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 3pcf_1_N 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 0.000 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N -0.084 122.736 122.820 -0.001 0.000 2.366 302 A HA 0.640 4.961 4.320 0.001 0.000 0.249 302 A C 0.190 177.779 177.584 0.008 0.000 1.084 302 A CA 0.745 52.783 52.037 0.003 0.000 0.794 302 A CB -0.180 18.820 19.000 -0.000 0.000 1.034 302 A HN 0.981 nan 8.150 nan 0.000 0.491 303 Q N 0.150 119.958 119.800 0.013 0.000 2.397 303 Q HA 0.513 4.854 4.340 0.001 0.000 0.275 303 Q C -0.959 175.053 176.000 0.020 0.000 1.090 303 Q CA -0.284 55.526 55.803 0.012 0.000 0.809 303 Q CB 1.276 30.017 28.738 0.004 0.000 1.362 303 Q HN 0.875 nan 8.270 nan 0.000 0.431 304 D N 0.746 121.156 120.400 0.016 0.000 2.498 304 D HA 0.134 4.775 4.640 0.001 0.000 0.229 304 D C 0.456 176.756 176.300 -0.000 0.000 1.188 304 D CA 0.435 54.447 54.000 0.020 0.000 1.028 304 D CB 0.157 40.969 40.800 0.020 0.000 1.087 304 D HN 0.635 nan 8.370 nan 0.000 0.510 305 N N 0.292 118.988 118.700 -0.006 0.000 2.317 305 N HA 0.069 4.810 4.740 0.001 0.000 0.199 305 N C -0.282 175.179 175.510 -0.082 0.000 1.145 305 N CA -0.307 52.719 53.050 -0.040 0.000 0.882 305 N CB 0.602 39.067 38.487 -0.036 0.000 1.113 305 N HN 0.018 nan 8.380 nan 0.000 0.486 306 S N -0.155 115.489 115.700 -0.092 0.000 2.704 306 S HA 0.623 5.093 4.470 0.001 0.000 0.305 306 S C -0.650 173.810 174.600 -0.234 0.000 1.107 306 S CA -0.858 57.202 58.200 -0.235 0.000 0.993 306 S CB 1.724 64.681 63.200 -0.405 0.000 1.110 306 S HN 0.063 nan 8.310 nan 0.000 0.534 307 R N 0.483 120.747 120.500 -0.393 0.000 2.686 307 R HA 0.529 4.870 4.340 0.001 0.000 0.283 307 R C -1.778 174.250 176.300 -0.453 0.000 0.978 307 R CA -0.430 55.521 56.100 -0.248 0.000 0.897 307 R CB 1.096 31.297 30.300 -0.165 0.000 1.192 307 R HN 0.526 nan 8.270 nan 0.000 0.457 308 F N 0.486 120.453 119.950 0.028 0.000 2.469 308 F HA 0.347 4.874 4.527 0.001 0.000 0.332 308 F C 0.699 176.523 175.800 0.040 0.000 1.103 308 F CA -1.106 56.921 58.000 0.045 0.000 0.979 308 F CB 1.396 40.420 39.000 0.040 0.000 1.137 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.900 124.922 119.914 0.180 0.000 2.540 309 V HA -0.064 4.057 4.120 0.001 0.000 0.297 309 V C 0.563 176.715 176.094 0.096 0.000 1.024 309 V CA -0.355 61.997 62.300 0.087 0.000 1.105 309 V CB -0.385 31.430 31.823 -0.014 0.000 0.938 309 V HN 0.342 nan 8.190 nan 0.000 0.482 310 I N 5.643 126.257 120.570 0.073 0.000 2.826 310 I HA 0.007 4.178 4.170 0.001 0.000 0.295 310 I C 1.214 177.374 176.117 0.072 0.000 1.213 310 I CA 0.425 61.769 61.300 0.073 0.000 1.436 310 I CB -0.531 37.504 38.000 0.058 0.000 1.348 310 I HN 0.623 nan 8.210 nan 0.000 0.570 311 R N 3.735 124.292 120.500 0.094 0.000 2.623 311 R HA 0.000 4.341 4.340 0.001 0.000 0.271 311 R C -0.051 176.336 176.300 0.144 0.000 1.043 311 R CA -0.254 55.931 56.100 0.141 0.000 1.083 311 R CB 0.323 30.714 30.300 0.151 0.000 0.974 311 R HN 0.468 nan 8.270 nan 0.000 0.436 312 D N 2.425 122.934 120.400 0.181 0.000 2.456 312 D HA 0.077 4.718 4.640 0.001 0.000 0.219 312 D C 0.459 176.927 176.300 0.279 0.000 1.126 312 D CA -0.242 53.855 54.000 0.162 0.000 0.890 312 D CB 0.530 41.375 40.800 0.075 0.000 1.025 312 D HN 0.329 nan 8.370 nan 0.000 0.511 313 R N 2.182 122.812 120.500 0.218 0.000 2.357 313 R HA 0.064 4.405 4.340 0.001 0.000 0.202 313 R C 1.014 177.425 176.300 0.186 0.000 1.047 313 R CA 0.348 56.574 56.100 0.211 0.000 1.034 313 R CB 0.246 30.627 30.300 0.135 0.000 0.875 313 R HN 0.358 nan 8.270 nan 0.000 0.473 314 N N -0.673 118.139 118.700 0.186 0.000 2.356 314 N HA -0.093 4.648 4.740 0.001 0.000 0.178 314 N C 0.878 176.498 175.510 0.183 0.000 1.075 314 N CA 0.373 53.515 53.050 0.152 0.000 0.889 314 N CB 0.239 38.800 38.487 0.123 0.000 0.999 314 N HN 0.393 nan 8.380 nan 0.000 0.464 315 W N 1.876 123.178 121.300 0.003 0.000 2.526 315 W HA 0.022 4.682 4.660 -0.001 0.000 0.294 315 W C 0.408 176.869 176.519 -0.096 0.000 1.181 315 W CA 0.707 58.009 57.345 -0.072 0.000 1.373 315 W CB -0.236 29.141 29.460 -0.138 0.000 1.112 315 W HN -0.031 nan 8.180 nan 0.000 0.545 316 H N 1.832 120.996 119.070 0.156 0.000 2.771 316 H HA 0.088 4.645 4.556 0.002 0.000 0.364 316 H C -1.732 173.597 175.328 0.002 0.000 1.133 316 H CA -0.963 55.119 56.048 0.057 0.000 1.423 316 H CB 0.165 29.999 29.762 0.120 0.000 1.425 316 H HN -0.090 nan 8.280 nan 0.000 0.606 317 P HA 0.004 nan 4.420 nan 0.000 0.269 317 P C 0.024 177.383 177.300 0.097 0.000 1.215 317 P CA -0.344 62.797 63.100 0.069 0.000 0.780 317 P CB 1.156 32.895 31.700 0.064 0.000 0.898 318 K N 1.130 121.574 120.400 0.073 0.000 2.120 318 K HA 0.296 4.617 4.320 0.001 0.000 0.245 318 K C 1.514 178.157 176.600 0.072 0.000 1.024 318 K CA -0.338 55.991 56.287 0.070 0.000 0.906 318 K CB 0.157 32.690 32.500 0.055 0.000 1.051 318 K HN 0.446 nan 8.250 nan 0.000 0.491 319 A N 0.975 123.829 122.820 0.057 0.000 1.855 319 A HA -0.089 4.232 4.320 0.001 0.000 0.215 319 A C 0.784 178.395 177.584 0.045 0.000 1.191 319 A CA 0.961 53.027 52.037 0.049 0.000 0.613 319 A CB -0.225 18.794 19.000 0.032 0.000 0.829 319 A HN 0.416 nan 8.150 nan 0.000 0.442 320 L N 2.054 123.300 121.223 0.037 0.000 2.268 320 L HA 0.449 4.790 4.340 0.001 0.000 0.289 320 L C -0.099 176.798 176.870 0.045 0.000 1.064 320 L CA 0.821 55.679 54.840 0.030 0.000 0.824 320 L CB 0.506 42.577 42.059 0.019 0.000 1.202 320 L HN 0.272 nan 8.230 nan 0.000 0.433 321 T N 2.697 117.289 114.554 0.062 0.000 3.209 321 T HA 0.392 4.743 4.350 0.001 0.000 0.366 321 T C -1.980 172.777 174.700 0.095 0.000 1.293 321 T CA -1.391 60.760 62.100 0.085 0.000 1.417 321 T CB 0.937 69.878 68.868 0.120 0.000 1.013 321 T HN 0.347 nan 8.240 nan 0.000 0.572 322 P HA -0.173 nan 4.420 nan 0.000 0.220 322 P C 1.120 178.457 177.300 0.061 0.000 1.155 322 P CA 1.297 64.421 63.100 0.040 0.000 0.880 322 P CB 0.107 31.819 31.700 0.021 0.000 0.790 323 D N -2.730 117.718 120.400 0.080 0.000 2.221 323 D HA -0.158 4.483 4.640 0.001 0.000 0.204 323 D C 0.576 176.981 176.300 0.174 0.000 0.982 323 D CA 0.922 54.975 54.000 0.088 0.000 0.857 323 D CB -0.630 40.210 40.800 0.066 0.000 0.934 323 D HN 0.238 nan 8.370 nan 0.000 0.475 324 Y N 2.143 122.480 120.300 0.061 0.000 2.676 324 Y HA 0.183 4.734 4.550 0.002 0.000 0.338 324 Y C 1.050 177.000 175.900 0.082 0.000 1.057 324 Y CA -1.157 57.020 58.100 0.128 0.000 1.314 324 Y CB -0.281 38.266 38.460 0.144 0.000 1.164 324 Y HN -0.250 nan 8.280 nan 0.000 0.509 325 K N 1.527 121.992 120.400 0.109 0.000 2.032 325 K HA -0.237 4.084 4.320 0.001 0.000 0.218 325 K C 1.641 178.151 176.600 -0.150 0.000 1.054 325 K CA 2.665 58.929 56.287 -0.040 0.000 0.941 325 K CB -0.230 32.245 32.500 -0.043 0.000 0.720 325 K HN 0.568 nan 8.250 nan 0.000 0.449 326 T N 0.903 115.298 114.554 -0.265 0.000 2.803 326 T HA -0.172 4.179 4.350 0.001 0.000 0.269 326 T C 2.068 176.560 174.700 -0.345 0.000 1.052 326 T CA 1.645 63.563 62.100 -0.303 0.000 1.136 326 T CB -0.401 68.295 68.868 -0.288 0.000 0.864 326 T HN 0.450 nan 8.240 nan 0.000 0.467 327 S N 1.411 116.818 115.700 -0.488 0.000 2.419 327 S HA -0.089 4.382 4.470 0.001 0.000 0.235 327 S C 1.968 176.496 174.600 -0.120 0.000 1.019 327 S CA 0.703 58.748 58.200 -0.259 0.000 0.982 327 S CB -0.851 62.260 63.200 -0.149 0.000 0.789 327 S HN 0.516 nan 8.310 nan 0.000 0.490 328 I N 2.308 122.816 120.570 -0.103 0.000 2.091 328 I HA -0.201 3.970 4.170 0.001 0.000 0.239 328 I C 2.923 179.011 176.117 -0.048 0.000 1.061 328 I CA 1.698 62.964 61.300 -0.056 0.000 1.317 328 I CB -0.526 37.448 38.000 -0.044 0.000 1.031 328 I HN 0.476 nan 8.210 nan 0.000 0.401 329 A N -0.267 122.519 122.820 -0.057 0.000 2.218 329 A HA 0.088 4.409 4.320 0.001 0.000 0.209 329 A C 1.886 179.445 177.584 -0.042 0.000 1.168 329 A CA 0.362 52.373 52.037 -0.043 0.000 0.804 329 A CB -0.240 18.737 19.000 -0.039 0.000 0.834 329 A HN 0.318 nan 8.150 nan 0.000 0.482 330 R N 