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 3pcl_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 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.556 122.262 122.820 -0.004 0.000 2.483 302 A HA 0.565 4.887 4.320 0.003 0.000 0.238 302 A C 0.394 177.982 177.584 0.007 0.000 1.070 302 A CA 1.036 53.074 52.037 0.001 0.000 0.770 302 A CB -0.529 18.470 19.000 -0.001 0.000 1.008 302 A HN 1.002 nan 8.150 nan 0.000 0.497 303 Q N 0.776 120.583 119.800 0.012 0.000 2.397 303 Q HA 0.508 4.850 4.340 0.003 0.000 0.275 303 Q C -0.826 175.187 176.000 0.021 0.000 1.090 303 Q CA -0.280 55.531 55.803 0.012 0.000 0.809 303 Q CB 1.244 29.985 28.738 0.004 0.000 1.362 303 Q HN 0.873 nan 8.270 nan 0.000 0.431 304 D N 0.866 121.277 120.400 0.020 0.000 2.545 304 D HA 0.108 4.749 4.640 0.003 0.000 0.227 304 D C 0.333 176.637 176.300 0.007 0.000 1.150 304 D CA 0.369 54.385 54.000 0.026 0.000 1.046 304 D CB 0.113 40.930 40.800 0.028 0.000 1.098 304 D HN 0.611 nan 8.370 nan 0.000 0.502 305 N N 0.068 118.767 118.700 -0.002 0.000 2.273 305 N HA 0.070 4.811 4.740 0.003 0.000 0.192 305 N C -0.192 175.277 175.510 -0.069 0.000 1.132 305 N CA -0.351 52.679 53.050 -0.033 0.000 0.887 305 N CB 0.575 39.042 38.487 -0.033 0.000 1.048 305 N HN -0.017 nan 8.380 nan 0.000 0.490 306 S N -0.030 115.629 115.700 -0.068 0.000 2.664 306 S HA 0.641 5.113 4.470 0.003 0.000 0.304 306 S C -0.555 173.953 174.600 -0.154 0.000 1.099 306 S CA -0.796 57.292 58.200 -0.186 0.000 1.003 306 S CB 1.792 64.804 63.200 -0.314 0.000 1.092 306 S HN 0.051 nan 8.310 nan 0.000 0.525 307 R N 0.388 120.705 120.500 -0.306 0.000 2.795 307 R HA 0.564 4.905 4.340 0.003 0.000 0.275 307 R C -1.799 174.295 176.300 -0.342 0.000 0.981 307 R CA -0.515 55.497 56.100 -0.146 0.000 0.917 307 R CB 1.073 31.325 30.300 -0.081 0.000 1.202 307 R HN 0.538 nan 8.270 nan 0.000 0.469 308 F N 0.047 120.015 119.950 0.030 0.000 2.520 308 F HA 0.348 4.876 4.527 0.002 0.000 0.322 308 F C 0.557 176.379 175.800 0.036 0.000 1.103 308 F CA -1.077 56.948 58.000 0.042 0.000 0.926 308 F CB 1.588 40.609 39.000 0.036 0.000 1.154 308 F HN 0.011 nan 8.300 nan 0.000 0.453 309 V N 4.671 124.705 119.914 0.201 0.000 2.720 309 V HA -0.104 4.018 4.120 0.003 0.000 0.307 309 V C 0.573 176.730 176.094 0.105 0.000 1.071 309 V CA -0.077 62.281 62.300 0.096 0.000 1.199 309 V CB -0.292 31.527 31.823 -0.006 0.000 0.900 309 V HN 0.339 nan 8.190 nan 0.000 0.494 310 I N 5.246 125.861 120.570 0.075 0.000 2.588 310 I HA 0.161 4.332 4.170 0.003 0.000 0.283 310 I C 1.054 177.210 176.117 0.064 0.000 1.119 310 I CA 0.222 61.564 61.300 0.070 0.000 1.419 310 I CB 0.010 38.044 38.000 0.057 0.000 1.394 310 I HN 0.641 nan 8.210 nan 0.000 0.562 311 R N 3.245 123.790 120.500 0.076 0.000 2.643 311 R HA 0.027 4.369 4.340 0.003 0.000 0.270 311 R C -0.154 176.224 176.300 0.129 0.000 1.061 311 R CA -0.323 55.845 56.100 0.114 0.000 1.107 311 R CB 0.379 30.735 30.300 0.093 0.000 0.999 311 R HN 0.467 nan 8.270 nan 0.000 0.460 312 D N 1.948 122.464 120.400 0.193 0.000 2.428 312 D HA 0.079 4.721 4.640 0.003 0.000 0.221 312 D C 0.343 176.830 176.300 0.311 0.000 1.123 312 D CA -0.254 53.859 54.000 0.188 0.000 0.869 312 D CB 0.687 41.558 40.800 0.117 0.000 1.032 312 D HN 0.339 nan 8.370 nan 0.000 0.506 313 R N 2.529 123.153 120.500 0.207 0.000 2.323 313 R HA 0.098 4.439 4.340 0.003 0.000 0.198 313 R C 0.824 177.235 176.300 0.186 0.000 0.988 313 R CA 0.225 56.441 56.100 0.193 0.000 1.041 313 R CB 0.280 30.646 30.300 0.111 0.000 0.926 313 R HN 0.327 nan 8.270 nan 0.000 0.476 314 N N -0.587 118.231 118.700 0.198 0.000 2.322 314 N HA -0.081 4.661 4.740 0.003 0.000 0.181 314 N C 0.817 176.456 175.510 0.216 0.000 1.088 314 N CA 0.338 53.489 53.050 0.167 0.000 0.885 314 N CB 0.209 38.775 38.487 0.132 0.000 1.013 314 N HN 0.372 nan 8.380 nan 0.000 0.472 315 W N 2.009 123.333 121.300 0.040 0.000 2.444 315 W HA -0.006 4.654 4.660 0.001 0.000 0.308 315 W C 0.393 176.885 176.519 -0.045 0.000 1.183 315 W CA 0.744 58.070 57.345 -0.032 0.000 1.340 315 W CB -0.203 29.202 29.460 -0.092 0.000 1.138 315 W HN -0.006 nan 8.180 nan 0.000 0.510 316 H N 1.585 120.748 119.070 0.155 0.000 2.771 316 H HA 0.075 4.633 4.556 0.003 0.000 0.364 316 H C -1.791 173.537 175.328 -0.000 0.000 1.133 316 H CA -0.735 55.337 56.048 0.039 0.000 1.423 316 H CB 0.041 29.861 29.762 0.097 0.000 1.425 316 H HN -0.106 nan 8.280 nan 0.000 0.606 317 P HA 0.000 nan 4.420 nan 0.000 0.269 317 P C 0.099 177.458 177.300 0.097 0.000 1.209 317 P CA -0.171 62.971 63.100 0.070 0.000 0.776 317 P CB 1.068 32.811 31.700 0.071 0.000 0.876 318 K N 1.457 121.903 120.400 0.076 0.000 2.102 318 K HA 0.325 4.646 4.320 0.003 0.000 0.244 318 K C 1.551 178.193 176.600 0.070 0.000 1.021 318 K CA -0.416 55.913 56.287 0.070 0.000 0.913 318 K CB 0.376 32.910 32.500 0.057 0.000 1.062 318 K HN 0.414 nan 8.250 nan 0.000 0.485 319 A N 0.954 123.807 122.820 0.054 0.000 1.873 319 A HA -0.109 4.213 4.320 0.003 0.000 0.215 319 A C 0.816 178.424 177.584 0.040 0.000 1.186 319 A CA 1.131 53.195 52.037 0.045 0.000 0.616 319 A CB -0.206 18.811 19.000 0.028 0.000 0.823 319 A HN 0.413 nan 8.150 nan 0.000 0.442 320 L N 1.766 123.010 121.223 0.034 0.000 2.259 320 L HA 0.468 4.810 4.340 0.003 0.000 0.288 320 L C -0.159 176.737 176.870 0.043 0.000 1.051 320 L CA 0.587 55.442 54.840 0.025 0.000 0.824 320 L CB 0.922 42.990 42.059 0.015 0.000 1.206 320 L HN 0.233 nan 8.230 nan 0.000 0.429 321 T N 2.603 117.192 114.554 0.059 0.000 3.226 321 T HA 0.396 4.747 4.350 0.003 0.000 0.378 321 T C -1.979 172.776 174.700 0.092 0.000 1.380 321 T CA -1.515 60.639 62.100 0.090 0.000 1.396 321 T CB 0.828 69.781 68.868 0.141 0.000 1.044 321 T HN 0.386 nan 8.240 nan 0.000 0.586 322 P HA -0.150 nan 4.420 nan 0.000 0.218 322 P C 0.979 178.311 177.300 0.054 0.000 1.147 322 P CA 1.169 64.290 63.100 0.035 0.000 0.827 322 P CB 0.121 31.832 31.700 0.018 0.000 0.778 323 D N -2.657 117.793 120.400 0.083 0.000 2.312 323 D HA -0.121 4.520 4.640 0.003 0.000 0.211 323 D C 0.498 176.900 176.300 0.169 0.000 0.964 323 D CA 0.731 54.783 54.000 0.087 0.000 0.877 323 D CB -0.455 40.385 40.800 0.066 0.000 0.924 323 D HN 0.245 nan 8.370 nan 0.000 0.515 324 Y N 2.701 123.039 120.300 0.064 0.000 2.802 324 Y HA 0.177 4.729 4.550 0.003 0.000 0.330 324 Y C 1.087 177.041 175.900 0.091 0.000 1.193 324 Y CA -1.225 56.955 58.100 0.134 0.000 1.427 324 Y CB -0.468 38.083 38.460 0.152 0.000 1.357 324 Y HN -0.256 nan 8.280 nan 0.000 0.501 325 K N 0.887 121.332 120.400 0.076 0.000 2.097 325 K HA -0.262 4.060 4.320 0.003 0.000 0.214 325 K C 1.697 178.207 176.600 -0.149 0.000 1.052 325 K CA 2.482 58.743 56.287 -0.043 0.000 0.932 325 K CB -0.253 32.227 32.500 -0.034 0.000 0.716 325 K HN 0.489 nan 8.250 nan 0.000 0.455 326 T N 0.765 115.158 114.554 -0.268 0.000 2.833 326 T HA -0.157 4.195 4.350 0.003 0.000 0.269 326 T C 2.092 176.589 174.700 -0.338 0.000 1.054 326 T CA 1.615 63.538 62.100 -0.295 0.000 1.135 326 T CB -0.313 68.376 68.868 -0.297 0.000 0.869 326 T HN 0.489 nan 8.240 nan 0.000 0.466 327 S N 1.272 116.676 115.700 -0.493 0.000 2.419 327 S HA -0.079 4.393 4.470 0.003 0.000 0.233 327 S C 2.017 176.538 174.600 -0.133 0.000 1.016 327 S CA 0.744 58.769 58.200 -0.292 0.000 0.974 327 S CB -0.777 62.287 63.200 -0.226 0.000 0.786 327 S HN 0.536 nan 8.310 nan 0.000 0.492 328 I N 2.087 122.588 120.570 -0.115 0.000 2.118 328 I HA -0.194 3.978 4.170 0.003 0.000 0.241 328 I C 2.926 179.012 176.117 -0.051 0.000 1.070 328 I CA 1.615 62.879 61.300 -0.062 0.000 1.327 328 I CB -0.569 37.401 38.000 -0.051 0.000 1.034 328 I HN 0.493 nan 8.210 nan 0.000 0.405 329 A N -0.073 122.711 122.820 -0.060 0.000 2.238 329 A HA 0.060 4.382 4.320 0.003 0.000 0.208 329 A C 1.856 179.414 177.584 -0.043 0.000 1.177 329 A CA 0.443 52.453 52.037 -0.044 0.000 0.804 329 A CB -0.261 18.715 19.000 -0.041 0.000 0.823 329 A HN 0.355 nan 8.150 nan 0.000 0.482 330 R N 0.245 120.710 