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 1ovl_1_D DATA FIRST_RESID 363 DATA SEQUENCE SLISALVRAH VDSNPAMTSL DYSRFQANPD XXXXXXDTQH IQQFYDLLTG DATA SEQUENCE SMEIIRGWAE KIPGFADLPK ADQDLLFESA FLELFVLRLA YRSNPVEGKL DATA SEQUENCE IFCNGVVLHR LQCVRGFGEW IDSIVEFSSN LQNXNIDISA FSCIAALAXV DATA SEQUENCE TERHGLKEPK RVEELQNKIV NCLKDHVTFN NGGLNRPNYL SKLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPAIIDKLF LDTLPF 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.609 174.600 0.014 0.000 1.055 363 S CA 0.000 58.209 58.200 0.015 0.000 1.107 363 S CB 0.000 63.206 63.200 0.011 0.000 0.593 364 L N 3.183 124.414 121.223 0.013 0.000 1.989 364 L HA 0.236 4.574 4.340 -0.002 0.000 0.211 364 L C 2.097 178.972 176.870 0.009 0.000 1.071 364 L CA 2.466 57.312 54.840 0.008 0.000 0.749 364 L CB -0.756 41.308 42.059 0.009 0.000 0.890 364 L HN 0.672 nan 8.230 nan 0.000 0.431 365 I N -1.464 119.114 120.570 0.013 0.000 2.208 365 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 365 I C 2.562 178.685 176.117 0.010 0.000 1.097 365 I CA 1.672 62.974 61.300 0.003 0.000 1.363 365 I CB -0.122 37.879 38.000 0.001 0.000 1.051 365 I HN 0.456 nan 8.210 nan 0.000 0.413 366 S N 0.183 115.896 115.700 0.021 0.000 2.402 366 S HA -0.110 4.358 4.470 -0.002 0.000 0.229 366 S C 2.082 176.704 174.600 0.037 0.000 1.021 366 S CA 1.226 59.445 58.200 0.031 0.000 0.974 366 S CB -0.279 62.940 63.200 0.031 0.000 0.800 366 S HN 0.618 nan 8.310 nan 0.000 0.484 367 A N 0.836 123.672 122.820 0.026 0.000 1.968 367 A HA 0.159 4.478 4.320 -0.002 0.000 0.217 367 A C 1.945 179.550 177.584 0.034 0.000 1.169 367 A CA 0.851 52.902 52.037 0.023 0.000 0.638 367 A CB -0.514 18.488 19.000 0.004 0.000 0.812 367 A HN 0.495 nan 8.150 nan 0.000 0.446 368 L N -0.394 120.850 121.223 0.035 0.000 2.093 368 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 368 L C 2.533 179.495 176.870 0.154 0.000 1.085 368 L CA 1.263 56.145 54.840 0.071 0.000 0.755 368 L CB -0.799 41.286 42.059 0.044 0.000 0.904 368 L HN 0.211 nan 8.230 nan 0.000 0.435 369 V N -0.654 119.329 119.914 0.114 0.000 2.358 369 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 369 V C 2.704 178.915 176.094 0.195 0.000 1.047 369 V CA 1.683 64.074 62.300 0.152 0.000 1.035 369 V CB -0.598 31.279 31.823 0.090 0.000 0.658 369 V HN 0.433 nan 8.190 nan 0.000 0.452 370 R N 0.329 120.911 120.500 0.137 0.000 2.092 370 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 370 R C 2.284 178.678 176.300 0.157 0.000 1.119 370 R CA 1.513 57.687 56.100 0.122 0.000 0.970 370 R CB -0.423 29.923 30.300 0.077 0.000 0.864 370 R HN 0.472 nan 8.270 nan 0.000 0.440 371 A N -0.076 122.851 122.820 0.179 0.000 1.933 371 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 371 A C 1.940 179.799 177.584 0.458 0.000 1.175 371 A CA 1.896 54.077 52.037 0.239 0.000 0.628 371 A CB -0.793 18.265 19.000 0.097 0.000 0.814 371 A HN 0.631 nan 8.150 nan 0.000 0.444 372 H N -0.559 118.726 119.070 0.358 0.000 2.299 372 H HA -0.044 4.511 4.556 -0.002 0.000 0.302 372 H C 1.868 177.300 175.328 0.174 0.000 1.078 372 H CA 1.977 58.192 56.048 0.279 0.000 1.323 372 H CB -0.222 29.692 29.762 0.252 0.000 1.381 372 H HN 0.098 nan 8.280 nan 0.000 0.498 373 V N 0.917 120.927 119.914 0.161 0.000 2.332 373 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 373 V C 1.844 177.947 176.094 0.016 0.000 1.055 373 V CA 2.234 64.574 62.300 0.066 0.000 1.038 373 V CB -0.432 31.462 31.823 0.119 0.000 0.651 373 V HN 0.519 nan 8.190 nan 0.000 0.450 374 D N 0.280 120.718 120.400 0.063 0.000 2.219 374 D HA -0.074 4.564 4.640 -0.002 0.000 0.205 374 D C 2.134 178.463 176.300 0.048 0.000 0.970 374 D CA 1.576 55.610 54.000 0.057 0.000 0.851 374 D CB -0.122 40.724 40.800 0.077 0.000 0.943 374 D HN 0.626 nan 8.370 nan 0.000 0.488 375 S N -1.021 114.709 115.700 0.051 0.000 2.597 375 S HA 0.181 4.650 4.470 -0.002 0.000 0.224 375 S C 0.341 174.905 174.600 -0.061 0.000 0.955 375 S CA -0.648 57.580 58.200 0.046 0.000 0.933 375 S CB 0.037 63.334 63.200 0.162 0.000 0.788 375 S HN -0.043 nan 8.310 nan 0.000 0.488 376 N N 2.227 120.852 118.700 -0.126 0.000 2.265 376 N HA 0.585 5.324 4.740 -0.002 0.000 0.300 376 N C -3.036 172.421 175.510 -0.088 0.000 1.148 376 N CA -1.590 51.360 53.050 -0.166 0.000 0.772 376 N CB 1.638 39.917 38.487 -0.345 0.000 1.434 376 N HN 0.101 nan 8.380 nan 0.000 0.481 377 P HA 0.261 nan 4.420 nan 0.000 0.285 377 P C -1.254 176.019 177.300 -0.045 0.000 1.259 377 P CA -0.410 62.664 63.100 -0.044 0.000 0.794 377 P CB 0.927 32.603 31.700 -0.040 0.000 0.940 378 A N 4.383 127.190 122.820 -0.023 0.000 2.477 378 A HA 0.170 4.489 4.320 -0.002 0.000 0.246 378 A C 1.541 179.114 177.584 -0.018 0.000 1.078 378 A CA -0.297 51.730 52.037 -0.017 0.000 0.770 378 A CB -0.157 18.841 19.000 -0.003 0.000 1.011 378 A HN 0.502 nan 8.150 nan 0.000 0.494 379 M N 2.355 121.939 119.600 -0.026 0.000 2.629 379 M HA -0.079 4.400 4.480 -0.002 0.000 0.257 379 M C 1.754 178.063 176.300 0.015 0.000 1.071 379 M CA 1.912 57.200 55.300 -0.020 0.000 1.077 379 M CB -1.599 30.977 32.600 -0.040 0.000 1.423 379 M HN 0.944 nan 8.290 nan 0.000 0.508 380 T N -4.833 109.729 114.554 0.013 0.000 3.040 380 T HA 0.156 4.505 4.350 -0.002 0.000 0.250 380 T C 1.234 175.956 174.700 0.038 0.000 1.058 380 T CA 0.124 62.236 62.100 0.021 0.000 0.988 380 T CB 0.002 68.874 68.868 0.006 0.000 0.993 380 T HN 0.162 nan 8.240 nan 0.000 0.519 381 S N 1.336 117.058 115.700 0.036 0.000 2.601 381 S HA 0.452 4.921 4.470 -0.002 0.000 0.244 381 S C 0.384 175.015 174.600 0.052 0.000 1.001 381 S CA -0.587 57.638 58.200 0.041 0.000 0.984 381 S CB -0.226 62.988 63.200 0.024 0.000 0.842 381 S HN 0.448 nan 8.310 nan 0.000 0.474 382 L N 1.672 122.945 121.223 0.084 0.000 2.464 382 L HA 0.329 4.668 4.340 -0.002 0.000 0.264 382 L C 0.317 177.241 176.870 0.089 0.000 1.199 382 L CA -0.310 54.551 54.840 0.034 0.000 0.818 382 L CB 0.261 42.302 42.059 -0.031 0.000 1.102 382 L HN 0.087 nan 8.230 nan 0.000 0.473 383 D N 0.041 120.414 120.400 -0.045 0.000 2.460 383 D HA 0.184 4.823 4.640 -0.002 