0.519 120.985 120.500 -0.057 0.000 2.633 330 R HA 0.175 4.515 4.340 0.001 0.000 0.348 330 R C -0.639 175.643 176.300 -0.030 0.000 1.100 330 R CA 0.331 56.403 56.100 -0.046 0.000 1.068 330 R CB 0.408 30.670 30.300 -0.063 0.000 1.351 330 R HN 0.492 nan 8.270 nan 0.000 0.575 331 S N -0.096 115.590 115.700 -0.023 0.000 2.513 331 S HA 0.605 5.076 4.470 0.001 0.000 0.299 331 S C -2.543 172.055 174.600 -0.003 0.000 1.087 331 S CA -1.731 56.464 58.200 -0.008 0.000 1.012 331 S CB 2.133 65.331 63.200 -0.004 0.000 1.044 331 S HN -0.125 nan 8.310 nan 0.000 0.485 332 P HA 0.406 nan 4.420 nan 0.000 0.271 332 P C 0.248 177.551 177.300 0.005 0.000 1.233 332 P CA -0.604 62.499 63.100 0.004 0.000 0.789 332 P CB 0.493 32.198 31.700 0.008 0.000 0.951 333 R N -0.800 119.703 120.500 0.005 0.000 2.394 333 R HA 0.185 4.525 4.340 0.001 0.000 0.220 333 R C 0.272 176.576 176.300 0.008 0.000 0.887 333 R CA 0.311 56.414 56.100 0.006 0.000 1.034 333 R CB 0.180 30.482 30.300 0.003 0.000 1.179 333 R HN 0.521 nan 8.270 nan 0.000 0.561 334 Q N 0.446 120.251 119.800 0.008 0.000 2.227 334 Q HA 0.500 4.841 4.340 0.001 0.000 0.245 334 Q C -0.377 175.630 176.000 0.012 0.000 0.926 334 Q CA -0.423 55.386 55.803 0.009 0.000 0.895 334 Q CB 1.706 30.449 28.738 0.008 0.000 1.230 334 Q HN 0.083 nan 8.270 nan 0.000 0.450 335 A N 2.345 125.173 122.820 0.014 0.000 2.407 335 A HA 0.334 4.655 4.320 0.001 0.000 0.248 335 A C 0.073 177.667 177.584 0.017 0.000 1.082 335 A CA -0.395 51.652 52.037 0.017 0.000 0.785 335 A CB 0.067 19.078 19.000 0.018 0.000 1.020 335 A HN 0.696 nan 8.150 nan 0.000 0.489 336 L N 1.395 122.629 121.223 0.019 0.000 2.483 336 L HA 0.179 4.520 4.340 0.001 0.000 0.275 336 L C -0.140 176.741 176.870 0.019 0.000 1.220 336 L CA -0.341 54.510 54.840 0.018 0.000 0.833 336 L CB 0.248 42.319 42.059 0.020 0.000 1.102 336 L HN 0.396 nan 8.230 nan 0.000 0.490 337 V N 1.686 121.610 119.914 0.017 0.000 2.394 337 V HA 0.185 4.306 4.120 0.001 0.000 0.282 337 V C 0.266 176.373 176.094 0.020 0.000 1.031 337 V CA -0.424 61.887 62.300 0.018 0.000 0.881 337 V CB 1.466 33.299 31.823 0.016 0.000 0.982 337 V HN 0.793 nan 8.190 nan 0.000 0.451 338 S N 6.206 121.920 115.700 0.023 0.000 2.545 338 S HA 0.668 5.139 4.470 0.001 0.000 0.275 338 S C -0.149 174.466 174.600 0.026 0.000 1.299 338 S CA -0.327 57.889 58.200 0.027 0.000 1.048 338 S CB 0.502 63.719 63.200 0.029 0.000 0.938 338 S HN 0.679 nan 8.310 nan 0.000 0.496 339 I N 0.174 120.761 120.570 0.028 0.000 2.828 339 I HA 0.706 4.877 4.170 0.001 0.000 0.302 339 I C -2.629 173.508 176.117 0.034 0.000 1.101 339 I CA -2.709 58.608 61.300 0.028 0.000 1.031 339 I CB 1.363 39.377 38.000 0.024 0.000 1.231 339 I HN 0.326 nan 8.210 nan 0.000 0.427 340 P HA 0.273 nan 4.420 nan 0.000 0.274 340 P C -1.186 176.140 177.300 0.043 0.000 1.231 340 P CA -0.234 62.889 63.100 0.038 0.000 0.790 340 P CB 0.653 32.373 31.700 0.034 0.000 0.951 341 Q N 0.563 120.396 119.800 0.054 0.000 2.352 341 Q HA 0.422 4.763 4.340 0.001 0.000 0.260 341 Q C 0.351 176.383 176.000 0.054 0.000 0.976 341 Q CA 0.025 55.869 55.803 0.068 0.000 0.881 341 Q CB 0.669 29.470 28.738 0.105 0.000 1.235 341 Q HN 0.659 nan 8.270 nan 0.000 0.419 342 S N 0.784 116.516 115.700 0.054 0.000 2.685 342 S HA 0.366 4.837 4.470 0.001 0.000 0.282 342 S C 0.573 175.202 174.600 0.049 0.000 1.159 342 S CA -0.904 57.321 58.200 0.043 0.000 0.833 342 S CB 0.561 63.780 63.200 0.031 0.000 1.151 342 S HN 0.756 nan 8.310 nan 0.000 0.485 343 I N 1.428 122.021 120.570 0.039 0.000 2.236 343 I HA -0.214 3.957 4.170 0.001 0.000 0.249 343 I C 2.269 178.407 176.117 0.035 0.000 1.102 343 I CA 1.886 63.209 61.300 0.038 0.000 1.365 343 I CB -0.399 37.616 38.000 0.025 0.000 1.051 343 I HN 0.781 nan 8.210 nan 0.000 0.420 344 S N 0.455 116.171 115.700 0.027 0.000 2.359 344 S HA -0.241 4.230 4.470 0.001 0.000 0.223 344 S C 1.649 176.260 174.600 0.019 0.000 1.039 344 S CA 2.045 60.257 58.200 0.019 0.000 1.042 344 S CB -0.251 62.959 63.200 0.017 0.000 0.915 344 S HN 0.531 nan 8.310 nan 0.000 0.439 345 E N 0.223 120.441 120.200 0.030 0.000 2.442 345 E HA 0.037 4.388 4.350 0.001 0.000 0.195 345 E C 1.853 178.472 176.600 0.031 0.000 1.030 345 E CA 0.900 57.312 56.400 0.021 0.000 0.869 345 E CB -0.247 29.470 29.700 0.028 0.000 0.857 345 E HN 0.666 nan 8.360 nan 0.000 0.505 346 T N -2.271 112.340 114.554 0.094 0.000 3.086 346 T HA 0.108 4.459 4.350 0.001 0.000 0.250 346 T C 0.818 175.622 174.700 0.173 0.000 1.074 346 T CA 0.108 62.340 62.100 0.221 0.000 0.988 346 T CB -0.293 68.748 68.868 0.289 0.000 0.988 346 T HN 0.126 nan 8.240 nan 0.000 0.530 347 T N -1.681 112.912 114.554 0.065 0.000 2.940 347 T HA 0.807 5.157 4.350 0.001 0.000 0.288 347 T C -0.009 174.684 174.700 -0.011 0.000 1.045 347 T CA -0.491 61.630 62.100 0.036 0.000 1.018 347 T CB 1.926 70.810 68.868 0.027 0.000 1.151 347 T HN 0.536 nan 8.240 nan 0.000 0.529 348 G N 0.633 109.416 108.800 -0.027 0.000 2.523 348 G HA2 0.636 4.597 3.960 0.001 0.000 0.291 348 G HA3 0.636 4.597 3.960 0.001 0.000 0.291 348 G C -3.148 171.687 174.900 -0.109 0.000 1.450 348 G CA -1.127 43.942 45.100 -0.052 0.000 0.790 348 G HN 0.801 nan 8.290 nan 0.000 0.496 349 P HA 0.240 nan 4.420 nan 0.000 0.275 349 P C -1.074 175.872 177.300 -0.591 0.000 1.228 349 P CA -0.471 62.368 63.100 -0.435 0.000 0.786 349 P CB 1.340 32.679 31.700 -0.603 0.000 0.927 350 N N 1.869 120.234 118.700 -0.558 0.000 2.417 350 N HA 0.171 4.912 4.740 0.001 0.000 0.274 350 N C -0.555 174.655 175.510 -0.498 0.000 0.987 350 N CA -0.441 52.378 53.050 -0.385 0.000 0.912 350 N CB 0.478 38.850 38.487 -0.192 0.000 1.177 350 N HN 0.151 nan 8.380 nan 0.000 0.490 351 F N 1.512 121.477 119.950 0.025 0.000 2.660 351 F HA 0.232 4.760 4.527 0.001 0.000 0.302 351 F C 2.141 177.983 175.800 0.070 0.000 1.103 351 F CA -0.275 57.759 58.000 0.056 0.000 1.340 351 F CB 0.098 39.176 39.000 0.130 0.000 1.048 351 F HN 0.432 nan 8.300 nan 0.000 0.551 352 S N -0.457 115.256 115.700 0.022 0.000 2.374 352 S HA -0.260 4.211 4.470 0.001 0.000 0.227 352 S C 1.422 175.967 174.600 -0.092 0.000 1.037 352 S CA 1.724 59.864 58.200 -0.101 0.000 1.024 352 S CB -0.496 62.457 63.200 -0.412 0.000 0.861 352 S HN 0.583 nan 8.310 nan 0.000 0.456 353 H N -0.622 118.522 119.070 0.124 0.000 2.526 353 H HA 0.331 4.888 4.556 0.002 0.000 0.274 353 H C 0.044 175.395 175.328 0.039 0.000 0.999 353 H CA -0.606 55.488 56.048 0.078 0.000 1.157 353 H CB 0.084 29.867 29.762 0.036 0.000 1.407 353 H HN 0.163 nan 8.280 nan 0.000 0.568 354 L N 1.420 122.692 121.223 0.082 0.000 2.426 354 L HA 0.243 4.584 4.340 0.001 0.000 0.271 354 L C 0.903 177.605 176.870 -0.279 0.000 1.169 354 L CA -0.066 54.677 54.840 -0.162 0.000 0.836 354 L CB 0.740 42.601 42.059 -0.330 0.000 1.112 354 L HN 0.145 nan 8.230 nan 0.000 0.465 355 G N 4.865 113.536 108.800 -0.215 0.000 2.519 355 G HA2 0.299 4.259 3.960 0.001 0.000 0.306 355 G HA3 0.299 4.259 3.960 0.001 0.000 0.306 355 G C -0.627 174.177 174.900 -0.161 0.000 0.965 355 G CA -0.368 44.670 45.100 -0.103 0.000 1.291 355 G HN 0.420 nan 8.290 nan 0.000 0.450 356 F N 1.637 121.616 119.950 0.048 0.000 2.396 356 F HA 0.476 5.004 4.527 0.002 0.000 0.343 356 F C 1.310 177.130 175.800 0.032 0.000 1.104 356 F CA -0.293 57.734 58.000 0.045 0.000 1.161 356 F CB 1.365 40.393 39.000 0.048 0.000 1.146 356 F HN 0.482 nan 8.300 nan 0.000 0.522 357 G N 0.728 109.655 108.800 0.212 0.000 2.572 357 G HA2 0.392 4.353 3.960 0.001 0.000 0.261 357 G HA3 0.392 4.353 3.960 0.001 0.000 0.261 357 G C 0.783 175.745 174.900 0.102 0.000 1.197 357 G CA -0.196 44.968 45.100 0.107 0.000 0.870 357 G HN 0.901 nan 8.290 nan 0.000 0.548 358 A N -0.058 122.732 122.820 -0.049 0.000 1.940 358 A HA -0.090 4.230 4.320 0.001 0.000 0.219 358 A C 1.553 179.098 177.584 -0.066 0.000 1.176 358 A CA 1.402 53.346 52.037 -0.156 0.000 0.631 358 A CB -0.398 18.327 19.000 -0.458 0.000 0.814 358 A HN 0.636 nan 8.150 nan 0.000 0.446 359 H N -0.774 