120.500 -0.058 0.000 2.613 330 R HA 0.153 4.494 4.340 0.003 0.000 0.361 330 R C -0.530 175.750 176.300 -0.032 0.000 1.072 330 R CA 0.371 56.444 56.100 -0.046 0.000 1.089 330 R CB 0.629 30.894 30.300 -0.058 0.000 1.343 330 R HN 0.456 nan 8.270 nan 0.000 0.571 331 S N 0.432 116.116 115.700 -0.027 0.000 2.454 331 S HA 0.572 5.044 4.470 0.003 0.000 0.306 331 S C -2.507 172.089 174.600 -0.007 0.000 1.100 331 S CA -1.751 56.442 58.200 -0.012 0.000 1.087 331 S CB 1.941 65.135 63.200 -0.010 0.000 1.019 331 S HN -0.133 nan 8.310 nan 0.000 0.480 332 P HA 0.357 nan 4.420 nan 0.000 0.271 332 P C 0.351 177.653 177.300 0.002 0.000 1.218 332 P CA -0.635 62.465 63.100 0.000 0.000 0.780 332 P CB 0.531 32.233 31.700 0.003 0.000 0.901 333 R N 0.225 120.726 120.500 0.002 0.000 2.265 333 R HA 0.128 4.470 4.340 0.003 0.000 0.194 333 R C 0.433 176.737 176.300 0.005 0.000 0.931 333 R CA 0.426 56.528 56.100 0.003 0.000 1.032 333 R CB 0.202 30.503 30.300 0.001 0.000 0.980 333 R HN 0.575 nan 8.270 nan 0.000 0.497 334 Q N 0.315 120.118 119.800 0.005 0.000 2.227 334 Q HA 0.434 4.775 4.340 0.003 0.000 0.245 334 Q C -0.350 175.656 176.000 0.009 0.000 0.926 334 Q CA -0.382 55.425 55.803 0.007 0.000 0.895 334 Q CB 1.513 30.254 28.738 0.006 0.000 1.230 334 Q HN 0.048 nan 8.270 nan 0.000 0.450 335 A N 2.261 125.088 122.820 0.011 0.000 2.407 335 A HA 0.327 4.648 4.320 0.003 0.000 0.248 335 A C 0.110 177.702 177.584 0.013 0.000 1.082 335 A CA -0.411 51.634 52.037 0.013 0.000 0.785 335 A CB 0.075 19.083 19.000 0.015 0.000 1.020 335 A HN 0.685 nan 8.150 nan 0.000 0.489 336 L N 1.634 122.865 121.223 0.014 0.000 2.461 336 L HA 0.150 4.492 4.340 0.003 0.000 0.272 336 L C -0.150 176.728 176.870 0.014 0.000 1.197 336 L CA -0.385 54.462 54.840 0.012 0.000 0.836 336 L CB 0.398 42.465 42.059 0.013 0.000 1.105 336 L HN 0.395 nan 8.230 nan 0.000 0.477 337 V N 2.416 122.338 119.914 0.012 0.000 2.385 337 V HA 0.112 4.233 4.120 0.003 0.000 0.269 337 V C 0.458 176.562 176.094 0.016 0.000 1.043 337 V CA -0.237 62.071 62.300 0.014 0.000 0.906 337 V CB 1.143 32.973 31.823 0.012 0.000 0.995 337 V HN 0.796 nan 8.190 nan 0.000 0.467 338 S N 6.462 122.173 115.700 0.019 0.000 2.564 338 S HA 0.603 5.075 4.470 0.003 0.000 0.278 338 S C -0.098 174.515 174.600 0.022 0.000 1.333 338 S CA -0.224 57.989 58.200 0.022 0.000 1.048 338 S CB 0.395 63.611 63.200 0.026 0.000 0.900 338 S HN 0.711 nan 8.310 nan 0.000 0.505 339 I N 0.235 120.820 120.570 0.025 0.000 2.722 339 I HA 0.599 4.771 4.170 0.003 0.000 0.295 339 I C -2.614 173.523 176.117 0.033 0.000 1.161 339 I CA -2.523 58.792 61.300 0.026 0.000 1.032 339 I CB 1.755 39.768 38.000 0.022 0.000 1.244 339 I HN 0.362 nan 8.210 nan 0.000 0.421 340 P HA 0.151 nan 4.420 nan 0.000 0.269 340 P C -1.001 176.328 177.300 0.047 0.000 1.215 340 P CA -0.013 63.113 63.100 0.043 0.000 0.780 340 P CB 0.698 32.421 31.700 0.040 0.000 0.898 341 Q N 0.548 120.385 119.800 0.061 0.000 2.327 341 Q HA 0.381 4.723 4.340 0.003 0.000 0.254 341 Q C 0.426 176.463 176.000 0.062 0.000 0.952 341 Q CA -0.017 55.829 55.803 0.073 0.000 0.884 341 Q CB 0.813 29.619 28.738 0.113 0.000 1.224 341 Q HN 0.648 nan 8.270 nan 0.000 0.422 342 S N 1.249 116.983 115.700 0.057 0.000 2.732 342 S HA 0.381 4.853 4.470 0.003 0.000 0.293 342 S C 0.675 175.305 174.600 0.050 0.000 1.159 342 S CA -0.912 57.316 58.200 0.046 0.000 0.847 342 S CB 0.597 63.818 63.200 0.034 0.000 1.169 342 S HN 0.767 nan 8.310 nan 0.000 0.501 343 I N 1.317 121.911 120.570 0.040 0.000 2.248 343 I HA -0.192 3.980 4.170 0.003 0.000 0.248 343 I C 2.196 178.333 176.117 0.034 0.000 1.107 343 I CA 1.609 62.932 61.300 0.039 0.000 1.373 343 I CB -0.472 37.543 38.000 0.026 0.000 1.055 343 I HN 0.797 nan 8.210 nan 0.000 0.418 344 S N 0.563 116.278 115.700 0.026 0.000 2.365 344 S HA -0.246 4.226 4.470 0.003 0.000 0.225 344 S C 1.611 176.219 174.600 0.014 0.000 1.039 344 S CA 1.941 60.151 58.200 0.017 0.000 1.033 344 S CB -0.172 63.036 63.200 0.014 0.000 0.887 344 S HN 0.517 nan 8.310 nan 0.000 0.447 345 E N -0.084 120.130 120.200 0.022 0.000 2.400 345 E HA 0.043 4.394 4.350 0.003 0.000 0.195 345 E C 1.864 178.473 176.600 0.014 0.000 1.012 345 E CA 0.889 57.295 56.400 0.010 0.000 0.875 345 E CB 0.004 29.715 29.700 0.018 0.000 0.859 345 E HN 0.635 nan 8.360 nan 0.000 0.498 346 T N -2.262 112.340 114.554 0.079 0.000 3.105 346 T HA 0.134 4.485 4.350 0.003 0.000 0.253 346 T C 0.779 175.583 174.700 0.173 0.000 1.047 346 T CA 0.120 62.339 62.100 0.198 0.000 0.944 346 T CB -0.181 68.856 68.868 0.281 0.000 1.016 346 T HN 0.108 nan 8.240 nan 0.000 0.544 347 T N -2.001 112.594 114.554 0.068 0.000 2.883 347 T HA 0.837 5.189 4.350 0.003 0.000 0.284 347 T C 0.041 174.740 174.700 -0.002 0.000 1.041 347 T CA -0.431 61.696 62.100 0.044 0.000 1.007 347 T CB 1.833 70.719 68.868 0.030 0.000 1.220 347 T HN 0.699 nan 8.240 nan 0.000 0.552 348 G N 0.273 109.062 108.800 -0.018 0.000 2.328 348 G HA2 0.559 4.521 3.960 0.003 0.000 0.295 348 G HA3 0.559 4.521 3.960 0.003 0.000 0.295 348 G C -3.210 171.633 174.900 -0.095 0.000 1.413 348 G CA -0.942 44.133 45.100 -0.040 0.000 0.817 348 G HN 0.803 nan 8.290 nan 0.000 0.546 349 P HA 0.278 nan 4.420 nan 0.000 0.272 349 P C -1.043 175.945 177.300 -0.521 0.000 1.223 349 P CA -0.425 62.423 63.100 -0.421 0.000 0.784 349 P CB 1.129 32.449 31.700 -0.634 0.000 0.923 350 N N 1.509 119.862 118.700 -0.577 0.000 2.399 350 N HA 0.190 4.932 4.740 0.003 0.000 0.280 350 N C -0.807 174.373 175.510 -0.549 0.000 1.008 350 N CA -0.499 52.316 53.050 -0.392 0.000 0.894 350 N CB 0.494 38.866 38.487 -0.191 0.000 1.273 350 N HN 0.122 nan 8.380 nan 0.000 0.486 351 F N 1.592 121.546 119.950 0.006 0.000 2.660 351 F HA 0.255 4.783 4.527 0.003 0.000 0.297 351 F C 2.092 177.902 175.800 0.017 0.000 1.132 351 F CA -0.273 57.742 58.000 0.025 0.000 1.372 351 F CB 0.081 39.144 39.000 0.105 0.000 1.003 351 F HN 0.426 nan 8.300 nan 0.000 0.524 352 S N -0.420 115.256 115.700 -0.039 0.000 2.374 352 S HA -0.254 4.218 4.470 0.003 0.000 0.227 352 S C 1.391 175.877 174.600 -0.190 0.000 1.037 352 S CA 1.701 59.794 58.200 -0.179 0.000 1.024 352 S CB -0.459 62.480 63.200 -0.435 0.000 0.861 352 S HN 0.589 nan 8.310 nan 0.000 0.456 353 H N -0.549 118.584 119.070 0.105 0.000 2.524 353 H HA 0.345 4.902 4.556 0.003 0.000 0.280 353 H C 0.008 175.356 175.328 0.033 0.000 1.018 353 H CA -0.644 55.444 56.048 0.068 0.000 1.165 353 H CB 0.060 29.840 29.762 0.030 0.000 1.411 353 H HN 0.169 nan 8.280 nan 0.000 0.569 354 L N 1.526 122.791 121.223 0.069 0.000 2.456 354 L HA 0.209 4.551 4.340 0.003 0.000 0.272 354 L C 0.928 177.639 176.870 -0.265 0.000 1.189 354 L CA 0.039 54.778 54.840 -0.169 0.000 0.846 354 L CB 0.665 42.514 42.059 -0.350 0.000 1.111 354 L HN 0.179 nan 8.230 nan 0.000 0.475 355 G N 4.994 113.660 108.800 -0.223 0.000 2.639 355 G HA2 0.291 4.252 3.960 0.003 0.000 0.312 355 G HA3 0.291 4.252 3.960 0.003 0.000 0.312 355 G C -0.555 174.252 174.900 -0.154 0.000 0.911 355 G CA -0.396 44.642 45.100 -0.103 0.000 1.410 355 G HN 0.428 nan 8.290 nan 0.000 0.469 356 F N 1.495 121.465 119.950 0.034 0.000 2.429 356 F HA 0.447 4.975 4.527 0.003 0.000 0.348 356 F C 1.352 177.159 175.800 0.013 0.000 1.109 356 F CA -0.154 57.861 58.000 0.025 0.000 1.232 356 F CB 1.277 40.285 39.000 0.013 0.000 1.157 356 F HN 0.447 nan 8.300 nan 0.000 0.564 357 G N 0.811 109.742 108.800 0.217 0.000 2.539 357 G HA2 0.393 4.354 3.960 0.003 0.000 0.258 357 G HA3 0.393 4.354 3.960 0.003 0.000 0.258 357 G C 0.755 175.702 174.900 0.079 0.000 1.202 357 G CA -0.181 44.989 45.100 0.117 0.000 0.851 357 G HN 0.922 nan 8.290 nan 0.000 0.556 358 A N 0.379 123.161 122.820 -0.063 0.000 1.978 358 A HA -0.087 4.234 4.320 0.003 0.000 0.220 358 A C 1.478 178.872 177.584 -0.318 0.000 1.170 358 A CA 1.313 53.197 52.037 -0.256 0.000 0.636 358 A CB -0.354 18.360 19.000 -0.476 0.000 0.810 358 A HN 0.686 nan 8.150 nan 0.000 0.448 359 H N -1.096 118.094 