0.000 0.232 383 D C -0.278 176.005 176.300 -0.029 0.000 1.079 383 D CA -0.315 53.707 54.000 0.036 0.000 0.864 383 D CB 0.663 41.476 40.800 0.023 0.000 1.048 383 D HN 0.262 nan 8.370 nan 0.000 0.523 384 Y N 1.225 121.549 120.300 0.040 0.000 2.485 384 Y HA 0.052 4.601 4.550 -0.002 0.000 0.260 384 Y C 2.307 178.285 175.900 0.130 0.000 1.173 384 Y CA 0.002 58.156 58.100 0.091 0.000 1.252 384 Y CB 0.031 38.522 38.460 0.052 0.000 1.123 384 Y HN 0.402 nan 8.280 nan 0.000 0.524 385 S N -0.049 115.777 115.700 0.210 0.000 2.571 385 S HA -0.158 4.311 4.470 -0.002 0.000 0.245 385 S C 1.688 176.359 174.600 0.119 0.000 0.976 385 S CA 1.022 59.307 58.200 0.142 0.000 0.954 385 S CB -0.175 63.081 63.200 0.094 0.000 0.756 385 S HN 0.590 nan 8.310 nan 0.000 0.535 386 R N -1.428 119.160 120.500 0.147 0.000 2.582 386 R HA 0.327 4.665 4.340 -0.002 0.000 0.285 386 R C -0.137 176.249 176.300 0.144 0.000 0.940 386 R CA -0.492 55.669 56.100 0.102 0.000 1.072 386 R CB 0.234 30.569 30.300 0.058 0.000 1.527 386 R HN 0.397 nan 8.270 nan 0.000 0.538 387 F N 1.468 121.463 119.950 0.076 0.000 2.490 387 F HA 0.064 4.590 4.527 -0.002 0.000 0.336 387 F C 0.913 176.768 175.800 0.093 0.000 1.178 387 F CA 1.169 59.230 58.000 0.103 0.000 1.301 387 F CB 0.956 40.070 39.000 0.189 0.000 1.175 387 F HN 0.022 nan 8.300 nan 0.000 0.593 388 Q N 2.737 121.952 119.800 -0.976 0.000 2.024 388 Q HA 0.313 4.652 4.340 -0.002 0.000 0.155 388 Q C 0.461 175.910 176.000 -0.919 0.000 0.584 388 Q CA 0.206 55.610 55.803 -0.664 0.000 0.855 388 Q CB 0.438 28.977 28.738 -0.333 0.000 1.073 388 Q HN 0.869 nan 8.270 nan 0.000 0.313 389 A N 0.865 123.132 122.820 -0.921 0.000 3.330 389 A HA -0.130 4.189 4.320 -0.002 0.000 0.248 389 A C -0.217 176.970 177.584 -0.662 0.000 1.237 389 A CA 0.925 52.433 52.037 -0.882 0.000 1.268 389 A CB -1.731 16.982 19.000 -0.479 0.000 1.128 389 A HN 0.381 nan 8.150 nan 0.000 0.922 390 N N -1.037 117.411 118.700 -0.420 0.000 2.610 390 N HA 0.594 5.333 4.740 -0.002 0.000 0.264 390 N C -3.012 172.398 175.510 -0.167 0.000 1.348 390 N CA -0.883 52.013 53.050 -0.256 0.000 0.819 390 N CB 1.218 39.596 38.487 -0.180 0.000 1.521 390 N HN 0.058 nan 8.380 nan 0.000 0.497 391 P HA 0.161 nan 4.420 nan 0.000 0.273 391 P C -0.685 176.586 177.300 -0.048 0.000 1.252 391 P CA 0.468 63.531 63.100 -0.062 0.000 0.809 391 P CB 0.458 32.129 31.700 -0.048 0.000 1.017 400 T N 0.784 115.381 114.554 0.071 0.000 2.969 400 T HA -0.207 4.142 4.350 -0.002 0.000 0.271 400 T C 1.542 176.296 174.700 0.089 0.000 1.127 400 T CA 2.694 64.838 62.100 0.073 0.000 1.102 400 T CB -0.021 68.883 68.868 0.060 0.000 0.855 400 T HN 0.458 nan 8.240 nan 0.000 0.536 401 Q N -1.288 118.589 119.800 0.128 0.000 2.096 401 Q HA -0.090 4.249 4.340 -0.002 0.000 0.197 401 Q C 1.906 177.953 176.000 0.078 0.000 0.964 401 Q CA 1.362 57.225 55.803 0.100 0.000 0.838 401 Q CB -0.529 28.266 28.738 0.095 0.000 0.906 401 Q HN 0.564 nan 8.270 nan 0.000 0.444 402 H N 1.229 120.307 119.070 0.012 0.000 2.389 402 H HA 0.068 4.622 4.556 -0.002 0.000 0.299 402 H C 2.025 177.355 175.328 0.004 0.000 1.081 402 H CA 1.479 57.541 56.048 0.022 0.000 1.345 402 H CB -0.074 29.699 29.762 0.019 0.000 1.393 402 H HN 0.186 nan 8.280 nan 0.000 0.520 403 I N 0.188 120.804 120.570 0.077 0.000 2.226 403 I HA -0.270 3.898 4.170 -0.002 0.000 0.245 403 I C 2.389 178.343 176.117 -0.272 0.000 1.100 403 I CA 1.378 62.607 61.300 -0.118 0.000 1.374 403 I CB -0.180 37.743 38.000 -0.129 0.000 1.057 403 I HN 0.232 nan 8.210 nan 0.000 0.413 404 Q N 1.175 120.938 119.800 -0.062 0.000 2.119 404 Q HA -0.260 4.079 4.340 -0.002 0.000 0.201 404 Q C 2.132 178.158 176.000 0.043 0.000 0.972 404 Q CA 1.714 57.547 55.803 0.049 0.000 0.847 404 Q CB -0.295 28.497 28.738 0.089 0.000 0.903 404 Q HN 0.503 nan 8.270 nan 0.000 0.433 405 Q N -1.197 118.618 119.800 0.026 0.000 2.079 405 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 405 Q C 1.809 177.854 176.000 0.074 0.000 0.974 405 Q CA 1.387 57.209 55.803 0.033 0.000 0.840 405 Q CB -0.322 28.419 28.738 0.005 0.000 0.898 405 Q HN 0.504 nan 8.270 nan 0.000 0.430 406 F N 0.614 120.494 119.950 -0.116 0.000 2.095 406 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 406 F C 1.445 177.151 175.800 -0.156 0.000 1.104 406 F CA 1.437 59.304 58.000 -0.221 0.000 1.232 406 F CB -0.644 38.110 39.000 -0.410 0.000 0.987 406 F HN 0.138 nan 8.300 nan 0.000 0.475 407 Y N 0.796 120.959 120.300 -0.228 0.000 2.242 407 Y HA -0.160 4.389 4.550 -0.002 0.000 0.291 407 Y C 2.499 178.281 175.900 -0.198 0.000 1.137 407 Y CA 1.173 59.083 58.100 -0.317 0.000 1.181 407 Y CB -1.304 37.063 38.460 -0.154 0.000 0.989 407 Y HN 0.117 nan 8.280 nan 0.000 0.527 408 D N -0.164 120.273 120.400 0.061 0.000 2.144 408 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 408 D C 2.339 178.660 176.300 0.035 0.000 0.978 408 D CA 0.913 54.937 54.000 0.040 0.000 0.833 408 D CB -0.368 40.455 40.800 0.038 0.000 0.961 408 D HN 0.292 nan 8.370 nan 0.000 0.470 409 L N 0.388 121.622 121.223 0.019 0.000 2.046 409 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 409 L C 2.587 179.578 176.870 0.201 0.000 1.077 409 L CA 0.730 55.624 54.840 0.091 0.000 0.747 409 L CB -0.348 41.747 42.059 0.060 0.000 0.896 409 L HN 0.035 nan 8.230 nan 0.000 0.432 410 L N -0.659 120.549 121.223 -0.024 0.000 2.027 410 L HA -0.179 4.160 4.340 -0.002 0.000 0.206 410 L C 2.870 179.832 176.870 0.154 0.000 1.074 410 L CA 1.917 56.726 54.840 -0.051 0.000 0.745 410 L CB -0.991 40.902 42.059 -0.276 0.000 0.898 410 L HN 0.440 nan 8.230 nan 0.000 0.433 411 T N -3.096 111.470 114.554 0.020 0.000 2.821 411 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 411 T C 1.909 176.661 174.700 0.087 0.000 1.046 411 T CA 1.013 63.110 62.100 -0.006 0.000 1.139 411 T CB -0.897 67.949 68.868 -0.037 0.000 0.871 411 T HN 0.391 nan 8.240 nan 0.000 0.454 412 G N 0.858 109.736 108.800 0.129 0.000 2.422 412 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.218 412 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.218 412 G C 1.806 176.845 174.900 