118.399 119.070 0.172 0.000 2.488 359 H HA 0.177 4.734 4.556 0.001 0.000 0.294 359 H C 0.170 175.578 175.328 0.132 0.000 1.088 359 H CA -0.153 55.955 56.048 0.100 0.000 1.086 359 H CB -0.043 29.740 29.762 0.035 0.000 1.569 359 H HN 0.407 nan 8.280 nan 0.000 0.548 360 D N 0.295 120.906 120.400 0.350 0.000 2.182 360 D HA -0.141 4.500 4.640 0.001 0.000 0.201 360 D C 1.852 178.374 176.300 0.370 0.000 0.986 360 D CA 1.297 55.498 54.000 0.334 0.000 0.847 360 D CB -0.009 41.020 40.800 0.381 0.000 0.942 360 D HN 0.767 nan 8.370 nan 0.000 0.467 361 H N -2.609 116.606 119.070 0.241 0.000 2.551 361 H HA 0.238 4.795 4.556 0.001 0.000 0.271 361 H C -0.234 175.302 175.328 0.346 0.000 0.984 361 H CA -0.286 55.961 56.048 0.331 0.000 1.164 361 H CB 0.358 30.146 29.762 0.044 0.000 1.437 361 H HN -0.201 nan 8.280 nan 0.000 0.550 362 D N 1.008 121.239 120.400 -0.281 0.000 2.462 362 D HA 0.088 4.729 4.640 0.001 0.000 0.249 362 D C 0.495 176.787 176.300 -0.012 0.000 1.117 362 D CA -0.570 53.316 54.000 -0.189 0.000 0.900 362 D CB 0.908 41.507 40.800 -0.335 0.000 1.039 362 D HN 0.204 nan 8.370 nan 0.000 0.516 363 L N 3.016 124.274 121.223 0.058 0.000 2.353 363 L HA -0.068 4.273 4.340 0.001 0.000 0.220 363 L C 2.019 178.958 176.870 0.114 0.000 1.133 363 L CA 0.637 55.506 54.840 0.048 0.000 0.798 363 L CB -0.261 41.846 42.059 0.080 0.000 0.922 363 L HN 0.437 nan 8.230 nan 0.000 0.445 364 L N -1.463 119.822 121.223 0.103 0.000 2.291 364 L HA -0.062 4.279 4.340 0.001 0.000 0.214 364 L C 1.714 178.606 176.870 0.037 0.000 1.120 364 L CA 1.650 56.547 54.840 0.095 0.000 0.799 364 L CB -0.108 41.986 42.059 0.058 0.000 0.925 364 L HN 0.212 nan 8.230 nan 0.000 0.446 365 L N -1.442 119.762 121.223 -0.032 0.000 3.039 365 L HA 0.175 4.516 4.340 0.001 0.000 0.269 365 L C 1.211 178.080 176.870 -0.001 0.000 1.169 365 L CA 0.017 54.801 54.840 -0.092 0.000 0.986 365 L CB -0.126 41.688 42.059 -0.410 0.000 1.377 365 L HN 0.222 nan 8.230 nan 0.000 0.575 366 N N 0.416 119.152 118.700 0.061 0.000 2.461 366 N HA -0.067 4.674 4.740 0.001 0.000 0.188 366 N C 0.133 175.727 175.510 0.139 0.000 1.134 366 N CA 0.195 53.318 53.050 0.121 0.000 0.878 366 N CB 0.015 38.581 38.487 0.132 0.000 0.972 366 N HN 0.227 nan 8.380 nan 0.000 0.456 372 L N 1.731 122.983 121.223 0.048 0.000 2.334 372 L HA 0.603 4.943 4.340 0.001 0.000 0.277 372 L C -1.744 175.162 176.870 0.061 0.000 1.075 372 L CA -2.170 52.702 54.840 0.052 0.000 0.804 372 L CB 0.954 43.029 42.059 0.027 0.000 1.174 372 L HN 0.313 nan 8.230 nan 0.000 0.438 373 P HA 0.238 nan 4.420 nan 0.000 0.272 373 P C -0.461 176.822 177.300 -0.029 0.000 1.223 373 P CA -0.174 62.956 63.100 0.049 0.000 0.784 373 P CB 0.656 32.415 31.700 0.098 0.000 0.923 374 I N 0.852 121.380 120.570 -0.070 0.000 2.396 374 I HA 0.609 4.779 4.170 0.001 0.000 0.292 374 I C 1.028 177.060 176.117 -0.141 0.000 0.999 374 I CA 0.436 61.688 61.300 -0.081 0.000 1.310 374 I CB 0.814 38.775 38.000 -0.065 0.000 1.404 374 I HN 0.638 nan 8.210 nan 0.000 0.496 375 G N 4.618 113.347 108.800 -0.118 0.000 2.353 375 G HA2 -0.050 3.911 3.960 0.001 0.000 0.424 375 G HA3 -0.050 3.911 3.960 0.001 0.000 0.424 375 G C -1.250 173.582 174.900 -0.113 0.000 1.320 375 G CA -0.995 44.017 45.100 -0.147 0.000 0.995 375 G HN 0.580 nan 8.290 nan 0.000 0.580 376 E N 0.855 120.984 120.200 -0.119 0.000 2.159 376 E HA 0.276 4.627 4.350 0.001 0.000 0.272 376 E C 0.499 177.071 176.600 -0.047 0.000 1.138 376 E CA -0.009 56.346 56.400 -0.074 0.000 0.915 376 E CB 0.473 30.128 29.700 -0.076 0.000 1.028 376 E HN 0.393 nan 8.360 nan 0.000 0.423 377 R N 3.512 124.005 120.500 -0.013 0.000 2.421 377 R HA 0.263 4.604 4.340 0.001 0.000 0.305 377 R C 0.257 176.596 176.300 0.065 0.000 1.039 377 R CA 0.214 56.327 56.100 0.021 0.000 1.003 377 R CB -0.115 30.199 30.300 0.023 0.000 0.959 377 R HN 0.539 nan 8.270 nan 0.000 0.427 378 I N -0.882 119.748 120.570 0.100 0.000 2.913 378 I HA 0.510 4.681 4.170 0.001 0.000 0.302 378 I C -0.826 175.410 176.117 0.199 0.000 1.246 378 I CA -1.268 60.138 61.300 0.175 0.000 1.010 378 I CB 2.002 40.163 38.000 0.268 0.000 1.259 378 I HN 0.379 nan 8.210 nan 0.000 0.434 379 I N 4.248 124.947 120.570 0.215 0.000 2.392 379 I HA 0.476 4.647 4.170 0.001 0.000 0.295 379 I C -0.625 175.676 176.117 0.308 0.000 0.985 379 I CA -1.077 60.359 61.300 0.226 0.000 1.221 379 I CB 1.978 40.069 38.000 0.151 0.000 1.366 379 I HN 0.310 nan 8.210 nan 0.000 0.467 380 V N 5.805 125.942 119.914 0.372 0.000 2.378 380 V HA 0.772 4.893 4.120 0.001 0.000 0.288 380 V C 0.036 176.367 176.094 0.396 0.000 1.016 380 V CA -0.277 62.295 62.300 0.455 0.000 0.840 380 V CB 1.185 33.343 31.823 0.558 0.000 0.994 380 V HN 0.873 nan 8.190 nan 0.000 0.431 381 A N 3.634 126.574 122.820 0.201 0.000 2.527 381 A HA 1.085 5.406 4.320 0.001 0.000 0.293 381 A C -0.043 177.391 177.584 -0.250 0.000 1.117 381 A CA -0.086 51.844 52.037 -0.178 0.000 0.723 381 A CB 2.248 21.193 19.000 -0.092 0.000 1.313 381 A HN 1.501 nan 8.150 nan 0.000 0.411 382 G N -0.390 108.043 108.800 -0.612 0.000 2.321 382 G HA2 0.519 4.480 3.960 0.001 0.000 0.296 382 G HA3 0.519 4.480 3.960 0.001 0.000 0.296 382 G C -1.670 173.150 174.900 -0.133 0.000 1.287 382 G CA -0.756 44.220 45.100 -0.206 0.000 0.846 382 G HN 0.733 nan 8.290 nan 0.000 0.508 383 R N -0.777 119.717 120.500 -0.010 0.000 2.686 383 R HA 0.647 4.988 4.340 0.001 0.000 0.286 383 R C -1.142 175.143 176.300 -0.025 0.000 0.969 383 R CA -0.633 55.365 56.100 -0.170 0.000 0.898 383 R CB 2.325 32.364 30.300 -0.435 0.000 1.183 383 R HN 0.382 nan 8.270 nan 0.000 0.456 384 V N 5.097 125.005 119.914 -0.010 0.000 2.350 384 V HA 0.338 4.459 4.120 0.001 0.000 0.276 384 V C 0.175 176.243 176.094 -0.044 0.000 1.028 384 V CA -0.553 61.749 62.300 0.003 0.000 0.860 384 V CB 1.073 32.930 31.823 0.057 0.000 0.990 384 V HN 0.561 nan 8.190 nan 0.000 0.453 385 V N 1.698 121.585 119.914 -0.044 0.000 3.113 385 V HA 0.856 4.977 4.120 0.001 0.000 0.316 385 V C -0.534 175.563 176.094 0.005 0.000 1.125 385 V CA -0.806 61.477 62.300 -0.028 0.000 1.026 385 V CB 2.259 34.054 31.823 -0.047 0.000 1.080 385 V HN 0.775 nan 8.190 nan 0.000 0.444 386 D N 0.699 121.121 120.400 0.036 0.000 2.478 386 D HA 0.277 4.917 4.640 0.001 0.000 0.263 386 D C 0.709 177.014 176.300 0.008 0.000 1.153 386 D CA -0.365 53.674 54.000 0.065 0.000 1.038 386 D CB 1.200 42.087 40.800 0.145 0.000 1.120 386 D HN 0.621 nan 8.370 nan 0.000 0.564 387 Q N -1.286 118.478 119.800 -0.059 0.000 2.291 387 Q HA -0.110 4.231 4.340 0.001 0.000 0.205 387 Q C 1.015 176.867 176.000 -0.246 0.000 0.970 387 Q CA 1.071 56.749 55.803 -0.208 0.000 0.876 387 Q CB -0.252 28.300 28.738 -0.309 0.000 0.935 387 Q HN 0.537 nan 8.270 nan 0.000 0.455 388 Y N -1.038 119.248 120.300 -0.023 0.000 2.546 388 Y HA 0.148 4.699 4.550 0.002 0.000 0.287 388 Y C 1.625 177.509 175.900 -0.026 0.000 1.158 388 Y CA 0.548 58.632 58.100 -0.025 0.000 1.307 388 Y CB 0.461 38.906 38.460 -0.024 0.000 1.036 388 Y HN 0.184 nan 8.280 nan 0.000 0.532 389 G N 0.354 109.206 108.800 0.086 0.000 2.176 389 G HA2 -0.290 3.671 3.960 0.001 0.000 0.232 389 G HA3 -0.290 3.671 3.960 0.001 0.000 0.232 389 G C 0.256 175.178 174.900 0.036 0.000 0.986 389 G CA -0.064 45.060 45.100 0.040 0.000 0.643 389 G HN 0.313 nan 8.290 nan 0.000 0.522 390 K N 1.301 121.738 120.400 0.062 0.000 2.297 390 K HA 0.470 4.791 4.320 0.001 0.000 0.286 390 K C -2.328 174.281 176.600 0.016 0.000 1.053 390 K CA -1.732 54.578 56.287 0.038 0.000 0.940 390 K CB 0.989 33.521 32.500 0.053 0.000 1.019 390 K HN 0.043 nan 8.250 nan 0.000 0.475 391 P HA -0.050 nan 4.420 nan 0.000 0.270 391 P C -1.135 176.162 177.300 -0.005 0.000 1.223 391 P CA -0.365 62.709 63.100 -0.044 0.000 0.785 391 P CB 0.666 32.328 31.700 -0.063 0.000 0.923 392 V N 4.171 124.083 119.914 -0.004 0.000 2.289 392 V HA 0.275 4.396 4.120 0.001 0.000 0.272 392 V C -2.047 174.065 176.094 0.029 0.000 1.026 392 V CA -1.762 60.557 62.300 0.032 0.000 