119.070 0.199 0.000 2.469 359 H HA 0.140 4.698 4.556 0.003 0.000 0.286 359 H C 0.191 175.659 175.328 0.233 0.000 1.106 359 H CA -0.094 56.066 56.048 0.186 0.000 1.055 359 H CB 0.077 29.891 29.762 0.086 0.000 1.618 359 H HN 0.397 nan 8.280 nan 0.000 0.559 360 D N 0.717 121.347 120.400 0.384 0.000 2.133 360 D HA -0.164 4.477 4.640 0.003 0.000 0.195 360 D C 1.777 178.338 176.300 0.435 0.000 0.997 360 D CA 1.497 55.717 54.000 0.366 0.000 0.840 360 D CB -0.143 40.879 40.800 0.371 0.000 0.947 360 D HN 0.777 nan 8.370 nan 0.000 0.452 361 H N -2.386 116.814 119.070 0.216 0.000 2.526 361 H HA 0.268 4.825 4.556 0.003 0.000 0.274 361 H C -0.338 175.201 175.328 0.352 0.000 0.999 361 H CA -0.359 55.884 56.048 0.325 0.000 1.157 361 H CB 0.307 30.008 29.762 -0.103 0.000 1.407 361 H HN -0.188 nan 8.280 nan 0.000 0.568 362 D N 1.140 121.453 120.400 -0.145 0.000 2.446 362 D HA 0.080 4.722 4.640 0.003 0.000 0.251 362 D C 0.482 176.807 176.300 0.042 0.000 1.137 362 D CA -0.615 53.309 54.000 -0.127 0.000 0.890 362 D CB 1.165 41.815 40.800 -0.251 0.000 1.071 362 D HN 0.189 nan 8.370 nan 0.000 0.528 363 L N 3.203 124.477 121.223 0.085 0.000 2.362 363 L HA -0.054 4.288 4.340 0.003 0.000 0.219 363 L C 2.024 178.974 176.870 0.133 0.000 1.134 363 L CA 0.634 55.512 54.840 0.062 0.000 0.807 363 L CB -0.322 41.765 42.059 0.048 0.000 0.927 363 L HN 0.436 nan 8.230 nan 0.000 0.447 364 L N -1.445 119.858 121.223 0.134 0.000 2.179 364 L HA -0.058 4.283 4.340 0.003 0.000 0.208 364 L C 2.001 178.913 176.870 0.070 0.000 1.096 364 L CA 1.642 56.559 54.840 0.128 0.000 0.779 364 L CB -0.337 41.772 42.059 0.083 0.000 0.922 364 L HN 0.197 nan 8.230 nan 0.000 0.443 365 L N -0.919 120.308 121.223 0.007 0.000 2.537 365 L HA 0.098 4.440 4.340 0.003 0.000 0.224 365 L C 1.333 178.181 176.870 -0.037 0.000 1.065 365 L CA 0.195 54.983 54.840 -0.087 0.000 0.860 365 L CB -0.318 41.546 42.059 -0.326 0.000 1.086 365 L HN 0.337 nan 8.230 nan 0.000 0.482 366 N N 0.277 119.012 118.700 0.059 0.000 2.575 366 N HA -0.114 4.628 4.740 0.003 0.000 0.192 366 N C 0.085 175.676 175.510 0.135 0.000 1.200 366 N CA 0.261 53.381 53.050 0.117 0.000 0.897 366 N CB -0.195 38.391 38.487 0.163 0.000 0.990 366 N HN 0.179 nan 8.380 nan 0.000 0.449 372 L N 1.377 122.630 121.223 0.050 0.000 2.329 372 L HA 0.713 5.054 4.340 0.003 0.000 0.279 372 L C -2.078 174.829 176.870 0.061 0.000 1.014 372 L CA -2.064 52.809 54.840 0.055 0.000 0.814 372 L CB 1.772 43.849 42.059 0.031 0.000 1.257 372 L HN 0.313 nan 8.230 nan 0.000 0.424 373 P HA 0.225 nan 4.420 nan 0.000 0.269 373 P C -0.705 176.580 177.300 -0.025 0.000 1.215 373 P CA 0.007 63.139 63.100 0.053 0.000 0.780 373 P CB 0.475 32.227 31.700 0.086 0.000 0.898 374 I N 1.309 121.841 120.570 -0.065 0.000 2.342 374 I HA 0.603 4.775 4.170 0.003 0.000 0.291 374 I C 0.963 176.992 176.117 -0.146 0.000 1.010 374 I CA 0.728 61.980 61.300 -0.081 0.000 1.308 374 I CB 0.560 38.522 38.000 -0.064 0.000 1.400 374 I HN 0.547 nan 8.210 nan 0.000 0.488 375 G N 4.334 113.060 108.800 -0.123 0.000 2.353 375 G HA2 0.034 3.995 3.960 0.003 0.000 0.308 375 G HA3 0.034 3.995 3.960 0.003 0.000 0.308 375 G C -1.381 173.450 174.900 -0.116 0.000 1.418 375 G CA -1.032 43.974 45.100 -0.157 0.000 0.966 375 G HN 0.527 nan 8.290 nan 0.000 0.638 376 E N 0.941 121.068 120.200 -0.122 0.000 2.238 376 E HA 0.197 4.549 4.350 0.003 0.000 0.264 376 E C 0.489 177.057 176.600 -0.054 0.000 1.136 376 E CA 0.053 56.406 56.400 -0.078 0.000 0.929 376 E CB 0.492 30.142 29.700 -0.084 0.000 1.010 376 E HN 0.333 nan 8.360 nan 0.000 0.440 377 R N 3.791 124.279 120.500 -0.019 0.000 2.404 377 R HA 0.175 4.517 4.340 0.003 0.000 0.315 377 R C 0.328 176.663 176.300 0.057 0.000 1.032 377 R CA 0.272 56.382 56.100 0.016 0.000 0.992 377 R CB -0.208 30.105 30.300 0.021 0.000 0.959 377 R HN 0.545 nan 8.270 nan 0.000 0.428 378 I N -0.587 120.039 120.570 0.094 0.000 3.074 378 I HA 0.552 4.723 4.170 0.003 0.000 0.310 378 I C -0.718 175.511 176.117 0.187 0.000 1.153 378 I CA -1.354 60.046 61.300 0.167 0.000 0.993 378 I CB 2.140 40.306 38.000 0.276 0.000 1.237 378 I HN 0.357 nan 8.210 nan 0.000 0.443 379 I N 3.610 124.308 120.570 0.213 0.000 2.404 379 I HA 0.439 4.611 4.170 0.003 0.000 0.293 379 I C -0.798 175.498 176.117 0.298 0.000 0.992 379 I CA -0.958 60.473 61.300 0.217 0.000 1.149 379 I CB 2.044 40.131 38.000 0.145 0.000 1.315 379 I HN 0.300 nan 8.210 nan 0.000 0.446 380 V N 6.268 126.396 119.914 0.356 0.000 2.350 380 V HA 0.758 4.879 4.120 0.003 0.000 0.285 380 V C 0.064 176.404 176.094 0.411 0.000 1.014 380 V CA -0.283 62.279 62.300 0.437 0.000 0.831 380 V CB 1.136 33.264 31.823 0.508 0.000 1.000 380 V HN 0.843 nan 8.190 nan 0.000 0.433 381 A N 3.627 126.563 122.820 0.193 0.000 2.485 381 A HA 1.095 5.417 4.320 0.003 0.000 0.292 381 A C 0.062 177.462 177.584 -0.308 0.000 1.147 381 A CA -0.115 51.818 52.037 -0.173 0.000 0.750 381 A CB 2.222 21.175 19.000 -0.079 0.000 1.331 381 A HN 1.480 nan 8.150 nan 0.000 0.419 382 G N -0.559 107.848 108.800 -0.656 0.000 2.323 382 G HA2 0.504 4.466 3.960 0.003 0.000 0.291 382 G HA3 0.504 4.466 3.960 0.003 0.000 0.291 382 G C -1.592 173.165 174.900 -0.237 0.000 1.278 382 G CA -0.720 44.204 45.100 -0.293 0.000 0.860 382 G HN 0.750 nan 8.290 nan 0.000 0.504 383 R N -0.966 119.461 120.500 -0.122 0.000 2.750 383 R HA 0.675 5.017 4.340 0.003 0.000 0.281 383 R C -1.307 174.949 176.300 -0.074 0.000 0.972 383 R CA -0.643 55.296 56.100 -0.267 0.000 0.912 383 R CB 2.354 32.294 30.300 -0.601 0.000 1.187 383 R HN 0.407 nan 8.270 nan 0.000 0.464 384 V N 4.943 124.825 119.914 -0.055 0.000 2.334 384 V HA 0.376 4.498 4.120 0.003 0.000 0.281 384 V C -0.042 176.018 176.094 -0.057 0.000 1.016 384 V CA -0.630 61.658 62.300 -0.020 0.000 0.832 384 V CB 1.114 32.966 31.823 0.049 0.000 0.999 384 V HN 0.572 nan 8.190 nan 0.000 0.439 385 V N 1.363 121.242 119.914 -0.058 0.000 3.126 385 V HA 0.858 4.980 4.120 0.003 0.000 0.314 385 V C -0.559 175.530 176.094 -0.007 0.000 1.138 385 V CA -0.785 61.492 62.300 -0.038 0.000 1.034 385 V CB 2.296 34.085 31.823 -0.058 0.000 1.075 385 V HN 0.749 nan 8.190 nan 0.000 0.442 386 D N 0.690 121.103 120.400 0.023 0.000 2.478 386 D HA 0.268 4.909 4.640 0.003 0.000 0.263 386 D C 0.755 177.046 176.300 -0.014 0.000 1.153 386 D CA -0.353 53.673 54.000 0.044 0.000 1.038 386 D CB 1.166 42.036 40.800 0.117 0.000 1.120 386 D HN 0.644 nan 8.370 nan 0.000 0.564 387 Q N -1.152 118.596 119.800 -0.086 0.000 2.291 387 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 387 Q C 0.991 176.835 176.000 -0.259 0.000 0.976 387 Q CA 1.173 56.845 55.803 -0.219 0.000 0.875 387 Q CB -0.358 28.188 28.738 -0.319 0.000 0.927 387 Q HN 0.528 nan 8.270 nan 0.000 0.450 388 Y N -0.639 119.644 120.300 -0.029 0.000 2.529 388 Y HA 0.164 4.715 4.550 0.003 0.000 0.290 388 Y C 1.656 177.536 175.900 -0.032 0.000 1.177 388 Y CA 0.536 58.617 58.100 -0.033 0.000 1.305 388 Y CB 0.374 38.813 38.460 -0.036 0.000 1.047 388 Y HN 0.212 nan 8.280 nan 0.000 0.522 389 G N 0.150 108.989 108.800 0.066 0.000 2.175 389 G HA2 -0.304 3.657 3.960 0.003 0.000 0.244 389 G HA3 -0.304 3.657 3.960 0.003 0.000 0.244 389 G C 0.382 175.299 174.900 0.029 0.000 0.982 389 G CA -0.007 45.109 45.100 0.027 0.000 0.641 389 G HN 0.307 nan 8.290 nan 0.000 0.527 390 K N 1.449 121.885 120.400 0.059 0.000 2.322 390 K HA 0.413 4.735 4.320 0.003 0.000 0.283 390 K C -2.331 174.279 176.600 0.016 0.000 1.042 390 K CA -1.621 54.690 56.287 0.039 0.000 0.958 390 K CB 0.830 33.367 32.500 0.061 0.000 0.984 390 K HN 0.059 nan 8.250 nan 0.000 0.473 391 P HA 0.002 nan 4.420 nan 0.000 0.271 391 P C -1.094 176.208 177.300 0.002 0.000 1.216 391 P CA -0.384 62.698 63.100 -0.030 0.000 0.776 391 P CB 0.739 32.413 31.700 -0.043 0.000 0.881 392 V N 4.962 124.879 119.914 0.005 0.000 2.259 392 V HA 0.285 4.407 4.120 0.003 0.000 0.267 392 V C -1.866 174.251 176.094 0.040 0.000 1.051 392 V CA -1.795 60.528 62.300 