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 1e2v_1_B DATA FIRST_RESID 301 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGQRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 301 Y C 0.000 175.811 175.900 -0.148 0.000 1.272 301 Y CA 0.000 57.921 58.100 -0.299 0.000 1.940 301 Y CB 0.000 38.099 38.460 -0.601 0.000 1.050 302 P HA -0.178 nan 4.420 nan 0.000 0.217 302 P C 1.679 179.010 177.300 0.051 0.000 1.148 302 P CA 1.635 64.774 63.100 0.065 0.000 0.828 302 P CB 0.418 32.150 31.700 0.052 0.000 0.783 303 V N -1.508 118.414 119.914 0.013 0.000 2.490 303 V HA -0.219 3.901 4.120 -0.001 0.000 0.250 303 V C 1.861 178.076 176.094 0.201 0.000 1.061 303 V CA 1.661 63.972 62.300 0.019 0.000 1.064 303 V CB -1.139 30.657 31.823 -0.045 0.000 0.670 303 V HN -0.066 nan 8.190 nan 0.000 0.461 304 F N 0.942 120.979 119.950 0.146 0.000 2.171 304 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 304 F C 2.462 178.363 175.800 0.168 0.000 1.090 304 F CA 0.979 59.068 58.000 0.149 0.000 1.293 304 F CB -1.548 37.545 39.000 0.155 0.000 1.013 304 F HN 0.269 nan 8.300 nan 0.000 0.486 305 A N -0.251 122.785 122.820 0.359 0.000 1.873 305 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 305 A C 2.161 179.928 177.584 0.305 0.000 1.186 305 A CA 1.395 53.659 52.037 0.379 0.000 0.616 305 A CB -0.869 18.293 19.000 0.269 0.000 0.823 305 A HN 0.398 nan 8.150 nan 0.000 0.442 306 Q N -0.508 119.269 119.800 -0.038 0.000 2.112 306 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 306 Q C 2.127 178.072 176.000 -0.091 0.000 0.987 306 Q CA 1.912 57.473 55.803 -0.403 0.000 0.858 306 Q CB -0.217 28.233 28.738 -0.480 0.000 0.905 306 Q HN 0.781 nan 8.270 nan 0.000 0.420 307 Q N -0.577 119.240 119.800 0.028 0.000 2.432 307 Q HA 0.034 4.373 4.340 -0.001 0.000 0.205 307 Q C 0.966 176.975 176.000 0.015 0.000 0.945 307 Q CA 0.452 56.276 55.803 0.035 0.000 0.924 307 Q CB 0.408 29.188 28.738 0.071 0.000 1.016 307 Q HN 0.369 nan 8.270 nan 0.000 0.503 308 N N -0.967 117.754 118.700 0.034 0.000 2.210 308 N HA 0.069 4.808 4.740 -0.001 0.000 0.203 308 N C -0.880 174.378 175.510 -0.420 0.000 1.175 308 N CA 0.302 53.235 53.050 -0.195 0.000 0.894 308 N CB 0.956 39.278 38.487 -0.276 0.000 1.041 308 N HN 0.108 nan 8.380 nan 0.000 0.506 309 Y N 0.054 120.423 120.300 0.115 0.000 2.329 309 Y HA 0.478 5.027 4.550 -0.001 0.000 0.328 309 Y C 0.869 176.900 175.900 0.219 0.000 0.992 309 Y CA -0.867 57.315 58.100 0.137 0.000 1.151 309 Y CB 1.598 40.139 38.460 0.135 0.000 1.150 309 Y HN -0.122 nan 8.280 nan 0.000 0.450 310 A N 2.743 125.713 122.820 0.250 0.000 1.933 310 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 310 A C 0.707 178.423 177.584 0.220 0.000 1.175 310 A CA 1.412 53.588 52.037 0.232 0.000 0.628 310 A CB -0.275 18.800 19.000 0.125 0.000 0.814 310 A HN 0.804 nan 8.150 nan 0.000 0.444 311 N N -0.589 118.190 118.700 0.133 0.000 2.399 311 N HA 0.310 5.050 4.740 -0.001 0.000 0.280 311 N C -2.275 173.196 175.510 -0.066 0.000 1.008 311 N CA -1.747 51.284 53.050 -0.031 0.000 0.894 311 N CB 1.821 40.301 38.487 -0.012 0.000 1.273 311 N HN -0.056 nan 8.380 nan 0.000 0.486 312 P HA -0.053 nan 4.420 nan 0.000 0.237 312 P C -0.320 176.882 177.300 -0.165 0.000 1.178 312 P CA 0.654 63.621 63.100 -0.223 0.000 0.766 312 P CB 0.329 31.791 31.700 -0.396 0.000 0.876 313 R N 0.628 121.037 120.500 -0.151 0.000 2.480 313 R HA 0.279 4.618 4.340 -0.001 0.000 0.306 313 R C -0.259 175.969 176.300 -0.120 0.000 0.958 313 R CA -0.530 55.482 56.100 -0.147 0.000 0.861 313 R CB 1.517 31.697 30.300 -0.200 0.000 1.171 313 R HN -0.085 nan 8.270 nan 0.000 0.445 314 E N 1.889 122.026 120.200 -0.105 0.000 2.371 314 E HA 0.146 4.496 4.350 -0.001 0.000 0.257 314 E C 0.769 177.315 176.600 -0.090 0.000 1.134 314 E CA 0.170 56.528 56.400 -0.071 0.000 0.919 314 E CB 1.013 30.683 29.700 -0.050 0.000 1.025 314 E HN 0.766 nan 8.360 nan 0.000 0.438 315 A N 2.359 125.143 122.820 -0.059 0.000 1.978 315 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 315 A C 1.564 179.108 177.584 -0.067 0.000 1.170 315 A CA 2.094 54.096 52.037 -0.058 0.000 0.636 315 A CB -0.726 18.256 19.000 -0.030 0.000 0.810 315 A HN 0.689 nan 8.150 nan 0.000 0.448 316 N N -1.379 117.286 118.700 -0.058 0.000 2.461 316 N HA 0.265 5.004 4.740 -0.001 0.000 0.188 316 N C 1.007 176.472 175.510 -0.076 0.000 1.134 316 N CA 1.289 54.308 53.050 -0.052 0.000 0.878 316 N CB -0.256 38.212 38.487 -0.032 0.000 0.972 316 N HN 0.794 nan 8.380 nan 0.000 0.456 317 G N -0.232 108.492 108.800 -0.126 0.000 2.195 317 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.246 317 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.246 317 G C 0.072 174.897 174.900 -0.125 0.000 0.984 317 G CA 0.057 45.049 45.100 -0.180 0.000 0.633 317 G HN 0.667 nan 8.290 nan 0.000 0.525 318 R N 0.701 121.156 120.500 -0.075 0.000 2.537 318 R HA 0.439 4.779 4.340 -0.001 0.000 0.280 318 R C 0.052 176.327 176.300 -0.041 0.000 1.058 318 R CA -0.348 55.733 56.100 -0.032 0.000 1.057 318 R CB 0.106 30.393 30.300 -0.022 0.000 0.973 318 R HN 0.095 nan 8.270 nan 0.000 0.438 319 I N 6.606 127.197 120.570 0.034 0.000 2.336 319 I HA -0.009 4.161 4.170 -0.001 0.000 0.292 319 I C 1.765 177.813 176.117 -0.115 0.000 0.991 319 I CA -0.435 60.870 61.300 0.008 0.000 1.227 319 I CB 1.524 39.645 38.000 0.203 0.000 1.366 319 I HN 0.690 nan 8.210 nan 0.000 0.466 320 V N 3.202 122.955 119.914 -0.269 0.000 2.613 320 V HA -0.288 3.832 4.120 -0.001 0.000 0.259 320 V C 2.048 177.844 176.094 -0.496 0.000 1.099 320 V CA 1.756 63.752 62.300 -0.506 0.000 1.115 320 V CB -1.512 29.751 31.823 -0.933 0.000 0.686 320 V HN 0.864 nan 8.190 nan 0.000 0.481 321 C N 1.148 120.107 119.300 -0.567 0.000 2.411 321 C HA 0.082 4.542 4.460 -0.001 0.000 0.279 321 C C 3.225 177.848 174.990 -0.611 0.000 1.288 321 C CA 0.824 59.417 59.018 -0.708 0.000 1.764 321 C CB -1.911 24.948 27.740 -1.468 0.000 1.974 321 C HN 0.757 nan 8.230 nan 0.000 0.498 322 A N 1.414 123.902 122.820 -0.554 0.000 2.178 322 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 322 A C 1.799 179.314 177.584 -0.115 0.000 1.157 322 A CA 1.359 53.303 52.037 -0.156 0.000 0.689 322 A CB -0.488 18.558 19.000 0.077 0.000 0.787 322 A HN 0.683 nan 8.150 nan 0.000 0.465 323 N N -0.876 117.722 118.700 -0.170 0.000 2.459 323 N HA -0.063 4.676 4.740 -0.001 0.000 0.181 323 N C 0.982 176.426 175.510 -0.110 0.000 1.046 323 N CA 1.418 54.404 53.050 -0.107 0.000 0.904 323 N CB -0.205 38.232 38.487 -0.082 0.000 0.964 323 N HN 0.591 nan 8.380 nan 0.000 0.444 324 C N -1.743 117.454 119.300 -0.171 0.000 3.836 324 C HA 0.207 4.666 4.460 -0.001 0.000 0.470 324 C C 0.395 175.144 174.990 -0.402 0.000 1.496 324 C CA -0.514 58.342 59.018 -0.271 0.000 2.135 324 C CB -0.016 27.535 27.740 -0.315 0.000 3.162 324 C HN 0.323 nan 8.230 nan 0.000 0.666 325 H N 2.296 121.269 119.070 -0.162 0.000 2.741 325 H HA 0.301 4.857 4.556 -0.001 0.000 0.261 325 H C 0.858 176.160 175.328 -0.044 0.000 1.365 325 H CA 0.140 56.119 56.048 -0.114 0.000 1.266 325 H CB 0.398 30.073 29.762 -0.145 0.000 1.485 325 H HN 0.430 nan 8.280 nan 0.000 0.529 326 L N 0.846 122.071 121.223 0.002 0.000 2.465 326 L HA 0.075 4.414 4.340 -0.001 0.000 0.224 326 L C 1.290 178.189 176.870 0.048 0.000 1.145 326 L CA 0.285 55.134 54.840 0.015 0.000 0.834 326 L CB -0.039 42.004 42.059 -0.025 0.000 0.944 326 L HN 0.334 nan 8.230 nan 0.000 0.451 327 A N 0.165 123.029 122.820 0.074 0.000 2.305 327 A HA 0.424 4.744 4.320 -0.001 0.000 0.322 327 A C -0.267 177.372 177.584 0.091 0.000 1.187 327 A CA -0.370 51.708 52.037 0.068 0.000 0.825 327 A CB 1.016 20.049 19.000 0.056 0.000 1.164 327 A HN 0.067 nan 8.150 nan 0.000 0.498 328 Q N 1.606 121.443 119.800 0.062 0.000 2.243 328 Q HA 0.423 4.763 4.340 -0.001 0.000 0.252 328 Q C -1.201 174.811 176.000 0.020 0.000 0.909 328 Q CA 0.306 56.133 55.803 0.040 0.000 0.922 328 Q CB 0.870 29.620 28.738 0.019 0.000 1.215 328 Q HN 0.672 nan 8.270 nan 0.000 0.427 329 K N 1.528 121.923 120.400 -0.008 0.000 2.553 329 K HA 0.487 4.807 4.320 -0.001 0.000 0.250 329 K C -1.181 175.400 176.600 -0.032 0.000 0.953 329 K CA -0.487 55.800 56.287 0.000 0.000 0.800 329 K CB 1.779 34.295 32.500 0.027 0.000 1.243 329 K HN 0.779 nan 8.250 nan 0.000 0.435 330 A N 2.145 124.958 122.820 -0.011 0.000 2.555 330 A HA 0.310 4.630 4.320 -0.001 0.000 0.233 330 A C 0.168 177.759 177.584 0.012 0.000 1.060 330 A CA -0.004 52.026 52.037 -0.011 0.000 0.759 330 A CB -0.031 18.974 19.000 0.008 0.000 0.995 330 A HN 0.518 nan 8.150 nan 0.000 0.506 331 V N -1.093 118.835 119.914 0.022 0.000 3.158 331 V HA 0.938 5.058 4.120 -0.001 0.000 0.311 331 V C -0.781 175.379 176.094 0.109 0.000 1.181 331 V CA -0.965 61.396 62.300 0.102 0.000 1.054 331 V CB 2.132 34.060 