0.807 392 V CB 1.003 32.859 31.823 0.054 0.000 1.044 392 V HN 0.557 nan 8.190 nan 0.000 0.443 393 P HA 0.258 nan 4.420 nan 0.000 0.277 393 P C -0.089 177.237 177.300 0.042 0.000 1.240 393 P CA -0.205 62.913 63.100 0.029 0.000 0.798 393 P CB 0.426 32.140 31.700 0.024 0.000 0.979 394 N N -2.170 116.555 118.700 0.042 0.000 2.725 394 N HA -0.145 4.596 4.740 0.001 0.000 0.251 394 N C -0.392 175.176 175.510 0.096 0.000 1.031 394 N CA 0.841 53.923 53.050 0.054 0.000 0.720 394 N CB -1.536 36.972 38.487 0.035 0.000 0.930 394 N HN 0.458 nan 8.380 nan 0.000 0.543 395 T N 0.205 114.822 114.554 0.105 0.000 2.918 395 T HA 0.586 4.936 4.350 0.001 0.000 0.286 395 T C -0.532 174.274 174.700 0.176 0.000 1.026 395 T CA -0.723 61.470 62.100 0.154 0.000 1.031 395 T CB 1.130 70.071 68.868 0.122 0.000 1.046 395 T HN 0.225 nan 8.240 nan 0.000 0.479 396 L N 5.137 126.508 121.223 0.245 0.000 2.290 396 L HA 0.625 4.966 4.340 0.001 0.000 0.284 396 L C -1.035 175.910 176.870 0.126 0.000 1.078 396 L CA -0.014 54.931 54.840 0.176 0.000 0.815 396 L CB 0.783 42.879 42.059 0.062 0.000 1.162 396 L HN 0.370 nan 8.230 nan 0.000 0.435 397 V N 5.187 125.178 119.914 0.128 0.000 2.409 397 V HA 0.510 4.630 4.120 0.001 0.000 0.291 397 V C -0.371 175.857 176.094 0.225 0.000 1.020 397 V CA -0.630 61.763 62.300 0.155 0.000 0.848 397 V CB 1.417 33.294 31.823 0.090 0.000 0.990 397 V HN 0.797 nan 8.190 nan 0.000 0.430 398 E N 4.848 125.122 120.200 0.124 0.000 2.256 398 E HA 0.840 5.191 4.350 0.001 0.000 0.267 398 E C -0.789 175.739 176.600 -0.120 0.000 0.892 398 E CA -0.807 55.635 56.400 0.071 0.000 0.775 398 E CB 2.515 32.282 29.700 0.111 0.000 1.207 398 E HN 0.750 nan 8.360 nan 0.000 0.420 399 M N 0.270 119.706 119.600 -0.274 0.000 2.575 399 M HA 0.789 5.270 4.480 0.001 0.000 0.284 399 M C -1.895 174.392 176.300 -0.022 0.000 1.253 399 M CA -0.727 54.270 55.300 -0.506 0.000 0.861 399 M CB 1.497 33.281 32.600 -1.360 0.000 1.733 399 M HN 0.582 nan 8.290 nan 0.000 0.462 400 W N 0.281 121.449 121.300 -0.220 0.000 3.363 400 W HA 0.789 5.450 4.660 0.002 0.000 0.306 400 W C -1.990 174.576 176.519 0.079 0.000 1.253 400 W CA -0.431 56.872 57.345 -0.070 0.000 1.195 400 W CB 0.658 30.101 29.460 -0.028 0.000 1.366 400 W HN 1.163 nan 8.180 nan 0.000 0.551 401 Q N 1.974 121.886 119.800 0.187 0.000 2.737 401 Q HA 0.845 5.186 4.340 0.001 0.000 0.307 401 Q C -1.049 174.857 176.000 -0.158 0.000 0.905 401 Q CA -1.251 54.563 55.803 0.019 0.000 0.753 401 Q CB 1.618 30.310 28.738 -0.077 0.000 1.463 401 Q HN 0.862 nan 8.270 nan 0.000 0.455 402 A N 0.831 123.246 122.820 -0.675 0.000 2.257 402 A HA 0.578 4.899 4.320 0.001 0.000 0.290 402 A C -0.227 177.192 177.584 -0.274 0.000 1.201 402 A CA -0.034 51.505 52.037 -0.829 0.000 0.863 402 A CB -0.005 18.284 19.000 -1.184 0.000 1.256 402 A HN 0.827 nan 8.150 nan 0.000 0.506 403 N N -1.293 117.252 118.700 -0.259 0.000 2.514 403 N HA 0.433 5.174 4.740 0.001 0.000 0.299 403 N C 0.847 176.145 175.510 -0.354 0.000 1.292 403 N CA 0.208 53.022 53.050 -0.393 0.000 0.963 403 N CB 0.029 38.360 38.487 -0.259 0.000 1.124 403 N HN 0.587 nan 8.380 nan 0.000 0.580 404 A N -1.337 121.261 122.820 -0.369 0.000 2.019 404 A HA 0.072 4.393 4.320 0.001 0.000 0.219 404 A C 1.846 179.350 177.584 -0.134 0.000 1.164 404 A CA 1.682 53.564 52.037 -0.258 0.000 0.644 404 A CB -1.469 17.384 19.000 -0.245 0.000 0.805 404 A HN 0.804 nan 8.150 nan 0.000 0.449 405 G N -2.265 106.481 108.800 -0.091 0.000 2.838 405 G HA2 0.369 4.329 3.960 0.001 0.000 0.210 405 G HA3 0.369 4.329 3.960 0.001 0.000 0.210 405 G C 1.079 176.069 174.900 0.150 0.000 1.153 405 G CA 0.519 45.627 45.100 0.012 0.000 0.778 405 G HN 1.636 nan 8.290 nan 0.000 0.539 406 G N -0.621 108.220 108.800 0.068 0.000 2.131 406 G HA2 -0.215 3.746 3.960 0.001 0.000 0.223 406 G HA3 -0.215 3.746 3.960 0.001 0.000 0.223 406 G C 0.244 175.184 174.900 0.068 0.000 0.990 406 G CA 0.133 45.315 45.100 0.137 0.000 0.671 406 G HN 0.656 nan 8.290 nan 0.000 0.521 407 R N 0.142 120.644 120.500 0.004 0.000 2.265 407 R HA 0.667 5.008 4.340 0.001 0.000 0.319 407 R C -0.449 175.806 176.300 -0.075 0.000 1.006 407 R CA -0.921 55.195 56.100 0.026 0.000 0.880 407 R CB 0.108 30.418 30.300 0.018 0.000 1.077 407 R HN 0.166 nan 8.270 nan 0.000 0.454 408 Y N 2.408 122.681 120.300 -0.045 0.000 2.320 408 Y HA 0.349 4.899 4.550 0.001 0.000 0.324 408 Y C 0.912 176.826 175.900 0.022 0.000 1.190 408 Y CA -0.447 57.641 58.100 -0.019 0.000 1.215 408 Y CB 1.228 39.657 38.460 -0.052 0.000 1.221 408 Y HN 0.405 nan 8.280 nan 0.000 0.486 409 R N 3.662 124.270 120.500 0.180 0.000 3.701 409 R HA 0.110 4.451 4.340 0.001 0.000 0.210 409 R C -1.264 175.113 176.300 0.129 0.000 1.598 409 R CA 0.094 56.241 56.100 0.078 0.000 1.427 409 R CB -0.584 29.673 30.300 -0.072 0.000 1.339 409 R HN 0.665 nan 8.270 nan 0.000 0.720 410 H N 1.458 120.554 119.070 0.043 0.000 2.954 410 H HA 0.143 4.699 4.556 0.002 0.000 0.361 410 H C -0.031 175.303 175.328 0.009 0.000 1.122 410 H CA -0.622 55.430 56.048 0.006 0.000 1.217 410 H CB 1.441 31.187 29.762 -0.026 0.000 1.776 410 H HN 0.248 nan 8.280 nan 0.000 0.533 411 K N 2.400 122.849 120.400 0.082 0.000 2.032 411 K HA -0.247 4.074 4.320 0.001 0.000 0.218 411 K C 1.238 177.965 176.600 0.213 0.000 1.054 411 K CA 2.377 58.727 56.287 0.105 0.000 0.941 411 K CB -0.085 32.421 32.500 0.011 0.000 0.720 411 K HN 0.587 nan 8.250 nan 0.000 0.449 412 N N 0.822 119.771 118.700 0.416 0.000 2.585 412 N HA -0.114 4.626 4.740 0.001 0.000 0.188 412 N C -0.033 175.521 175.510 0.073 0.000 1.102 412 N CA 0.046 53.196 53.050 0.167 0.000 0.920 412 N CB -0.022 38.504 38.487 0.065 0.000 0.963 412 N HN 0.164 nan 8.380 nan 0.000 0.447 413 D N 0.723 121.188 120.400 0.107 0.000 2.365 413 D HA 0.091 4.732 4.640 0.001 0.000 0.237 413 D C 0.464 176.834 176.300 0.117 0.000 1.190 413 D CA -0.169 53.887 54.000 0.094 0.000 0.867 413 D CB 0.474 41.348 40.800 0.123 0.000 1.050 413 D HN -0.071 nan 8.370 nan 0.000 0.491 414 R N 3.025 123.598 120.500 0.121 0.000 2.362 414 R HA 0.014 4.354 4.340 0.001 0.000 0.227 414 R C 0.037 176.439 176.300 0.169 0.000 0.905 414 R CA -0.456 55.715 56.100 0.119 0.000 1.067 414 R CB -0.650 29.705 30.300 0.092 0.000 1.078 414 R HN 0.471 nan 8.270 nan 0.000 0.516 415 Y N 2.676 123.012 120.300 0.059 0.000 2.702 415 Y HA -0.117 4.434 4.550 0.002 0.000 0.336 415 Y C 1.651 177.585 175.900 0.057 0.000 1.235 415 Y CA -0.380 57.760 58.100 0.066 0.000 1.492 415 Y CB 0.721 39.237 38.460 0.093 0.000 1.308 415 Y HN 0.043 nan 8.280 nan 0.000 0.589 416 L N 3.852 124.897 121.223 -0.295 0.000 2.551 416 L HA 0.258 4.599 4.340 0.001 0.000 0.228 416 L C 0.673 177.248 176.870 -0.491 0.000 1.153 416 L CA 0.643 55.290 54.840 -0.322 0.000 0.851 416 L CB -0.779 41.196 42.059 -0.140 0.000 0.959 416 L HN 0.649 nan 8.230 nan 0.000 0.451 417 A N 2.035 124.299 122.820 -0.928 0.000 2.425 417 A HA 0.520 4.841 4.320 0.001 0.000 0.249 417 A C -2.201 175.244 177.584 -0.232 0.000 1.084 417 A CA -1.188 50.549 52.037 -0.501 0.000 0.781 417 A CB -0.414 18.322 19.000 -0.440 0.000 1.019 417 A HN 0.258 nan 8.150 nan 0.000 0.490 418 P HA 0.288 nan 4.420 nan 0.000 0.274 418 P C -0.381 176.890 177.300 -0.049 0.000 1.231 418 P CA -0.239 62.816 63.100 -0.074 0.000 0.790 418 P CB 0.589 32.256 31.700 -0.055 0.000 0.951 419 L N 1.420 122.630 121.223 -0.022 0.000 2.464 419 L HA 0.202 4.543 4.340 0.001 0.000 0.264 419 L C 1.011 177.879 176.870 -0.003 0.000 1.199 419 L CA 0.124 54.960 54.840 -0.007 0.000 0.818 419 L CB 0.139 42.205 42.059 0.010 0.000 1.102 419 L HN 0.393 nan 8.230 nan 0.000 0.473 420 D N 2.456 122.859 120.400 0.005 0.000 2.303 420 D HA 0.206 4.847 4.640 0.001 0.000 0.236 420 D C -1.751 174.592 176.300 0.072 0.000 1.068 420 D CA -2.034 51.981 54.000 0.026 0.000 0.830 420 D CB 1.960 42.766 40.800 0.011 0.000 1.109 420 D HN 0.179 nan 8.370 nan 0.000 0.496 421 P HA -0.077 nan 4.420 nan 0.000 0.222 421 P C 0.042 177.534 177.300 0.320 