0.039 0.000 0.830 392 V CB 0.703 32.561 31.823 0.058 0.000 1.080 392 V HN 0.562 nan 8.190 nan 0.000 0.467 393 P HA 0.283 nan 4.420 nan 0.000 0.279 393 P C -0.037 177.297 177.300 0.056 0.000 1.252 393 P CA -0.356 62.770 63.100 0.044 0.000 0.811 393 P CB 0.553 32.275 31.700 0.036 0.000 1.035 394 N N -2.497 116.237 118.700 0.056 0.000 2.696 394 N HA -0.160 4.581 4.740 0.003 0.000 0.249 394 N C -0.117 175.457 175.510 0.107 0.000 1.090 394 N CA 0.731 53.820 53.050 0.065 0.000 0.716 394 N CB -1.553 36.963 38.487 0.047 0.000 1.020 394 N HN 0.459 nan 8.380 nan 0.000 0.548 395 T N 0.266 114.888 114.554 0.113 0.000 2.928 395 T HA 0.502 4.853 4.350 0.003 0.000 0.284 395 T C -0.226 174.579 174.700 0.174 0.000 1.008 395 T CA -0.713 61.482 62.100 0.158 0.000 1.057 395 T CB 0.968 69.912 68.868 0.127 0.000 1.018 395 T HN 0.219 nan 8.240 nan 0.000 0.493 396 L N 5.361 126.723 121.223 0.233 0.000 2.281 396 L HA 0.557 4.899 4.340 0.003 0.000 0.285 396 L C -1.061 175.881 176.870 0.120 0.000 1.074 396 L CA 0.021 54.958 54.840 0.162 0.000 0.817 396 L CB 0.526 42.599 42.059 0.022 0.000 1.168 396 L HN 0.351 nan 8.230 nan 0.000 0.434 397 V N 4.947 124.938 119.914 0.128 0.000 2.444 397 V HA 0.529 4.651 4.120 0.003 0.000 0.294 397 V C -0.459 175.782 176.094 0.246 0.000 1.022 397 V CA -0.671 61.729 62.300 0.168 0.000 0.850 397 V CB 1.385 33.279 31.823 0.119 0.000 0.992 397 V HN 0.786 nan 8.190 nan 0.000 0.426 398 E N 5.201 125.496 120.200 0.158 0.000 2.248 398 E HA 0.811 5.163 4.350 0.003 0.000 0.267 398 E C -0.813 175.737 176.600 -0.083 0.000 0.877 398 E CA -0.851 55.613 56.400 0.106 0.000 0.759 398 E CB 2.546 32.332 29.700 0.143 0.000 1.182 398 E HN 0.760 nan 8.360 nan 0.000 0.418 399 M N 0.432 119.855 119.600 -0.295 0.000 2.550 399 M HA 0.798 5.280 4.480 0.003 0.000 0.292 399 M C -1.819 174.401 176.300 -0.133 0.000 1.221 399 M CA -0.633 54.271 55.300 -0.660 0.000 0.873 399 M CB 1.403 33.058 32.600 -1.574 0.000 1.727 399 M HN 0.612 nan 8.290 nan 0.000 0.459 400 W N 0.669 121.787 121.300 -0.304 0.000 3.137 400 W HA 0.845 5.507 4.660 0.004 0.000 0.324 400 W C -1.872 174.643 176.519 -0.006 0.000 1.253 400 W CA -0.441 56.824 57.345 -0.135 0.000 1.183 400 W CB 0.864 30.279 29.460 -0.076 0.000 1.424 400 W HN 1.194 nan 8.180 nan 0.000 0.566 401 Q N 1.394 121.291 119.800 0.162 0.000 2.804 401 Q HA 0.735 5.076 4.340 0.003 0.000 0.302 401 Q C -1.452 174.470 176.000 -0.131 0.000 0.885 401 Q CA -1.119 54.687 55.803 0.004 0.000 0.759 401 Q CB 1.271 29.936 28.738 -0.122 0.000 1.465 401 Q HN 1.016 nan 8.270 nan 0.000 0.432 402 A N 1.012 123.429 122.820 -0.672 0.000 2.240 402 A HA 0.611 4.933 4.320 0.003 0.000 0.292 402 A C -0.178 177.249 177.584 -0.261 0.000 1.121 402 A CA 0.027 51.580 52.037 -0.808 0.000 0.851 402 A CB 0.031 18.398 19.000 -1.055 0.000 1.167 402 A HN 0.834 nan 8.150 nan 0.000 0.503 403 N N -0.880 117.697 118.700 -0.204 0.000 2.431 403 N HA 0.402 5.144 4.740 0.003 0.000 0.289 403 N C 0.923 176.239 175.510 -0.324 0.000 1.277 403 N CA 0.236 53.081 53.050 -0.342 0.000 0.972 403 N CB -0.039 38.316 38.487 -0.220 0.000 1.143 403 N HN 0.614 nan 8.380 nan 0.000 0.578 404 A N -1.267 121.330 122.820 -0.371 0.000 2.024 404 A HA 0.013 4.334 4.320 0.003 0.000 0.220 404 A C 1.844 179.350 177.584 -0.131 0.000 1.164 404 A CA 1.795 53.678 52.037 -0.256 0.000 0.643 404 A CB -1.553 17.298 19.000 -0.249 0.000 0.806 404 A HN 0.818 nan 8.150 nan 0.000 0.451 405 G N -2.240 106.515 108.800 -0.075 0.000 2.985 405 G HA2 0.374 4.336 3.960 0.003 0.000 0.209 405 G HA3 0.374 4.336 3.960 0.003 0.000 0.209 405 G C 1.084 176.088 174.900 0.173 0.000 1.165 405 G CA 0.480 45.599 45.100 0.032 0.000 0.776 405 G HN 1.637 nan 8.290 nan 0.000 0.541 406 G N -0.472 108.384 108.800 0.093 0.000 2.137 406 G HA2 -0.239 3.723 3.960 0.003 0.000 0.237 406 G HA3 -0.239 3.723 3.960 0.003 0.000 0.237 406 G C 0.243 175.351 174.900 0.347 0.000 1.002 406 G CA 0.227 45.443 45.100 0.193 0.000 0.702 406 G HN 0.703 nan 8.290 nan 0.000 0.515 407 R N -0.266 120.348 120.500 0.190 0.000 2.346 407 R HA 0.692 5.033 4.340 0.003 0.000 0.311 407 R C -0.606 175.731 176.300 0.060 0.000 0.983 407 R CA -0.902 55.352 56.100 0.256 0.000 0.880 407 R CB 0.329 30.730 30.300 0.169 0.000 1.100 407 R HN 0.148 nan 8.270 nan 0.000 0.453 408 Y N 2.333 122.754 120.300 0.201 0.000 2.334 408 Y HA 0.380 4.931 4.550 0.002 0.000 0.328 408 Y C 0.722 176.701 175.900 0.131 0.000 1.130 408 Y CA -0.490 57.686 58.100 0.128 0.000 1.163 408 Y CB 1.526 40.028 38.460 0.071 0.000 1.207 408 Y HN 0.416 nan 8.280 nan 0.000 0.471 409 R N 3.691 124.338 120.500 0.246 0.000 3.657 409 R HA 0.129 4.470 4.340 0.003 0.000 0.220 409 R C -1.281 175.108 176.300 0.148 0.000 1.548 409 R CA 0.065 56.238 56.100 0.122 0.000 1.465 409 R CB -0.509 29.768 30.300 -0.039 0.000 1.330 409 R HN 0.651 nan 8.270 nan 0.000 0.707 410 H N 1.524 120.654 119.070 0.101 0.000 2.947 410 H HA 0.134 4.691 4.556 0.003 0.000 0.354 410 H C 0.039 175.403 175.328 0.060 0.000 1.085 410 H CA -0.566 55.514 56.048 0.055 0.000 1.253 410 H CB 1.442 31.217 29.762 0.022 0.000 1.757 410 H HN 0.254 nan 8.280 nan 0.000 0.523 411 K N 2.402 122.796 120.400 -0.009 0.000 2.071 411 K HA -0.252 4.070 4.320 0.003 0.000 0.217 411 K C 0.926 177.667 176.600 0.235 0.000 1.054 411 K CA 2.411 58.751 56.287 0.088 0.000 0.937 411 K CB -0.019 32.479 32.500 -0.004 0.000 0.719 411 K HN 0.596 nan 8.250 nan 0.000 0.454 412 N N 0.741 119.713 118.700 0.454 0.000 2.515 412 N HA -0.070 4.672 4.740 0.003 0.000 0.191 412 N C -0.296 175.320 175.510 0.177 0.000 1.182 412 N CA -0.201 52.987 53.050 0.230 0.000 0.879 412 N CB 0.141 38.699 38.487 0.118 0.000 0.984 412 N HN 0.123 nan 8.380 nan 0.000 0.453 413 D N 0.869 121.412 120.400 0.238 0.000 2.411 413 D HA 0.125 4.767 4.640 0.003 0.000 0.225 413 D C 0.465 176.914 176.300 0.247 0.000 1.156 413 D CA -0.363 53.801 54.000 0.274 0.000 0.874 413 D CB 0.500 41.518 40.800 0.363 0.000 1.034 413 D HN -0.105 nan 8.370 nan 0.000 0.502 414 R N 2.951 123.585 120.500 0.224 0.000 2.359 414 R HA 0.019 4.360 4.340 0.003 0.000 0.231 414 R C -0.033 176.384 176.300 0.195 0.000 0.913 414 R CA -0.425 55.776 56.100 0.168 0.000 1.075 414 R CB -0.783 29.587 30.300 0.118 0.000 1.087 414 R HN 0.463 nan 8.270 nan 0.000 0.515 415 Y N 2.708 123.065 120.300 0.096 0.000 2.610 415 Y HA -0.103 4.449 4.550 0.003 0.000 0.332 415 Y C 1.685 177.616 175.900 0.052 0.000 1.201 415 Y CA -0.499 57.623 58.100 0.035 0.000 1.465 415 Y CB 0.739 39.209 38.460 0.017 0.000 1.283 415 Y HN 0.034 nan 8.280 nan 0.000 0.563 416 L N 4.109 125.123 121.223 -0.350 0.000 2.549 416 L HA 0.204 4.546 4.340 0.003 0.000 0.229 416 L C 0.573 177.163 176.870 -0.467 0.000 1.158 416 L CA 0.857 55.495 54.840 -0.336 0.000 0.842 416 L CB -0.991 40.956 42.059 -0.186 0.000 0.952 416 L HN 0.656 nan 8.230 nan 0.000 0.452 417 A N 2.158 124.471 122.820 -0.845 0.000 2.401 417 A HA 0.543 4.864 4.320 0.003 0.000 0.259 417 A C -2.168 175.301 177.584 -0.191 0.000 1.103 417 A CA -1.228 50.535 52.037 -0.457 0.000 0.789 417 A CB -0.373 18.373 19.000 -0.424 0.000 1.035 417 A HN 0.256 nan 8.150 nan 0.000 0.491 418 P HA 0.268 nan 4.420 nan 0.000 0.274 418 P C -0.331 176.963 177.300 -0.009 0.000 1.246 418 P CA -0.213 62.861 63.100 -0.043 0.000 0.795 418 P CB 0.561 32.241 31.700 -0.034 0.000 1.006 419 L N 0.884 122.116 121.223 0.016 0.000 2.466 419 L HA 0.249 4.591 4.340 0.003 0.000 0.257 419 L C 0.931 177.816 176.870 0.026 0.000 1.189 419 L CA -0.008 54.850 54.840 0.031 0.000 0.813 419 L CB 0.181 42.268 42.059 0.046 0.000 1.118 419 L HN 0.354 nan 8.230 nan 0.000 0.471 420 D N 1.358 121.778 120.400 0.034 0.000 2.441 420 D HA 0.233 4.875 4.640 0.003 0.000 0.231 420 D C -1.826 174.531 176.300 0.095 0.000 1.073 420 D CA -2.018 52.012 54.000 0.050 0.000 0.850 420 D CB 1.846 42.661 40.800 0.025 0.000 1.062 420 D HN 0.091 nan 8.370 nan 0.000 0.524 421 P HA -0.138 nan 4.420 nan 0.000 0.218 421 P C 0.111 177.600 