31.823 0.175 0.000 1.085 331 V HN 0.851 nan 8.190 nan 0.000 0.446 332 E N 1.012 121.283 120.200 0.117 0.000 2.356 332 E HA 0.671 5.021 4.350 -0.001 0.000 0.275 332 E C -1.486 175.064 176.600 -0.083 0.000 0.904 332 E CA -0.312 56.108 56.400 0.033 0.000 0.757 332 E CB 3.185 32.892 29.700 0.011 0.000 1.232 332 E HN 0.936 nan 8.360 nan 0.000 0.442 333 I N 0.688 121.183 120.570 -0.125 0.000 2.656 333 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 333 I C -1.539 174.495 176.117 -0.138 0.000 1.144 333 I CA -0.507 60.637 61.300 -0.261 0.000 1.038 333 I CB 2.141 39.881 38.000 -0.434 0.000 1.244 333 I HN 0.536 nan 8.210 nan 0.000 0.420 334 E N 7.098 127.224 120.200 -0.124 0.000 2.292 334 E HA 0.684 5.034 4.350 -0.001 0.000 0.272 334 E C -1.909 174.670 176.600 -0.034 0.000 0.881 334 E CA -0.657 55.705 56.400 -0.063 0.000 0.754 334 E CB 2.306 31.982 29.700 -0.041 0.000 1.201 334 E HN 0.504 nan 8.360 nan 0.000 0.425 335 V N 0.662 120.572 119.914 -0.007 0.000 3.078 335 V HA 0.710 4.830 4.120 -0.001 0.000 0.311 335 V C -2.665 173.433 176.094 0.006 0.000 1.138 335 V CA -2.331 60.004 62.300 0.059 0.000 1.007 335 V CB 1.046 32.929 31.823 0.100 0.000 1.045 335 V HN 0.633 nan 8.190 nan 0.000 0.432 336 P HA 0.258 nan 4.420 nan 0.000 0.270 336 P C 0.431 177.678 177.300 -0.089 0.000 1.223 336 P CA -0.066 63.005 63.100 -0.050 0.000 0.785 336 P CB 0.438 32.096 31.700 -0.070 0.000 0.923 337 Q N 0.235 119.996 119.800 -0.066 0.000 2.167 337 Q HA 0.043 4.382 4.340 -0.001 0.000 0.202 337 Q C 0.369 176.322 176.000 -0.079 0.000 0.970 337 Q CA 0.981 56.746 55.803 -0.064 0.000 0.855 337 Q CB 0.049 28.761 28.738 -0.043 0.000 0.911 337 Q HN 0.573 nan 8.270 nan 0.000 0.438 338 A N -0.292 122.474 122.820 -0.090 0.000 2.587 338 A HA 0.687 5.006 4.320 -0.001 0.000 0.293 338 A C -1.621 175.887 177.584 -0.126 0.000 1.087 338 A CA -0.547 51.438 52.037 -0.086 0.000 0.692 338 A CB 2.307 21.282 19.000 -0.042 0.000 1.291 338 A HN -0.005 nan 8.150 nan 0.000 0.407 339 V N 1.909 121.754 119.914 -0.116 0.000 3.012 339 V HA 0.570 4.690 4.120 -0.001 0.000 0.307 339 V C -1.063 175.014 176.094 -0.028 0.000 1.166 339 V CA -0.678 61.546 62.300 -0.126 0.000 0.974 339 V CB 1.986 33.608 31.823 -0.335 0.000 1.040 339 V HN 0.937 nan 8.190 nan 0.000 0.428 340 L N 5.320 126.542 121.223 -0.002 0.000 2.456 340 L HA 0.472 4.812 4.340 -0.001 0.000 0.257 340 L C -2.157 174.732 176.870 0.032 0.000 1.162 340 L CA -1.683 53.174 54.840 0.030 0.000 0.808 340 L CB 1.019 43.093 42.059 0.025 0.000 1.136 340 L HN 0.484 nan 8.230 nan 0.000 0.466 341 P HA -0.026 nan 4.420 nan 0.000 0.270 341 P C -0.492 176.807 177.300 -0.002 0.000 1.223 341 P CA 0.061 63.172 63.100 0.018 0.000 0.785 341 P CB 0.299 32.046 31.700 0.078 0.000 0.923 342 D N -0.375 119.999 120.400 -0.043 0.000 2.692 342 D HA -0.167 4.473 4.640 -0.001 0.000 0.233 342 D C -0.991 175.313 176.300 0.007 0.000 1.172 342 D CA 1.195 55.178 54.000 -0.029 0.000 0.636 342 D CB -1.309 39.480 40.800 -0.018 0.000 1.028 342 D HN 0.197 nan 8.370 nan 0.000 0.419 343 T N -0.393 114.183 114.554 0.037 0.000 2.876 343 T HA 0.553 4.903 4.350 -0.001 0.000 0.289 343 T C -0.133 174.662 174.700 0.157 0.000 1.014 343 T CA -0.701 61.449 62.100 0.082 0.000 0.986 343 T CB 2.041 70.961 68.868 0.087 0.000 1.021 343 T HN -0.062 nan 8.240 nan 0.000 0.458 344 V N 4.771 124.755 119.914 0.117 0.000 2.432 344 V HA 0.602 4.721 4.120 -0.001 0.000 0.275 344 V C -0.383 175.818 176.094 0.179 0.000 1.043 344 V CA -0.363 61.990 62.300 0.089 0.000 0.925 344 V CB -0.286 31.546 31.823 0.014 0.000 0.985 344 V HN 0.799 nan 8.190 nan 0.000 0.466 345 F N 2.233 122.191 119.950 0.014 0.000 2.664 345 F HA 0.845 5.371 4.527 -0.000 0.000 0.329 345 F C -0.336 175.463 175.800 -0.002 0.000 1.090 345 F CA -1.517 56.491 58.000 0.013 0.000 0.978 345 F CB 1.399 40.417 39.000 0.031 0.000 1.378 345 F HN 0.378 nan 8.300 nan 0.000 0.495 346 E N 0.660 120.925 120.200 0.109 0.000 2.195 346 E HA 0.678 5.028 4.350 -0.001 0.000 0.271 346 E C -1.255 175.357 176.600 0.021 0.000 0.923 346 E CA -1.369 55.010 56.400 -0.035 0.000 0.790 346 E CB 2.058 31.763 29.700 0.009 0.000 1.155 346 E HN 0.855 nan 8.360 nan 0.000 0.402 347 A N 2.373 125.128 122.820 -0.108 0.000 2.287 347 A HA 0.490 4.810 4.320 -0.001 0.000 0.317 347 A C -0.713 176.804 177.584 -0.112 0.000 1.220 347 A CA -0.641 51.341 52.037 -0.092 0.000 0.835 347 A CB 0.819 19.714 19.000 -0.173 0.000 1.180 347 A HN 0.374 nan 8.150 nan 0.000 0.500 348 V N 4.889 124.746 119.914 -0.096 0.000 2.347 348 V HA 0.305 4.425 4.120 -0.001 0.000 0.280 348 V C -0.326 175.678 176.094 -0.151 0.000 1.021 348 V CA -0.476 61.774 62.300 -0.084 0.000 0.847 348 V CB 0.948 32.746 31.823 -0.041 0.000 0.990 348 V HN 0.704 nan 8.190 nan 0.000 0.444 349 I N 4.423 124.902 120.570 -0.150 0.000 2.437 349 I HA 0.555 4.725 4.170 -0.001 0.000 0.298 349 I C 0.121 176.215 176.117 -0.038 0.000 0.984 349 I CA -0.592 60.579 61.300 -0.215 0.000 1.214 349 I CB 1.831 39.708 38.000 -0.205 0.000 1.365 349 I HN 0.549 nan 8.210 nan 0.000 0.469 350 E N 6.923 127.120 120.200 -0.004 0.000 2.218 350 E HA 0.442 4.792 4.350 -0.001 0.000 0.263 350 E C -0.832 175.858 176.600 0.150 0.000 0.879 350 E CA -0.436 56.008 56.400 0.073 0.000 0.762 350 E CB 2.425 32.150 29.700 0.042 0.000 1.166 350 E HN 0.414 nan 8.360 nan 0.000 0.415 351 L N 4.373 125.703 121.223 0.179 0.000 2.637 351 L HA 0.285 4.624 4.340 -0.001 0.000 0.241 351 L C -2.179 174.839 176.870 0.248 0.000 1.398 351 L CA -1.669 53.294 54.840 0.206 0.000 0.895 351 L CB 0.907 43.097 42.059 0.219 0.000 1.183 351 L HN 0.077 nan 8.230 nan 0.000 0.497 352 P HA 0.166 nan 4.420 nan 0.000 0.271 352 P C -1.307 176.165 177.300 0.287 0.000 1.218 352 P CA 0.304 63.508 63.100 0.174 0.000 0.780 352 P CB 0.952 32.705 31.700 0.088 0.000 0.901 353 Y N -1.859 118.460 120.300 0.033 0.000 2.687 353 Y HA 0.316 4.866 4.550 -0.001 0.000 0.338 353 Y C -1.280 174.636 175.900 0.026 0.000 1.189 353 Y CA -1.456 56.662 58.100 0.031 0.000 1.097 353 Y CB -0.003 38.479 38.460 0.037 0.000 1.342 353 Y HN 0.159 nan 8.280 nan 0.000 0.461 354 D N 2.658 123.091 120.400 0.055 0.000 2.367 354 D HA 0.124 4.763 4.640 -0.001 0.000 0.255 354 D C 0.340 176.587 176.300 -0.089 0.000 1.300 354 D CA 0.222 54.197 54.000 -0.041 0.000 0.959 354 D CB 0.857 41.680 40.800 0.039 0.000 1.064 354 D HN 0.715 nan 8.370 nan 0.000 0.509 355 K N 2.136 122.339 120.400 -0.328 0.000 2.515 355 K HA -0.112 4.208 4.320 -0.001 0.000 0.196 355 K C 1.468 178.045 176.600 -0.039 0.000 1.038 355 K CA 0.619 56.749 56.287 -0.262 0.000 0.967 355 K CB 0.358 32.650 32.500 -0.347 0.000 0.780 355 K HN 0.513 nan 8.250 nan 0.000 0.483 356 Q N 0.223 120.009 119.800 -0.023 0.000 2.354 356 Q HA 0.028 4.368 4.340 -0.001 0.000 0.203 356 Q C -0.060 175.964 176.000 0.040 0.000 0.933 356 Q CA 0.254 56.062 55.803 0.008 0.000 0.901 356 Q CB 0.670 29.406 28.738 -0.003 0.000 1.007 356 Q HN 0.008 nan 8.270 nan 0.000 0.495 357 V N 2.670 122.622 119.914 0.065 0.000 2.408 357 V HA 0.104 4.224 4.120 -0.001 0.000 0.267 357 V C 0.038 176.195 176.094 0.105 0.000 1.047 357 V CA -0.145 62.203 62.300 0.080 0.000 0.937 357 V CB 0.906 32.781 31.823 0.086 0.000 0.999 357 V HN 0.122 nan 8.190 nan 0.000 0.472 358 K N 4.277 124.725 120.400 0.081 0.000 2.126 358 K HA 0.448 4.768 4.320 -0.001 0.000 0.257 358 K C 0.070 176.713 176.600 0.073 0.000 1.007 358 K CA -0.537 55.799 56.287 0.082 0.000 0.928 358 K CB 1.008 33.546 32.500 0.063 0.000 1.013 358 K HN 0.842 nan 8.250 nan 0.000 0.473 359 Q N -0.506 119.334 119.800 0.066 0.000 2.240 359 Q HA 0.431 4.771 4.340 -0.001 0.000 0.260 359 Q C -0.832 175.198 176.000 0.050 0.000 1.018 359 Q CA -1.010 54.825 55.803 0.054 0.000 0.898 359 Q CB 1.247 30.009 28.738 0.041 0.000 1.301 359 Q HN 0.205 nan 8.270 nan 0.000 0.469 360 V N 2.540 122.484 119.914 0.049 0.000 2.488 360 V HA 0.178 4.298 4.120 -0.001 0.000 0.277 360 V C 0.202 176.326 176.094 0.051 0.000 1.046 360 V CA -0.211 62.119 62.300 0.050 0.000 0.986 360 V CB 0.431 32.286 31.823 0.053 0.000 0.989 360 V HN 0.598 nan 8.190 nan 0.000 0.475 361 L N 3.908 125.162 121.223 0.051 0.000 2.400 361 L HA 0.489 4.828 4.340 -0.001 0.000 0.264 361 L C 1.740 178.650 176.870 0.066 0.000 1.061 361 L CA -0.357 54.519 54.840 0.059 0.000 0.799 361 L CB 0.729 42.821 42.059 0.055 0.000 1.240 361 L HN 0.678 nan 8.230 nan 0.000 0.461 362 A N 1.029 123.899 122.820 0.083 0.000 2.024 362 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 362 A C 1.586 179.209 177.584 0.066 0.000 1.164 362 A CA 1.966 54.061 52.037 0.097 0.000 0.643 362 A CB -0.878 18.198 19.000 0.127 0.000 0.806 362 A HN 0.930 nan 8.150 nan 0.000 0.451 363 N N -1.449 117.281 118.700 0.050 0.000 2.461 363 N HA 0.262 5.001 4.740 -0.001 0.000 0.188 363 N C 1.039 176.558 