0.000 1.147 421 P CA 0.855 64.069 63.100 0.190 0.000 0.790 421 P CB 0.334 32.109 31.700 0.126 0.000 0.780 422 N N -1.782 117.072 118.700 0.256 0.000 2.238 422 N HA 0.178 4.918 4.740 0.001 0.000 0.222 422 N C -0.716 175.018 175.510 0.373 0.000 1.133 422 N CA -0.294 52.957 53.050 0.335 0.000 0.854 422 N CB 0.004 38.607 38.487 0.192 0.000 1.041 422 N HN 0.056 nan 8.380 nan 0.000 0.510 423 F N -0.634 119.273 119.950 -0.072 0.000 2.557 423 F HA 0.529 5.057 4.527 0.001 0.000 0.316 423 F C 0.860 176.136 175.800 -0.873 0.000 1.141 423 F CA -0.898 56.922 58.000 -0.300 0.000 0.922 423 F CB 1.436 40.327 39.000 -0.182 0.000 1.194 423 F HN -0.091 nan 8.300 nan 0.000 0.443 424 G N 1.848 109.841 108.800 -1.345 0.000 2.570 424 G HA2 0.361 4.322 3.960 0.001 0.000 0.209 424 G HA3 0.361 4.322 3.960 0.001 0.000 0.209 424 G C 0.989 175.379 174.900 -0.849 0.000 1.168 424 G CA 0.284 44.696 45.100 -1.147 0.000 0.831 424 G HN 1.729 nan 8.290 nan 0.000 0.564 425 G N -1.232 106.848 108.800 -1.201 0.000 2.140 425 G HA2 -0.067 3.894 3.960 0.001 0.000 0.211 425 G HA3 -0.067 3.894 3.960 0.001 0.000 0.211 425 G C -0.187 174.581 174.900 -0.219 0.000 1.013 425 G CA 0.053 44.731 45.100 -0.702 0.000 0.705 425 G HN 0.971 nan 8.290 nan 0.000 0.508 426 V N -0.488 119.299 119.914 -0.212 0.000 2.680 426 V HA 0.985 5.106 4.120 0.001 0.000 0.309 426 V C 0.611 176.675 176.094 -0.050 0.000 1.052 426 V CA 0.026 62.289 62.300 -0.061 0.000 0.908 426 V CB 1.952 33.755 31.823 -0.033 0.000 1.001 426 V HN 1.259 nan 8.190 nan 0.000 0.431 427 G N 3.246 112.024 108.800 -0.037 0.000 2.698 427 G HA2 0.821 4.782 3.960 0.001 0.000 0.293 427 G HA3 0.821 4.782 3.960 0.001 0.000 0.293 427 G C -1.500 173.505 174.900 0.174 0.000 1.437 427 G CA -0.964 44.176 45.100 0.067 0.000 0.852 427 G HN 0.897 nan 8.290 nan 0.000 0.499 428 R N -1.577 119.210 120.500 0.479 0.000 2.643 428 R HA 0.805 5.146 4.340 0.001 0.000 0.269 428 R C -1.457 175.088 176.300 0.409 0.000 1.037 428 R CA -0.878 55.513 56.100 0.485 0.000 0.894 428 R CB 1.491 32.002 30.300 0.352 0.000 1.238 428 R HN 1.003 nan 8.270 nan 0.000 0.459 429 C N 2.581 121.975 119.300 0.157 0.000 2.931 429 C HA 0.564 5.025 4.460 0.001 0.000 0.370 429 C C -1.485 173.368 174.990 -0.229 0.000 1.071 429 C CA -0.731 58.142 59.018 -0.243 0.000 1.266 429 C CB 1.418 28.853 27.740 -0.509 0.000 1.691 429 C HN 0.932 nan 8.230 nan 0.000 0.511 430 L N 5.660 126.617 121.223 -0.444 0.000 2.292 430 L HA 0.623 4.964 4.340 0.001 0.000 0.284 430 L C 1.053 177.855 176.870 -0.112 0.000 1.065 430 L CA 0.632 55.340 54.840 -0.219 0.000 0.806 430 L CB 1.782 43.637 42.059 -0.339 0.000 1.175 430 L HN 0.932 nan 8.230 nan 0.000 0.431 431 T N 0.435 114.992 114.554 0.006 0.000 2.932 431 T HA 0.234 4.585 4.350 0.001 0.000 0.312 431 T C 0.059 174.771 174.700 0.021 0.000 1.071 431 T CA -0.606 61.525 62.100 0.052 0.000 1.128 431 T CB 0.352 69.275 68.868 0.091 0.000 0.984 431 T HN 0.685 nan 8.240 nan 0.000 0.549 432 D N 1.079 121.504 120.400 0.042 0.000 2.414 432 D HA 0.156 4.797 4.640 0.001 0.000 0.259 432 D C 1.559 177.888 176.300 0.049 0.000 1.269 432 D CA -0.234 53.790 54.000 0.039 0.000 1.028 432 D CB -0.025 40.812 40.800 0.061 0.000 1.093 432 D HN 0.519 nan 8.370 nan 0.000 0.545 433 S N -1.532 114.198 115.700 0.049 0.000 2.442 433 S HA -0.158 4.313 4.470 0.001 0.000 0.236 433 S C 0.880 175.509 174.600 0.048 0.000 1.007 433 S CA 0.801 59.026 58.200 0.042 0.000 0.965 433 S CB -0.294 62.928 63.200 0.036 0.000 0.773 433 S HN 0.475 nan 8.310 nan 0.000 0.504 434 D N 1.132 121.586 120.400 0.091 0.000 2.339 434 D HA 0.251 4.891 4.640 0.001 0.000 0.217 434 D C 1.322 177.545 176.300 -0.128 0.000 1.050 434 D CA 0.699 54.747 54.000 0.080 0.000 0.856 434 D CB 0.237 41.230 40.800 0.321 0.000 0.922 434 D HN 0.597 nan 8.370 nan 0.000 0.518 435 G N 0.880 109.631 108.800 -0.081 0.000 2.137 435 G HA2 -0.293 3.668 3.960 0.001 0.000 0.237 435 G HA3 -0.293 3.668 3.960 0.001 0.000 0.237 435 G C -0.175 174.600 174.900 -0.208 0.000 1.002 435 G CA -0.211 44.806 45.100 -0.139 0.000 0.702 435 G HN 0.271 nan 8.290 nan 0.000 0.515 436 Y N -0.078 120.246 120.300 0.039 0.000 2.310 436 Y HA 0.620 5.171 4.550 0.001 0.000 0.326 436 Y C 0.631 176.550 175.900 0.030 0.000 1.151 436 Y CA -0.477 57.623 58.100 -0.001 0.000 1.195 436 Y CB 0.876 39.299 38.460 -0.062 0.000 1.210 436 Y HN 0.442 nan 8.280 nan 0.000 0.483 437 Y N -0.901 119.483 120.300 0.139 0.000 2.609 437 Y HA 0.852 5.403 4.550 0.001 0.000 0.342 437 Y C -0.934 174.955 175.900 -0.018 0.000 1.058 437 Y CA -1.544 56.541 58.100 -0.026 0.000 1.055 437 Y CB 1.777 40.209 38.460 -0.046 0.000 1.292 437 Y HN 0.489 nan 8.280 nan 0.000 0.476 438 S N 1.042 116.646 115.700 -0.160 0.000 2.543 438 S HA 0.800 5.271 4.470 0.001 0.000 0.274 438 S C -1.973 172.541 174.600 -0.144 0.000 1.149 438 S CA -0.749 57.389 58.200 -0.103 0.000 0.866 438 S CB 0.944 64.118 63.200 -0.043 0.000 1.111 438 S HN 0.676 nan 8.310 nan 0.000 0.457 439 F N 0.781 120.927 119.950 0.326 0.000 2.613 439 F HA 0.722 5.250 4.527 0.001 0.000 0.314 439 F C 0.247 176.164 175.800 0.196 0.000 1.075 439 F CA -0.818 57.348 58.000 0.275 0.000 0.945 439 F CB 2.077 41.220 39.000 0.237 0.000 1.310 439 F HN 0.703 nan 8.300 nan 0.000 0.467 440 R N 1.189 121.891 120.500 0.335 0.000 2.513 440 R HA 0.732 5.073 4.340 0.001 0.000 0.301 440 R C -1.139 175.280 176.300 0.198 0.000 0.968 440 R CA 0.009 56.235 56.100 0.209 0.000 0.872 440 R CB 2.078 32.447 30.300 0.116 0.000 1.177 440 R HN 0.927 nan 8.270 nan 0.000 0.444 441 T N 2.774 117.442 114.554 0.191 0.000 2.647 441 T HA 0.470 4.821 4.350 0.001 0.000 0.302 441 T C -1.547 173.220 174.700 0.112 0.000 1.389 441 T CA -0.508 61.715 62.100 0.206 0.000 1.037 441 T CB 0.646 69.648 68.868 0.225 0.000 1.755 441 T HN 0.527 nan 8.240 nan 0.000 0.467 442 I N 0.011 120.592 120.570 0.018 0.000 2.646 442 I HA 0.730 4.901 4.170 0.001 0.000 0.299 442 I C -0.342 175.661 176.117 -0.191 0.000 1.036 442 I CA -1.097 60.121 61.300 -0.136 0.000 1.074 442 I CB 1.516 39.337 38.000 -0.299 0.000 1.258 442 I HN 0.590 nan 8.210 nan 0.000 0.430 443 K N 5.335 125.596 120.400 -0.231 0.000 2.412 443 K HA 0.334 4.655 4.320 0.001 0.000 0.284 443 K C -2.288 174.073 176.600 -0.398 0.000 1.046 443 K CA -1.260 54.779 56.287 -0.414 0.000 0.999 443 K CB 0.410 32.592 32.500 -0.530 0.000 0.941 443 K HN 0.488 nan 8.250 nan 0.000 0.474 444 P HA 0.093 nan 4.420 nan 0.000 0.274 444 P C -0.289 176.864 177.300 -0.246 0.000 1.231 444 P CA -0.373 62.548 63.100 -0.298 0.000 0.790 444 P CB 1.048 32.597 31.700 -0.252 0.000 0.951 445 G N 2.128 110.839 108.800 -0.149 0.000 2.476 445 G HA2 0.505 4.466 3.960 0.001 0.000 0.286 445 G HA3 0.505 4.466 3.960 0.001 0.000 0.286 445 G C -2.583 172.393 174.900 0.127 0.000 1.177 445 G CA -1.428 43.657 45.100 -0.025 0.000 0.870 445 G HN 0.321 nan 8.290 nan 0.000 0.528 446 P HA 0.290 nan 4.420 nan 0.000 0.272 446 P C -1.246 176.322 177.300 0.447 0.000 1.240 446 P CA 0.001 63.250 63.100 0.248 0.000 0.791 446 P CB 0.459 32.274 31.700 0.191 0.000 0.978 447 Y N -2.799 117.690 120.300 0.315 0.000 2.521 447 Y HA 0.605 5.156 4.550 0.002 0.000 0.332 447 Y C -3.174 172.657 175.900 -0.114 0.000 1.121 447 Y CA -3.297 54.851 58.100 0.080 0.000 1.037 447 Y CB 0.505 38.953 38.460 -0.021 0.000 1.330 447 Y HN 0.165 nan 8.280 nan 0.000 0.452 448 P HA 0.155 nan 4.420 nan 0.000 0.275 448 P C -1.033 176.140 177.300 -0.211 0.000 1.228 448 P CA 0.360 62.840 63.100 -1.033 0.000 0.786 448 P CB 0.880 31.646 31.700 -1.556 0.000 0.927 449 W N 2.008 123.041 121.300 -0.446 0.000 3.167 449 W HA 0.395 5.055 4.660 0.001 0.000 0.324 449 W C -0.939 175.482 176.519 -0.163 0.000 1.230 449 W CA -1.193 56.043 57.345 -0.182 0.000 1.184 449 W CB 0.541 29.965 29.460 -0.060 0.000 1.414 449 W HN 0.176 nan 8.180 nan 0.000 0.551 450 R N 3.363 123.777 120.500 -0.143 0.000 2.878 450 R HA 0.036 4.377 4.340 0.001 0.000 0.239 450 R C -0.159 175.879 176.300 -0.436 0.000 1.515 450 R CA 