177.300 0.315 0.000 1.152 421 P CA 1.300 64.513 63.100 0.188 0.000 0.857 421 P CB 0.221 31.995 31.700 0.124 0.000 0.787 422 N N -2.592 116.263 118.700 0.257 0.000 2.276 422 N HA 0.158 4.899 4.740 0.003 0.000 0.212 422 N C -0.490 175.238 175.510 0.364 0.000 1.127 422 N CA -0.204 53.044 53.050 0.330 0.000 0.834 422 N CB -0.093 38.511 38.487 0.195 0.000 1.014 422 N HN 0.076 nan 8.380 nan 0.000 0.491 423 F N -0.705 119.215 119.950 -0.050 0.000 2.547 423 F HA 0.582 5.110 4.527 0.003 0.000 0.316 423 F C 0.923 176.206 175.800 -0.861 0.000 1.121 423 F CA -0.957 56.881 58.000 -0.270 0.000 0.911 423 F CB 1.530 40.427 39.000 -0.171 0.000 1.179 423 F HN -0.084 nan 8.300 nan 0.000 0.443 424 G N 1.648 109.639 108.800 -1.349 0.000 2.662 424 G HA2 0.379 4.341 3.960 0.003 0.000 0.207 424 G HA3 0.379 4.341 3.960 0.003 0.000 0.207 424 G C 0.906 175.326 174.900 -0.800 0.000 1.154 424 G CA 0.261 44.650 45.100 -1.184 0.000 0.837 424 G HN 1.704 nan 8.290 nan 0.000 0.580 425 G N -1.227 106.952 108.800 -1.035 0.000 2.131 425 G HA2 -0.030 3.932 3.960 0.003 0.000 0.201 425 G HA3 -0.030 3.932 3.960 0.003 0.000 0.201 425 G C -0.246 174.535 174.900 -0.197 0.000 1.000 425 G CA 0.014 44.755 45.100 -0.598 0.000 0.680 425 G HN 1.051 nan 8.290 nan 0.000 0.514 426 V N -0.451 119.352 119.914 -0.186 0.000 2.656 426 V HA 0.959 5.081 4.120 0.003 0.000 0.307 426 V C 0.562 176.629 176.094 -0.044 0.000 1.051 426 V CA -0.061 62.210 62.300 -0.048 0.000 0.893 426 V CB 1.918 33.730 31.823 -0.019 0.000 0.999 426 V HN 1.179 nan 8.190 nan 0.000 0.426 427 G N 3.430 112.198 108.800 -0.054 0.000 2.696 427 G HA2 0.852 4.813 3.960 0.003 0.000 0.295 427 G HA3 0.852 4.813 3.960 0.003 0.000 0.295 427 G C -1.329 173.680 174.900 0.183 0.000 1.398 427 G CA -0.930 44.209 45.100 0.065 0.000 0.920 427 G HN 0.932 nan 8.290 nan 0.000 0.492 428 R N -1.402 119.430 120.500 0.553 0.000 2.629 428 R HA 0.808 5.149 4.340 0.003 0.000 0.266 428 R C -0.785 175.712 176.300 0.329 0.000 1.051 428 R CA -0.816 55.583 56.100 0.498 0.000 0.895 428 R CB 1.208 31.730 30.300 0.371 0.000 1.246 428 R HN 1.441 nan 8.270 nan 0.000 0.459 429 C N 0.113 119.454 119.300 0.069 0.000 3.275 429 C HA 0.702 5.164 4.460 0.003 0.000 0.340 429 C C -1.636 173.145 174.990 -0.349 0.000 1.366 429 C CA -1.074 57.686 59.018 -0.430 0.000 1.227 429 C CB 1.008 28.448 27.740 -0.501 0.000 1.512 429 C HN 0.903 nan 8.230 nan 0.000 0.461 430 L N 2.672 123.611 121.223 -0.474 0.000 2.309 430 L HA 0.719 5.061 4.340 0.003 0.000 0.282 430 L C 1.129 177.950 176.870 -0.081 0.000 1.036 430 L CA 0.701 55.431 54.840 -0.182 0.000 0.806 430 L CB 1.929 43.874 42.059 -0.191 0.000 1.220 430 L HN 1.122 nan 8.230 nan 0.000 0.429 431 T N -0.372 114.198 114.554 0.028 0.000 2.856 431 T HA 0.321 4.672 4.350 0.003 0.000 0.306 431 T C 0.015 174.741 174.700 0.044 0.000 1.062 431 T CA -0.675 61.472 62.100 0.079 0.000 1.083 431 T CB 0.589 69.521 68.868 0.108 0.000 0.984 431 T HN 0.649 nan 8.240 nan 0.000 0.542 432 D N 0.760 121.200 120.400 0.066 0.000 2.478 432 D HA 0.227 4.868 4.640 0.003 0.000 0.274 432 D C 1.362 177.700 176.300 0.064 0.000 1.234 432 D CA -0.795 53.237 54.000 0.054 0.000 1.069 432 D CB -0.113 40.727 40.800 0.067 0.000 1.113 432 D HN 0.389 nan 8.370 nan 0.000 0.571 433 S N -1.167 114.569 115.700 0.060 0.000 2.419 433 S HA -0.146 4.326 4.470 0.003 0.000 0.235 433 S C 0.821 175.461 174.600 0.067 0.000 1.019 433 S CA 1.436 59.668 58.200 0.054 0.000 0.982 433 S CB -0.391 62.837 63.200 0.046 0.000 0.789 433 S HN 0.509 nan 8.310 nan 0.000 0.490 434 D N -0.596 119.872 120.400 0.113 0.000 2.349 434 D HA 0.311 4.952 4.640 0.003 0.000 0.214 434 D C 1.225 177.515 176.300 -0.016 0.000 1.063 434 D CA 0.598 54.677 54.000 0.132 0.000 0.847 434 D CB 0.280 41.286 40.800 0.343 0.000 0.933 434 D HN 0.381 nan 8.370 nan 0.000 0.513 435 G N -0.073 108.723 108.800 -0.007 0.000 2.143 435 G HA2 -0.298 3.664 3.960 0.003 0.000 0.249 435 G HA3 -0.298 3.664 3.960 0.003 0.000 0.249 435 G C -0.227 174.591 174.900 -0.136 0.000 0.981 435 G CA -0.313 44.741 45.100 -0.077 0.000 0.665 435 G HN 0.289 nan 8.290 nan 0.000 0.528 436 Y N -0.008 120.320 120.300 0.047 0.000 2.301 436 Y HA 0.614 5.166 4.550 0.002 0.000 0.325 436 Y C 0.614 176.548 175.900 0.057 0.000 1.203 436 Y CA -0.213 57.892 58.100 0.008 0.000 1.255 436 Y CB 0.852 39.280 38.460 -0.053 0.000 1.232 436 Y HN 0.459 nan 8.280 nan 0.000 0.501 437 Y N -1.045 119.349 120.300 0.156 0.000 2.615 437 Y HA 0.826 5.377 4.550 0.002 0.000 0.341 437 Y C -1.102 174.825 175.900 0.045 0.000 1.089 437 Y CA -1.499 56.616 58.100 0.025 0.000 1.049 437 Y CB 1.737 40.214 38.460 0.029 0.000 1.296 437 Y HN 0.493 nan 8.280 nan 0.000 0.470 438 S N 1.257 116.953 115.700 -0.007 0.000 2.542 438 S HA 0.772 5.243 4.470 0.003 0.000 0.276 438 S C -1.996 172.566 174.600 -0.063 0.000 1.148 438 S CA -0.685 57.517 58.200 0.003 0.000 0.886 438 S CB 1.051 64.251 63.200 -0.001 0.000 1.109 438 S HN 0.649 nan 8.310 nan 0.000 0.458 439 F N 1.051 121.197 119.950 0.326 0.000 2.611 439 F HA 0.746 5.274 4.527 0.002 0.000 0.324 439 F C 0.372 176.270 175.800 0.163 0.000 1.061 439 F CA -0.766 57.383 58.000 0.247 0.000 0.954 439 F CB 2.093 41.232 39.000 0.232 0.000 1.301 439 F HN 0.755 nan 8.300 nan 0.000 0.482 440 R N 1.215 121.901 120.500 0.312 0.000 2.532 440 R HA 0.668 5.009 4.340 0.003 0.000 0.297 440 R C -1.229 175.187 176.300 0.194 0.000 0.984 440 R CA -0.008 56.208 56.100 0.193 0.000 0.884 440 R CB 1.998 32.358 30.300 0.099 0.000 1.182 440 R HN 0.886 nan 8.270 nan 0.000 0.442 441 T N 2.841 117.508 114.554 0.189 0.000 2.630 441 T HA 0.511 4.863 4.350 0.003 0.000 0.300 441 T C -1.403 173.367 174.700 0.117 0.000 1.261 441 T CA -0.518 61.706 62.100 0.206 0.000 1.060 441 T CB 0.678 69.670 68.868 0.207 0.000 1.670 441 T HN 0.511 nan 8.240 nan 0.000 0.473 442 I N -0.014 120.575 120.570 0.032 0.000 2.693 442 I HA 0.714 4.885 4.170 0.003 0.000 0.303 442 I C -0.286 175.717 176.117 -0.190 0.000 1.025 442 I CA -1.037 60.178 61.300 -0.142 0.000 1.086 442 I CB 1.268 39.076 38.000 -0.319 0.000 1.268 442 I HN 0.542 nan 8.210 nan 0.000 0.440 443 K N 5.233 125.491 120.400 -0.238 0.000 2.383 443 K HA 0.376 4.697 4.320 0.003 0.000 0.286 443 K C -2.286 174.088 176.600 -0.377 0.000 1.051 443 K CA -1.493 54.559 56.287 -0.392 0.000 0.974 443 K CB 0.476 32.674 32.500 -0.504 0.000 0.968 443 K HN 0.522 nan 8.250 nan 0.000 0.475 444 P HA 0.097 nan 4.420 nan 0.000 0.274 444 P C -0.297 176.853 177.300 -0.250 0.000 1.237 444 P CA -0.401 62.517 63.100 -0.303 0.000 0.793 444 P CB 0.985 32.508 31.700 -0.294 0.000 0.977 445 G N 1.118 109.822 108.800 -0.161 0.000 2.462 445 G HA2 0.549 4.511 3.960 0.003 0.000 0.319 445 G HA3 0.549 4.511 3.960 0.003 0.000 0.319 445 G C -2.682 172.258 174.900 0.068 0.000 1.171 445 G CA -1.607 43.466 45.100 -0.045 0.000 0.920 445 G HN 0.305 nan 8.290 nan 0.000 0.499 446 P HA 0.201 nan 4.420 nan 0.000 0.271 446 P C -1.379 176.189 177.300 0.447 0.000 1.233 446 P CA -0.070 63.209 63.100 0.298 0.000 0.789 446 P CB 0.465 32.314 31.700 0.249 0.000 0.951 447 Y N 1.473 121.963 120.300 0.318 0.000 2.396 447 Y HA 0.434 4.985 4.550 0.002 0.000 0.332 447 Y C -2.786 173.063 175.900 -0.085 0.000 1.034 447 Y CA -2.611 55.525 58.100 0.058 0.000 1.057 447 Y CB 2.011 40.549 38.460 0.130 0.000 1.220 447 Y HN 0.259 nan 8.280 nan 0.000 0.440 448 P HA 0.215 nan 4.420 nan 0.000 0.278 448 P C -1.322 175.555 177.300 -0.704 0.000 1.238 448 P CA 0.181 62.477 63.100 -1.339 0.000 0.794 448 P CB 0.868 31.406 31.700 -1.937 0.000 0.955 449 W N 1.796 122.733 121.300 -0.604 0.000 3.296 449 W HA 0.392 5.053 4.660 0.002 0.000 0.314 449 W C -1.040 175.362 176.519 -0.194 0.000 1.238 449 W CA -1.186 55.994 57.345 -0.275 0.000 1.193 449 W CB 0.508 29.977 29.460 0.016 0.000 1.383 449 W HN 0.231 nan 8.180 nan 0.000 0.545 450 R N 2.866 123.290 120.500 -0.126 0.000 2.609 450 R HA 0.123 4.464 4.340 0.003 0.000 0.271 450 R C -0.257 175.855 176.300 -0.314 0.000 1.403 450 R CA 0.259 56.228 56.100 -0.218 0.000 1.138 450 R CB 0.077 30.328 30.300 -0.083 0.000 1.142 450 R HN 0.575 nan 8.270 nan 0.000 0.559 451 N N 1.163 119.497 118.700 -0.611 0.000 2.961 451 N HA 0.147 4.889 4.740 0.003 0.000 0.155 451 N C 0.449 175.719 175.510 -0.400 0.000 1.557 451 N CA 0.253 52.920 53.050 -0.639 0.000 1.162 451 N CB 0.278 37.952 38.487 -1.355 0.000 1.038 451 N HN 0.368 nan 8.380 nan 0.000 0.489 452 G N -0.382 108.166 108.800 -0.421 0.000 2.588 452 G HA2 0.327 4.288 3.960 0.003 0.000 0.281 452 G HA3 0.327 4.288 3.960 0.003 0.000 0.281 452 G C -1.836 172.920 174.900 -0.240 0.000 1.236 452 G CA -0.725 44.232 45.100 -0.239 0.000 0.969 452 G HN 0.378 nan 8.290 nan 0.000 0.504 453 P HA 0.013 nan 4.420 nan 0.000 0.229 453 P C 0.420 177.649 177.300 -0.118 0.000 1.160 453 P CA 0.885 63.910 63.100 -0.125 0.000 0.777 453 P CB 0.400 32.055 31.700 -0.075 0.000 0.814 454 N N -0.001 118.637 118.700 -0.102 0.000 2.646 454 N HA 0.086 4.828 4.740 0.003 0.000 0.296 454 N C -1.369 174.152 175.510 0.017 0.000 1.886 454 N CA -0.207 52.835 53.050 -0.013 0.000 0.855 454 N CB -0.096 38.453 38.487 0.104 0.000 1.336 454 N HN -0.277 nan 8.380 nan 0.000 0.496 455 D N 0.183 120.454 120.400 -0.215 0.000 2.175 455 D HA 0.380 5.021 4.640 0.003 0.000 0.248 455 D C -0.634 175.567 176.300 -0.164 0.000 1.047 455 D CA 0.244 54.145 54.000 -0.167 0.000 0.883 455 D CB 0.778 41.263 40.800 -0.524 0.000 1.180 455 D HN 0.212 nan 8.370 nan 0.000 0.438 456 W N 1.572 122.993 121.300 0.201 0.000 2.900 456 W HA 0.300 4.961 4.660 0.003 0.000 0.336 456 W C 0.102 176.828 176.519 0.345 0.000 1.064 456 W CA -0.894 56.628 57.345 0.295 0.000 1.237 456 W CB 1.065 30.596 29.460 0.117 0.000 1.391 456 W HN -0.114 nan 8.180 nan 0.000 0.468 457 R N 2.846 123.645 120.500 0.498 0.000 2.491 457 R HA 0.258 4.600 4.340 0.003 0.000 0.283 457 R C -2.147 174.320 176.300 0.278 0.000 1.072 457 R CA -2.216 53.995 56.100 0.186 0.000 1.048 457 R CB -0.312 29.985 30.300 -0.004 0.000 0.983 457 R HN 0.112 nan 8.270 nan 0.000 0.450 458 P HA 0.004 nan 4.420 nan 0.000 0.271 458 P C -0.640 176.872 177.300 0.352 0.000 1.233 458 P CA -0.159 63.053 63.100 0.187 0.000 0.789 458 P CB 0.437 32.174 31.700 0.062 0.000 0.951 459 A N 2.100 125.082 122.820 0.270 0.000 2.511 459 A HA 0.368 4.689 4.320 0.003 0.000 0.242 459 A C 0.274 178.107 177.584 0.416 0.000 1.069 459 A CA 0.502 52.664 52.037 0.210 0.000 0.763 459 A CB -0.672 18.315 19.000 -0.022 0.000 1.001 459 A HN 0.796 nan 8.150 nan 0.000 0.498 460 H N -0.178 118.964 119.070 0.121 0.000 3.064 460 H HA 0.581 5.138 4.556 0.003 0.000 0.352 460 H C -1.961 173.240 175.328 -0.212 0.000 1.260 460 H CA -1.200 54.800 56.048 -0.081 0.000 1.160 460 H CB 0.788 30.403 29.762 -0.244 0.000 1.879 460 H HN 0.459 nan 8.280 nan 0.000 0.544 461 I N 2.742 123.106 120.570 -0.344 0.000 2.406 461 I HA 0.174 4.345 4.170 0.003 0.000 0.290 461 I C -0.071 175.751 176.117 -0.492 0.000 0.999 461 I CA -0.672 60.400 61.300 -0.381 0.000 1.124 461 I CB 1.557 39.434 38.000 -0.206 0.000 1.289 461 I HN 0.459 nan 8.210 nan 0.000 0.441 462 H N 6.054 124.714 119.070 -0.683 0.000 2.646 462 H HA 0.340 4.898 4.556 0.003 0.000 0.325 462 H C -1.036 173.645 175.328 -1.078 0.000 1.075 462 H CA 0.393 55.830 56.048 -1.018 0.000 1.421 462 H CB 1.162 29.803 29.762 -1.868 0.000 1.461 462 H HN 0.301 nan 8.280 nan 0.000 0.525 463 F N 0.043 119.620 119.950 -0.622 0.000 2.577 463 F HA 0.498 5.027 4.527 0.004 0.000 0.318 463 F C 0.574 176.327 175.800 -0.078 0.000 1.065 463 F CA -0.616 57.190 58.000 -0.324 0.000 0.929 463 F CB 2.470 41.378 39.000 -0.153 0.000 1.237 463 F HN 0.543 nan 8.300 nan 0.000 0.468 464 G N 2.248 111.218 108.800 0.283 0.000 2.687 464 G HA2 0.682 4.644 3.960 0.003 0.000 0.301 464 G HA3 0.682 4.644 3.960 0.003 0.000 0.301 464 G C -2.023 173.009 174.900 0.219 0.000 1.416 464 G CA -0.510 44.760 45.100 0.284 0.000 1.005 464 G HN 0.388 nan 8.290 nan 0.000 0.509 465 I N 1.661 122.335 120.570 0.174 0.000 2.478 465 I HA 0.280 4.452 4.170 0.003 0.000 0.287 465 I C 1.217 177.406 176.117 0.121 0.000 1.042 465 I CA -0.673 60.710 61.300 0.138 0.000 1.067 465 I CB 2.093 40.161 38.000 0.114 0.000 1.233 465 I HN 0.552 nan 8.210 nan 0.000 0.431 466 S N 4.091 119.874 115.700 0.138 0.000 2.335 466 S HA 0.382 4.854 4.470 0.003 0.000 0.217 466 S C 1.161 175.830 174.600 0.115 0.000 1.032 466 S CA 0.509 58.808 58.200 0.165 0.000 0.985 466 S CB -0.748 62.639 63.200 0.311 0.000 0.896 466 S HN 1.517 nan 8.310 nan 0.000 0.445 467 G N 1.701 110.571 108.800 0.118 0.000 2.782 467 G HA2 -0.113 3.849 3.960 0.003 0.000 0.228 467 G HA3 -0.113 3.849 3.960 0.003 0.000 0.228 467 G C -2.121 172.828 174.900 0.082 0.000 1.372 467 G CA -0.308 44.843 45.100 0.084 0.000 0.862 467 G HN 0.361 nan 8.290 nan 0.000 0.547 468 P HA 0.116 nan 4.420 nan 0.000 0.226 468 P C 0.906 178.239 177.300 0.056 0.000 1.153 468 P CA 1.987 65.158 63.100 0.118 0.000 0.777 468 P CB 0.065 31.910 31.700 0.242 0.000 0.794 469 S N -1.676 113.982 115.700 -0.071 0.000 2.643 469 S HA 0.343 4.814 4.470 0.003 0.000 0.270 469 S C 0.848 175.354 174.600 -0.157 0.000 1.166 469 S CA -0.689 57.433 58.200 -0.130 0.000 0.815 469 S CB 0.211 63.281 63.200 -0.217 0.000 1.139 469 S HN -0.008 nan 8.310 nan 0.000 0.472 470 I N -1.108 119.394 120.570 -0.114 0.000 2.614 470 I HA 0.227 4.399 4.170 0.003 0.000 0.258 470 I C 2.094 178.130 176.117 -0.134 0.000 1.189 470 I CA 1.155 62.407 61.300 -0.080 0.000 1.462 470 I CB -0.620 37.357 38.000 -0.037 0.000 1.092 470 I HN 0.669 nan 8.210 nan 0.000 0.442 471 A N 1.874 124.543 122.820 -0.251 0.000 2.015 471 A HA -0.136 4.186 4.320 0.003 0.000 0.219 471 A C 2.439 179.847 177.584 -0.292 0.000 1.163 471 A CA 2.109 53.975 52.037 -0.285 0.000 0.646 471 A CB -1.128 17.625 19.000 -0.412 0.000 0.806 471 A HN 0.657 nan 8.150 nan 0.000 0.448 472 T N -2.900 111.443 114.554 -0.351 0.000 3.035 472 T HA 0.091 4.442 4.350 0.003 0.000 0.259 472 T C 0.981 175.643 174.700 -0.063 0.000 1.078 472 T CA 0.560 62.539 62.100 -0.202 0.000 1.132 472 T CB -0.301 68.450 68.868 -0.196 0.000 0.900 472 T HN 0.207 nan 8.240 nan 0.000 0.480 473 K N 1.887 122.261 120.400 -0.044 0.000 2.511 473 K HA 0.214 4.536 4.320 0.003 0.000 0.277 473 K C -0.791 175.830 176.600 0.035 0.000 1.025 473 K CA -0.422 55.877 56.287 0.021 0.000 1.112 473 K CB -0.434 32.085 32.500 0.031 0.000 0.859 473 K HN 0.451 nan 8.250 nan 0.000 0.485 474 L N 5.322 126.589 121.223 0.073 0.000 2.434 474 L HA 0.613 4.955 4.340 0.003 0.000 0.260 474 L C -1.386 175.561 176.870 0.129 0.000 0.983 474 L CA -0.565 54.331 54.840 0.094 0.000 0.820 474 L CB 1.706 43.829 42.059 0.107 0.000 1.361 474 L HN 0.747 nan 8.230 nan 0.000 0.410 475 I N 3.113 123.764 120.570 0.135 0.000 2.466 475 I HA 0.634 4.805 4.170 0.003 0.000 0.289 475 I C -0.286 175.913 176.117 0.137 0.000 1.026 475 I CA -0.039 61.363 61.300 0.170 0.000 1.078 475 I CB 2.197 40.322 38.000 0.208 0.000 1.249 475 I HN 0.721 nan 8.210 nan 0.000 0.429 476 T N 4.431 119.052 114.554 0.112 0.000 2.618 476 T HA 0.523 4.875 4.350 0.003 0.000 0.293 476 T C -1.861 172.789 174.700 -0.083 0.000 1.093 476 T CA -0.454 61.671 62.100 0.043 0.000 1.061 476 T CB 1.745 70.655 68.868 0.071 0.000 1.498 476 T HN 0.583 nan 8.240 nan 0.000 0.494 477 Q N 0.952 120.609 119.800 -0.239 0.000 2.331 477 Q HA 0.570 4.911 4.340 0.003 0.000 0.272 477 Q C -1.416 174.058 176.000 -0.877 0.000 1.062 477 Q CA -0.668 54.793 55.803 -0.570 0.000 0.806 477 Q CB 3.003 31.307 28.738 -0.723 0.000 1.312 477 Q HN 0.636 nan 8.270 nan 0.000 0.431 478 L N 2.398 123.030 121.223 -0.985 0.000 2.312 478 L HA 0.528 4.869 4.340 0.003 0.000 0.281 478 L C -1.602 174.570 176.870 -1.165 0.000 1.070 478 L CA -0.438 53.622 54.840 -1.300 0.000 0.805 478 L CB 0.484 41.736 42.059 -1.346 0.000 1.174 478 L HN 0.600 nan 8.230 nan 0.000 0.434 479 Y N 3.232 123.194 120.300 -0.564 0.000 2.562 479 Y HA 0.510 5.062 4.550 0.003 0.000 