 A C -0.141 177.442 177.584 -0.001 0.000 1.084 513 A CA -0.192 51.841 52.037 -0.006 0.000 0.794 513 A CB 0.164 19.152 19.000 -0.020 0.000 1.034 513 A HN 0.227 nan 8.150 nan 0.000 0.491 514 N N 1.672 120.377 118.700 0.008 0.000 2.501 514 N HA 0.422 5.164 4.740 0.002 0.000 0.245 514 N C -2.876 172.637 175.510 0.005 0.000 0.974 514 N CA -1.502 51.552 53.050 0.008 0.000 0.941 514 N CB 1.129 39.626 38.487 0.016 0.000 1.122 514 N HN 0.283 nan 8.380 nan 0.000 0.507 515 P HA 0.024 nan 4.420 nan 0.000 0.265 515 P C 0.418 177.720 177.300 0.002 0.000 1.187 515 P CA 0.086 63.185 63.100 -0.000 0.000 0.766 515 P CB 0.413 32.112 31.700 -0.002 0.000 0.820 516 M N -0.620 118.981 119.600 0.001 0.000 2.682 516 M HA -0.252 4.229 4.480 0.002 0.000 0.196 516 M C 0.222 176.525 176.300 0.005 0.000 0.542 516 M CA 1.354 56.655 55.300 0.002 0.000 0.593 516 M CB -2.083 30.518 32.600 0.002 0.000 2.183 516 M HN 0.530 nan 8.290 nan 0.000 0.663 517 D N -0.464 119.940 120.400 0.007 0.000 3.001 517 D HA 0.259 4.901 4.640 0.002 0.000 0.183 517 D C 0.033 176.342 176.300 0.016 0.000 1.502 517 D CA 1.539 55.546 54.000 0.012 0.000 1.490 517 D CB 0.696 41.505 40.800 0.015 0.000 1.274 517 D HN 0.574 nan 8.370 nan 0.000 0.269 518 C N 0.895 120.208 119.300 0.022 0.000 3.086 518 C HA 0.813 5.274 4.460 0.002 0.000 0.311 518 C C 0.041 175.051 174.990 0.033 0.000 1.260 518 C CA -1.205 57.833 59.018 0.033 0.000 1.426 518 C CB 0.412 28.181 27.740 0.049 0.000 1.826 518 C HN 0.377 nan 8.230 nan 0.000 0.474 519 L N 1.710 122.960 121.223 0.045 0.000 2.488 519 L HA 0.808 5.149 4.340 0.002 0.000 0.249 519 L C 0.667 177.573 176.870 0.060 0.000 1.151 519 L CA -0.051 54.806 54.840 0.028 0.000 0.806 519 L CB 1.151 43.226 42.059 0.028 0.000 1.261 519 L HN 1.100 nan 8.230 nan 0.000 0.484 520 A N -0.051 122.763 122.820 -0.011 0.000 2.549 520 A HA 0.716 5.037 4.320 0.002 0.000 0.297 520 A C -1.965 175.547 177.584 -0.120 0.000 1.061 520 A CA -0.343 51.721 52.037 0.045 0.000 0.690 520 A CB 1.214 20.235 19.000 0.034 0.000 1.287 520 A HN 0.474 nan 8.150 nan 0.000 0.402 521 Y N -0.064 120.327 120.300 0.151 0.000 2.462 521 Y HA 0.696 5.247 4.550 0.002 0.000 0.346 521 Y C 0.251 176.242 175.900 0.152 0.000 0.976 521 Y CA -0.426 57.776 58.100 0.169 0.000 1.044 521 Y CB 2.322 40.927 38.460 0.243 0.000 1.230 521 Y HN 0.785 nan 8.280 nan 0.000 0.455 522 R N 2.913 123.566 120.500 0.256 0.000 2.343 522 R HA 0.560 4.901 4.340 0.002 0.000 0.320 522 R C -2.257 174.215 176.300 0.287 0.000 0.956 522 R CA -0.431 55.788 56.100 0.199 0.000 0.836 522 R CB 0.473 30.840 30.300 0.112 0.000 1.151 522 R HN 0.540 nan 8.270 nan 0.000 0.450 523 F N 4.580 124.577 119.950 0.078 0.000 2.659 523 F HA 0.427 4.955 4.527 0.001 0.000 0.342 523 F C -1.377 174.462 175.800 0.065 0.000 1.168 523 F CA -0.990 57.026 58.000 0.028 0.000 1.003 523 F CB 1.248 40.216 39.000 -0.054 0.000 1.267 523 F HN 0.550 nan 8.300 nan 0.000 0.463 524 D N 6.378 126.549 120.400 -0.382 0.000 2.193 524 D HA 0.521 5.162 4.640 0.002 0.000 0.249 524 D C -0.283 175.661 176.300 -0.594 0.000 1.034 524 D CA 0.092 53.891 54.000 -0.334 0.000 0.902 524 D CB 2.494 43.196 40.800 -0.164 0.000 1.182 524 D HN 0.437 nan 8.370 nan 0.000 0.436 525 I N 0.777 121.122 120.570 -0.375 0.000 2.498 525 I HA 0.263 4.435 4.170 