0.207 56.154 56.100 -0.256 0.000 1.210 450 R CB -0.142 30.096 30.300 -0.102 0.000 1.209 450 R HN 0.542 nan 8.270 nan 0.000 0.610 451 N N 0.575 118.795 118.700 -0.799 0.000 2.871 451 N HA 0.143 4.884 4.740 0.001 0.000 0.204 451 N C 0.571 175.815 175.510 -0.442 0.000 1.233 451 N CA 0.421 52.982 53.050 -0.816 0.000 1.124 451 N CB 0.190 37.751 38.487 -1.544 0.000 1.414 451 N HN 0.369 nan 8.380 nan 0.000 0.511 452 G N -0.453 108.090 108.800 -0.429 0.000 2.535 452 G HA2 0.347 4.308 3.960 0.001 0.000 0.303 452 G HA3 0.347 4.308 3.960 0.001 0.000 0.303 452 G C -1.832 172.923 174.900 -0.242 0.000 1.237 452 G CA -0.786 44.171 45.100 -0.239 0.000 0.986 452 G HN 0.290 nan 8.290 nan 0.000 0.494 453 P HA -0.030 nan 4.420 nan 0.000 0.222 453 P C 0.527 177.762 177.300 -0.108 0.000 1.147 453 P CA 1.076 64.106 63.100 -0.117 0.000 0.790 453 P CB 0.347 32.009 31.700 -0.063 0.000 0.780 454 N N -0.387 118.260 118.700 -0.087 0.000 2.646 454 N HA 0.087 4.828 4.740 0.001 0.000 0.303 454 N C -1.389 174.145 175.510 0.040 0.000 1.921 454 N CA -0.206 52.851 53.050 0.012 0.000 0.872 454 N CB -0.222 38.345 38.487 0.134 0.000 1.327 454 N HN -0.265 nan 8.380 nan 0.000 0.492 455 D N 0.223 120.494 120.400 -0.215 0.000 2.210 455 D HA 0.357 4.998 4.640 0.001 0.000 0.249 455 D C -0.691 175.504 176.300 -0.175 0.000 1.078 455 D CA 0.311 54.207 54.000 -0.173 0.000 0.875 455 D CB 0.643 41.117 40.800 -0.542 0.000 1.175 455 D HN 0.224 nan 8.370 nan 0.000 0.440 456 W N 1.938 123.328 121.300 0.151 0.000 2.900 456 W HA 0.300 4.961 4.660 0.001 0.000 0.336 456 W C -0.009 176.516 176.519 0.011 0.000 1.064 456 W CA -0.917 56.494 57.345 0.109 0.000 1.237 456 W CB 1.064 30.526 29.460 0.002 0.000 1.391 456 W HN -0.105 nan 8.180 nan 0.000 0.468 457 R N 3.302 123.760 120.500 -0.071 0.000 2.401 457 R HA 0.226 4.567 4.340 0.001 0.000 0.299 457 R C -2.196 174.069 176.300 -0.059 0.000 1.064 457 R CA -2.144 53.751 56.100 -0.342 0.000 1.000 457 R CB -0.276 29.526 30.300 -0.830 0.000 0.973 457 R HN 0.110 nan 8.270 nan 0.000 0.438 458 P HA -0.007 nan 4.420 nan 0.000 0.270 458 P C -0.538 176.942 177.300 0.300 0.000 1.223 458 P CA -0.260 62.898 63.100 0.096 0.000 0.785 458 P CB 0.438 32.145 31.700 0.012 0.000 0.923 459 A N 2.589 125.565 122.820 0.259 0.000 2.546 459 A HA 0.313 4.633 4.320 0.001 0.000 0.243 459 A C 0.459 178.328 177.584 0.475 0.000 1.063 459 A CA 0.539 52.720 52.037 0.240 0.000 0.757 459 A CB -0.817 18.192 19.000 0.016 0.000 0.991 459 A HN 0.792 nan 8.150 nan 0.000 0.503 460 H N -0.173 119.021 119.070 0.206 0.000 3.017 460 H HA 0.649 5.206 4.556 0.001 0.000 0.346 460 H C -1.875 173.385 175.328 -0.114 0.000 1.286 460 H CA -1.301 54.714 56.048 -0.054 0.000 1.120 460 H CB 0.908 30.467 29.762 -0.338 0.000 1.860 460 H HN 0.437 nan 8.280 nan 0.000 0.542 461 I N 2.343 122.727 120.570 -0.310 0.000 2.436 461 I HA 0.174 4.345 4.170 0.001 0.000 0.289 461 I C -0.054 175.807 176.117 -0.426 0.000 1.010 461 I CA -0.639 60.477 61.300 -0.306 0.000 1.098 461 I CB 1.564 39.495 38.000 -0.115 0.000 1.266 461 I HN 0.435 nan 8.210 nan 0.000 0.434 462 H N 5.852 124.577 119.070 -0.574 0.000 2.652 462 H HA 0.353 4.910 4.556 0.002 0.000 0.349 462 H C -1.153 173.698 175.328 -0.794 0.000 1.099 462 H CA 0.438 55.929 56.048 -0.929 0.000 1.417 462 H CB 1.193 29.630 29.762 -2.209 0.000 1.457 462 H HN 0.289 nan 8.280 nan 0.000 0.568 463 F N -0.146 119.502 119.950 -0.503 0.000 2.565 463 F HA 0.442 4.970 4.527 0.002 0.000 0.313 463 F C 0.443 176.242 175.800 -0.003 0.000 1.091 463 F CA -0.650 57.227 58.000 -0.206 0.000 0.915 463 F CB 2.486 41.428 39.000 -0.096 0.000 1.208 463 F HN 0.559 nan 8.300 nan 0.000 0.453 464 G N 3.113 112.074 108.800 0.268 0.000 2.666 464 G HA2 0.707 4.668 3.960 0.001 0.000 0.303 464 G HA3 0.707 4.668 3.960 0.001 0.000 0.303 464 G C -1.912 173.111 174.900 0.205 0.000 1.412 464 G CA -0.519 44.740 45.100 0.265 0.000 0.979 464 G HN 0.389 nan 8.290 nan 0.000 0.507 465 I N 1.585 122.262 120.570 0.178 0.000 2.499 465 I HA 0.276 4.447 4.170 0.001 0.000 0.288 465 I C 1.203 177.397 176.117 0.129 0.000 1.048 465 I CA -0.639 60.750 61.300 0.149 0.000 1.062 465 I CB 2.207 40.290 38.000 0.138 0.000 1.238 465 I HN 0.563 nan 8.210 nan 0.000 0.426 466 S N 4.120 119.907 115.700 0.145 0.000 2.335 466 S HA 0.360 4.831 4.470 0.001 0.000 0.217 466 S C 1.185 175.853 174.600 0.112 0.000 1.032 466 S CA 0.559 58.861 58.200 0.172 0.000 0.985 466 S CB -0.754 62.639 63.200 0.323 0.000 0.896 466 S HN 1.512 nan 8.310 nan 0.000 0.445 467 G N 2.007 110.876 108.800 0.114 0.000 2.750 467 G HA2 -0.167 3.794 3.960 0.001 0.000 0.228 467 G HA3 -0.167 3.794 3.960 0.001 0.000 0.228 467 G C -1.818 173.120 174.900 0.064 0.000 1.367 467 G CA -0.143 45.003 45.100 0.077 0.000 0.871 467 G HN 0.415 nan 8.290 nan 0.000 0.560 468 P HA 0.105 nan 4.420 nan 0.000 0.229 468 P C 0.781 178.079 177.300 -0.003 0.000 1.160 468 P CA 1.936 65.082 63.100 0.077 0.000 0.777 468 P CB 0.053 31.890 31.700 0.228 0.000 0.814 469 S N -1.305 114.300 115.700 -0.158 0.000 2.656 469 S HA 0.342 4.813 4.470 0.001 0.000 0.273 469 S C 1.042 175.528 174.600 -0.189 0.000 1.168 469 S CA -0.704 57.378 58.200 -0.198 0.000 0.817 469 S CB 0.354 63.339 63.200 -0.358 0.000 1.146 469 S HN -0.005 nan 8.310 nan 0.000 0.475 470 I N -1.087 119.406 120.570 -0.128 0.000 2.454 470 I HA 0.080 4.251 4.170 0.001 0.000 0.254 470 I C 2.218 178.255 176.117 -0.133 0.000 1.156 470 I CA 1.495 62.745 61.300 -0.083 0.000 1.433 470 I CB -0.756 37.223 38.000 -0.035 0.000 1.082 470 I HN 0.692 nan 8.210 nan 0.000 0.432 471 A N 1.805 124.478 122.820 -0.245 0.000 1.972 471 A HA -0.189 4.132 4.320 0.001 0.000 0.219 471 A C 2.458 179.875 177.584 -0.277 0.000 1.169 471 A CA 2.454 54.328 52.037 -0.272 0.000 0.635 471 A CB -1.272 17.541 19.000 -0.310 0.000 0.810 471 A HN 0.686 nan 8.150 nan 0.000 0.446 472 T N -2.464 111.877 114.554 -0.356 0.000 3.057 472 T HA 0.102 4.453 4.350 0.001 0.000 0.254 472 T C 0.892 175.556 174.700 -0.061 0.000 1.094 472 T CA 0.580 62.563 62.100 -0.194 0.000 1.088 472 T CB -0.388 68.358 68.868 -0.205 0.000 0.934 472 T HN 0.355 nan 8.240 nan 0.000 0.497 473 K N 1.624 121.996 120.400 -0.047 0.000 2.530 473 K HA 0.251 4.572 4.320 0.001 0.000 0.280 473 K C -0.734 175.888 176.600 0.037 0.000 1.004 473 K CA -0.172 56.127 56.287 0.021 0.000 1.071 473 K CB -0.082 32.438 32.500 0.033 0.000 0.876 473 K HN 0.390 nan 8.250 nan 0.000 0.487 474 L N 4.998 126.267 121.223 0.077 0.000 2.434 474 L HA 0.613 4.954 4.340 0.001 0.000 0.260 474 L C -1.643 175.309 176.870 0.137 0.000 0.983 474 L CA -0.591 54.307 54.840 0.097 0.000 0.820 474 L CB 1.740 43.866 42.059 0.111 0.000 1.361 474 L HN 0.802 nan 8.230 nan 0.000 0.410 475 I N 3.033 123.688 120.570 0.143 0.000 2.498 475 I HA 0.658 4.829 4.170 0.001 0.000 0.290 475 I C -0.358 175.850 176.117 0.152 0.000 1.032 475 I CA -0.084 61.326 61.300 0.182 0.000 1.073 475 I CB 2.234 40.368 38.000 0.223 0.000 1.251 475 I HN 0.729 nan 8.210 nan 0.000 0.426 476 T N 4.410 119.044 114.554 0.133 0.000 2.645 476 T HA 0.500 4.851 4.350 0.001 0.000 0.300 476 T C -1.855 172.801 174.700 -0.074 0.000 1.210 476 T CA -0.468 61.668 62.100 0.061 0.000 1.034 476 T CB 1.829 70.756 68.868 0.099 0.000 1.537 476 T HN 0.583 nan 8.240 nan 0.000 0.492 477 Q N 0.930 120.590 119.800 -0.233 0.000 2.359 477 Q HA 0.596 4.937 4.340 0.001 0.000 0.274 477 Q C -1.406 174.076 176.000 -0.862 0.000 1.074 477 Q CA -0.743 54.718 55.803 -0.570 0.000 0.810 477 Q CB 3.059 31.353 28.738 -0.740 0.000 1.342 477 Q HN 0.633 nan 8.270 nan 0.000 0.427 478 L N 2.053 122.648 121.223 -1.047 0.000 2.309 478 L HA 0.559 4.900 4.340 0.001 0.000 0.282 478 L C -1.680 174.474 176.870 -1.193 0.000 1.036 478 L CA -0.477 53.577 54.840 -1.310 0.000 0.806 478 L CB 0.581 41.674 42.059 -1.610 0.000 1.220 478 L HN 0.589 nan 8.230 nan 0.000 0.429 479 Y N 3.201 123.165 120.300 -0.559 0.000 2.509 479 Y HA 0.521 5.072 4.550 0.002 0.000 0.341 479 Y C -0.678 174.870 