0.343 479 Y C -0.657 174.887 175.900 -0.593 0.000 1.025 479 Y CA -0.761 57.111 58.100 -0.380 0.000 1.082 479 Y CB 1.426 39.790 38.460 -0.161 0.000 1.264 479 Y HN 0.335 nan 8.280 nan 0.000 0.478 480 F N 0.362 120.323 119.950 0.018 0.000 2.421 480 F HA 0.273 4.801 4.527 0.002 0.000 0.337 480 F C 0.565 176.403 175.800 0.063 0.000 1.105 480 F CA -1.111 56.854 58.000 -0.058 0.000 1.049 480 F CB 1.029 39.899 39.000 -0.218 0.000 1.139 480 F HN 0.446 nan 8.300 nan 0.000 0.479 481 E N 1.673 122.042 120.200 0.282 0.000 2.652 481 E HA 0.182 4.534 4.350 0.003 0.000 0.255 481 E C 1.162 177.883 176.600 0.201 0.000 0.952 481 E CA 1.174 57.714 56.400 0.233 0.000 0.947 481 E CB 0.143 30.012 29.700 0.283 0.000 0.912 481 E HN 0.935 nan 8.360 nan 0.000 0.489 482 G N 4.208 113.084 108.800 0.127 0.000 2.205 482 G HA2 -0.297 3.665 3.960 0.003 0.000 0.261 482 G HA3 -0.297 3.665 3.960 0.003 0.000 0.261 482 G C 0.116 175.056 174.900 0.067 0.000 0.980 482 G CA 0.170 45.322 45.100 0.087 0.000 0.632 482 G HN 0.718 nan 8.290 nan 0.000 0.533 483 D N 1.647 122.099 120.400 0.087 0.000 2.479 483 D HA 0.195 4.837 4.640 0.003 0.000 0.257 483 D C 0.082 176.392 176.300 0.017 0.000 1.230 483 D CA -0.823 53.213 54.000 0.059 0.000 0.912 483 D CB 1.121 41.982 40.800 0.102 0.000 1.130 483 D HN 0.249 nan 8.370 nan 0.000 0.515 484 P HA -0.110 nan 4.420 nan 0.000 0.222 484 P C 1.709 178.995 177.300 -0.022 0.000 1.147 484 P CA 0.616 63.707 63.100 -0.015 0.000 0.790 484 P CB 0.305 31.990 31.700 -0.024 0.000 0.780 485 L N -1.217 119.996 121.223 -0.016 0.000 2.291 485 L HA -0.059 4.283 4.340 0.003 0.000 0.214 485 L C 2.594 179.439 176.870 -0.043 0.000 1.120 485 L CA 0.559 55.396 54.840 -0.004 0.000 0.799 485 L CB -0.742 41.342 42.059 0.041 0.000 0.925 485 L HN -0.138 nan 8.230 nan 0.000 0.446 486 I N 0.830 121.349 120.570 -0.084 0.000 2.113 486 I HA -0.264 3.908 4.170 0.003 0.000 0.242 486 I C -0.312 175.702 176.117 -0.172 0.000 1.064 486 I CA 1.740 62.921 61.300 -0.198 0.000 1.320 486 I CB -1.422 36.463 38.000 -0.192 0.000 1.028 486 I HN 0.269 nan 8.210 nan 0.000 0.406 487 P HA -0.100 nan 4.420 nan 0.000 0.234 487 P C 1.285 178.555 177.300 -0.049 0.000 1.167 487 P CA 1.435 64.491 63.100 -0.074 0.000 0.763 487 P CB -0.067 31.603 31.700 -0.050 0.000 0.835 488 M N -2.206 117.374 119.600 -0.033 0.000 2.414 488 M HA 0.112 4.593 4.480 0.003 0.000 0.251 488 M C 0.874 177.188 176.300 0.023 0.000 1.116 488 M CA -0.029 55.273 55.300 0.004 0.000 1.056 488 M CB -0.233 32.384 32.600 0.029 0.000 1.388 488 M HN -0.133 nan 8.290 nan 0.000 0.487 489 C N 4.209 123.505 119.300 -0.007 0.000 2.627 489 C HA 0.186 4.648 4.460 0.003 0.000 0.404 489 C C -1.029 173.966 174.990 0.008 0.000 1.340 489 C CA -1.301 57.732 59.018 0.024 0.000 1.758 489 C CB 0.354 28.040 27.740 -0.090 0.000 2.501 489 C HN 0.249 nan 8.230 nan 0.000 0.588 490 P HA -0.055 nan 4.420 nan 0.000 0.219 490 P C 1.358 178.664 177.300 0.010 0.000 1.150 490 P CA 1.421 64.575 63.100 0.090 0.000 0.814 490 P CB 0.045 31.846 31.700 0.168 0.000 0.787 491 I N -1.284 119.219 120.570 -0.112 0.000 2.252 491 I HA -0.182 3.990 4.170 0.003 0.000 0.245 491 I C 2.189 178.193 176.117 -0.190 0.000 1.102 491 I CA 1.182 62.270 61.300 -0.354 0.000 1.385 491 I CB -0.694 36.942 38.000 -0.607 0.000 1.064 491 I HN -0.181 nan 8.210 nan 0.000 0.414 492 V N 0.894 120.697 119.914 -0.186 0.000 2.307 492 V HA -0.268 3.854 4.120 0.003 0.000 0.245 492 V C 2.214 178.235 176.094 -0.123 0.000 1.045 492 V CA 1.779 63.958 62.300 -0.201 0.000 1.024 492 V CB -0.654 30.944 31.823 -0.376 0.000 0.651 492 V HN 0.373 nan 8.190 nan 0.000 0.449 493 K N 0.941 121.285 120.400 -0.092 0.000 2.519 493 K HA -0.110 4.212 4.320 0.003 0.000 0.196 493 K C 2.157 178.744 176.600 -0.022 0.000 1.041 493 K CA 1.267 57.522 56.287 -0.053 0.000 0.954 493 K CB -0.268 32.215 32.500 -0.028 0.000 0.774 493 K HN 0.667 nan 8.250 nan 0.000 0.480 494 S N 0.627 116.320 115.700 -0.011 0.000 2.474 494 S HA -0.050 4.422 4.470 0.003 0.000 0.235 494 S C 0.884 175.484 174.600 -0.001 0.000 0.997 494 S CA 0.320 58.541 58.200 0.035 0.000 0.949 494 S CB -0.305 62.943 63.200 0.080 0.000 0.766 494 S HN 0.146 nan 8.310 nan 0.000 0.517 495 I N 1.971 122.511 120.570 -0.050 0.000 2.312 495 I HA 0.314 4.485 4.170 0.003 0.000 0.291 495 I C 1.401 177.451 176.117 -0.113 0.000 1.031 495 I CA -0.263 60.970 61.300 -0.111 0.000 1.293 495 I CB 1.204 39.095 38.000 -0.181 0.000 1.403 495 I HN 0.233 nan 8.210 nan 0.000 0.484 496 A N 5.483 128.244 122.820 -0.099 0.000 1.929 496 A HA -0.123 4.199 4.320 0.003 0.000 0.216 496 A C 1.126 178.652 177.584 -0.096 0.000 1.176 496 A CA 0.765 52.759 52.037 -0.071 0.000 0.628 496 A CB -0.377 18.606 19.000 -0.029 0.000 0.816 496 A HN 0.813 nan 8.150 nan 0.000 0.444 497 N N 0.557 119.156 118.700 -0.167 0.000 2.408 497 N HA 0.200 4.941 4.740 0.003 0.000 0.257 497 N C -1.676 173.706 175.510 -0.214 0.000 1.064 497 N CA -1.676 51.270 53.050 -0.174 0.000 0.952 497 N CB 1.384 39.731 38.487 -0.233 0.000 1.093 497 N HN 0.030 nan 8.380 nan 0.000 0.490 498 P HA -0.171 nan 4.420 nan 0.000 0.218 498 P C 0.222 177.468 177.300 -0.091 0.000 1.148 498 P CA 1.368 64.413 63.100 -0.091 0.000 0.822 498 P CB 0.299 31.973 31.700 -0.044 0.000 0.784 499 E N 0.132 120.291 120.200 -0.069 0.000 2.150 499 E HA -0.082 4.270 4.350 0.003 0.000 0.193 499 E C 2.264 178.806 176.600 -0.096 0.000 0.985 499 E CA 1.212 57.622 56.400 0.016 0.000 0.814 499 E CB -0.535 29.281 29.700 0.192 0.000 0.752 499 E HN 0.225 nan 8.360 nan 0.000 0.466 500 A N 0.630 123.133 122.820 -0.527 0.000 1.929 500 A HA -0.094 4.228 4.320 0.003 0.000 0.216 500 A C 2.437 179.819 177.584 -0.337 0.000 1.176 500 A CA 0.803 52.335 52.037 -0.842 0.000 0.628 500 A CB -0.489 17.523 19.000 -1.648 0.000 0.816 500 A HN 0.119 nan 8.150 nan 0.000 0.444 501 V N 0.302 120.067 119.914 -0.248 0.000 2.332 501 V HA -0.305 3.817 4.120 0.003 0.000 0.248 501 V C 2.685 178.761 176.094 -0.030 0.000 1.055 501 V CA 2.082 64.311 62.300 -0.118 0.000 1.038 501 V CB -0.838 30.916 31.823 -0.116 0.000 0.651 501 V HN 0.531 nan 8.190 nan 0.000 0.450 502 Q N -0.004 119.784 119.800 -0.020 0.000 2.181 502 Q HA -0.245 4.096 4.340 0.003 0.000 0.205 502 Q C 2.279 178.319 176.000 0.066 0.000 0.980 502 Q CA 1.644 57.466 55.803 0.032 0.000 0.862 502 Q CB -0.461 28.301 28.738 0.041 0.000 0.905 502 Q HN 0.741 nan 8.270 nan 0.000 0.429 503 Q N -0.082 119.756 119.800 0.063 0.000 2.291 503 Q HA -0.049 4.292 4.340 0.003 0.000 0.206 503 Q C 1.709 177.793 176.000 0.141 0.000 0.976 503 Q CA 0.616 56.467 55.803 0.079 0.000 0.875 503 Q CB 0.009 28.801 28.738 0.089 0.000 0.927 503 Q HN 0.385 nan 8.270 nan 0.000 0.450 504 L N 0.591 121.913 121.223 0.164 0.000 2.591 504 L HA 0.180 4.521 4.340 0.003 0.000 0.228 504 L C 0.560 177.545 176.870 0.191 0.000 1.133 504 L CA -0.095 54.889 54.840 0.241 0.000 0.880 504 L CB 0.102 42.277 42.059 0.193 0.000 1.033 504 L HN 0.119 nan 8.230 nan 0.000 0.450 505 I N 1.232 121.912 120.570 0.183 0.000 2.291 505 I HA 0.265 4.436 4.170 0.003 0.000 0.290 505 I C 0.714 176.909 176.117 0.130 0.000 1.050 505 I CA -0.425 60.943 61.300 0.113 0.000 1.245 505 I CB 1.039 39.102 38.000 0.106 0.000 1.405 505 I HN -0.019 nan 8.210 nan 0.000 0.478 506 A N 8.142 130.967 122.820 0.008 0.000 2.477 506 A HA 0.310 4.632 4.320 0.003 0.000 0.246 506 A C 0.119 177.855 177.584 0.253 0.000 1.078 506 A CA -0.242 51.868 52.037 0.122 0.000 0.770 506 A CB 0.246 19.133 19.000 -0.188 0.000 1.011 506 A HN 0.604 nan 8.150 nan 0.000 0.494 507 K N 2.123 122.676 120.400 0.255 0.000 2.138 507 K HA 0.349 4.671 4.320 0.003 0.000 0.263 507 K C -0.585 176.048 176.600 0.054 0.000 0.965 507 K CA -0.895 55.502 56.287 0.184 0.000 0.868 507 K CB 1.789 34.347 32.500 0.097 0.000 1.083 507 K HN 0.575 nan 8.250 nan 0.000 0.443 508 L N 2.213 123.393 121.223 -0.071 0.000 2.540 508 L HA -0.034 4.308 4.340 0.003 0.000 0.276 508 L C -0.190 176.538 176.870 -0.237 0.000 1.212 