175.510 0.015 0.000 1.134 363 N CA 1.295 54.362 53.050 0.029 0.000 0.878 363 N CB -0.205 38.297 38.487 0.025 0.000 0.972 363 N HN 0.736 nan 8.380 nan 0.000 0.456 364 G N -0.720 108.093 108.800 0.022 0.000 2.234 364 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.235 364 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.235 364 G C 0.055 174.964 174.900 0.015 0.000 0.997 364 G CA 0.289 45.394 45.100 0.010 0.000 0.623 364 G HN 0.495 nan 8.290 nan 0.000 0.514 365 K N 0.296 120.708 120.400 0.020 0.000 2.155 365 K HA 0.588 4.907 4.320 -0.001 0.000 0.237 365 K C 0.171 176.790 176.600 0.032 0.000 1.040 365 K CA -0.526 55.775 56.287 0.023 0.000 0.912 365 K CB 0.479 32.991 32.500 0.020 0.000 1.137 365 K HN -0.038 nan 8.250 nan 0.000 0.498 366 K N 0.453 120.873 120.400 0.034 0.000 2.123 366 K HA 0.553 4.873 4.320 -0.001 0.000 0.259 366 K C 0.022 176.648 176.600 0.043 0.000 0.960 366 K CA -0.528 55.783 56.287 0.040 0.000 0.872 366 K CB 1.716 34.240 32.500 0.040 0.000 1.079 366 K HN 0.890 nan 8.250 nan 0.000 0.440 367 G N 0.865 109.695 108.800 0.050 0.000 2.554 367 G HA2 0.196 4.155 3.960 -0.001 0.000 0.306 367 G HA3 0.196 4.155 3.960 -0.001 0.000 0.306 367 G C -1.421 173.519 174.900 0.067 0.000 1.320 367 G CA -0.685 44.447 45.100 0.054 0.000 0.800 367 G HN 0.391 nan 8.290 nan 0.000 0.481 368 D N -0.470 119.974 120.400 0.073 0.000 2.361 368 D HA 0.420 5.060 4.640 -0.001 0.000 0.239 368 D C -0.064 176.285 176.300 0.082 0.000 1.200 368 D CA 0.271 54.329 54.000 0.097 0.000 0.915 368 D CB 1.372 42.230 40.800 0.097 0.000 1.170 368 D HN 0.069 nan 8.370 nan 0.000 0.444 369 L N 1.349 122.624 121.223 0.087 0.000 2.344 369 L HA 0.303 4.643 4.340 -0.001 0.000 0.272 369 L C 0.559 177.430 176.870 0.003 0.000 1.035 369 L CA -0.355 54.477 54.840 -0.013 0.000 0.807 369 L CB 0.869 42.801 42.059 -0.210 0.000 1.237 369 L HN 0.223 nan 8.230 nan 0.000 0.442 370 N N -0.398 118.298 118.700 -0.007 0.000 2.443 370 N HA 0.797 5.537 4.740 -0.001 0.000 0.293 370 N C -1.178 174.326 175.510 -0.011 0.000 1.159 370 N CA -0.811 52.260 53.050 0.035 0.000 0.904 370 N CB 2.350 40.879 38.487 0.071 0.000 1.214 370 N HN 0.411 nan 8.380 nan 0.000 0.513 371 V N -2.375 117.562 119.914 0.039 0.000 3.126 371 V HA 1.040 5.160 4.120 -0.001 0.000 0.314 371 V C 0.062 176.182 176.094 0.043 0.000 1.138 371 V CA -0.612 61.703 62.300 0.025 0.000 1.034 371 V CB 1.380 33.254 31.823 0.084 0.000 1.075 371 V HN 0.773 nan 8.190 nan 0.000 0.442 372 G N 1.171 109.995 108.800 0.039 0.000 2.559 372 G HA2 0.819 4.778 3.960 -0.001 0.000 0.291 372 G HA3 0.819 4.778 3.960 -0.001 0.000 0.291 372 G C -1.370 173.576 174.900 0.076 0.000 1.424 372 G CA -0.258 44.874 45.100 0.053 0.000 0.786 372 G HN 1.976 nan 8.290 nan 0.000 0.485 373 M N -1.387 118.277 119.600 0.106 0.000 2.895 373 M HA 0.826 5.306 4.480 -0.001 0.000 0.271 373 M C -2.031 174.345 176.300 0.127 0.000 1.174 373 M CA -1.075 54.282 55.300 0.095 0.000 0.816 373 M CB 1.553 34.299 32.600 0.244 0.000 1.647 373 M HN 1.374 nan 8.290 nan 0.000 0.506 374 V N 1.612 121.568 119.914 0.071 0.000 2.686 374 V HA 0.876 4.996 4.120 -0.001 0.000 0.306 374 V C -2.262 173.928 176.094 0.161 0.000 1.065 374 V CA -0.641 61.740 62.300 0.134 0.000 0.894 374 V CB 2.016 33.909 31.823 0.118 0.000 1.004 374 V HN 1.082 nan 8.190 nan 0.000 0.424 375 L N 7.809 129.160 121.223 0.213 0.000 2.343 375 L HA 0.676 5.015 4.340 -0.001 0.000 0.278 375 L C -0.807 176.142 176.870 0.132 0.000 0.996 375 L CA -0.005 54.981 54.840 0.244 0.000 0.831 375 L CB 1.569 43.745 42.059 0.196 0.000 1.232 375 L HN 0.638 nan 8.230 nan 0.000 0.413 376 I N 6.628 127.278 120.570 0.133 0.000 2.307 376 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 376 I C -0.293 175.835 176.117 0.019 0.000 1.054 376 I CA -0.282 61.075 61.300 0.095 0.000 1.218 376 I CB 0.608 38.721 38.000 0.188 0.000 1.398 376 I HN 0.487 nan 8.210 nan 0.000 0.475 377 L N 7.323 128.530 121.223 -0.027 0.000 2.431 377 L HA 0.537 4.877 4.340 -0.001 0.000 0.260 377 L C -2.213 174.553 176.870 -0.174 0.000 1.098 377 L CA -1.921 52.833 54.840 -0.144 0.000 0.800 377 L CB 0.417 42.428 42.059 -0.080 0.000 1.210 377 L HN 0.248 nan 8.230 nan 0.000 0.465 378 P HA 0.032 nan 4.420 nan 0.000 0.272 378 P C -0.861 176.390 177.300 -0.081 0.000 1.230 378 P CA -0.507 62.391 63.100 -0.336 0.000 0.788 378 P CB 0.424 31.655 31.700 -0.782 0.000 0.949 379 E N 0.829 120.985 120.200 -0.074 0.000 2.502 379 E HA 0.110 4.460 4.350 -0.001 0.000 0.261 379 E C 1.025 177.653 176.600 0.046 0.000 0.974 379 E CA 0.995 57.396 56.400 0.002 0.000 0.936 379 E CB -0.562 29.136 29.700 -0.004 0.000 0.926 379 E HN 0.725 nan 8.360 nan 0.000 0.459 380 G N 3.617 112.444 108.800 0.046 0.000 2.336 380 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.233 380 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.233 380 G C -0.029 174.852 174.900 -0.031 0.000 1.053 380 G CA 0.087 45.174 45.100 -0.020 0.000 0.625 380 G HN 0.490 nan 8.290 nan 0.000 0.511 381 F N 2.250 122.150 119.950 -0.083 0.000 2.429 381 F HA 0.664 5.191 4.527 -0.001 0.000 0.348 381 F C 0.940 176.718 175.800 -0.036 0.000 1.109 381 F CA 0.070 58.048 58.000 -0.037 0.000 1.232 381 F CB 0.928 39.920 39.000 -0.015 0.000 1.157 381 F HN 0.218 nan 8.300 nan 0.000 0.564 382 E N 1.022 121.285 120.200 0.104 0.000 2.449 382 E HA 0.380 4.730 4.350 -0.001 0.000 0.278 382 E C -1.663 174.930 176.600 -0.011 0.000 0.992 382 E CA -1.400 55.025 56.400 0.041 0.000 0.807 382 E CB 2.390 32.100 29.700 0.016 0.000 1.350 382 E HN 0.358 nan 8.360 nan 0.000 0.462 383 L N 1.633 122.845 121.223 -0.019 0.000 2.490 383 L HA 0.289 4.629 4.340 -0.001 0.000 0.274 383 L C -0.449 176.393 176.870 -0.047 0.000 1.201 383 L CA 0.343 55.151 54.840 -0.054 0.000 0.869 383 L CB 0.406 42.465 42.059 -0.001 0.000 1.123 383 L HN 0.604 nan 8.230 nan 0.000 0.484 384 A N 7.699 130.472 122.820 -0.079 0.000 2.454 384 A HA 0.459 4.778 4.320 -0.001 0.000 0.260 384 A C -2.219 175.351 177.584 -0.025 0.000 1.106 384 A CA -1.058 50.945 52.037 -0.058 0.000 0.780 384 A CB -0.858 18.094 19.000 -0.079 0.000 1.044 384 A HN 0.697 nan 8.150 nan 0.000 0.498 385 P HA 0.148 nan 4.420 nan 0.000 0.271 385 P C -2.244 175.054 177.300 -0.004 0.000 1.218 385 P CA -1.278 61.820 63.100 -0.002 0.000 0.780 385 P CB 0.388 32.088 31.700 -0.001 0.000 0.901 386 P HA -0.245 nan 4.420 nan 0.000 0.218 386 P C 0.948 178.246 177.300 -0.002 0.000 1.154 386 P CA 2.005 65.103 63.100 -0.003 0.000 0.872 386 P CB -0.358 31.342 31.700 0.000 0.000 0.790 387 D N -1.862 118.538 120.400 0.000 0.000 2.351 387 D HA -0.153 4.487 4.640 -0.001 0.000 0.216 387 D C 1.560 177.860 176.300 -0.001 0.000 0.968 387 D CA 0.888 54.889 54.000 0.001 0.000 0.899 387 D CB -0.461 40.340 40.800 0.002 0.000 0.907 387 D HN 0.069 nan 8.370 nan 0.000 0.514 388 R N 0.043 120.541 120.500 -0.003 0.000 2.365 388 R HA 0.237 4.577 4.340 -0.001 0.000 0.223 388 R C -0.196 176.101 176.300 -0.005 0.000 0.899 388 R CA -0.069 56.028 56.100 -0.004 0.000 1.059 388 R CB 0.687 30.982 30.300 -0.007 0.000 1.086 388 R HN 0.174 nan 8.270 nan 0.000 0.522 389 V N 4.416 124.325 119.914 -0.008 0.000 2.408 389 V HA 0.201 4.320 4.120 -0.001 0.000 0.267 389 V C -2.118 173.974 176.094 -0.003 0.000 1.047 389 V CA -1.795 60.500 62.300 -0.009 0.000 0.937 389 V CB 1.054 32.869 31.823 -0.013 0.000 0.999 389 V HN -0.044 nan 8.190 nan 0.000 0.472 390 P HA 0.052 nan 4.420 nan 0.000 0.265 390 P C 0.839 178.141 177.300 0.003 0.000 1.187 390 P CA 0.242 63.344 63.100 0.004 0.000 0.766 390 P CB 0.763 32.468 31.700 0.008 0.000 0.820 391 A N 3.472 126.294 122.820 0.003 0.000 1.927 391 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 391 A C 2.128 179.715 177.584 0.004 0.000 1.185 391 A CA 2.137 54.175 52.037 0.003 0.000 0.639 391 A CB -1.225 17.777 19.000 0.003 0.000 0.820 391 A HN 0.699 nan 8.150 nan 0.000 0.451 392 E N -0.437 119.767 120.200 0.006 0.000 2.118 392 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 392 E C 1.779 178.385 176.600 0.010 0.000 0.992 392 E CA 1.427 57.832 56.400 0.008 0.000 0.804 392 E CB -0.141 29.564 29.700 0.009 0.000 0.741 392 E HN 0.539 nan 8.360 nan 0.000 0.458 393 I N 1.404 121.979 120.570 0.008 0.000 2.233 393 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 393 I C 2.231 178.354 176.117 0.011 0.000 1.093 393 I CA 1.285 62.590 61.300 0.009 0.000 1.380 393 I CB -1.084 36.917 38.000 0.002 0.000 1.067 393 I HN 0.125 nan 8.210 nan 0.000 0.413 394 K N 0.881 121.284 120.400 0.005 0.000 2.113 394 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 394 K C 1.939 178.542 176.600 0.006 0.000 1.047 394 K CA 1.478 57.765 56.287 -0.000 0.000 0.928 394 K CB -0.152 32.342 32.500 -0.009 0.000 0.716 394 K HN 0.449 nan 8.250 nan 0.000 0.446 395 E N 0.764 120.969 