175.900 -0.588 0.000 1.038 479 Y CA -0.742 57.118 58.100 -0.400 0.000 1.089 479 Y CB 1.356 39.711 38.460 -0.176 0.000 1.241 479 Y HN 0.345 nan 8.280 nan 0.000 0.468 480 F N 0.539 120.480 119.950 -0.015 0.000 2.408 480 F HA 0.239 4.767 4.527 0.001 0.000 0.344 480 F C 0.617 176.438 175.800 0.037 0.000 1.112 480 F CA -1.170 56.760 58.000 -0.117 0.000 1.096 480 F CB 0.900 39.735 39.000 -0.275 0.000 1.129 480 F HN 0.482 nan 8.300 nan 0.000 0.486 481 E N 1.992 122.331 120.200 0.232 0.000 2.608 481 E HA 0.193 4.544 4.350 0.001 0.000 0.259 481 E C 1.236 177.945 176.600 0.182 0.000 0.951 481 E CA 1.042 57.564 56.400 0.204 0.000 0.945 481 E CB 0.142 29.989 29.700 0.245 0.000 0.916 481 E HN 0.940 nan 8.360 nan 0.000 0.477 482 G N 4.066 112.933 108.800 0.112 0.000 2.179 482 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 482 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 482 G C 0.095 175.030 174.900 0.058 0.000 0.977 482 G CA 0.182 45.328 45.100 0.077 0.000 0.641 482 G HN 0.754 nan 8.290 nan 0.000 0.533 483 D N 1.644 122.089 120.400 0.074 0.000 2.426 483 D HA 0.203 4.843 4.640 0.001 0.000 0.261 483 D C 0.150 176.452 176.300 0.003 0.000 1.245 483 D CA -0.893 53.136 54.000 0.049 0.000 0.917 483 D CB 1.127 41.983 40.800 0.094 0.000 1.123 483 D HN 0.273 nan 8.370 nan 0.000 0.508 484 P HA -0.096 nan 4.420 nan 0.000 0.226 484 P C 1.614 178.886 177.300 -0.046 0.000 1.153 484 P CA 0.489 63.570 63.100 -0.032 0.000 0.777 484 P CB 0.366 32.045 31.700 -0.035 0.000 0.794 485 L N -1.141 120.054 121.223 -0.046 0.000 2.313 485 L HA -0.029 4.312 4.340 0.001 0.000 0.214 485 L C 2.604 179.422 176.870 -0.087 0.000 1.119 485 L CA 0.410 55.221 54.840 -0.047 0.000 0.809 485 L CB -0.614 41.434 42.059 -0.019 0.000 0.933 485 L HN -0.138 nan 8.230 nan 0.000 0.449 486 I N 1.009 121.508 120.570 -0.119 0.000 2.068 486 I HA -0.265 3.906 4.170 0.001 0.000 0.238 486 I C -0.286 175.711 176.117 -0.200 0.000 1.046 486 I CA 1.803 62.970 61.300 -0.221 0.000 1.306 486 I CB -1.485 36.384 38.000 -0.219 0.000 1.023 486 I HN 0.245 nan 8.210 nan 0.000 0.399 487 P HA -0.120 nan 4.420 nan 0.000 0.234 487 P C 1.275 178.527 177.300 -0.079 0.000 1.167 487 P CA 1.504 64.543 63.100 -0.102 0.000 0.763 487 P CB -0.100 31.557 31.700 -0.071 0.000 0.835 488 M N -1.885 117.674 119.600 -0.069 0.000 2.441 488 M HA 0.099 4.580 4.480 0.001 0.000 0.244 488 M C 0.875 177.162 176.300 -0.022 0.000 1.122 488 M CA -0.031 55.250 55.300 -0.031 0.000 1.041 488 M CB -0.160 32.436 32.600 -0.007 0.000 1.438 488 M HN -0.095 nan 8.290 nan 0.000 0.484 489 C N 4.074 123.331 119.300 -0.072 0.000 2.464 489 C HA 0.246 4.706 4.460 0.001 0.000 0.370 489 C C -1.013 173.939 174.990 -0.062 0.000 1.267 489 C CA -1.577 57.401 59.018 -0.067 0.000 1.781 489 C CB 0.344 27.987 27.740 -0.162 0.000 2.431 489 C HN 0.247 nan 8.230 nan 0.000 0.556 490 P HA -0.106 nan 4.420 nan 0.000 0.218 490 P C 1.450 178.716 177.300 -0.057 0.000 1.148 490 P CA 1.594 64.725 63.100 0.050 0.000 0.822 490 P CB 0.035 31.832 31.700 0.162 0.000 0.784 491 I N -1.186 119.258 120.570 -0.209 0.000 2.202 491 I HA -0.181 3.990 4.170 0.001 0.000 0.242 491 I C 2.294 178.270 176.117 -0.234 0.000 1.091 491 I CA 1.165 62.220 61.300 -0.408 0.000 1.368 491 I CB -0.831 36.781 38.000 -0.647 0.000 1.058 491 I HN -0.193 nan 8.210 nan 0.000 0.410 492 V N 1.119 120.880 119.914 -0.255 0.000 2.252 492 V HA -0.329 3.792 4.120 0.001 0.000 0.249 492 V C 2.287 178.282 176.094 -0.165 0.000 1.056 492 V CA 1.963 64.106 62.300 -0.261 0.000 1.022 492 V CB -0.758 30.800 31.823 -0.442 0.000 0.641 492 V HN 0.392 nan 8.190 nan 0.000 0.445 493 K N 0.812 121.132 120.400 -0.132 0.000 2.442 493 K HA -0.135 4.186 4.320 0.001 0.000 0.198 493 K C 2.244 178.815 176.600 -0.048 0.000 1.044 493 K CA 1.306 57.544 56.287 -0.082 0.000 0.948 493 K CB -0.308 32.158 32.500 -0.057 0.000 0.762 493 K HN 0.694 nan 8.250 nan 0.000 0.472 494 S N 0.872 116.549 115.700 -0.039 0.000 2.419 494 S HA -0.122 4.348 4.470 0.001 0.000 0.235 494 S C 0.917 175.507 174.600 -0.017 0.000 1.019 494 S CA 0.577 58.785 58.200 0.012 0.000 0.982 494 S CB -0.409 62.821 63.200 0.050 0.000 0.789 494 S HN 0.172 nan 8.310 nan 0.000 0.490 495 I N 2.034 122.564 120.570 -0.067 0.000 2.322 495 I HA 0.283 4.454 4.170 0.001 0.000 0.292 495 I C 1.448 177.488 176.117 -0.127 0.000 1.060 495 I CA -0.198 61.031 61.300 -0.120 0.000 1.309 495 I CB 1.132 39.019 38.000 -0.189 0.000 1.415 495 I HN 0.255 nan 8.210 nan 0.000 0.492 496 A N 5.637 128.391 122.820 -0.109 0.000 1.968 496 A HA -0.104 4.217 4.320 0.001 0.000 0.217 496 A C 1.244 178.759 177.584 -0.116 0.000 1.169 496 A CA 0.982 52.968 52.037 -0.085 0.000 0.638 496 A CB -0.198 18.777 19.000 -0.042 0.000 0.812 496 A HN 0.712 nan 8.150 nan 0.000 0.446 497 N N 0.331 118.913 118.700 -0.196 0.000 2.414 497 N HA 0.194 4.935 4.740 0.001 0.000 0.256 497 N C -1.948 173.414 175.510 -0.247 0.000 1.029 497 N CA -2.247 50.679 53.050 -0.207 0.000 0.948 497 N CB 1.441 39.796 38.487 -0.219 0.000 1.102 497 N HN 0.011 nan 8.380 nan 0.000 0.496 498 P HA -0.139 nan 4.420 nan 0.000 0.219 498 P C 0.444 177.673 177.300 -0.119 0.000 1.146 498 P CA 1.305 64.335 63.100 -0.117 0.000 0.808 498 P CB 0.553 32.214 31.700 -0.065 0.000 0.779 499 E N 0.160 120.298 120.200 -0.103 0.000 2.106 499 E HA -0.097 4.254 4.350 0.001 0.000 0.192 499 E C 2.283 178.799 176.600 -0.139 0.000 0.984 499 E CA 1.321 57.711 56.400 -0.018 0.000 0.806 499 E CB -0.649 29.144 29.700 0.155 0.000 0.750 499 E HN 0.203 nan 8.360 nan 0.000 0.458 500 A N 0.678 123.123 122.820 -0.625 0.000 1.930 500 A HA -0.117 4.204 4.320 0.001 0.000 0.217 500 A C 2.437 179.806 177.584 -0.359 0.000 1.175 500 A CA 0.959 52.438 52.037 -0.931 0.000 0.627 500 A CB -0.503 17.415 19.000 -1.804 0.000 0.815 500 A HN 0.129 nan 8.150 nan 0.000 0.443 501 V N 0.249 120.004 119.914 -0.266 0.000 2.407 501 V HA -0.274 3.847 4.120 0.001 0.000 0.248 501 V C 2.624 178.691 176.094 -0.045 0.000 1.055 501 V CA 1.949 64.165 62.300 -0.139 0.000 1.049 501 V CB -0.805 30.933 31.823 -0.142 0.000 0.662 501 V HN 0.555 nan 8.190 nan 0.000 0.455 502 Q N -0.196 119.584 119.800 -0.034 0.000 2.181 502 Q HA -0.261 4.080 4.340 0.001 0.000 0.205 502 Q C 2.231 178.268 176.000 0.062 0.000 0.980 502 Q CA 1.500 57.317 55.803 0.022 0.000 0.862 502 Q CB -0.363 28.394 28.738 0.032 0.000 0.905 502 Q HN 0.692 nan 8.270 nan 0.000 0.429 503 Q N -0.083 119.759 119.800 0.069 0.000 2.291 503 Q HA -0.042 4.299 4.340 0.001 0.000 0.206 503 Q C 1.649 177.732 176.000 0.138 0.000 0.976 503 Q CA 0.573 56.434 55.803 0.096 0.000 0.875 503 Q CB 0.126 28.946 28.738 0.136 0.000 0.927 503 Q HN 0.370 nan 8.270 nan 0.000 0.450 504 L N 0.226 121.542 121.223 0.155 0.000 2.592 504 L HA 0.186 4.527 4.340 0.001 0.000 0.227 504 L C 0.414 177.381 176.870 0.162 0.000 1.127 504 L CA -0.166 54.809 54.840 0.225 0.000 0.884 504 L CB 0.355 42.527 42.059 0.188 0.000 1.065 504 L HN 0.089 nan 8.230 nan 0.000 0.457 505 I N 1.353 122.014 120.570 0.151 0.000 2.291 505 I HA 0.235 4.406 4.170 0.001 0.000 0.292 505 I C 0.702 176.887 176.117 0.113 0.000 1.064 505 I CA -0.375 60.981 61.300 0.093 0.000 1.269 505 I CB 1.070 39.123 38.000 0.087 0.000 1.418 505 I HN -0.012 nan 8.210 nan 0.000 0.485 506 A N 7.978 130.802 122.820 0.007 0.000 2.477 506 A HA 0.316 4.636 4.320 0.001 0.000 0.246 506 A C 0.021 177.757 177.584 0.252 0.000 1.078 506 A CA -0.281 51.824 52.037 0.113 0.000 0.770 506 A CB 0.214 19.130 19.000 -0.142 0.000 1.011 506 A HN 0.541 nan 8.150 nan 0.000 0.494 507 K N 1.902 122.460 120.400 0.263 0.000 2.156 507 K HA 0.365 4.686 4.320 0.001 0.000 0.271 507 K C -0.456 176.221 176.600 0.129 0.000 0.995 507 K CA -0.975 55.437 56.287 0.209 0.000 0.890 507 K CB 1.404 33.971 32.500 0.111 0.000 1.073 507 K HN 0.593 nan 8.250 nan 0.000 0.454 508 L N 2.333 123.533 121.223 -0.040 0.000 2.559 508 L HA 0.000 4.341 4.340 0.001 0.000 0.274 508 L C -0.215 176.522 176.870 -0.223 0.000 1.205 508 L