508 L CA 0.911 55.490 54.840 -0.435 0.000 0.893 508 L CB -0.029 41.882 42.059 -0.245 0.000 1.138 508 L HN 0.554 nan 8.230 nan 0.000 0.491 509 D N 4.905 125.136 120.400 -0.282 0.000 2.412 509 D HA 0.167 4.809 4.640 0.003 0.000 0.276 509 D C 0.897 177.133 176.300 -0.106 0.000 1.196 509 D CA -0.374 53.551 54.000 -0.125 0.000 0.905 509 D CB 0.603 41.364 40.800 -0.066 0.000 1.081 509 D HN 0.485 nan 8.370 nan 0.000 0.502 510 M N 1.092 120.639 119.600 -0.088 0.000 2.149 510 M HA -0.153 4.329 4.480 0.003 0.000 0.261 510 M C 1.309 177.584 176.300 -0.042 0.000 1.064 510 M CA 1.050 56.313 55.300 -0.062 0.000 1.102 510 M CB -0.810 31.761 32.600 -0.048 0.000 1.369 510 M HN 0.386 nan 8.290 nan 0.000 0.408 511 N N 0.487 119.164 118.700 -0.037 0.000 2.272 511 N HA -0.165 4.577 4.740 0.003 0.000 0.185 511 N C 1.169 176.661 175.510 -0.029 0.000 1.014 511 N CA 1.128 54.160 53.050 -0.029 0.000 0.870 511 N CB -0.482 37.989 38.487 -0.027 0.000 0.975 511 N HN 0.406 nan 8.380 nan 0.000 0.433 512 N N 0.160 118.842 118.700 -0.029 0.000 2.299 512 N HA 0.157 4.899 4.740 0.003 0.000 0.187 512 N C -0.186 175.318 175.510 -0.009 0.000 1.099 512 N CA -0.150 52.887 53.050 -0.022 0.000 0.867 512 N CB 0.296 38.773 38.487 -0.016 0.000 0.974 512 N HN 0.152 nan 8.380 nan 0.000 0.477 513 A N 0.276 123.087 122.820 -0.015 0.000 2.425 513 A HA 0.270 4.592 4.320 0.003 0.000 0.242 513 A C -0.114 177.471 177.584 0.001 0.000 1.077 513 A CA -0.119 51.915 52.037 -0.004 0.000 0.781 513 A CB 0.108 19.097 19.000 -0.018 0.000 1.020 513 A HN 0.225 nan 8.150 nan 0.000 0.494 514 N N 2.017 120.723 118.700 0.010 0.000 2.485 514 N HA 0.382 5.124 4.740 0.003 0.000 0.243 514 N C -2.832 172.682 175.510 0.007 0.000 0.987 514 N CA -1.480 51.576 53.050 0.010 0.000 0.940 514 N CB 0.952 39.450 38.487 0.017 0.000 1.122 514 N HN 0.288 nan 8.380 nan 0.000 0.509 515 P HA 0.012 nan 4.420 nan 0.000 0.265 515 P C 0.481 177.783 177.300 0.003 0.000 1.187 515 P CA 0.105 63.205 63.100 0.001 0.000 0.766 515 P CB 0.429 32.128 31.700 -0.002 0.000 0.820 516 M N -0.577 119.024 119.600 0.003 0.000 2.856 516 M HA -0.242 4.239 4.480 0.003 0.000 0.189 516 M C 0.299 176.603 176.300 0.007 0.000 0.612 516 M CA 1.388 56.690 55.300 0.004 0.000 0.673 516 M CB -2.227 30.375 32.600 0.003 0.000 2.440 516 M HN 0.502 nan 8.290 nan 0.000 0.437 517 D N -0.455 119.951 120.400 0.010 0.000 3.081 517 D HA 0.252 4.894 4.640 0.003 0.000 0.243 517 D C 0.114 176.426 176.300 0.020 0.000 1.388 517 D CA 1.597 55.605 54.000 0.014 0.000 1.245 517 D CB 0.849 41.660 40.800 0.017 0.000 1.319 517 D HN 0.594 nan 8.370 nan 0.000 0.377 518 C N 0.925 120.240 119.300 0.025 0.000 3.090 518 C HA 0.726 5.188 4.460 0.003 0.000 0.347 518 C C 0.038 175.051 174.990 0.040 0.000 1.147 518 C CA -1.294 57.747 59.018 0.038 0.000 1.305 518 C CB 0.057 27.828 27.740 0.052 0.000 1.692 518 C HN 0.330 nan 8.230 nan 0.000 0.506 519 L N 2.076 123.331 121.223 0.053 0.000 2.600 519 L HA 0.793 5.134 4.340 0.003 0.000 0.221 519 L C 0.809 177.719 176.870 0.067 0.000 1.197 519 L CA 0.208 55.070 54.840 0.036 0.000 0.838 519 L CB 0.813 42.897 42.059 0.042 0.000 1.474 519 L HN 1.123 nan 8.230 nan 0.000 0.514 520 A N -0.562 122.258 122.820 0.001 0.000 2.574 520 A HA 0.675 4.997 4.320 0.003 0.000 0.297 520 A C -1.981 175.531 177.584 -0.120 0.000 1.062 520 A CA -0.362 51.709 52.037 0.056 0.000 0.686 520 A CB 1.132 20.152 19.000 0.034 0.000 1.285 520 A HN 0.444 nan 8.150 nan 0.000 0.403 521 Y N 0.007 120.394 120.300 0.145 0.000 2.485 521 Y HA 0.730 5.282 4.550 0.002 0.000 0.345 521 Y C 0.286 176.266 175.900 0.134 0.000 0.998 521 Y CA -0.432 57.759 58.100 0.151 0.000 1.059 521 Y CB 2.250 40.836 38.460 0.210 0.000 1.234 521 Y HN 0.789 nan 8.280 nan 0.000 0.461 522 R N 2.614 123.255 120.500 0.234 0.000 2.387 522 R HA 0.565 4.907 4.340 0.003 0.000 0.314 522 R C -2.331 174.132 176.300 0.271 0.000 0.958 522 R CA -0.576 55.635 56.100 0.184 0.000 0.846 522 R CB 0.533 30.891 30.300 0.098 0.000 1.147 522 R HN 0.535 nan 8.270 nan 0.000 0.447 523 F N 4.196 124.179 119.950 0.056 0.000 2.828 523 F HA 0.405 4.933 4.527 0.002 0.000 0.355 523 F C -1.370 174.459 175.800 0.048 0.000 1.200 523 F CA -0.982 57.023 58.000 0.009 0.000 1.062 523 F CB 1.236 40.198 39.000 -0.062 0.000 1.351 523 F HN 0.559 nan 8.300 nan 0.000 0.504 524 D N 6.087 126.269 120.400 -0.363 0.000 2.210 524 D HA 0.504 5.146 4.640 0.003 0.000 0.249 524 D C -0.315 175.647 176.300 -0.564 0.000 1.062 524 D CA 0.262 54.072 54.000 -0.316 0.000 0.891 524 D CB 2.148 42.845 40.800 -0.173 0.000 1.186 524 D HN 0.420 nan 8.370 nan 0.000 0.432 525 I N 1.154 121.514 120.570 -0.350 0.000 2.465 525 I HA 0.232 4.404 4.170 0.003 0.000 0.291 525 I C -0.601 175.425 176.117 -0.152 0.000 1.014 525 I CA -0.940 60.169 61.300 -0.319 0.000 1.093 525 I CB 2.157 39.995 38.000 -0.269 0.000 1.267 525 I HN -0.073 nan 8.210 nan 0.000 0.431 526 V N 6.971 126.814 119.914 -0.119 0.000 2.347 526 V HA 0.436 4.557 4.120 0.003 0.000 0.280 526 V C 0.159 176.244 176.094 -0.016 0.000 1.021 526 V CA -0.514 61.747 62.300 -0.064 0.000 0.847 526 V CB 1.198 32.978 31.823 -0.070 0.000 0.990 526 V HN 0.487 nan 8.190 nan 0.000 0.444 527 L N 4.063 125.291 121.223 0.009 0.000 2.387 527 L HA 0.590 4.931 4.340 0.003 0.000 0.266 527 L C 0.767 177.674 176.870 0.061 0.000 1.059 527 L CA -0.962 53.907 54.840 0.049 0.000 0.801 527 L CB 1.008 43.106 42.059 0.064 0.000 1.223 527 L HN 0.538 nan 8.230 nan 0.000 0.456 528 R N 0.473 121.028 120.500 0.091 0.000 2.583 528 R HA 0.068 4.409 4.340 0.003 0.000 0.274 528 R C 0.326 176.743 176.300 0.194 0.000 0.998 528 R CA 0.048 56.220 56.100 0.121 0.000 1.081 528 R CB 0.026 30.420 30.300 0.157 0.000 0.940 528 R HN 0.812 nan 8.270 nan 0.000 0.413 529 G N 1.743 110.581 108.800 0.063 0.000 2.432 529 G HA2 -0.024 3.938 3.960 0.003 0.000 0.239 529 G HA3 -0.024 3.938 3.960 0.003 0.000 0.239 529 G C -0.619 174.416 174.900 0.225 0.000 1.291 529 G CA -0.320 44.799 45.100 0.032 0.000 0.863 529 G HN 0.557 nan 8.290 nan 0.000 0.560 530 Q N 0.598 120.526 119.800 0.213 0.000 2.293 530 Q HA 0.541 4.883 4.340 0.003 0.000 0.261 530 Q C 0.144 176.053 176.000 -0.151 0.000 0.960 530 Q CA -0.903 54.759 55.803 -0.236 0.000 0.882 530 Q CB 1.111 29.688 28.738 -0.269 0.000 1.275 530 Q HN 0.774 nan 8.270 nan 0.000 0.445 531 R N 0.159 120.482 120.500 -0.294 0.000 2.836 531 R HA 0.737 5.079 4.340 0.003 0.000 0.269 531 R C -1.298 174.819 176.300 -0.304 0.000 1.010 531 R CA -0.805 55.119 56.100 -0.293 0.000 0.930 531 R CB 0.842 30.999 30.300 -0.239 0.000 1.218 531 R HN 0.387 nan 8.270 nan 0.000 0.473 532 K N 0.623 120.857 120.400 -0.277 0.000 2.185 532 K HA 0.262 4.583 4.320 0.003 0.000 0.271 532 K C 0.263 176.705 176.600 -0.264 0.000 1.013 532 K CA -0.024 56.128 56.287 -0.225 0.000 0.943 532 K CB 0.393 32.788 32.500 -0.175 0.000 0.998 532 K HN 0.774 nan 8.250 nan 0.000 0.468 533 T N -0.024 114.419 114.554 -0.185 0.000 2.926 533 T HA 0.443 4.795 4.350 0.003 0.000 0.307 533 T C 0.059 174.710 174.700 -0.081 0.000 1.059 533 T CA 0.132 62.149 62.100 -0.138 0.000 1.122 533 T CB 0.045 68.883 68.868 -0.050 0.000 0.972 533 T HN 1.058 nan 8.240 nan 0.000 0.545 534 H N -0.616 118.449 119.070 -0.009 0.000 2.996 534 H HA 0.424 4.981 4.556 0.003 0.000 0.368 534 H C -0.261 175.136 175.328 0.114 0.000 1.185 534 H CA -2.760 53.267 56.048 -0.035 0.000 1.160 534 H CB -0.260 29.528 29.762 0.044 0.000 1.820 534 H HN 0.590 nan 8.280 nan 0.000 0.547 535 F N -0.755 119.255 119.950 0.101 0.000 3.099 535 F HA -0.278 4.251 4.527 0.003 0.000 0.276 535 F C 0.756 176.580 175.800 0.039 0.000 0.914 535 F CA 1.370 59.379 58.000 0.014 0.000 0.948 535 F CB -1.497 37.452 39.000 -0.085 0.000 0.983 535 F HN 0.681 nan 8.300 nan 0.000 0.638 536 E N 0.000 120.302 120.200 0.170 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.477 56.400 0.128 0.000 0.976 536 E CB 0.000 29.758 29.700 0.097 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440