120.200 0.009 0.000 2.110 395 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 395 E C 1.868 178.483 176.600 0.025 0.000 0.988 395 E CA 1.034 57.442 56.400 0.013 0.000 0.804 395 E CB 0.061 29.767 29.700 0.010 0.000 0.745 395 E HN 0.269 nan 8.360 nan 0.000 0.458 396 K N 0.441 120.857 120.400 0.028 0.000 2.103 396 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 396 K C 2.168 178.808 176.600 0.067 0.000 1.052 396 K CA 0.818 57.128 56.287 0.040 0.000 0.945 396 K CB 0.075 32.595 32.500 0.032 0.000 0.722 396 K HN -0.023 nan 8.250 nan 0.000 0.443 397 V N 0.647 120.599 119.914 0.063 0.000 2.358 397 V HA -0.104 4.016 4.120 -0.001 0.000 0.246 397 V C 1.340 177.483 176.094 0.083 0.000 1.047 397 V CA 1.496 63.849 62.300 0.089 0.000 1.035 397 V CB -1.030 30.837 31.823 0.074 0.000 0.658 397 V HN 0.682 nan 8.190 nan 0.000 0.452 398 G N 0.331 109.163 108.800 0.054 0.000 2.642 398 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.231 398 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.231 398 G C 0.040 174.933 174.900 -0.011 0.000 1.338 398 G CA 0.146 45.293 45.100 0.079 0.000 0.883 398 G HN 0.453 nan 8.290 nan 0.000 0.570 399 N N 0.927 119.656 118.700 0.049 0.000 3.245 399 N HA 0.285 5.025 4.740 -0.001 0.000 0.296 399 N C -0.186 175.197 175.510 -0.211 0.000 1.254 399 N CA 0.140 53.151 53.050 -0.065 0.000 1.190 399 N CB -0.725 37.819 38.487 0.096 0.000 1.460 399 N HN 0.460 nan 8.380 nan 0.000 0.538 400 L N 2.165 123.107 121.223 -0.468 0.000 2.346 400 L HA 0.362 4.702 4.340 -0.001 0.000 0.276 400 L C -0.984 175.417 176.870 -0.782 0.000 1.006 400 L CA -0.997 53.466 54.840 -0.629 0.000 0.817 400 L CB 1.552 43.115 42.059 -0.828 0.000 1.272 400 L HN 0.199 nan 8.230 nan 0.000 0.421 401 Y N 1.838 121.879 120.300 -0.431 0.000 2.919 401 Y HA 0.341 4.891 4.550 -0.000 0.000 0.341 401 Y C -0.503 175.257 175.900 -0.232 0.000 1.045 401 Y CA -0.843 57.098 58.100 -0.265 0.000 1.218 401 Y CB 0.053 38.422 38.460 -0.151 0.000 1.137 401 Y HN 0.288 nan 8.280 nan 0.000 0.577 402 Y N 1.645 121.958 120.300 0.022 0.000 2.511 402 Y HA 0.210 4.760 4.550 -0.001 0.000 0.332 402 Y C 0.576 176.506 175.900 0.050 0.000 1.177 402 Y CA -0.184 57.931 58.100 0.026 0.000 1.422 402 Y CB 0.468 38.927 38.460 -0.003 0.000 1.271 402 Y HN 0.423 nan 8.280 nan 0.000 0.550 403 Q N 4.961 124.887 119.800 0.209 0.000 2.423 403 Q HA 0.413 4.752 4.340 -0.001 0.000 0.278 403 Q C -2.690 173.392 176.000 0.137 0.000 1.097 403 Q CA -2.485 53.400 55.803 0.137 0.000 0.809 403 Q CB 2.632 31.421 28.738 0.085 0.000 1.391 403 Q HN 0.346 nan 8.270 nan 0.000 0.428 404 P HA -0.065 nan 4.420 nan 0.000 0.275 404 P C -0.213 177.180 177.300 0.154 0.000 1.228 404 P CA 0.026 63.206 63.100 0.132 0.000 0.786 404 P CB 0.754 32.515 31.700 0.102 0.000 0.927 405 Y N 2.505 122.844 120.300 0.065 0.000 2.193 405 Y HA -0.191 4.358 4.550 -0.000 0.000 0.285 405 Y C 1.179 177.115 175.900 0.060 0.000 1.166 405 Y CA 2.236 60.376 58.100 0.067 0.000 1.181 405 Y CB 0.177 38.678 38.460 0.068 0.000 0.976 405 Y HN 0.573 nan 8.280 nan 0.000 0.520 406 S N -3.493 112.312 115.700 0.176 0.000 2.588 406 S HA 0.353 4.823 4.470 -0.001 0.000 0.269 406 S C -2.418 172.236 174.600 0.091 0.000 1.157 406 S CA -1.045 57.211 58.200 0.094 0.000 0.824 406 S CB 1.695 64.974 63.200 0.131 0.000 1.126 406 S HN -0.215 nan 8.310 nan 0.000 0.464 407 P HA 0.000 nan 4.420 nan 0.000 0.221 407 P C 0.409 177.744 177.300 0.058 0.000 1.145 407 P CA 1.233 64.364 63.100 0.052 0.000 0.795 407 P CB 0.007 31.729 31.700 0.036 0.000 0.775 408 E N -1.385 118.856 120.200 0.068 0.000 2.479 408 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 408 E C 0.410 177.055 176.600 0.076 0.000 1.049 408 E CA 0.386 56.824 56.400 0.064 0.000 0.870 408 E CB -0.181 29.556 29.700 0.061 0.000 0.944 408 E HN 0.370 nan 8.360 nan 0.000 0.492 409 Q N 0.082 119.942 119.800 0.100 0.000 2.831 409 Q HA 0.261 4.601 4.340 -0.001 0.000 0.366 409 Q C 0.207 176.270 176.000 0.106 0.000 0.899 409 Q CA -0.121 55.745 55.803 0.106 0.000 0.987 409 Q CB 0.817 29.643 28.738 0.147 0.000 1.382 409 Q HN 0.011 nan 8.270 nan 0.000 0.403 410 K N 0.720 121.167 120.400 0.080 0.000 2.362 410 K HA -0.103 4.216 4.320 -0.001 0.000 0.200 410 K C 1.321 177.965 176.600 0.072 0.000 1.046 410 K CA 0.930 57.261 56.287 0.073 0.000 0.952 410 K CB 0.164 32.695 32.500 0.053 0.000 0.753 410 K HN 0.423 nan 8.250 nan 0.000 0.466 411 N N 0.859 119.602 118.700 0.072 0.000 2.398 411 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 411 N C 0.177 175.723 175.510 0.060 0.000 1.122 411 N CA 0.377 53.469 53.050 0.071 0.000 0.866 411 N CB 0.209 38.735 38.487 0.066 0.000 0.970 411 N HN 0.126 nan 8.380 nan 0.000 0.462 412 I N 1.655 122.272 120.570 0.078 0.000 2.355 412 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 412 I C -0.518 175.686 176.117 0.145 0.000 0.999 412 I CA -0.676 60.676 61.300 0.087 0.000 1.163 412 I CB 1.516 39.542 38.000 0.043 0.000 1.316 412 I HN -0.172 nan 8.210 nan 0.000 0.454 413 L N 7.242 128.541 121.223 0.128 0.000 2.334 413 L HA 0.772 5.111 4.340 -0.001 0.000 0.273 413 L C -0.274 176.718 176.870 0.203 0.000 1.013 413 L CA -1.007 53.921 54.840 0.147 0.000 0.816 413 L CB 1.990 44.082 42.059 0.055 0.000 1.278 413 L HN 0.385 nan 8.230 nan 0.000 0.431 414 V N 0.692 120.745 119.914 0.230 0.000 3.102 414 V HA 0.881 5.000 4.120 -0.001 0.000 0.312 414 V C -0.988 175.243 176.094 0.229 0.000 1.135 414 V CA -0.747 61.687 62.300 0.224 0.000 1.022 414 V CB 2.269 34.204 31.823 0.187 0.000 1.056 414 V HN 0.529 nan 8.190 nan 0.000 0.436 415 V N 0.995 121.016 119.914 0.178 0.000 3.147 415 V HA 0.970 5.090 4.120 -0.001 0.000 0.299 415 V C 0.069 176.184 176.094 0.036 0.000 1.302 415 V CA 0.811 63.161 62.300 0.082 0.000 1.015 415 V CB 1.714 33.565 31.823 0.047 0.000 1.086 415 V HN 2.662 nan 8.190 nan 0.000 0.437 416 G N 4.994 113.779 108.800 -0.024 0.000 2.515 416 G HA2 0.102 4.062 3.960 -0.001 0.000 0.686 416 G HA3 0.102 4.062 3.960 -0.001 0.000 0.686 416 G C -3.172 171.714 174.900 -0.024 0.000 1.274 416 G CA -0.280 44.812 45.100 -0.013 0.000 0.874 416 G HN 0.882 nan 8.290 nan 0.000 0.631 417 P HA 0.557 nan 4.420 nan 0.000 0.280 417 P C -0.005 177.303 177.300 0.013 0.000 1.244 417 P CA -0.021 63.102 63.100 0.038 0.000 0.784 417 P CB 1.472 33.242 31.700 0.118 0.000 0.913 418 V N -0.322 119.618 119.914 0.043 0.000 3.078 418 V HA 0.569 4.689 4.120 -0.001 0.000 0.311 418 V C -2.987 173.221 176.094 0.189 0.000 1.138 418 V CA -3.301 59.050 62.300 0.086 0.000 1.007 418 V CB 1.502 33.300 31.823 -0.042 0.000 1.045 418 V HN 0.212 nan 8.190 nan 0.000 0.432 419 P HA 0.178 nan 4.420 nan 0.000 0.262 419 P C 1.042 178.489 177.300 0.245 0.000 1.199 419 P CA 0.804 64.030 63.100 0.210 0.000 0.763 419 P CB 0.772 32.568 31.700 0.160 0.000 0.790 420 G N 4.013 112.942 108.800 0.215 0.000 2.443 420 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 420 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 420 G C 1.366 176.436 174.900 0.285 0.000 1.131 420 G CA 0.271 45.552 45.100 0.303 0.000 0.775 420 G HN 0.449 nan 8.290 nan 0.000 0.547 421 K N 0.489 121.005 120.400 0.193 0.000 2.103 421 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 421 K C 2.239 178.822 176.600 -0.028 0.000 1.048 421 K CA 1.681 58.013 56.287 0.074 0.000 0.930 421 K CB -0.118 32.413 32.500 0.052 0.000 0.716 421 K HN 0.354 nan 8.250 nan 0.000 0.444 422 K N -1.195 119.142 120.400 -0.104 0.000 2.365 422 K HA 0.006 4.326 4.320 -0.001 0.000 0.195 422 K C 0.081 176.366 176.600 -0.526 0.000 1.079 422 K CA 0.153 56.215 56.287 -0.375 0.000 0.979 422 K CB 0.490 32.632 32.500 -0.598 0.000 0.929 422 K HN 0.073 nan 8.250 nan 0.000 0.523 423 Y N 0.733 121.084 120.300 0.084 0.000 2.734 423 Y HA 0.159 4.709 4.550 -0.001 0.000 0.278 423 Y C 1.296 177.270 175.900 0.124 0.000 1.108 423 Y CA -0.420 57.733 58.100 0.088 0.000 1.211 423 Y CB 0.722 39.226 38.460 0.073 0.000 1.182 423 Y HN 0.077 nan 8.280 nan 0.000 0.547 424 S N -1.009 114.825 115.700 0.223 0.000 2.474 424 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 424 S C 0.590 175.301 174.600 0.186 0.000 0.997 424 S CA 0.546 58.893 58.200 0.245 0.000 0.949 424 S CB 0.112 63.429 63.200 0.195 0.000 0.766 424 S HN 0.569 nan 8.310 nan 0.000 0.517 425 E N -0.064 120.231 120.200 0.159 0.000 2.248 425 E HA 0.641 4.991 4.350 -0.001 0.000 0.267 425 E C -1.316 175.387 176.600 0.173 0.000 0.877 425 E CA -0.713 55.764 56.400 0.127 0.000 0.759 425 E CB 1.347 31.091 29.700 0.074 0.000 1.182 425 E HN 0.316 nan 8.360 nan 0.000 0.418 426 M N 2.529 122.220 119.600 0.152 0.000 2.550 426 M HA 0.462 4.941 4.480 -0.001 0.000 0.292 426 M C -1.361 175.008 176.300 0.115 0.000 1.221 426 M CA -1.144 54.268 55.300 0.188 0.000 0.873 426 M CB 2.533 35.277 32.600 0.240 