0.232 0.000 1.140 412 G CA 0.806 45.998 45.100 0.152 0.000 0.775 412 G HN 0.569 nan 8.290 nan 0.000 0.545 413 S N 0.348 116.265 115.700 0.360 0.000 2.436 413 S HA 0.042 4.511 4.470 -0.002 0.000 0.228 413 S C 2.340 177.249 174.600 0.515 0.000 1.014 413 S CA 0.570 59.044 58.200 0.456 0.000 0.950 413 S CB -0.170 63.434 63.200 0.673 0.000 0.784 413 S HN 0.341 nan 8.310 nan 0.000 0.504 414 M N 1.511 121.414 119.600 0.505 0.000 2.088 414 M HA -0.247 4.231 4.480 -0.002 0.000 0.256 414 M C 2.117 178.653 176.300 0.394 0.000 1.071 414 M CA 1.770 57.346 55.300 0.459 0.000 1.097 414 M CB -0.780 31.864 32.600 0.073 0.000 1.315 414 M HN 0.393 nan 8.290 nan 0.000 0.406 415 E N 0.323 120.658 120.200 0.225 0.000 2.072 415 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 415 E C 1.967 178.666 176.600 0.165 0.000 0.985 415 E CA 1.071 57.554 56.400 0.138 0.000 0.801 415 E CB -0.227 29.529 29.700 0.094 0.000 0.750 415 E HN 0.405 nan 8.360 nan 0.000 0.452 416 I N 1.659 122.354 120.570 0.207 0.000 2.099 416 I HA -0.254 3.915 4.170 -0.002 0.000 0.239 416 I C 2.549 178.824 176.117 0.264 0.000 1.066 416 I CA 1.436 62.855 61.300 0.197 0.000 1.324 416 I CB -1.064 37.045 38.000 0.181 0.000 1.037 416 I HN 0.151 nan 8.210 nan 0.000 0.401 417 I N 0.254 121.043 120.570 0.365 0.000 2.361 417 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 417 I C 2.797 179.275 176.117 0.603 0.000 1.133 417 I CA 1.061 62.658 61.300 0.495 0.000 1.413 417 I CB -0.444 37.887 38.000 0.551 0.000 1.073 417 I HN 0.258 nan 8.210 nan 0.000 0.424 418 R N 1.289 121.987 120.500 0.331 0.000 2.092 418 R HA -0.107 4.231 4.340 -0.002 0.000 0.231 418 R C 2.327 178.613 176.300 -0.023 0.000 1.119 418 R CA 1.433 57.409 56.100 -0.207 0.000 0.970 418 R CB -0.408 29.574 30.300 -0.529 0.000 0.864 418 R HN 0.374 nan 8.270 nan 0.000 0.440 419 G N 0.230 109.083 108.800 0.089 0.000 2.418 419 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.217 419 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.217 419 G C 1.154 176.125 174.900 0.119 0.000 1.158 419 G CA 0.676 45.826 45.100 0.083 0.000 0.771 419 G HN 0.617 nan 8.290 nan 0.000 0.545 420 W N 1.867 123.176 121.300 0.016 0.000 2.355 420 W HA 0.099 4.758 4.660 -0.002 0.000 0.309 420 W C 2.626 179.117 176.519 -0.048 0.000 1.206 420 W CA 2.157 59.508 57.345 0.010 0.000 1.284 420 W CB -0.308 29.181 29.460 0.048 0.000 1.145 420 W HN 0.239 nan 8.180 nan 0.000 0.502 421 A N 0.692 123.378 122.820 -0.224 0.000 1.917 421 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 421 A C 1.805 178.997 177.584 -0.654 0.000 1.182 421 A CA 2.110 53.672 52.037 -0.791 0.000 0.633 421 A CB -0.972 17.768 19.000 -0.434 0.000 0.819 421 A HN 0.549 nan 8.150 nan 0.000 0.448 422 E N -0.532 119.521 120.200 -0.244 0.000 2.268 422 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 422 E C 1.265 177.808 176.600 -0.094 0.000 0.995 422 E CA 0.702 57.072 56.400 -0.050 0.000 0.836 422 E CB 0.014 29.710 29.700 -0.007 0.000 0.763 422 E HN 0.304 nan 8.360 nan 0.000 0.491 423 K N 0.461 120.744 120.400 -0.194 0.000 2.487 423 K HA 0.099 4.418 4.320 -0.002 0.000 0.192 423 K C 0.448 176.921 176.600 -0.212 0.000 1.027 423 K CA 0.212 56.406 56.287 -0.156 0.000 1.054 423 K CB 0.138 32.572 32.500 -0.110 0.000 0.824 423 K HN 0.193 nan 8.250 nan 0.000 0.510 424 I N 3.617 123.989 120.570 -0.330 0.000 2.363 424 I HA 0.076 4.245 4.170 -0.002 0.000 0.292 424 I C -2.200 173.867 176.117 -0.083 0.000 1.075 424 I CA -2.153 58.975 61.300 -0.285 0.000 1.333 424 I CB 0.569 38.279 38.000 -0.482 0.000 1.415 424 I HN -0.282 nan 8.210 nan 0.000 0.502 425 P HA -0.019 nan 4.420 nan 0.000 0.258 425 P C 0.890 178.201 177.300 0.019 0.000 1.172 425 P CA 0.867 63.962 63.100 -0.009 0.000 0.762 425 P CB 0.479 32.172 31.700 -0.012 0.000 0.764 426 G N 2.841 111.659 108.800 0.030 0.000 2.234 426 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.235 426 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.235 426 G C 0.833 175.761 174.900 0.048 0.000 0.997 426 G CA 0.136 45.253 45.100 0.028 0.000 0.623 426 G HN 0.491 nan 8.290 nan 0.000 0.514 427 F N 2.289 122.195 119.950 -0.073 0.000 2.186 427 F HA 0.338 4.864 4.527 -0.002 0.000 0.299 427 F C 2.583 178.348 175.800 -0.058 0.000 1.090 427 F CA 2.314 60.270 58.000 -0.073 0.000 1.307 427 F CB -0.248 38.682 39.000 -0.117 0.000 1.019 427 F HN 0.337 nan 8.300 nan 0.000 0.489 428 A N -0.734 122.094 122.820 0.013 0.000 2.209 428 A HA -0.071 4.248 4.320 -0.002 0.000 0.212 428 A C 1.517 179.036 177.584 -0.108 0.000 1.158 428 A CA 1.347 53.345 52.037 -0.065 0.000 0.742 428 A CB -0.702 18.303 19.000 0.009 0.000 0.790 428 A HN 0.411 nan 8.150 nan 0.000 0.472 429 D N -0.418 119.920 120.400 -0.103 0.000 2.349 429 D HA 0.149 4.788 4.640 -0.002 0.000 0.215 429 D C 0.456 176.684 176.300 -0.119 0.000 1.016 429 D CA 0.225 54.173 54.000 -0.087 0.000 0.870 429 D CB 0.155 40.923 40.800 -0.053 0.000 0.917 429 D HN 0.390 nan 8.370 nan 0.000 0.524 430 L N 1.248 122.351 121.223 -0.200 0.000 2.399 430 L HA 0.277 4.616 4.340 -0.002 0.000 0.266 430 L C -2.091 174.664 176.870 -0.192 0.000 1.114 430 L CA -1.891 52.822 54.840 -0.211 0.000 0.804 430 L CB 0.381 42.246 42.059 -0.324 0.000 1.146 430 L HN -0.349 nan 8.230 nan 0.000 0.451 431 P HA -0.041 nan 4.420 nan 0.000 0.264 431 P C -0.011 177.211 177.300 -0.130 0.000 1.183 431 P CA -0.059 62.975 63.100 -0.110 0.000 0.763 431 P CB 0.589 32.239 31.700 -0.083 0.000 0.807 432 K N 4.760 125.098 120.400 -0.103 0.000 2.127 432 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 432 K C 1.764 178.321 176.600 -0.071 0.000 1.047 432 K CA 2.291 58.523 56.287 -0.093 0.000 0.927 432 K CB -1.145 31.320 32.500 -0.059 0.000 0.716 432 K HN 0.440 nan 8.250 nan 0.000 0.450 433 A N 0.562 123.348 122.820 -0.057 0.000 1.933 433 A HA -0.166 4.152 4.320 -0.002 0.000 0.218 433 A C 1.750 179.312 177.584 -0.036 0.000 1.175 433 A CA 2.085 54.100 52.037 -0.037 0.000 0.628 433 A CB -0.661 18.317 19.000 -0.036 0.000 0.814 433 A HN 0.442 nan 8.150 nan 0.000 0.444 434 D N -0.699 119.659 120.400 -0.070 