0.002 0.000 0.290 525 I C -0.664 175.361 176.117 -0.153 0.000 1.032 525 I CA -0.977 60.123 61.300 -0.332 0.000 1.073 525 I CB 2.256 40.084 38.000 -0.286 0.000 1.251 525 I HN -0.081 nan 8.210 nan 0.000 0.426 526 V N 6.712 126.563 119.914 -0.104 0.000 2.378 526 V HA 0.465 4.586 4.120 0.002 0.000 0.288 526 V C 0.063 176.156 176.094 -0.001 0.000 1.016 526 V CA -0.565 61.706 62.300 -0.049 0.000 0.840 526 V CB 1.367 33.158 31.823 -0.053 0.000 0.994 526 V HN 0.485 nan 8.190 nan 0.000 0.431 527 L N 3.548 124.783 121.223 0.020 0.000 2.387 527 L HA 0.609 4.950 4.340 0.002 0.000 0.266 527 L C 0.752 177.667 176.870 0.075 0.000 1.059 527 L CA -0.989 53.886 54.840 0.058 0.000 0.801 527 L CB 0.886 42.985 42.059 0.066 0.000 1.223 527 L HN 0.525 nan 8.230 nan 0.000 0.456 528 R N 0.473 121.037 120.500 0.106 0.000 2.583 528 R HA 0.061 4.402 4.340 0.002 0.000 0.274 528 R C 0.344 176.768 176.300 0.208 0.000 0.998 528 R CA 0.080 56.262 56.100 0.138 0.000 1.081 528 R CB 0.019 30.430 30.300 0.184 0.000 0.940 528 R HN 0.829 nan 8.270 nan 0.000 0.413 529 G N 1.862 110.729 108.800 0.112 0.000 2.380 529 G HA2 -0.046 3.915 3.960 0.002 0.000 0.242 529 G HA3 -0.046 3.915 3.960 0.002 0.000 0.242 529 G C -0.580 174.508 174.900 0.313 0.000 1.298 529 G CA -0.283 44.913 45.100 0.159 0.000 0.878 529 G HN 0.562 nan 8.290 nan 0.000 0.542 530 Q N 0.939 120.902 119.800 0.271 0.000 2.322 530 Q HA 0.524 4.866 4.340 0.002 0.000 0.265 530 Q C 0.151 176.001 176.000 -0.251 0.000 0.985 530 Q CA -0.911 54.765 55.803 -0.212 0.000 0.849 530 Q CB 1.164 29.785 28.738 -0.195 0.000 1.274 530 Q HN 0.786 nan 8.270 nan 0.000 0.449 531 R N 0.126 120.417 120.500 -0.349 0.000 2.888 531 R HA 0.776 5.118 4.340 0.002 0.000 0.264 531 R C -1.078 175.022 176.300 -0.334 0.000 1.045 531 R CA -0.891 54.995 56.100 -0.358 0.000 0.962 531 R CB 0.724 30.847 30.300 -0.295 0.000 1.210 531 R HN 0.372 nan 8.270 nan 0.000 0.479 532 K N 0.443 120.669 120.400 -0.289 0.000 2.154 532 K HA 0.276 4.598 4.320 0.002 0.000 0.264 532 K C 0.248 176.680 176.600 -0.280 0.000 1.008 532 K CA -0.111 56.035 56.287 -0.235 0.000 0.937 532 K CB 0.457 32.853 32.500 -0.174 0.000 1.002 532 K HN 0.772 nan 8.250 nan 0.000 0.469 533 T N -0.164 114.264 114.554 -0.210 0.000 2.926 533 T HA 0.455 4.807 4.350 0.002 0.000 0.307 533 T C 0.039 174.661 174.700 -0.130 0.000 1.059 533 T CA 0.145 62.131 62.100 -0.191 0.000 1.122 533 T CB 0.046 68.858 68.868 -0.093 0.000 0.972 533 T HN 1.088 nan 8.240 nan 0.000 0.545 534 H N -0.617 118.417 119.070 -0.061 0.000 2.974 534 H HA 0.448 5.005 4.556 0.002 0.000 0.366 534 H C -0.465 174.857 175.328 -0.010 0.000 1.155 534 H CA -2.652 53.309 56.048 -0.145 0.000 1.186 534 H CB -0.268 29.413 29.762 -0.135 0.000 1.799 534 H HN 0.571 nan 8.280 nan 0.000 0.541 535 F N -0.451 119.573 119.950 0.123 0.000 3.019 535 F HA -0.256 4.272 4.527 0.002 0.000 0.259 535 F C 0.528 176.369 175.800 0.068 0.000 0.976 535 F CA 1.247 59.276 58.000 0.047 0.000 0.876 535 F CB -1.567 37.417 39.000 -0.026 0.000 0.784 535 F HN 0.704 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.295 120.200 0.159 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.474 56.400 0.124 0.000 0.976 536 E CB 0.000 29.749 29.700 0.082 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440