0.000 1.727 426 M HN 0.240 nan 8.290 nan 0.000 0.459 427 V N 2.351 122.349 119.914 0.141 0.000 2.487 427 V HA 0.550 4.669 4.120 -0.001 0.000 0.298 427 V C -0.799 175.329 176.094 0.057 0.000 1.028 427 V CA -0.759 61.578 62.300 0.061 0.000 0.860 427 V CB 2.018 33.873 31.823 0.055 0.000 0.991 427 V HN 0.628 nan 8.190 nan 0.000 0.427 428 V N 7.044 126.878 119.914 -0.134 0.000 2.384 428 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 428 V C -2.324 173.581 176.094 -0.315 0.000 1.020 428 V CA -1.899 60.166 62.300 -0.393 0.000 0.850 428 V CB 2.081 33.529 31.823 -0.626 0.000 0.987 428 V HN 0.733 nan 8.190 nan 0.000 0.436 429 P HA 0.389 nan 4.420 nan 0.000 0.287 429 P C -1.037 176.071 177.300 -0.320 0.000 1.307 429 P CA -0.107 62.857 63.100 -0.226 0.000 0.777 429 P CB 1.165 32.804 31.700 -0.101 0.000 0.883 430 I N 4.824 125.076 120.570 -0.530 0.000 2.441 430 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 430 I C 0.245 176.110 176.117 -0.420 0.000 0.994 430 I CA -1.177 59.773 61.300 -0.584 0.000 1.144 430 I CB 1.851 39.250 38.000 -1.001 0.000 1.314 430 I HN 0.243 nan 8.210 nan 0.000 0.445 431 L N 6.549 127.682 121.223 -0.149 0.000 2.280 431 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 431 L C 0.502 177.364 176.870 -0.013 0.000 1.023 431 L CA 0.010 54.828 54.840 -0.036 0.000 0.819 431 L CB 1.143 43.173 42.059 -0.047 0.000 1.212 431 L HN 0.731 nan 8.230 nan 0.000 0.420 432 S N 6.369 122.097 115.700 0.046 0.000 2.585 432 S HA 0.594 5.064 4.470 -0.001 0.000 0.273 432 S C -2.367 171.986 174.600 -0.412 0.000 1.339 432 S CA -0.869 57.128 58.200 -0.338 0.000 1.028 432 S CB 0.456 63.564 63.200 -0.154 0.000 0.906 432 S HN 0.643 nan 8.310 nan 0.000 0.528 433 P HA 0.356 nan 4.420 nan 0.000 0.282 433 P C -1.202 175.956 177.300 -0.236 0.000 1.287 433 P CA -0.277 62.600 63.100 -0.371 0.000 0.792 433 P CB 0.486 31.944 31.700 -0.405 0.000 1.163 434 D N -0.556 119.751 120.400 -0.155 0.000 2.469 434 D HA 0.275 4.915 4.640 -0.001 0.000 0.251 434 D C -2.010 174.229 176.300 -0.102 0.000 1.173 434 D CA -2.412 51.533 54.000 -0.092 0.000 0.882 434 D CB 1.077 41.850 40.800 -0.044 0.000 1.129 434 D HN -0.055 nan 8.370 nan 0.000 0.549 435 P HA -0.082 nan 4.420 nan 0.000 0.222 435 P C 0.872 178.130 177.300 -0.069 0.000 1.142 435 P CA 0.870 63.848 63.100 -0.203 0.000 0.788 435 P CB 0.365 31.729 31.700 -0.561 0.000 0.767 436 A N -1.044 121.773 122.820 -0.005 0.000 2.067 436 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 436 A C 2.184 179.769 177.584 0.003 0.000 1.156 436 A CA 1.294 53.346 52.037 0.026 0.000 0.683 436 A CB -0.643 18.387 19.000 0.050 0.000 0.808 436 A HN 0.152 nan 8.150 nan 0.000 0.455 437 K N -0.789 119.601 120.400 -0.016 0.000 2.214 437 K HA 0.034 4.354 4.320 -0.001 0.000 0.210 437 K C 0.184 176.768 176.600 -0.026 0.000 1.036 437 K CA 0.081 56.358 56.287 -0.018 0.000 0.958 437 K CB 0.052 32.538 32.500 -0.023 0.000 0.973 437 K HN 0.308 nan 8.250 nan 0.000 0.466 438 N N 2.074 120.747 118.700 -0.044 0.000 2.482 438 N HA 0.016 4.755 4.740 -0.001 0.000 0.242 438 N C -0.077 175.406 175.510 -0.045 0.000 1.100 438 N CA 0.170 53.194 53.050 -0.044 0.000 0.946 438 N CB 0.990 39.439 38.487 -0.063 0.000 1.227 438 N HN 0.114 nan 8.380 nan 0.000 0.508 439 K N 2.058 122.443 120.400 -0.025 0.000 2.515 439 K HA 0.030 4.350 4.320 -0.001 0.000 0.196 439 K C 0.573 177.167 176.600 -0.011 0.000 1.038 439 K CA 0.278 56.555 56.287 -0.018 0.000 0.967 439 K CB 0.186 32.684 32.500 -0.004 0.000 0.780 439 K HN 0.524 nan 8.250 nan 0.000 0.483 440 N N 1.016 119.711 118.700 -0.008 0.000 2.494 440 N HA -0.057 4.683 4.740 -0.001 0.000 0.182 440 N C 0.763 176.289 175.510 0.026 0.000 1.076 440 N CA 0.321 53.378 53.050 0.011 0.000 0.908 440 N CB 0.287 38.781 38.487 0.012 0.000 0.967 440 N HN 0.072 nan 8.380 nan 0.000 0.449 441 V N -2.818 117.093 119.914 -0.005 0.000 2.881 441 V HA 0.769 4.889 4.120 -0.001 0.000 0.316 441 V C 0.232 176.304 176.094 -0.037 0.000 1.070 441 V CA -0.704 61.613 62.300 0.028 0.000 0.976 441 V CB 2.000 33.793 31.823 -0.050 0.000 1.038 441 V HN -0.088 nan 8.190 nan 0.000 0.446 442 S N 0.734 116.455 115.700 0.035 0.000 2.732 442 S HA 0.658 5.128 4.470 -0.001 0.000 0.293 442 S C -1.091 173.392 174.600 -0.195 0.000 1.159 442 S CA -0.614 57.477 58.200 -0.182 0.000 0.847 442 S CB 1.533 64.709 63.200 -0.040 0.000 1.169 442 S HN 0.685 nan 8.310 nan 0.000 0.501 443 Y N 2.260 122.604 120.300 0.073 0.000 2.851 443 Y HA 0.381 4.931 4.550 -0.001 0.000 0.369 443 Y C 0.189 176.076 175.900 -0.021 0.000 1.226 443 Y CA -0.184 57.947 58.100 0.051 0.000 1.949 443 Y CB -0.895 37.578 38.460 0.022 0.000 2.059 443 Y HN 0.198 nan 8.280 nan 0.000 0.420 444 L N 0.322 121.517 121.223 -0.046 0.000 2.347 444 L HA 0.528 4.868 4.340 -0.001 0.000 0.268 444 L C 0.073 176.757 176.870 -0.309 0.000 1.019 444 L CA -1.542 53.126 54.840 -0.286 0.000 0.806 444 L CB 1.320 42.998 42.059 -0.634 0.000 1.339 444 L HN 0.056 nan 8.230 nan 0.000 0.463 445 K N 0.520 120.737 120.400 -0.304 0.000 2.234 445 K HA 0.371 4.690 4.320 -0.001 0.000 0.277 445 K C -1.737 174.695 176.600 -0.281 0.000 1.038 445 K CA -0.283 55.895 56.287 -0.182 0.000 0.888 445 K CB 0.539 32.972 32.500 -0.113 0.000 1.091 445 K HN 0.323 nan 8.250 nan 0.000 0.467 446 Y N 4.508 124.763 120.300 -0.074 0.000 2.446 446 Y HA 0.388 4.937 4.550 -0.001 0.000 0.338 446 Y C -2.008 173.774 175.900 -0.197 0.000 1.055 446 Y CA -2.324 55.703 58.100 -0.120 0.000 1.101 446 Y CB 1.604 39.973 38.460 -0.152 0.000 1.221 446 Y HN 0.592 nan 8.280 nan 0.000 0.460 447 P HA 0.450 nan 4.420 nan 0.000 0.282 447 P C -0.959 176.050 177.300 -0.484 0.000 1.259 447 P CA -0.199 62.732 63.100 -0.281 0.000 0.826 447 P CB 2.004 33.531 31.700 -0.288 0.000 1.064 448 I N 1.631 121.845 120.570 -0.593 0.000 2.569 448 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 448 I C -0.767 175.023 176.117 -0.545 0.000 1.088 448 I CA -0.887 60.113 61.300 -0.500 0.000 1.047 448 I CB 1.793 39.641 38.000 -0.255 0.000 1.237 448 I HN 0.257 nan 8.210 nan 0.000 0.421 449 Y N 5.618 125.938 120.300 0.032 0.000 2.429 449 Y HA 0.608 5.158 4.550 -0.001 0.000 0.342 449 Y C -0.596 175.395 175.900 0.151 0.000 1.004 449 Y CA -1.003 57.136 58.100 0.064 0.000 1.075 449 Y CB 1.712 40.186 38.460 0.024 0.000 1.214 449 Y HN 0.350 nan 8.280 nan 0.000 0.455 450 F N 1.015 121.039 119.950 0.124 0.000 2.578 450 F HA 0.840 5.367 4.527 -0.001 0.000 0.311 450 F C -0.551 175.272 175.800 0.037 0.000 1.094 450 F CA -1.101 56.936 58.000 0.063 0.000 0.923 450 F CB 2.193 41.202 39.000 0.015 0.000 1.230 450 F HN 0.533 nan 8.300 nan 0.000 0.450 451 G N 2.514 110.754 108.800 -0.934 0.000 2.702 451 G HA2 0.538 4.498 3.960 -0.001 0.000 0.295 451 G HA3 0.538 4.498 3.960 -0.001 0.000 0.295 451 G C -1.109 173.212 174.900 -0.965 0.000 1.446 451 G CA -0.657 44.023 45.100 -0.701 0.000 0.983 451 G HN 1.026 nan 8.290 nan 0.000 0.520 452 G N 0.923 109.191 108.800 -0.887 0.000 2.416 452 G HA2 0.559 4.518 3.960 -0.001 0.000 0.324 452 G HA3 0.559 4.518 3.960 -0.001 0.000 0.324 452 G C -0.869 174.002 174.900 -0.049 0.000 1.194 452 G CA -0.360 44.521 45.100 -0.366 0.000 0.922 452 G HN 0.485 nan 8.290 nan 0.000 0.467 453 Q N 0.800 120.633 119.800 0.054 0.000 2.356 453 Q HA 0.467 4.807 4.340 -0.001 0.000 0.270 453 Q C -0.703 175.248 176.000 -0.082 0.000 1.058 453 Q CA -0.720 55.096 55.803 0.022 0.000 0.802 453 Q CB 2.485 31.140 28.738 -0.137 0.000 1.303 453 Q HN 0.860 nan 8.270 nan 0.000 0.444 454 R N 0.984 121.407 120.500 -0.128 0.000 2.564 454 R HA 0.796 5.136 4.340 -0.001 0.000 0.284 454 R C -0.399 175.793 176.300 -0.179 0.000 1.031 454 R CA -0.072 55.909 56.100 -0.199 0.000 0.904 454 R CB 1.116 31.211 30.300 -0.340 0.000 1.199 454 R HN 0.682 nan 8.270 nan 0.000 0.443 455 G N 2.445 111.153 108.800 -0.153 0.000 2.675 455 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 455 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 455 G C -1.033 173.880 174.900 0.021 0.000 1.215 455 G CA -0.919 44.140 45.100 -0.068 0.000 0.777 455 G HN 0.722 nan 8.290 nan 0.000 0.638 456 R N 0.320 120.833 120.500 0.021 0.000 2.590 456 R HA 0.457 4.796 4.340 -0.001 0.000 0.274 456 R C 1.392 177.676 176.300 -0.027 0.000 1.061 456 R CA 0.437 56.537 56.100 -0.001 0.000 1.081 456 R CB 0.483 30.770 30.300 -0.021 0.000 0.984 456 R HN 0.957 nan 8.270 nan 0.000 0.448 457 G N 0.840 109.505 108.800 -0.224 0.000 2.621 457 G HA2 0.015 3.975 3.960 -0.001 0.000 0.271 457 G HA3 0.015 3.975 3.960 -0.001 0.000 0.271 457 G C 0.053 174.722 174.900 -0.385 0.000 1.236 457 G CA -0.382 44.370 45.100 -0.580 0.000 0.958 457 G HN 0.507 nan 8.290 nan 0.000 0.512 458 Q N -1.865 117.714 119.800 -0.367 0.000 2.396 458 Q HA 0.322 4.661 4.340 -0.001 0.000 0.209 458 Q C 0.484 176.326 176.000 -0.263 