0.000 2.224 434 D HA -0.072 4.567 4.640 -0.002 0.000 0.205 434 D C 2.226 178.480 176.300 -0.076 0.000 0.965 434 D CA 0.992 54.950 54.000 -0.070 0.000 0.852 434 D CB -0.249 40.490 40.800 -0.102 0.000 0.947 434 D HN 0.609 nan 8.370 nan 0.000 0.494 435 Q N 0.301 120.006 119.800 -0.158 0.000 2.016 435 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 435 Q C 1.540 177.646 176.000 0.176 0.000 0.978 435 Q CA 1.092 56.796 55.803 -0.165 0.000 0.833 435 Q CB 0.028 28.608 28.738 -0.264 0.000 0.895 435 Q HN 0.301 nan 8.270 nan 0.000 0.427 436 D N 0.961 121.430 120.400 0.116 0.000 2.104 436 D HA -0.182 4.457 4.640 -0.002 0.000 0.194 436 D C 1.959 178.387 176.300 0.212 0.000 0.994 436 D CA 0.860 54.972 54.000 0.186 0.000 0.830 436 D CB -0.248 40.611 40.800 0.098 0.000 0.959 436 D HN 0.183 nan 8.370 nan 0.000 0.452 437 L N 0.532 121.831 121.223 0.127 0.000 2.046 437 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 437 L C 2.414 179.372 176.870 0.146 0.000 1.077 437 L CA 0.966 55.867 54.840 0.103 0.000 0.747 437 L CB -0.138 41.950 42.059 0.048 0.000 0.896 437 L HN 0.018 nan 8.230 nan 0.000 0.432 438 L N -1.329 120.014 121.223 0.201 0.000 2.027 438 L HA -0.231 4.107 4.340 -0.002 0.000 0.206 438 L C 2.487 179.540 176.870 0.304 0.000 1.074 438 L CA 1.295 56.287 54.840 0.253 0.000 0.745 438 L CB -0.604 41.664 42.059 0.349 0.000 0.898 438 L HN 0.282 nan 8.230 nan 0.000 0.433 439 F N 1.331 121.444 119.950 0.273 0.000 2.051 439 F HA -0.246 4.280 4.527 -0.002 0.000 0.296 439 F C 2.458 178.392 175.800 0.223 0.000 1.122 439 F CA 1.856 60.010 58.000 0.257 0.000 1.201 439 F CB -0.277 38.881 39.000 0.263 0.000 0.978 439 F HN 0.021 nan 8.300 nan 0.000 0.472 440 E N -0.369 119.916 120.200 0.141 0.000 2.130 440 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 440 E C 2.244 178.838 176.600 -0.010 0.000 0.998 440 E CA 1.599 58.007 56.400 0.013 0.000 0.806 440 E CB -0.279 29.478 29.700 0.096 0.000 0.738 440 E HN 0.347 nan 8.360 nan 0.000 0.459 441 S N -0.225 115.493 115.700 0.030 0.000 2.453 441 S HA -0.014 4.455 4.470 -0.002 0.000 0.231 441 S C 1.655 176.263 174.600 0.014 0.000 1.005 441 S CA 0.793 59.007 58.200 0.022 0.000 0.949 441 S CB 0.320 63.547 63.200 0.045 0.000 0.774 441 S HN 0.334 nan 8.310 nan 0.000 0.510 442 A N -0.103 122.718 122.820 0.001 0.000 2.431 442 A HA 0.392 4.711 4.320 -0.002 0.000 0.239 442 A C 1.314 178.858 177.584 -0.066 0.000 1.230 442 A CA -0.442 51.590 52.037 -0.008 0.000 0.928 442 A CB -0.470 18.554 19.000 0.040 0.000 1.006 442 A HN 0.396 nan 8.150 nan 0.000 0.520 443 F N 1.188 120.973 119.950 -0.274 0.000 2.043 443 F HA -0.285 4.241 4.527 -0.002 0.000 0.297 443 F C 1.745 177.515 175.800 -0.050 0.000 1.118 443 F CA 2.281 60.096 58.000 -0.309 0.000 1.202 443 F CB -0.380 38.390 39.000 -0.384 0.000 0.965 443 F HN 0.194 nan 8.300 nan 0.000 0.482 444 L N -0.035 121.047 121.223 -0.235 0.000 2.042 444 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 444 L C 2.479 179.320 176.870 -0.050 0.000 1.076 444 L CA 1.997 56.725 54.840 -0.185 0.000 0.749 444 L CB -0.770 41.324 42.059 0.058 0.000 0.893 444 L HN 0.302 nan 8.230 nan 0.000 0.432 445 E N -0.091 120.082 120.200 -0.045 0.000 2.077 445 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 445 E C 2.315 178.881 176.600 -0.058 0.000 0.989 445 E CA 1.029 57.414 56.400 -0.025 0.000 0.800 445 E CB -0.090 29.594 29.700 -0.026 0.000 0.746 445 E HN 0.460 nan 8.360 nan 0.000 0.452 446 L N 0.079 121.230 121.223 -0.119 0.000 2.056 446 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 446 L C 2.430 179.211 176.870 -0.148 0.000 1.078 446 L CA 0.918 55.662 54.840 -0.160 0.000 0.749 446 L CB -0.432 41.522 42.059 -0.175 0.000 0.901 446 L HN 0.136 nan 8.230 nan 0.000 0.433 447 F N 0.532 120.266 119.950 -0.359 0.000 2.065 447 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 447 F C 2.284 178.008 175.800 -0.126 0.000 1.112 447 F CA 1.873 59.701 58.000 -0.288 0.000 1.212 447 F CB -0.291 38.416 39.000 -0.487 0.000 0.975 447 F HN -0.259 nan 8.300 nan 0.000 0.476 448 V N 0.351 120.309 119.914 0.073 0.000 2.307 448 V HA -0.265 3.853 4.120 -0.002 0.000 0.245 448 V C 2.307 178.386 176.094 -0.026 0.000 1.045 448 V CA 1.717 64.014 62.300 -0.005 0.000 1.024 448 V CB -0.819 31.055 31.823 0.085 0.000 0.651 448 V HN 0.453 nan 8.190 nan 0.000 0.449 449 L N 0.354 121.596 121.223 0.032 0.000 2.012 449 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 449 L C 2.588 179.579 176.870 0.201 0.000 1.073 449 L CA 1.994 56.942 54.840 0.179 0.000 0.748 449 L CB -0.658 41.460 42.059 0.099 0.000 0.891 449 L HN 0.179 nan 8.230 nan 0.000 0.431 450 R N -1.108 119.431 120.500 0.066 0.000 2.096 450 R HA -0.149 4.189 4.340 -0.002 0.000 0.235 450 R C 2.142 178.381 176.300 -0.102 0.000 1.127 450 R CA 1.485 57.621 56.100 0.060 0.000 0.968 450 R CB -0.628 29.622 30.300 -0.082 0.000 0.861 450 R HN 0.342 nan 8.270 nan 0.000 0.440 451 L N 0.555 121.612 121.223 -0.277 0.000 2.056 451 L HA -0.035 4.304 4.340 -0.002 0.000 0.207 451 L C 2.168 178.873 176.870 -0.276 0.000 1.078 451 L CA 1.945 56.528 54.840 -0.429 0.000 0.749 451 L CB -0.614 41.035 42.059 -0.683 0.000 0.901 451 L HN 0.113 nan 8.230 nan 0.000 0.433 452 A N -1.610 121.143 122.820 -0.112 0.000 1.930 452 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 452 A C 2.259 179.819 177.584 -0.040 0.000 1.175 452 A CA 1.638 53.658 52.037 -0.027 0.000 0.627 452 A CB -1.062 18.061 19.000 0.205 0.000 0.815 452 A HN 0.615 nan 8.150 nan 0.000 0.443 453 Y N 1.261 121.453 120.300 -0.181 0.000 2.184 453 Y HA -0.184 4.364 4.550 -0.002 0.000 0.290 453 Y C 2.564 178.268 175.900 -0.327 0.000 1.129 453 Y CA 2.049 59.947 58.100 -0.337 0.000 1.144 453 Y CB -0.267 37.743 38.460 -0.750 0.000 0.995 453 Y HN 0.456 nan 8.280 nan 0.000 0.513 454 R N -0.335 119.995 120.500 -0.283 0.000 2.161 454 R HA 0.115 4.453 4.340 -0.002 0.000 0.213 454 R C 1.046 177.167 176.300 -0.298 0.000 1.055 454 R CA 0.697 56.599 56.100 -0.330 0.000 0.996 454 R CB -0.595 29.569 30.300 -0.227 0.000 0.901 454 R HN 0.077 nan 8.270 nan 0.000 0.456 