CA 0.820 55.378 54.840 -0.469 0.000 0.907 508 L CB 0.024 41.888 42.059 -0.324 0.000 1.153 508 L HN 0.537 nan 8.230 nan 0.000 0.490 509 D N 5.096 125.344 120.400 -0.252 0.000 2.404 509 D HA 0.170 4.811 4.640 0.001 0.000 0.267 509 D C 0.813 177.055 176.300 -0.097 0.000 1.194 509 D CA -0.403 53.534 54.000 -0.105 0.000 0.910 509 D CB 0.668 41.443 40.800 -0.043 0.000 1.090 509 D HN 0.505 nan 8.370 nan 0.000 0.511 510 M N 1.264 120.812 119.600 -0.086 0.000 2.346 510 M HA -0.107 4.373 4.480 0.001 0.000 0.263 510 M C 1.018 177.293 176.300 -0.041 0.000 1.064 510 M CA 0.800 56.063 55.300 -0.063 0.000 1.083 510 M CB -0.629 31.940 32.600 -0.052 0.000 1.399 510 M HN 0.352 nan 8.290 nan 0.000 0.435 511 N N 0.357 119.035 118.700 -0.036 0.000 2.409 511 N HA -0.092 4.649 4.740 0.001 0.000 0.179 511 N C 1.095 176.588 175.510 -0.028 0.000 1.032 511 N CA 0.798 53.831 53.050 -0.029 0.000 0.898 511 N CB -0.295 38.177 38.487 -0.026 0.000 0.971 511 N HN 0.372 nan 8.380 nan 0.000 0.441 512 N N 0.249 118.932 118.700 -0.028 0.000 2.236 512 N HA 0.170 4.911 4.740 0.001 0.000 0.196 512 N C -0.333 175.173 175.510 -0.008 0.000 1.114 512 N CA -0.178 52.860 53.050 -0.020 0.000 0.859 512 N CB 0.385 38.864 38.487 -0.013 0.000 0.982 512 N HN 0.112 nan 8.380 nan 0.000 0.493 513 A N 0.184 122.996 122.820 -0.014 0.000 2.386 513 A HA 0.354 4.675 4.320 0.001 0.000 0.248 513 A C -0.200 177.384 177.584 -0.001 0.000 1.082 513 A CA -0.244 51.789 52.037 -0.005 0.000 0.789 513 A CB 0.164 19.152 19.000 -0.019 0.000 1.025 513 A HN 0.230 nan 8.150 nan 0.000 0.490 514 N N 2.022 120.727 118.700 0.009 0.000 2.527 514 N HA 0.389 5.130 4.740 0.001 0.000 0.236 514 N C -2.858 172.655 175.510 0.006 0.000 0.999 514 N CA -1.496 51.560 53.050 0.009 0.000 0.935 514 N CB 0.930 39.427 38.487 0.017 0.000 1.132 514 N HN 0.287 nan 8.380 nan 0.000 0.511 515 P HA 0.001 nan 4.420 nan 0.000 0.264 515 P C 0.409 177.710 177.300 0.002 0.000 1.183 515 P CA 0.149 63.248 63.100 -0.001 0.000 0.763 515 P CB 0.408 32.106 31.700 -0.003 0.000 0.807 516 M N -0.288 119.313 119.600 0.001 0.000 2.762 516 M HA -0.251 4.230 4.480 0.001 0.000 0.190 516 M C 0.291 176.594 176.300 0.005 0.000 0.586 516 M CA 1.375 56.676 55.300 0.002 0.000 0.620 516 M CB -2.106 30.495 32.600 0.002 0.000 2.269 516 M HN 0.519 nan 8.290 nan 0.000 0.563 517 D N -0.462 119.943 120.400 0.007 0.000 3.001 517 D HA 0.251 4.892 4.640 0.001 0.000 0.183 517 D C 0.099 176.409 176.300 0.017 0.000 1.502 517 D CA 1.530 55.537 54.000 0.012 0.000 1.490 517 D CB 0.727 41.536 40.800 0.014 0.000 1.274 517 D HN 0.576 nan 8.370 nan 0.000 0.269 518 C N 0.837 120.151 119.300 0.022 0.000 3.170 518 C HA 0.788 5.249 4.460 0.001 0.000 0.319 518 C C -0.084 174.927 174.990 0.035 0.000 1.260 518 C CA -1.268 57.770 59.018 0.035 0.000 1.374 518 C CB 0.272 28.042 27.740 0.050 0.000 1.739 518 C HN 0.376 nan 8.230 nan 0.000 0.479 519 L N 1.880 123.131 121.223 0.047 0.000 2.469 519 L HA 0.789 5.130 4.340 0.001 0.000 0.253 519 L C 0.668 177.576 176.870 0.064 0.000 1.143 519 L CA 0.037 54.895 54.840 0.030 0.000 0.804 519 L CB 1.336 43.416 42.059 0.035 0.000 1.214 519 L HN 1.109 nan 8.230 nan 0.000 0.476 520 A N 0.314 123.132 122.820 -0.003 0.000 2.572 520 A HA 0.721 5.042 4.320 0.001 0.000 0.295 520 A C -1.967 175.572 177.584 -0.076 0.000 1.072 520 A CA -0.367 51.708 52.037 0.063 0.000 0.691 520 A CB 1.269 20.294 19.000 0.042 0.000 1.291 520 A HN 0.470 nan 8.150 nan 0.000 0.404 521 Y N -0.110 120.275 120.300 0.143 0.000 2.499 521 Y HA 0.717 5.268 4.550 0.001 0.000 0.347 521 Y C 0.267 176.248 175.900 0.134 0.000 0.987 521 Y CA -0.507 57.680 58.100 0.145 0.000 1.044 521 Y CB 2.195 40.764 38.460 0.181 0.000 1.245 521 Y HN 0.788 nan 8.280 nan 0.000 0.461 522 R N 2.515 123.164 120.500 0.249 0.000 2.338 522 R HA 0.584 4.925 4.340 0.001 0.000 0.317 522 R C -2.206 174.256 176.300 0.270 0.000 0.968 522 R CA -0.504 55.713 56.100 0.194 0.000 0.849 522 R CB 0.470 30.835 30.300 0.108 0.000 1.128 522 R HN 0.567 nan 8.270 nan 0.000 0.448 523 F N 4.458 124.458 119.950 0.082 0.000 2.902 523 F HA 0.395 4.922 4.527 0.001 0.000 0.368 523 F C -1.391 174.470 175.800 0.102 0.000 1.202 523 F CA -0.873 57.149 58.000 0.038 0.000 1.109 523 F CB 1.062 40.025 39.000 -0.061 0.000 1.418 523 F HN 0.548 nan 8.300 nan 0.000 0.527 524 D N 5.649 125.860 120.400 -0.316 0.000 2.253 524 D HA 0.520 5.161 4.640 0.001 0.000 0.249 524 D C -0.286 175.684 176.300 -0.552 0.000 1.049 524 D CA 0.181 54.020 54.000 -0.268 0.000 0.929 524 D CB 2.332 43.051 40.800 -0.135 0.000 1.176 524 D HN 0.421 nan 8.370 nan 0.000 0.437 525 I N 0.810 121.175 120.570 -0.341 0.000 2.465 525 I HA 0.245 4.416 4.170 0.001 0.000 0.291 525 I C -0.628 175.405 176.117 -0.141 0.000 1.014 525 I CA -0.926 60.184 61.300 -0.318 0.000 1.093 525 I CB 2.195 40.058 38.000 -0.227 0.000 1.267 525 I HN -0.076 nan 8.210 nan 0.000 0.431 526 V N 6.782 126.634 119.914 -0.105 0.000 2.384 526 V HA 0.480 4.601 4.120 0.001 0.000 0.287 526 V C 0.074 176.166 176.094 -0.003 0.000 1.020 526 V CA -0.540 61.729 62.300 -0.051 0.000 0.850 526 V CB 1.353 33.138 31.823 -0.063 0.000 0.987 526 V HN 0.483 nan 8.190 nan 0.000 0.436 527 L N 3.794 125.029 121.223 0.020 0.000 2.365 527 L HA 0.631 4.972 4.340 0.001 0.000 0.267 527 L C 0.603 177.515 176.870 0.070 0.000 1.033 527 L CA -1.107 53.768 54.840 0.058 0.000 0.802 527 L CB 1.190 43.291 42.059 0.071 0.000 1.267 527 L HN 0.547 nan 8.230 nan 0.000 0.457 528 R N 0.466 121.028 120.500 0.103 0.000 2.583 528 R HA 0.099 4.440 4.340 0.001 0.000 0.274 528 R C 0.319 176.741 176.300 0.203 0.000 0.998 528 R CA -0.016 56.164 56.100 0.133 0.000 1.081 528 R CB -0.176 30.236 30.300 0.187 0.000 0.940 528 R HN 0.800 nan 8.270 nan 0.000 0.413 529 G N 1.690 110.530 108.800 0.066 0.000 2.414 529 G HA2 -0.045 3.916 3.960 0.001 0.000 0.236 529 G HA3 -0.045 3.916 3.960 0.001 0.000 0.236 529 G C -0.568 174.500 174.900 0.280 0.000 1.293 529 G CA -0.323 44.833 45.100 0.093 0.000 0.869 529 G HN 0.585 nan 8.290 nan 0.000 0.556 530 Q N 0.934 120.889 119.800 0.259 0.000 2.333 530 Q HA 0.489 4.830 4.340 0.001 0.000 0.265 530 Q C 0.181 176.078 176.000 -0.171 0.000 0.989 530 Q CA -0.901 54.780 55.803 -0.204 0.000 0.842 530 Q CB 0.976 29.584 28.738 -0.216 0.000 1.262 530 Q HN 0.771 nan 8.270 nan 0.000 0.451 531 R N 0.435 120.774 120.500 -0.269 0.000 2.888 531 R HA 0.770 5.111 4.340 0.001 0.000 0.266 531 R C -0.986 175.139 176.300 -0.292 0.000 1.020 531 R CA -0.812 55.111 56.100 -0.295 0.000 0.963 531 R CB 0.806 30.967 30.300 -0.232 0.000 1.197 531 R HN 0.356 nan 8.270 nan 0.000 0.481 532 K N 0.517 120.768 120.400 -0.249 0.000 2.154 532 K HA 0.252 4.573 4.320 0.001 0.000 0.264 532 K C 0.247 176.698 176.600 -0.248 0.000 1.008 532 K CA -0.033 56.130 56.287 -0.207 0.000 0.937 532 K CB 0.234 32.643 32.500 -0.152 0.000 1.002 532 K HN 0.779 nan 8.250 nan 0.000 0.469 533 T N -0.215 114.219 114.554 -0.201 0.000 2.898 533 T HA 0.476 4.827 4.350 0.001 0.000 0.301 533 T C 0.002 174.606 174.700 -0.161 0.000 1.049 533 T CA 0.053 62.029 62.100 -0.208 0.000 1.095 533 T CB 0.086 68.887 68.868 -0.112 0.000 0.976 533 T HN 1.038 nan 8.240 nan 0.000 0.539 534 H N -0.913 118.131 119.070 -0.043 0.000 2.954 534 H HA 0.464 5.020 4.556 0.001 0.000 0.361 534 H C -0.452 174.915 175.328 0.066 0.000 1.122 534 H CA -2.581 53.405 56.048 -0.103 0.000 1.217 534 H CB -0.188 29.530 29.762 -0.074 0.000 1.776 534 H HN 0.585 nan 8.280 nan 0.000 0.533 535 F N -0.423 119.618 119.950 0.151 0.000 3.056 535 F HA -0.273 4.255 4.527 0.001 0.000 0.266 535 F C 0.490 176.335 175.800 0.076 0.000 0.957 535 F CA 1.214 59.261 58.000 0.079 0.000 0.894 535 F CB -1.599 37.425 39.000 0.040 0.000 0.832 535 F HN 0.696 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.305 120.200 0.175 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.470 56.400 0.117 0.000 0.976 536 E CB 0.000 29.738 29.700 0.063 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440