0.000 0.906 458 Q CA 0.110 55.769 55.803 -0.240 0.000 0.927 458 Q CB 0.977 29.619 28.738 -0.161 0.000 1.069 458 Q HN 0.320 nan 8.270 nan 0.000 0.523 459 V N -0.333 119.366 119.914 -0.358 0.000 3.012 459 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 459 V C -1.695 174.165 176.094 -0.391 0.000 1.166 459 V CA -1.059 61.071 62.300 -0.285 0.000 0.974 459 V CB 1.415 33.144 31.823 -0.157 0.000 1.040 459 V HN 0.110 nan 8.190 nan 0.000 0.428 460 Y N 4.648 124.872 120.300 -0.127 0.000 2.392 460 Y HA 0.473 5.023 4.550 -0.001 0.000 0.323 460 Y C -1.398 174.339 175.900 -0.272 0.000 1.291 460 Y CA -1.511 56.462 58.100 -0.212 0.000 1.345 460 Y CB 0.661 39.024 38.460 -0.162 0.000 1.320 460 Y HN 0.443 nan 8.280 nan 0.000 0.518 461 P HA -0.188 nan 4.420 nan 0.000 0.216 461 P C 0.504 177.728 177.300 -0.127 0.000 1.150 461 P CA 2.020 64.971 63.100 -0.249 0.000 0.843 461 P CB 0.100 31.564 31.700 -0.392 0.000 0.787 462 D N -2.218 118.129 120.400 -0.089 0.000 2.328 462 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 462 D C 1.394 177.675 176.300 -0.031 0.000 1.066 462 D CA 0.551 54.514 54.000 -0.060 0.000 0.861 462 D CB -0.835 39.927 40.800 -0.063 0.000 0.912 462 D HN 0.249 nan 8.370 nan 0.000 0.521 463 G N 0.126 108.916 108.800 -0.016 0.000 2.217 463 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.246 463 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.246 463 G C 0.280 175.191 174.900 0.018 0.000 0.990 463 G CA 0.084 45.178 45.100 -0.010 0.000 0.627 463 G HN 0.464 nan 8.290 nan 0.000 0.522 464 K N 1.411 121.849 120.400 0.064 0.000 2.355 464 K HA 0.352 4.672 4.320 -0.001 0.000 0.270 464 K C 0.898 177.611 176.600 0.189 0.000 1.003 464 K CA 0.394 56.741 56.287 0.100 0.000 0.957 464 K CB 0.471 33.012 32.500 0.068 0.000 0.939 464 K HN 0.580 nan 8.250 nan 0.000 0.482 465 K N 0.097 120.572 120.400 0.125 0.000 2.087 465 K HA 0.256 4.576 4.320 -0.001 0.000 0.255 465 K C -0.091 176.660 176.600 0.251 0.000 0.988 465 K CA -0.819 55.518 56.287 0.083 0.000 0.915 465 K CB 1.298 33.748 32.500 -0.083 0.000 1.043 465 K HN 0.593 nan 8.250 nan 0.000 0.457 466 S N 0.015 115.803 115.700 0.147 0.000 2.738 466 S HA 0.081 4.551 4.470 -0.001 0.000 0.284 466 S C 0.651 175.408 174.600 0.261 0.000 1.146 466 S CA -0.677 57.669 58.200 0.242 0.000 0.997 466 S CB 0.693 63.868 63.200 -0.043 0.000 1.081 466 S HN 0.850 nan 8.310 nan 0.000 0.553 467 N N -0.024 118.819 118.700 0.239 0.000 2.383 467 N HA -0.011 4.729 4.740 -0.001 0.000 0.192 467 N C -0.079 175.542 175.510 0.185 0.000 1.141 467 N CA 0.023 53.212 53.050 0.233 0.000 0.851 467 N CB -0.777 37.779 38.487 0.114 0.000 0.976 467 N HN 0.570 nan 8.380 nan 0.000 0.465 468 N N 0.017 118.798 118.700 0.134 0.000 2.714 468 N HA 0.126 4.866 4.740 -0.001 0.000 0.298 468 N C -1.219 174.334 175.510 0.072 0.000 1.298 468 N CA -0.092 53.007 53.050 0.081 0.000 1.007 468 N CB 0.117 38.621 38.487 0.028 0.000 1.318 468 N HN 0.219 nan 8.380 nan 0.000 0.516 469 T N -1.411 113.225 114.554 0.138 0.000 2.665 469 T HA 0.445 4.795 4.350 -0.001 0.000 0.303 469 T C -1.016 173.779 174.700 0.157 0.000 1.334 469 T CA -0.636 61.514 62.100 0.082 0.000 1.011 469 T CB 0.442 69.300 68.868 -0.017 0.000 1.573 469 T HN -0.020 nan 8.240 nan 0.000 0.492 470 I N 2.271 122.880 120.570 0.065 0.000 2.529 470 I HA 0.303 4.473 4.170 -0.001 0.000 0.284 470 I C -0.861 175.271 176.117 0.025 0.000 1.082 470 I CA -0.335 61.023 61.300 0.097 0.000 1.406 470 I CB 0.472 38.492 38.000 0.033 0.000 1.405 470 I HN 0.514 nan 8.210 nan 0.000 0.548 471 Y N 4.868 125.177 120.300 0.014 0.000 2.335 471 Y HA 0.366 4.916 4.550 -0.001 0.000 0.338 471 Y C 0.223 176.127 175.900 0.007 0.000 0.977 471 Y CA -0.796 57.314 58.100 0.016 0.000 1.114 471 Y CB 1.015 39.493 38.460 0.030 0.000 1.182 471 Y HN 0.490 nan 8.280 nan 0.000 0.463 472 N N 1.416 120.146 118.700 0.051 0.000 2.430 472 N HA 0.568 5.307 4.740 -0.001 0.000 0.298 472 N C -0.645 174.892 175.510 0.045 0.000 1.130 472 N CA -0.795 52.276 53.050 0.036 0.000 0.894 472 N CB 1.802 40.286 38.487 -0.004 0.000 1.209 472 N HN 0.674 nan 8.380 nan 0.000 0.503 473 A N 0.487 123.327 122.820 0.033 0.000 2.546 473 A HA 0.107 4.426 4.320 -0.001 0.000 0.243 473 A C 1.318 178.915 177.584 0.022 0.000 1.063 473 A CA -0.005 52.049 52.037 0.029 0.000 0.757 473 A CB -0.108 18.903 19.000 0.018 0.000 0.991 473 A HN 0.744 nan 8.150 nan 0.000 0.503 474 S N 1.573 117.289 115.700 0.027 0.000 2.489 474 S HA 0.404 4.874 4.470 -0.001 0.000 0.228 474 S C 0.669 175.276 174.600 0.012 0.000 0.995 474 S CA 0.688 58.900 58.200 0.019 0.000 0.934 474 S CB -0.334 62.881 63.200 0.026 0.000 0.771 474 S HN 2.089 nan 8.310 nan 0.000 0.522 475 A N 0.036 122.863 122.820 0.012 0.000 2.608 475 A HA 0.784 5.103 4.320 -0.001 0.000 0.292 475 A C -0.592 176.997 177.584 0.007 0.000 1.066 475 A CA -0.511 51.531 52.037 0.008 0.000 0.676 475 A CB 0.403 19.408 19.000 0.008 0.000 1.277 475 A HN 0.878 nan 8.150 nan 0.000 0.413 476 A N -0.145 122.678 122.820 0.005 0.000 2.371 476 A HA 0.826 5.145 4.320 -0.001 0.000 0.257 476 A C 0.788 178.374 177.584 0.004 0.000 1.089 476 A CA 0.752 52.791 52.037 0.004 0.000 0.794 476 A CB 0.156 19.157 19.000 0.002 0.000 1.029 476 A HN 2.774 nan 8.150 nan 0.000 0.488 477 G N 0.409 109.210 108.800 0.003 0.000 2.343 477 G HA2 0.387 4.347 3.960 -0.001 0.000 0.289 477 G HA3 0.387 4.347 3.960 -0.001 0.000 0.289 477 G C -1.186 173.715 174.900 0.002 0.000 1.295 477 G CA -0.432 44.670 45.100 0.003 0.000 0.869 477 G HN 0.835 nan 8.290 nan 0.000 0.522 478 K N 0.151 120.552 120.400 0.002 0.000 2.206 478 K HA 0.632 4.951 4.320 -0.001 0.000 0.264 478 K C -0.058 176.543 176.600 0.001 0.000 0.967 478 K CA -0.841 55.446 56.287 0.001 0.000 0.844 478 K CB 1.072 33.572 32.500 0.000 0.000 1.099 478 K HN 0.377 nan 8.250 nan 0.000 0.441 479 I N 6.123 126.692 120.570 -0.001 0.000 2.471 479 I HA -0.061 4.108 4.170 -0.001 0.000 0.294 479 I C 1.383 177.501 176.117 0.000 0.000 1.123 479 I CA -0.226 61.073 61.300 -0.001 0.000 1.336 479 I CB 0.638 38.633 38.000 -0.009 0.000 1.430 479 I HN 0.530 nan 8.210 nan 0.000 0.533 480 V N 3.384 123.300 119.914 0.004 0.000 3.541 480 V HA 0.486 4.606 4.120 -0.001 0.000 0.267 480 V C 0.752 176.851 176.094 0.008 0.000 1.213 480 V CA 0.534 62.838 62.300 0.005 0.000 1.149 480 V CB -0.541 31.286 31.823 0.007 0.000 0.822 480 V HN 0.741 nan 8.190 nan 0.000 0.462 481 A N -0.142 122.684 122.820 0.010 0.000 2.590 481 A HA 0.781 5.101 4.320 -0.001 0.000 0.296 481 A C -1.332 176.266 177.584 0.023 0.000 1.050 481 A CA -0.473 51.573 52.037 0.016 0.000 0.697 481 A CB 1.116 20.128 19.000 0.020 0.000 1.277 481 A HN 0.265 nan 8.150 nan 0.000 0.411 482 I N 1.655 122.244 120.570 0.032 0.000 2.500 482 I HA 0.544 4.713 4.170 -0.001 0.000 0.286 482 I C -0.063 176.112 176.117 0.097 0.000 1.063 482 I CA -0.284 61.048 61.300 0.054 0.000 1.062 482 I CB 2.294 40.302 38.000 0.012 0.000 1.223 482 I HN 0.712 nan 8.210 nan 0.000 0.435 483 T N 4.209 118.838 114.554 0.125 0.000 2.907 483 T HA 0.774 5.124 4.350 -0.001 0.000 0.290 483 T C -0.541 174.237 174.700 0.130 0.000 1.066 483 T CA -0.439 61.728 62.100 0.111 0.000 1.012 483 T CB 1.717 70.619 68.868 0.057 0.000 1.184 483 T HN 0.591 nan 8.240 nan 0.000 0.522 484 A N 2.516 125.359 122.820 0.040 0.000 2.440 484 A HA 0.480 4.800 4.320 -0.001 0.000 0.251 484 A C 1.152 178.683 177.584 -0.089 0.000 1.089 484 A CA -0.421 51.560 52.037 -0.094 0.000 0.779 484 A CB 0.119 19.049 19.000 -0.117 0.000 1.022 484 A HN 0.880 nan 8.150 nan 0.000 0.492 485 L N 2.689 123.821 121.223 -0.153 0.000 2.044 485 L HA 0.082 4.422 4.340 -0.001 0.000 0.205 485 L C 1.234 178.049 176.870 -0.091 0.000 1.075 485 L CA 2.393 57.176 54.840 -0.094 0.000 0.747 485 L CB -0.165 41.829 42.059 -0.107 0.000 0.903 485 L HN 0.655 nan 8.230 nan 0.000 0.435 486 S N -1.210 114.412 115.700 -0.129 0.000 2.478 486 S HA 0.192 4.662 4.470 -0.001 0.000 0.312 486 S C 0.809 175.348 174.600 -0.101 0.000 1.094 486 S CA -0.579 57.563 58.200 -0.097 0.000 1.081 486 S CB 1.100 64.245 63.200 -0.093 0.000 1.007 486 S HN 0.391 nan 8.310 nan 0.000 0.475 487 E N 3.139 123.298 120.200 -0.068 0.000 2.085 487 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 487 E C 0.896 177.460 176.600 -0.060 0.000 0.994 487 E CA 1.214 57.580 56.400 -0.058 0.000 0.801 487 E CB 0.111 29.789 29.700 -0.037 0.000 0.743 487 E HN 0.485 nan 8.360 nan 0.000 0.453 488 K N -0.603 119.764 120.400 -0.056 0.000 2.370 488 K HA 0.081 4.400 4.320 -0.001 0.000 0.194 488 K C 1.423 177.988 176.600 -0.059 0.000 1.070 488 K CA 0.186 56.443 56.287 -0.049 0.000 0.998 488 K CB 0.580 33.059 32.500 -0.034 0.000 0.911 488 K HN -0.039 nan 8.250 nan 0.000 0.533 489 K N 0.544 120.900 120.400 -0.072 0.000 2.353 489 K HA 0.182 4.502 4.320 -0.001 0.000 