455 S N 1.071 116.600 115.700 -0.286 0.000 2.606 455 S HA 0.038 4.507 4.470 -0.002 0.000 0.257 455 S C -0.149 174.312 174.600 -0.232 0.000 1.327 455 S CA -0.409 57.627 58.200 -0.274 0.000 0.984 455 S CB 0.623 63.639 63.200 -0.306 0.000 0.941 455 S HN 0.374 nan 8.310 nan 0.000 0.576 456 N N 1.242 119.822 118.700 -0.200 0.000 2.623 456 N HA 0.343 5.082 4.740 -0.002 0.000 0.256 456 N C -1.837 173.589 175.510 -0.141 0.000 1.045 456 N CA -2.185 50.769 53.050 -0.159 0.000 0.863 456 N CB 1.324 39.732 38.487 -0.131 0.000 1.182 456 N HN 0.123 nan 8.380 nan 0.000 0.523 457 P HA -0.150 nan 4.420 nan 0.000 0.216 457 P C 1.292 178.539 177.300 -0.087 0.000 1.153 457 P CA 0.791 63.820 63.100 -0.118 0.000 0.848 457 P CB 0.499 32.135 31.700 -0.106 0.000 0.787 458 V N 1.202 121.074 119.914 -0.071 0.000 2.278 458 V HA -0.229 3.889 4.120 -0.002 0.000 0.251 458 V C 2.202 178.281 176.094 -0.025 0.000 1.062 458 V CA 2.196 64.470 62.300 -0.044 0.000 1.038 458 V CB -1.413 30.385 31.823 -0.041 0.000 0.646 458 V HN 0.199 nan 8.190 nan 0.000 0.447 459 E N -0.430 119.756 120.200 -0.025 0.000 2.476 459 E HA 0.263 4.612 4.350 -0.002 0.000 0.191 459 E C 1.411 178.016 176.600 0.009 0.000 1.064 459 E CA 0.449 56.863 56.400 0.023 0.000 0.866 459 E CB 0.065 29.783 29.700 0.031 0.000 0.952 459 E HN 0.657 nan 8.360 nan 0.000 0.492 460 G N 2.475 111.220 108.800 -0.092 0.000 2.341 460 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.292 460 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.292 460 G C -0.095 174.629 174.900 -0.293 0.000 1.021 460 G CA 0.405 45.357 45.100 -0.247 0.000 0.905 460 G HN 0.152 nan 8.290 nan 0.000 0.508 461 K N 0.121 120.436 120.400 -0.142 0.000 2.281 461 K HA 0.418 4.737 4.320 -0.002 0.000 0.272 461 K C 0.211 176.703 176.600 -0.180 0.000 1.048 461 K CA -0.850 55.381 56.287 -0.093 0.000 0.898 461 K CB 0.961 33.394 32.500 -0.112 0.000 1.128 461 K HN 0.024 nan 8.250 nan 0.000 0.460 462 L N 5.601 126.723 121.223 -0.168 0.000 2.276 462 L HA 0.430 4.769 4.340 -0.002 0.000 0.286 462 L C 0.102 176.782 176.870 -0.318 0.000 1.061 462 L CA -0.223 54.418 54.840 -0.333 0.000 0.807 462 L CB 0.605 42.433 42.059 -0.385 0.000 1.177 462 L HN 0.543 nan 8.230 nan 0.000 0.429 463 I N 4.019 124.322 120.570 -0.446 0.000 2.382 463 I HA 0.314 4.483 4.170 -0.002 0.000 0.286 463 I C -0.268 175.608 176.117 -0.402 0.000 1.002 463 I CA -0.467 60.653 61.300 -0.299 0.000 1.135 463 I CB 1.155 39.002 38.000 -0.256 0.000 1.288 463 I HN 0.267 nan 8.210 nan 0.000 0.448 464 F N 3.550 123.416 119.950 -0.140 0.000 2.370 464 F HA 0.225 4.751 4.527 -0.002 0.000 0.319 464 F C 1.646 177.388 175.800 -0.097 0.000 1.129 464 F CA -0.527 57.401 58.000 -0.121 0.000 1.109 464 F CB 0.471 39.477 39.000 0.009 0.000 1.262 464 F HN 0.480 nan 8.300 nan 0.000 0.534 465 C N 0.670 120.029 119.300 0.097 0.000 2.398 465 C HA -0.238 4.221 4.460 -0.002 0.000 0.279 465 C C 2.216 177.260 174.990 0.089 0.000 1.250 465 C CA 1.768 60.820 59.018 0.058 0.000 1.786 465 C CB -1.875 25.929 27.740 0.107 0.000 2.018 465 C HN 0.911 nan 8.230 nan 0.000 0.494 466 N N -0.332 118.454 118.700 0.144 0.000 2.398 466 N HA 0.221 4.959 4.740 -0.002 0.000 0.188 466 N C 1.238 176.788 175.510 0.066 0.000 1.122 466 N CA 0.884 53.996 53.050 0.104 0.000 0.866 466 N CB 0.112 38.667 38.487 0.113 0.000 0.970 466 N HN 0.511 nan 8.380 nan 0.000 0.462 467 G N 0.251 109.084 108.800 0.054 0.000 2.234 467 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.235 467 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.235 467 G C 0.070 174.959 174.900 -0.018 0.000 0.997 467 G CA 0.104 45.206 45.100 0.003 0.000 0.623 467 G HN 0.215 nan 8.290 nan 0.000 0.514 468 V N 1.437 121.376 119.914 0.042 0.000 2.673 468 V HA 0.384 4.502 4.120 -0.002 0.000 0.303 468 V C 0.840 176.971 176.094 0.061 0.000 1.046 468 V CA 0.276 62.590 62.300 0.024 0.000 1.126 468 V CB 1.569 33.395 31.823 0.006 0.000 0.934 468 V HN 0.454 nan 8.190 nan 0.000 0.487 469 V N 6.362 126.236 119.914 -0.067 0.000 2.409 469 V HA 0.517 4.636 4.120 -0.002 0.000 0.291 469 V C -0.362 175.845 176.094 0.188 0.000 1.020 469 V CA -0.648 61.594 62.300 -0.097 0.000 0.848 469 V CB 1.491 32.910 31.823 -0.675 0.000 0.990 469 V HN 0.489 nan 8.190 nan 0.000 0.430 470 L N 2.998 124.419 121.223 0.331 0.000 2.354 470 L HA 0.590 4.929 4.340 -0.002 0.000 0.264 470 L C -0.340 176.779 176.870 0.416 0.000 1.008 470 L CA -0.701 54.375 54.840 0.394 0.000 0.819 470 L CB 1.763 43.974 42.059 0.253 0.000 1.339 470 L HN 0.800 nan 8.230 nan 0.000 0.420 471 H N 0.906 120.126 119.070 0.250 0.000 2.505 471 H HA 0.253 4.807 4.556 -0.002 0.000 0.355 471 H C 1.210 176.569 175.328 0.051 0.000 1.179 471 H CA 0.163 56.318 56.048 0.177 0.000 1.343 471 H CB 1.268 30.993 29.762 -0.063 0.000 1.501 471 H HN 0.526 nan 8.280 nan 0.000 0.569 472 R N 2.612 122.829 120.500 -0.473 0.000 2.112 472 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 472 R C 1.689 177.995 176.300 0.011 0.000 1.137 472 R CA 2.246 58.203 56.100 -0.238 0.000 0.944 472 R CB -0.446 29.669 30.300 -0.310 0.000 0.857 472 R HN 0.762 nan 8.270 nan 0.000 0.435 473 L N 0.465 121.855 121.223 0.278 0.000 2.187 473 L HA -0.216 4.123 4.340 -0.002 0.000 0.213 473 L C 2.454 179.400 176.870 0.127 0.000 1.100 473 L CA 1.412 56.369 54.840 0.195 0.000 0.765 473 L CB -0.455 41.716 42.059 0.188 0.000 0.904 473 L HN 0.397 nan 8.230 nan 0.000 0.437 474 Q N -1.257 118.628 119.800 0.142 0.000 2.311 474 Q HA -0.094 4.245 4.340 -0.002 0.000 0.203 474 Q C 2.300 178.395 176.000 0.157 0.000 0.954 474 Q CA 1.056 56.938 55.803 0.132 0.000 0.885 474 Q CB 0.024 28.813 28.738 0.085 0.000 0.963 474 Q HN 0.578 nan 8.270 nan 0.000 0.471 475 C N -0.687 118.660 119.300 0.078 0.000 2.512 475 C HA 0.042 4.501 4.460 -0.002 0.000 0.276 475 C C 2.509 177.553 174.990 0.090 0.000 1.368 475 C CA -0.210 58.827 59.018 0.032 0.000 1.755 475 C CB -0.532 27.028 27.740 -0.300 0.000 2.008 475 C HN 0.373 nan 8.230 nan 0.000 0.511 476 V N 1.691 121.631 119.914 0.043 0.000 2.660 476 V HA -0.225 3.894 4.120 -0.002 0.000 0.257 476 V C 