0.195 489 K C 0.907 177.437 176.600 -0.116 0.000 1.031 489 K CA 0.431 56.673 56.287 -0.076 0.000 1.079 489 K CB 0.789 33.252 32.500 -0.060 0.000 0.857 489 K HN 0.271 nan 8.250 nan 0.000 0.535 490 G N 0.380 109.077 108.800 -0.173 0.000 2.548 490 G HA2 0.169 4.129 3.960 -0.001 0.000 0.208 490 G HA3 0.169 4.129 3.960 -0.001 0.000 0.208 490 G C 0.045 174.709 174.900 -0.394 0.000 1.308 490 G CA -0.123 44.801 45.100 -0.294 0.000 0.924 490 G HN 0.638 nan 8.290 nan 0.000 0.540 491 G N -2.599 105.852 108.800 -0.582 0.000 2.781 491 G HA2 0.464 4.423 3.960 -0.001 0.000 0.683 491 G HA3 0.464 4.423 3.960 -0.001 0.000 0.683 491 G C -0.526 173.890 174.900 -0.807 0.000 1.390 491 G CA 0.319 45.122 45.100 -0.495 0.000 0.850 491 G HN 1.910 nan 8.290 nan 0.000 0.557 492 F N -0.504 119.408 119.950 -0.064 0.000 2.643 492 F HA 0.689 5.216 4.527 -0.000 0.000 0.314 492 F C 0.198 175.977 175.800 -0.035 0.000 1.096 492 F CA -0.886 57.088 58.000 -0.042 0.000 0.953 492 F CB 2.177 41.154 39.000 -0.039 0.000 1.345 492 F HN 0.489 nan 8.300 nan 0.000 0.468 493 E N 1.300 121.615 120.200 0.192 0.000 2.220 493 E HA 0.503 4.853 4.350 -0.001 0.000 0.256 493 E C -1.556 175.103 176.600 0.097 0.000 0.881 493 E CA -0.631 55.832 56.400 0.105 0.000 0.766 493 E CB 2.616 32.354 29.700 0.063 0.000 1.187 493 E HN 0.255 nan 8.360 nan 0.000 0.419 494 V N 2.798 122.756 119.914 0.073 0.000 2.328 494 V HA 0.174 4.294 4.120 -0.001 0.000 0.278 494 V C -0.024 176.091 176.094 0.034 0.000 1.021 494 V CA -0.543 61.782 62.300 0.043 0.000 0.838 494 V CB 1.316 33.152 31.823 0.023 0.000 0.999 494 V HN 0.569 nan 8.190 nan 0.000 0.447 495 S N 6.499 122.215 115.700 0.028 0.000 2.465 495 S HA 0.611 5.081 4.470 -0.001 0.000 0.279 495 S C -0.187 174.423 174.600 0.016 0.000 1.201 495 S CA -0.264 57.950 58.200 0.022 0.000 1.053 495 S CB 0.484 63.697 63.200 0.020 0.000 0.953 495 S HN 0.539 nan 8.310 nan 0.000 0.488 496 I N 2.615 123.194 120.570 0.015 0.000 2.389 496 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 496 I C 0.264 176.386 176.117 0.010 0.000 0.999 496 I CA -0.392 60.915 61.300 0.011 0.000 1.129 496 I CB 1.511 39.518 38.000 0.012 0.000 1.288 496 I HN 0.561 nan 8.210 nan 0.000 0.444 497 E N 7.674 127.878 120.200 0.007 0.000 2.105 497 E HA 0.220 4.569 4.350 -0.001 0.000 0.285 497 E C -0.370 176.233 176.600 0.005 0.000 1.055 497 E CA -0.501 55.903 56.400 0.006 0.000 0.843 497 E CB 0.783 30.486 29.700 0.005 0.000 1.067 497 E HN 0.453 nan 8.360 nan 0.000 0.398 498 K N 1.988 122.391 120.400 0.005 0.000 2.202 498 K HA 0.110 4.429 4.320 -0.001 0.000 0.238 498 K C 1.052 177.654 176.600 0.003 0.000 1.070 498 K CA 0.281 56.570 56.287 0.004 0.000 0.859 498 K CB 0.294 32.796 32.500 0.005 0.000 1.140 498 K HN 0.578 nan 8.250 nan 0.000 0.515 499 A N 1.158 123.980 122.820 0.003 0.000 1.929 499 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 499 A C 1.592 179.177 177.584 0.002 0.000 1.176 499 A CA 1.763 53.801 52.037 0.002 0.000 0.628 499 A CB -0.777 18.224 19.000 0.002 0.000 0.816 499 A HN 0.840 nan 8.150 nan 0.000 0.444 500 N N -1.276 117.425 118.700 0.002 0.000 2.550 500 N HA 0.247 4.986 4.740 -0.001 0.000 0.186 500 N C 1.087 176.598 175.510 0.003 0.000 1.110 500 N CA 1.544 54.596 53.050 0.002 0.000 0.912 500 N CB -0.129 38.359 38.487 0.002 0.000 0.968 500 N HN 0.715 nan 8.380 nan 0.000 0.448 501 G N -0.668 108.133 108.800 0.003 0.000 2.279 501 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.223 501 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.223 501 G C -0.331 174.572 174.900 0.004 0.000 1.015 501 G CA 0.003 45.105 45.100 0.003 0.000 0.621 501 G HN 0.474 nan 8.290 nan 0.000 0.506 502 E N 0.526 120.728 120.200 0.004 0.000 2.452 502 E HA 0.360 4.709 4.350 -0.001 0.000 0.261 502 E C -0.108 176.496 176.600 0.007 0.000 0.987 502 E CA 0.220 56.623 56.400 0.005 0.000 0.926 502 E CB 1.563 31.266 29.700 0.005 0.000 0.934 502 E HN 0.181 nan 8.360 nan 0.000 0.452 503 V N 4.479 124.398 119.914 0.008 0.000 2.347 503 V HA 0.185 4.304 4.120 -0.001 0.000 0.280 503 V C 0.126 176.227 176.094 0.012 0.000 1.021 503 V CA -0.683 61.623 62.300 0.009 0.000 0.847 503 V CB 1.202 33.031 31.823 0.010 0.000 0.990 503 V HN 0.477 nan 8.190 nan 0.000 0.444 504 V N 3.805 123.727 119.914 0.013 0.000 2.713 504 V HA 0.799 4.918 4.120 -0.001 0.000 0.307 504 V C -0.355 175.752 176.094 0.021 0.000 1.052 504 V CA -0.640 61.670 62.300 0.017 0.000 0.967 504 V CB 1.867 33.700 31.823 0.017 0.000 1.019 504 V HN 0.453 nan 8.190 nan 0.000 0.459 505 V N 2.755 122.684 119.914 0.025 0.000 2.407 505 V HA 0.436 4.556 4.120 -0.001 0.000 0.291 505 V C -0.936 175.183 176.094 0.041 0.000 1.018 505 V CA -0.301 62.018 62.300 0.031 0.000 0.842 505 V CB 1.217 33.057 31.823 0.029 0.000 0.996 505 V HN 0.989 nan 8.190 nan 0.000 0.426 506 D N 4.184 124.614 120.400 0.050 0.000 2.280 506 D HA 0.360 5.000 4.640 -0.001 0.000 0.243 506 D C 0.007 176.354 176.300 0.078 0.000 1.129 506 D CA -0.134 53.908 54.000 0.070 0.000 0.848 506 D CB 1.230 42.076 40.800 0.077 0.000 1.107 506 D HN 0.394 nan 8.370 nan 0.000 0.471 507 K N 2.323 122.773 120.400 0.084 0.000 2.211 507 K HA 0.523 4.843 4.320 -0.001 0.000 0.275 507 K C -0.211 176.422 176.600 0.055 0.000 1.024 507 K CA -0.523 55.804 56.287 0.067 0.000 0.887 507 K CB 1.558 34.089 32.500 0.051 0.000 1.084 507 K HN 0.346 nan 8.250 nan 0.000 0.463 508 I N 5.451 126.020 120.570 -0.002 0.000 2.436 508 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 508 I C -2.048 173.961 176.117 -0.181 0.000 1.010 508 I CA -2.529 58.656 61.300 -0.193 0.000 1.098 508 I CB 2.003 39.944 38.000 -0.098 0.000 1.266 508 I HN 0.417 nan 8.210 nan 0.000 0.434 509 P HA 0.157 nan 4.420 nan 0.000 0.274 509 P C -0.535 176.681 177.300 -0.139 0.000 1.256 509 P CA -0.359 62.642 63.100 -0.166 0.000 0.795 509 P CB 0.850 32.482 31.700 -0.113 0.000 1.038 510 A N 0.236 122.991 122.820 -0.108 0.000 2.445 510 A HA 0.512 4.832 4.320 -0.001 0.000 0.242 510 A C 1.193 178.758 177.584 -0.031 0.000 1.075 510 A CA 0.912 52.896 52.037 -0.088 0.000 0.777 510 A CB -0.989 17.954 19.000 -0.095 0.000 1.013 510 A HN 0.842 nan 8.150 nan 0.000 0.493 511 G N 1.450 110.255 108.800 0.008 0.000 3.145 511 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.195 511 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.195 511 G C -2.449 172.482 174.900 0.053 0.000 2.278 511 G CA 0.056 45.174 45.100 0.031 0.000 1.441 511 G HN 0.857 nan 8.290 nan 0.000 0.452 512 P HA 0.421 nan 4.420 nan 0.000 0.274 512 P C -1.268 176.085 177.300 0.088 0.000 1.237 512 P CA 0.129 63.268 63.100 0.065 0.000 0.793 512 P CB 1.106 32.843 31.700 0.061 0.000 0.977 513 D N 0.984 121.420 120.400 0.059 0.000 2.163 513 D HA 0.334 4.973 4.640 -0.001 0.000 0.248 513 D C 0.342 176.609 176.300 -0.055 0.000 1.035 513 D CA -0.417 53.603 54.000 0.033 0.000 0.872 513 D CB 1.446 42.263 40.800 0.028 0.000 1.183 513 D HN 0.239 nan 8.370 nan 0.000 0.445 514 L N 1.719 122.824 121.223 -0.197 0.000 2.426 514 L HA 0.247 4.587 4.340 -0.001 0.000 0.271 514 L C 1.467 178.250 176.870 -0.145 0.000 1.169 514 L CA -0.170 54.513 54.840 -0.260 0.000 0.836 514 L CB 0.612 42.354 42.059 -0.528 0.000 1.112 514 L HN 0.438 nan 8.230 nan 0.000 0.465 515 I N 0.781 121.291 120.570 -0.100 0.000 3.947 515 I HA 0.241 4.411 4.170 -0.001 0.000 0.327 515 I C -0.049 176.032 176.117 -0.060 0.000 1.519 515 I CA -0.421 60.842 61.300 -0.062 0.000 1.122 515 I CB 0.583 38.565 38.000 -0.030 0.000 1.146 515 I HN 0.304 nan 8.210 nan 0.000 0.442 516 V N -1.290 118.572 119.914 -0.086 0.000 3.113 516 V HA 0.711 4.830 4.120 -0.001 0.000 0.316 516 V C -0.635 175.410 176.094 -0.082 0.000 1.125 516 V CA -0.749 61.509 62.300 -0.069 0.000 1.026 516 V CB 2.026 33.813 31.823 -0.059 0.000 1.080 516 V HN 0.238 nan 8.190 nan 0.000 0.444 517 K N 0.006 120.372 120.400 -0.056 0.000 2.482 517 K HA 0.508 4.828 4.320 -0.001 0.000 0.257 517 K C -1.076 175.504 176.600 -0.034 0.000 0.969 517 K CA -0.793 55.465 56.287 -0.050 0.000 0.842 517 K CB 2.636 35.115 32.500 -0.036 0.000 1.359 517 K HN 0.818 nan 8.250 nan 0.000 0.441 518 E N 0.120 120.304 120.200 -0.026 0.000 2.414 518 E HA 0.078 4.428 4.350 -0.001 0.000 0.263 518 E C 0.746 177.340 176.600 -0.010 0.000 1.000 518 E CA 1.020 57.412 56.400 -0.014 0.000 0.914 518 E CB 0.327 30.024 29.700 -0.006 0.000 0.948 518 E HN 0.870 nan 8.360 nan 0.000 0.444 519 G N 2.497 111.293 108.800 -0.007 0.000 2.213 519 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.236 519 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.236 519 G C 0.276 175.172 174.900 -0.007 0.000 0.991 519 G CA 0.187 45.284 45.100 -0.005 0.000 0.629 519 G HN 0.539 nan 8.290 nan 0.000 0.517 520 Q N 1.107 120.901 119.800 -0.010 0.000 2.293 520 Q HA 0.544 4.883 4.340 -0.001 