2.402 178.504 176.094 0.013 0.000 1.088 476 V CA 1.915 64.233 62.300 0.030 0.000 1.106 476 V CB -0.547 31.281 31.823 0.008 0.000 0.686 476 V HN 0.558 nan 8.190 nan 0.000 0.481 477 R N -0.548 119.970 120.500 0.029 0.000 2.100 477 R HA 0.094 4.432 4.340 -0.002 0.000 0.220 477 R C 2.284 178.565 176.300 -0.033 0.000 1.091 477 R CA 1.081 57.146 56.100 -0.058 0.000 0.986 477 R CB -0.487 29.661 30.300 -0.254 0.000 0.888 477 R HN 0.571 nan 8.270 nan 0.000 0.444 478 G N -0.350 108.492 108.800 0.070 0.000 2.510 478 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.212 478 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.212 478 G C 0.967 175.503 174.900 -0.607 0.000 1.151 478 G CA -0.026 45.027 45.100 -0.079 0.000 0.817 478 G HN 0.081 nan 8.290 nan 0.000 0.534 479 F N 1.130 120.737 119.950 -0.572 0.000 2.335 479 F HA 0.345 4.871 4.527 -0.002 0.000 0.296 479 F C 1.924 177.546 175.800 -0.296 0.000 1.091 479 F CA 0.681 58.296 58.000 -0.642 0.000 1.399 479 F CB -0.118 38.776 39.000 -0.176 0.000 1.067 479 F HN 0.395 nan 8.300 nan 0.000 0.520 480 G N 0.618 109.403 108.800 -0.025 0.000 2.698 480 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.225 480 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.225 480 G C 0.792 175.725 174.900 0.054 0.000 1.345 480 G CA -0.040 45.026 45.100 -0.056 0.000 0.871 480 G HN 0.415 nan 8.290 nan 0.000 0.540 481 E N -0.976 119.245 120.200 0.035 0.000 2.333 481 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 481 E C 1.833 178.537 176.600 0.174 0.000 1.007 481 E CA 1.537 57.981 56.400 0.073 0.000 0.845 481 E CB -0.082 29.646 29.700 0.046 0.000 0.766 481 E HN 0.644 nan 8.360 nan 0.000 0.507 482 W N 1.821 123.132 121.300 0.019 0.000 2.350 482 W HA -0.162 4.497 4.660 -0.002 0.000 0.289 482 W C 1.779 178.361 176.519 0.106 0.000 1.215 482 W CA 0.770 58.158 57.345 0.072 0.000 1.236 482 W CB -0.261 29.261 29.460 0.103 0.000 1.130 482 W HN 0.084 nan 8.180 nan 0.000 0.541 483 I N 0.965 121.581 120.570 0.078 0.000 2.335 483 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 483 I C 1.645 177.684 176.117 -0.130 0.000 1.129 483 I CA 1.898 63.109 61.300 -0.148 0.000 1.402 483 I CB -0.995 36.915 38.000 -0.150 0.000 1.069 483 I HN -0.030 nan 8.210 nan 0.000 0.424 484 D N -0.264 120.118 120.400 -0.029 0.000 2.183 484 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 484 D C 2.260 178.565 176.300 0.009 0.000 0.969 484 D CA 0.893 54.884 54.000 -0.014 0.000 0.842 484 D CB 0.257 41.068 40.800 0.018 0.000 0.957 484 D HN 0.248 nan 8.370 nan 0.000 0.484 485 S N 0.615 116.345 115.700 0.050 0.000 2.371 485 S HA -0.032 4.437 4.470 -0.002 0.000 0.224 485 S C 2.223 176.851 174.600 0.047 0.000 1.029 485 S CA 0.345 58.605 58.200 0.100 0.000 0.978 485 S CB 0.053 63.398 63.200 0.243 0.000 0.833 485 S HN 0.255 nan 8.310 nan 0.000 0.466 486 I N 1.271 121.775 120.570 -0.110 0.000 2.179 486 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 486 I C 2.168 178.263 176.117 -0.037 0.000 1.088 486 I CA 0.982 62.198 61.300 -0.140 0.000 1.357 486 I CB -0.538 37.229 38.000 -0.387 0.000 1.051 486 I HN 0.141 nan 8.210 nan 0.000 0.409 487 V N 0.909 120.768 119.914 -0.092 0.000 2.392 487 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 487 V C 2.483 178.562 176.094 -0.024 0.000 1.059 487 V CA 2.208 64.457 62.300 -0.084 0.000 1.051 487 V CB -0.721 31.037 31.823 -0.108 0.000 0.658 487 V HN 0.522 nan 8.190 nan 0.000 0.455 488 E N -0.179 120.034 120.200 0.021 0.000 2.047 488 E HA -0.262 4.087 4.350 -0.002 0.000 0.191 488 E C 2.133 178.782 176.600 0.082 0.000 0.987 488 E CA 1.534 57.961 56.400 0.046 0.000 0.799 488 E CB -0.261 29.482 29.700 0.071 0.000 0.752 488 E HN 0.531 nan 8.360 nan 0.000 0.449 489 F N 1.134 121.073 119.950 -0.017 0.000 2.161 489 F HA -0.195 4.331 4.527 -0.002 0.000 0.300 489 F C 2.557 178.350 175.800 -0.013 0.000 1.089 489 F CA 1.745 59.745 58.000 0.000 0.000 1.282 489 F CB -0.598 38.410 39.000 0.012 0.000 1.010 489 F HN 0.044 nan 8.300 nan 0.000 0.485 490 S N -1.045 114.672 115.700 0.028 0.000 2.370 490 S HA -0.242 4.226 4.470 -0.002 0.000 0.226 490 S C 2.406 176.922 174.600 -0.140 0.000 1.033 490 S CA 1.700 59.849 58.200 -0.086 0.000 1.011 490 S CB -0.942 62.211 63.200 -0.079 0.000 0.852 490 S HN 0.555 nan 8.310 nan 0.000 0.457 491 S N 1.383 117.024 115.700 -0.098 0.000 2.356 491 S HA -0.121 4.348 4.470 -0.002 0.000 0.223 491 S C 1.839 176.377 174.600 -0.104 0.000 1.032 491 S CA 1.656 59.803 58.200 -0.089 0.000 1.005 491 S CB -0.794 62.373 63.200 -0.055 0.000 0.867 491 S HN 0.657 nan 8.310 nan 0.000 0.449 492 N N 1.342 119.967 118.700 -0.125 0.000 2.120 492 N HA -0.043 4.695 4.740 -0.002 0.000 0.188 492 N C 1.630 177.034 175.510 -0.177 0.000 1.024 492 N CA 1.083 54.056 53.050 -0.130 0.000 0.852 492 N CB -0.825 37.587 38.487 -0.125 0.000 1.003 492 N HN 0.356 nan 8.380 nan 0.000 0.424 493 L N 1.672 122.711 121.223 -0.307 0.000 2.017 493 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 493 L C 2.049 178.866 176.870 -0.088 0.000 1.073 493 L CA 1.690 56.375 54.840 -0.260 0.000 0.745 493 L CB -0.570 41.259 42.059 -0.382 0.000 0.894 493 L HN 0.190 nan 8.230 nan 0.000 0.432 494 Q N -0.367 119.373 119.800 -0.100 0.000 2.224 494 Q HA -0.099 4.239 4.340 -0.002 0.000 0.203 494 Q C 0.533 176.499 176.000 -0.057 0.000 0.970 494 Q CA 0.393 56.148 55.803 -0.080 0.000 0.865 494 Q CB -0.399 28.267 28.738 -0.121 0.000 0.922 494 Q HN 0.593 nan 8.270 nan 0.000 0.445 498 I N 1.882 122.581 120.570 0.215 0.000 2.668 498 I HA -0.073 4.096 4.170 -0.002 0.000 0.285 498 I C 0.883 177.168 176.117 0.280 0.000 1.168 498 I CA 0.001 61.486 61.300 0.308 0.000 1.424 498 I CB 0.293 38.488 38.000 0.326 0.000 1.377 498 I HN 0.259 nan 8.210 nan 0.000 0.560 499 D N 5.443 125.986 120.400 0.239 0.000 2.377 499 D HA 0.037 4.675 4.640 -0.002 0.000 0.245 499 D C 1.079 177.491 176.300 0.187 0.000 1.196 499 D CA -0.394 53.725 54.000 0.198 0.000 0.962 499 D CB 0.957 41.874 40.800 0.195 0.000 1.127 499 D HN 0.559 nan 8.370 nan 0.000 0.471 500 I N -0.001 120.657 120.570 0.146 0.000 2.264 500 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 500 I C 1.569 177.685 176.117 -0.002 0.000 1.111 500 I CA 1.194 62.550 61.300 0.092 0.000 1.382 500 I CB -0.006 38.053 38.000 0.099 0.000 1.060 500 I HN 0.373 nan 8.210 nan 0.000 0.418 501 S N 1.058 116.713 115.700 -0.075 0.000 2.355 501 S HA -0.093 4.375 4.470 -0.002 0.000 0.222 501 S C 2.162 176.590 174.600 -0.287 0.000 1.031 501 S CA 1.147 59.188 58.200 -0.265 0.000 0.993 501 S CB -0.458 62.364 63.200 -0.630 0.000 0.859 501 S HN 0.641 nan 8.310 nan 0.000 0.453 502 A N 1.059 123.757 122.820 -0.203 0.000 1.898 502 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 502 A C 1.914 179.444 177.584 -0.089 0.000 1.181 502 A CA 1.200 53.202 52.037 -0.058 0.000 0.620 502 A CB -0.848 18.247 19.000 0.159 0.000 0.819 502 A HN 0.481 nan 8.150 nan 0.000 0.442 503 F N 1.239 121.048 119.950 -0.236 0.000 2.171 503 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 503 F C 2.410 177.995 175.800 -0.359 0.000 1.090 503 F CA 1.742 59.487 58.000 -0.424 0.000 1.293 503 F CB -0.127 38.338 39.000 -0.893 0.000 1.013 503 F HN 0.186 nan 8.300 nan 0.000 0.486 504 S N -0.732 114.848 115.700 -0.201 0.000 2.419 504 S HA -0.191 4.278 4.470 -0.002 0.000 0.233 504 S C 2.117 176.656 174.600 -0.102 0.000 1.016 504 S CA 1.230 59.362 58.200 -0.113 0.000 0.974 504 S CB -0.801 62.410 63.200 0.020 0.000 0.786 504 S HN 0.545 nan 8.310 nan 0.000 0.492 505 C N 1.043 120.255 119.300 -0.146 0.000 2.486 505 C HA 0.164 4.622 4.460 -0.002 0.000 0.279 505 C C 2.422 177.326 174.990 -0.143 0.000 1.302 505 C CA -0.135 58.824 59.018 -0.099 0.000 1.720 505 C CB -1.094 26.598 27.740 -0.081 0.000 2.030 505 C HN 0.494 nan 8.230 nan 0.000 0.490 506 I N 1.859 122.270 120.570 -0.265 0.000 2.361 506 I HA -0.165 4.003 4.170 -0.002 0.000 0.251 506 I C 2.721 178.647 176.117 -0.318 0.000 1.133 506 I CA 1.858 62.986 61.300 -0.287 0.000 1.413 506 I CB -1.483 36.306 38.000 -0.351 0.000 1.073 506 I HN 0.277 nan 8.210 nan 0.000 0.424 507 A N 0.871 123.394 122.820 -0.494 0.000 1.873 507 A HA -0.101 4.218 4.320 -0.002 0.000 0.215 507 A C 2.596 180.244 177.584 0.106 0.000 1.186 507 A CA 1.816 53.631 52.037 -0.370 0.000 0.616 507 A CB -0.740 17.928 19.000 -0.552 0.000 0.823 507 A HN 0.395 nan 8.150 nan 0.000 0.442 508 A N -0.219 122.743 122.820 0.238 0.000 1.908 508 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 508 A C 2.151 179.802 177.584 0.113 0.000 1.181 508 A CA 1.556 53.735 52.037 0.238 0.000 0.627 508 A CB -0.630 18.412 19.000 0.070 0.000 0.818 508 A HN 0.480 nan 8.150 nan 0.000 0.445 509 L N -0.704 120.541 121.223 0.037 0.000 2.141 509 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 509 L C 2.021 178.911 176.870 0.033 0.000 1.094 509 L CA 0.263 55.115 54.840 0.020 0.000 0.763 509 L CB -0.831 41.217 42.059 -0.018 0.000 0.908 509 L HN 0.463 nan 8.230 nan 0.000 0.437 513 T N 1.654 116.262 114.554 0.091 0.000 2.792 513 T HA 0.542 4.891 4.350 -0.002 0.000 0.303 513 T C -1.151 173.587 174.700 0.063 0.000 1.310 513 T CA -0.286 61.853 62.100 0.064 0.000 1.007 513 T CB 2.107 71.009 68.868 0.056 0.000 1.335 513 T HN 0.882 nan 8.240 nan 0.000 0.504 514 E N 2.565 122.795 120.200 0.050 0.000 2.360 514 E HA 0.555 4.904 4.350 -0.002 0.000 0.269 514 E C -0.458 176.177 176.600 0.058 0.000 1.022 514 E CA -0.658 55.771 56.400 0.049 0.000 0.887 514 E CB 0.632 30.357 29.700 0.042 0.000 0.990 514 E HN 0.303 nan 8.360 nan 0.000 0.426 515 R N 1.654 122.190 120.500 0.060 0.000 2.740 515 R HA 0.248 4.587 4.340 -0.002 0.000 0.273 515 R C -1.067 175.285 176.300 0.087 0.000 0.998 515 R CA -1.168 54.978 56.100 0.076 0.000 0.900 515 R CB 1.141 31.481 30.300 0.067 0.000 1.223 515 R HN 0.756 nan 8.270 nan 0.000 0.466 516 H N -0.410 118.674 119.070 0.023 0.000 2.722 516 H HA 0.336 4.891 4.556 -0.002 0.000 0.328 516 H C 1.104 176.441 175.328 0.016 0.000 1.067 516 H CA 1.806 57.865 56.048 0.019 0.000 1.447 516 H CB 0.583 30.358 29.762 0.023 0.000 1.469 516 H HN 0.877 nan 8.280 nan 0.000 0.544 517 G N 3.929 112.366 108.800 -0.604 0.000 2.159 517 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.227 517 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.227 517 G C -0.451 174.337 174.900 -0.186 0.000 0.986 517 G CA -0.077 44.758 45.100 -0.442 0.000 0.651 517 G HN 0.602 nan 8.290 nan 0.000 0.523 518 L N 0.588 121.739 121.223 -0.121 0.000 2.456 518 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 518 L C 1.698 178.527 176.870 -0.068 0.000 1.189 518 L CA 0.192 54.992 54.840 -0.066 0.000 0.846 518 L CB 0.953 42.992 42.059 -0.034 0.000 1.111 518 L HN 0.042 nan 8.230 nan 0.000 0.475 519 K N 1.587 121.952 120.400 -0.058 0.000 2.186 519 K HA 0.069 4.388 4.320 -0.002 0.000 0.202 519 K C 0.086 176.660 176.600 -0.043 0.000 1.052 519 K CA 0.768 57.024 56.287 -0.052 0.000 0.965 519 K CB 0.386 32.855 32.500 -0.051 0.000 0.746 519 K HN 0.435 nan 8.250 nan 0.000 0.457 520 E N 1.085 121.260 120.200 -0.043 0.000 3.588 520 E HA 0.139 4.487 4.350 -0.002 0.000 0.213 520 E C -1.977 174.608 176.600 -0.025 0.000 1.168 520 E CA -1.678 54.701 56.400 -0.035 0.000 1.254 520 E CB 1.051 30.725 29.700 -0.043 0.000 1.302 520 E HN 0.021 nan 8.360 nan 0.000 0.429 521 P HA -0.208 nan 4.420 nan 0.000 0.218 521 P C 1.303 178.602 177.300 -0.002 0.000 1.146 521 P CA 1.071 64.167 63.100 -0.007 0.000 0.813 521 P CB 0.654 32.352 31.700 -0.003 0.000 0.778 522 K N 0.076 120.473 120.400 -0.006 0.000 2.116 522 K HA -0.027 4.292 4.320 -0.002 0.000 0.203 522 K C 2.355 178.953 176.600 -0.004 0.000 1.052 522 K CA 0.943 57.228 56.287 -0.003 0.000 0.952 522 K CB -0.423 32.075 32.500 -0.005 0.000 0.729 522 K HN -0.176 nan 8.250 nan 0.000 0.446 523 R N 0.170 120.663 120.500 -0.012 0.000 2.081 523 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 523 R C 2.233 178.529 176.300 -0.006 0.000 1.131 523 R CA 1.217 57.308 56.100 -0.014 0.000 0.960 523 R CB -1.013 29.269 30.300 -0.030 0.000 0.856 523 R HN 0.116 nan 8.270 nan 0.000 0.436 524 V N 1.261 121.173 119.914 -0.004 0.000 2.295 524 V HA -0.219 3.899 4.120 -0.002 0.000 