0.000 0.251 520 Q C -0.428 175.567 176.000 -0.008 0.000 0.930 520 Q CA 0.107 55.904 55.803 -0.010 0.000 0.893 520 Q CB 0.574 29.302 28.738 -0.016 0.000 1.215 520 Q HN 0.209 nan 8.270 nan 0.000 0.425 521 T N 3.339 117.890 114.554 -0.006 0.000 2.767 521 T HA 0.435 4.785 4.350 -0.001 0.000 0.288 521 T C -0.517 174.181 174.700 -0.004 0.000 0.963 521 T CA -0.611 61.487 62.100 -0.004 0.000 1.019 521 T CB 0.846 69.713 68.868 -0.002 0.000 0.923 521 T HN 0.486 nan 8.240 nan 0.000 0.468 522 V N 1.813 121.726 119.914 -0.002 0.000 2.864 522 V HA 0.642 4.761 4.120 -0.001 0.000 0.314 522 V C -0.508 175.586 176.094 0.000 0.000 1.073 522 V CA -1.185 61.114 62.300 -0.001 0.000 0.956 522 V CB 1.780 33.602 31.823 -0.001 0.000 1.023 522 V HN 0.792 nan 8.190 nan 0.000 0.435 523 Q N 1.625 121.425 119.800 0.001 0.000 2.212 523 Q HA 0.716 5.056 4.340 -0.001 0.000 0.238 523 Q C 0.231 176.232 176.000 0.002 0.000 0.955 523 Q CA -0.458 55.345 55.803 0.001 0.000 0.906 523 Q CB 1.778 30.516 28.738 -0.000 0.000 1.215 523 Q HN 1.164 nan 8.270 nan 0.000 0.478 524 A N 1.626 124.447 122.820 0.002 0.000 2.520 524 A HA 0.059 4.379 4.320 -0.001 0.000 0.245 524 A C -0.020 177.564 177.584 0.000 0.000 1.072 524 A CA 0.123 52.161 52.037 0.002 0.000 0.761 524 A CB -0.010 18.990 19.000 0.001 0.000 1.004 524 A HN 0.906 nan 8.150 nan 0.000 0.499 525 D N -0.429 119.972 120.400 0.001 0.000 3.090 525 D HA -0.153 4.487 4.640 -0.001 0.000 0.215 525 D C 0.287 176.587 176.300 -0.000 0.000 1.140 525 D CA 1.627 55.626 54.000 -0.002 0.000 0.937 525 D CB -1.129 39.667 40.800 -0.007 0.000 1.108 525 D HN 0.902 nan 8.370 nan 0.000 0.420 526 Q N 1.145 120.948 119.800 0.004 0.000 2.286 526 Q HA 0.262 4.602 4.340 -0.001 0.000 0.257 526 Q C -2.346 173.660 176.000 0.010 0.000 0.941 526 Q CA -1.336 54.470 55.803 0.004 0.000 0.912 526 Q CB 1.242 29.982 28.738 0.003 0.000 1.192 526 Q HN -0.041 nan 8.270 nan 0.000 0.410 527 P HA -0.068 nan 4.420 nan 0.000 0.264 527 P C -0.318 176.994 177.300 0.021 0.000 1.193 527 P CA 0.598 63.711 63.100 0.022 0.000 0.763 527 P CB 0.655 32.366 31.700 0.018 0.000 0.810 528 L N 1.747 122.993 121.223 0.038 0.000 2.638 528 L HA 0.144 4.484 4.340 -0.001 0.000 0.232 528 L C 1.428 178.296 176.870 -0.003 0.000 1.099 528 L CA 0.424 55.272 54.840 0.013 0.000 0.883 528 L CB 0.015 42.091 42.059 0.028 0.000 1.136 528 L HN 0.486 nan 8.230 nan 0.000 0.492 529 T N -3.434 111.142 114.554 0.037 0.000 2.804 529 T HA 0.352 4.702 4.350 -0.001 0.000 0.290 529 T C -0.257 174.468 174.700 0.040 0.000 1.099 529 T CA -0.941 61.176 62.100 0.029 0.000 1.011 529 T CB 1.977 70.890 68.868 0.075 0.000 1.291 529 T HN 0.049 nan 8.240 nan 0.000 0.523 530 N N 0.927 119.648 118.700 0.037 0.000 2.366 530 N HA 0.198 4.938 4.740 -0.001 0.000 0.277 530 N C -0.671 174.874 175.510 0.058 0.000 1.275 530 N CA -0.582 52.490 53.050 0.037 0.000 0.964 530 N CB -0.039 38.466 38.487 0.031 0.000 1.167 530 N HN 0.689 nan 8.380 nan 0.000 0.568 531 N N 0.352 119.081 118.700 0.049 0.000 2.621 531 N HA 0.255 4.995 4.740 -0.001 0.000 0.237 531 N C -1.857 173.684 175.510 0.052 0.000 0.997 531 N CA -1.902 51.179 53.050 0.053 0.000 0.918 531 N CB 0.795 39.304 38.487 0.037 0.000 1.122 531 N HN 0.410 nan 8.380 nan 0.000 0.510 532 P HA -0.096 nan 4.420 nan 0.000 0.225 532 P C 0.067 177.397 177.300 0.050 0.000 1.148 532 P CA 0.322 63.457 63.100 0.058 0.000 0.779 532 P CB 0.219 31.959 31.700 0.068 0.000 0.780 533 N N 1.126 119.854 118.700 0.046 0.000 2.411 533 N HA 0.031 4.771 4.740 -0.001 0.000 0.261 533 N C 0.888 176.423 175.510 0.041 0.000 1.248 533 N CA 0.285 53.358 53.050 0.038 0.000 0.885 533 N CB 0.480 38.986 38.487 0.030 0.000 1.062 533 N HN -0.120 nan 8.380 nan 0.000 0.471 534 V N 0.625 120.564 119.914 0.042 0.000 3.398 534 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 534 V C 0.999 177.120 176.094 0.044 0.000 1.496 534 V CA 0.303 62.634 62.300 0.051 0.000 1.044 534 V CB -0.109 31.753 31.823 0.065 0.000 0.880 534 V HN 0.501 nan 8.190 nan 0.000 0.443 535 G N 0.004 108.817 108.800 0.022 0.000 2.543 535 G HA2 0.743 4.702 3.960 -0.001 0.000 0.267 535 G HA3 0.743 4.702 3.960 -0.001 0.000 0.267 535 G C 0.027 174.944 174.900 0.027 0.000 1.406 535 G CA -0.331 44.763 45.100 -0.010 0.000 1.048 535 G HN 1.349 nan 8.290 nan 0.000 0.548 536 G N -2.409 106.407 108.800 0.026 0.000 2.355 536 G HA2 0.470 4.430 3.960 -0.001 0.000 0.296 536 G HA3 0.470 4.430 3.960 -0.001 0.000 0.296 536 G C -2.065 172.894 174.900 0.098 0.000 1.507 536 G CA -0.693 44.451 45.100 0.073 0.000 0.823 536 G HN 0.821 nan 8.290 nan 0.000 0.569 537 F N 0.987 120.910 119.950 -0.045 0.000 2.495 537 F HA 0.848 5.374 4.527 -0.001 0.000 0.327 537 F C 0.286 176.051 175.800 -0.059 0.000 1.103 537 F CA -0.243 57.704 58.000 -0.087 0.000 0.949 537 F CB 2.164 41.119 39.000 -0.075 0.000 1.142 537 F HN 0.834 nan 8.300 nan 0.000 0.457 538 G N 4.385 112.662 108.800 -0.872 0.000 2.619 538 G HA2 0.575 4.535 3.960 -0.001 0.000 0.296 538 G HA3 0.575 4.535 3.960 -0.001 0.000 0.296 538 G C -2.043 172.326 174.900 -0.884 0.000 1.334 538 G CA -0.775 43.921 45.100 -0.673 0.000 0.934 538 G HN 0.641 nan 8.290 nan 0.000 0.476 539 Q N -0.961 118.537 119.800 -0.505 0.000 2.399 539 Q HA 0.762 5.101 4.340 -0.001 0.000 0.276 539 Q C -0.714 175.241 176.000 -0.075 0.000 1.098 539 Q CA -0.985 54.619 55.803 -0.332 0.000 0.827 539 Q CB 2.783 31.381 28.738 -0.234 0.000 1.386 539 Q HN 0.869 nan 8.270 nan 0.000 0.443 540 A N 1.096 123.956 122.820 0.067 0.000 2.587 540 A HA 0.670 4.989 4.320 -0.001 0.000 0.293 540 A C -1.752 175.929 177.584 0.162 0.000 1.087 540 A CA -0.554 51.559 52.037 0.128 0.000 0.692 540 A CB 2.197 21.310 19.000 0.189 0.000 1.291 540 A HN 0.724 nan 8.150 nan 0.000 0.407 541 E N 0.271 120.537 120.200 0.110 0.000 2.292 541 E HA 0.662 5.011 4.350 -0.001 0.000 0.272 541 E C -0.889 175.715 176.600 0.006 0.000 0.881 541 E CA -0.298 56.156 56.400 0.089 0.000 0.754 541 E CB 2.216 32.011 29.700 0.159 0.000 1.201 541 E HN 0.767 nan 8.360 nan 0.000 0.425 542 T N 1.817 116.332 114.554 -0.064 0.000 2.590 542 T HA 0.506 4.856 4.350 -0.001 0.000 0.282 542 T C -1.688 172.939 174.700 -0.122 0.000 0.989 542 T CA -0.341 61.715 62.100 -0.073 0.000 1.091 542 T CB 1.299 70.128 68.868 -0.064 0.000 1.460 542 T HN 0.669 nan 8.240 nan 0.000 0.499 543 E N 0.001 120.139 120.200 -0.104 0.000 2.437 543 E HA 0.718 5.068 4.350 -0.001 0.000 0.280 543 E C -1.626 174.914 176.600 -0.099 0.000 1.044 543 E CA -0.978 55.355 56.400 -0.111 0.000 0.826 543 E CB 2.045 31.696 29.700 -0.082 0.000 1.358 543 E HN 0.634 nan 8.360 nan 0.000 0.459 544 I N 0.949 121.466 120.570 -0.089 0.000 2.775 544 I HA 0.360 4.530 4.170 -0.001 0.000 0.295 544 I C -1.772 174.341 176.117 -0.006 0.000 1.287 544 I CA -1.033 60.215 61.300 -0.086 0.000 1.029 544 I CB 2.202 40.099 38.000 -0.172 0.000 1.282 544 I HN 0.484 nan 8.210 nan 0.000 0.426 545 V N 6.886 126.796 119.914 -0.007 0.000 2.427 545 V HA 0.340 4.460 4.120 -0.001 0.000 0.286 545 V C -0.322 175.830 176.094 0.097 0.000 1.034 545 V CA -0.627 61.697 62.300 0.040 0.000 0.893 545 V CB 1.545 33.371 31.823 0.004 0.000 0.982 545 V HN 0.470 nan 8.190 nan 0.000 0.452 546 L N 5.992 127.334 121.223 0.200 0.000 2.261 546 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 546 L C 0.334 177.349 176.870 0.241 0.000 1.059 546 L CA 0.445 55.424 54.840 0.232 0.000 0.816 546 L CB 0.781 43.026 42.059 0.311 0.000 1.191 546 L HN 0.683 nan 8.230 nan 0.000 0.431 547 Q N 3.625 123.524 119.800 0.164 0.000 2.373 547 Q HA 0.112 4.451 4.340 -0.001 0.000 0.255 547 Q C -0.196 175.880 176.000 0.128 0.000 0.980 547 Q CA 0.294 56.166 55.803 0.115 0.000 0.882 547 Q CB 0.660 29.419 28.738 0.035 0.000 1.249 547 Q HN 0.650 nan 8.270 nan 0.000 0.438 548 N N 3.120 121.740 118.700 -0.134 0.000 2.699 548 N HA 0.223 4.963 4.740 -0.001 0.000 0.232 548 N C -2.234 173.097 175.510 -0.297 0.000 1.027 548 N CA -1.537 51.162 53.050 -0.584 0.000 0.920 548 N CB 0.689 38.567 38.487 -1.015 0.000 1.148 548 N HN 0.380 nan 8.380 nan 0.000 0.509 549 P HA 0.018 nan 4.420 nan 0.000 0.265 549 P C -0.677 176.558 177.300 -0.108 0.000 1.193 549 P CA -0.250 62.793 63.100 -0.094 0.000 0.765 549 P CB 0.887 32.562 31.700 -0.041 0.000 0.823 550 A N 4.701 127.474 122.820 -0.079 0.000 2.451 550 A HA 0.354 4.674 4.320 -0.001 0.000 0.266 550 A C 0.502 178.056 177.584 -0.049 0.000 1.119 550 A CA -0.140 51.856 52.037 -0.068 0.000 0.786 550 A CB -0.292 18.677 19.000 -0.052 0.000 1.061 550 A HN 0.653 nan 8.150 nan 0.000 0.503 551 R N 0.000 120.472 120.500 -0.047 0.000 2.786 551 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 551 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 551 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 551 R HN 0.000 nan 8.270 nan 0.000 0.535