0.246 524 V C 2.446 178.555 176.094 0.025 0.000 1.049 524 V CA 1.881 64.190 62.300 0.016 0.000 1.024 524 V CB -0.500 31.336 31.823 0.021 0.000 0.648 524 V HN 0.400 nan 8.190 nan 0.000 0.447 525 E N -0.089 120.122 120.200 0.018 0.000 2.160 525 E HA -0.269 4.080 4.350 -0.002 0.000 0.195 525 E C 2.162 178.772 176.600 0.017 0.000 0.991 525 E CA 1.569 57.980 56.400 0.019 0.000 0.810 525 E CB -0.004 29.704 29.700 0.014 0.000 0.742 525 E HN 0.716 nan 8.360 nan 0.000 0.466 526 E N 0.375 120.583 120.200 0.013 0.000 2.072 526 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 526 E C 2.222 178.832 176.600 0.016 0.000 0.982 526 E CA 0.527 56.934 56.400 0.012 0.000 0.803 526 E CB -0.022 29.681 29.700 0.006 0.000 0.755 526 E HN 0.295 nan 8.360 nan 0.000 0.453 527 L N 1.190 122.426 121.223 0.021 0.000 2.093 527 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 527 L C 2.675 179.564 176.870 0.032 0.000 1.085 527 L CA 1.251 56.109 54.840 0.030 0.000 0.755 527 L CB -0.180 41.907 42.059 0.047 0.000 0.904 527 L HN 0.237 nan 8.230 nan 0.000 0.435 528 Q N 0.281 120.102 119.800 0.035 0.000 2.020 528 Q HA -0.267 4.072 4.340 -0.002 0.000 0.202 528 Q C 1.741 177.754 176.000 0.022 0.000 0.982 528 Q CA 2.451 58.273 55.803 0.032 0.000 0.838 528 Q CB -0.168 28.590 28.738 0.033 0.000 0.899 528 Q HN 0.618 nan 8.270 nan 0.000 0.423 529 N N -0.250 118.461 118.700 0.020 0.000 2.223 529 N HA -0.140 4.599 4.740 -0.002 0.000 0.185 529 N C 1.700 177.221 175.510 0.018 0.000 1.016 529 N CA 1.015 54.075 53.050 0.017 0.000 0.863 529 N CB 0.037 38.534 38.487 0.016 0.000 0.983 529 N HN 0.203 nan 8.380 nan 0.000 0.429 530 K N 0.712 121.123 120.400 0.018 0.000 2.097 530 K HA -0.057 4.261 4.320 -0.002 0.000 0.206 530 K C 1.841 178.452 176.600 0.019 0.000 1.049 530 K CA 0.880 57.179 56.287 0.019 0.000 0.933 530 K CB 0.004 32.514 32.500 0.017 0.000 0.717 530 K HN 0.236 nan 8.250 nan 0.000 0.442 531 I N 0.646 121.226 120.570 0.016 0.000 2.286 531 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 531 I C 2.395 178.519 176.117 0.011 0.000 1.104 531 I CA 0.772 62.079 61.300 0.012 0.000 1.397 531 I CB -0.369 37.635 38.000 0.007 0.000 1.072 531 I HN 0.016 nan 8.210 nan 0.000 0.417 532 V N -0.797 119.123 119.914 0.011 0.000 2.515 532 V HA -0.224 3.895 4.120 -0.002 0.000 0.250 532 V C 1.770 177.878 176.094 0.022 0.000 1.058 532 V CA 2.110 64.415 62.300 0.008 0.000 1.064 532 V CB -1.090 30.735 31.823 0.005 0.000 0.675 532 V HN 0.426 nan 8.190 nan 0.000 0.461 533 N N -0.280 118.437 118.700 0.028 0.000 2.084 533 N HA -0.207 4.531 4.740 -0.002 0.000 0.190 533 N C 2.075 177.620 175.510 0.057 0.000 1.030 533 N CA 1.750 54.824 53.050 0.041 0.000 0.849 533 N CB -0.426 38.083 38.487 0.037 0.000 1.012 533 N HN 0.681 nan 8.380 nan 0.000 0.423 534 C N 0.810 120.139 119.300 0.049 0.000 2.413 534 C HA -0.060 4.399 4.460 -0.002 0.000 0.276 534 C C 2.535 177.577 174.990 0.086 0.000 1.248 534 C CA 0.548 59.603 59.018 0.061 0.000 1.742 534 C CB -1.160 26.602 27.740 0.036 0.000 2.017 534 C HN 0.447 nan 8.230 nan 0.000 0.481 535 L N 1.398 122.658 121.223 0.061 0.000 2.056 535 L HA -0.017 4.322 4.340 -0.002 0.000 0.207 535 L C 2.575 179.509 176.870 0.107 0.000 1.078 535 L CA 1.986 56.869 54.840 0.073 0.000 0.749 535 L CB -0.932 41.136 42.059 0.014 0.000 0.901 535 L HN 0.315 nan 8.230 nan 0.000 0.433 536 K N -0.426 120.020 120.400 0.076 0.000 2.057 536 K HA -0.163 4.155 4.320 -0.002 0.000 0.207 536 K C 1.794 178.460 176.600 0.111 0.000 1.049 536 K CA 1.560 57.888 56.287 0.069 0.000 0.931 536 K CB -0.292 32.236 32.500 0.047 0.000 0.714 536 K HN 0.391 nan 8.250 nan 0.000 0.440 537 D N -0.126 120.370 120.400 0.161 0.000 2.097 537 D HA -0.180 4.458 4.640 -0.002 0.000 0.195 537 D C 1.900 178.383 176.300 0.305 0.000 0.989 537 D CA 1.103 55.261 54.000 0.263 0.000 0.827 537 D CB -0.290 40.641 40.800 0.219 0.000 0.966 537 D HN 0.315 nan 8.370 nan 0.000 0.456 538 H N 0.861 120.028 119.070 0.161 0.000 2.353 538 H HA -0.059 4.496 4.556 -0.002 0.000 0.300 538 H C 2.051 177.468 175.328 0.149 0.000 1.090 538 H CA 0.999 57.138 56.048 0.152 0.000 1.327 538 H CB 0.071 29.895 29.762 0.104 0.000 1.383 538 H HN -0.070 nan 8.280 nan 0.000 0.508 539 V N 1.111 121.106 119.914 0.135 0.000 2.427 539 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 539 V C 2.978 179.072 176.094 -0.001 0.000 1.051 539 V CA 2.124 64.486 62.300 0.103 0.000 1.048 539 V CB -0.787 31.125 31.823 0.147 0.000 0.666 539 V HN 0.699 nan 8.190 nan 0.000 0.456 540 T N -1.818 112.704 114.554 -0.055 0.000 2.777 540 T HA -0.142 4.206 4.350 -0.002 0.000 0.266 540 T C 1.630 176.103 174.700 -0.379 0.000 1.040 540 T CA 1.524 63.475 62.100 -0.247 0.000 1.141 540 T CB -0.522 68.104 68.868 -0.405 0.000 0.868 540 T HN 0.385 nan 8.240 nan 0.000 0.444 541 F N 1.644 121.558 119.950 -0.060 0.000 2.754 541 F HA 0.420 4.946 4.527 -0.002 0.000 0.297 541 F C 1.800 177.528 175.800 -0.121 0.000 1.122 541 F CA -0.070 57.888 58.000 -0.072 0.000 1.400 541 F CB -0.087 38.885 39.000 -0.048 0.000 1.117 541 F HN 0.208 nan 8.300 nan 0.000 0.587 542 N N -1.377 117.269 118.700 -0.091 0.000 2.211 542 N HA 0.078 4.816 4.740 -0.002 0.000 0.216 542 N C 0.283 175.703 175.510 -0.150 0.000 1.240 542 N CA 0.027 52.972 53.050 -0.175 0.000 0.895 542 N CB 0.188 38.437 38.487 -0.397 0.000 1.102 542 N HN 0.065 nan 8.380 nan 0.000 0.498 543 N N 0.152 118.779 118.700 -0.122 0.000 2.380 543 N HA 0.191 4.930 4.740 -0.002 0.000 0.255 543 N C 0.366 175.842 175.510 -0.057 0.000 1.158 543 N CA 0.155 53.178 53.050 -0.046 0.000 0.878 543 N CB 0.883 39.451 38.487 0.135 0.000 1.138 543 N HN 0.224 nan 8.380 nan 0.000 0.509 544 G N 0.431 109.190 108.800 -0.068 0.000 2.205 544 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.261 544 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.261 544 G C 0.823 175.683 174.900 -0.067 0.000 0.980 544 G CA 0.127 45.187 45.100 -0.066 0.000 0.632 544 G HN 0.696 nan 8.290 nan 0.000 0.533 545 G N -0.046 108.710 108.800 -0.074 0.000 2.634 545 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.309 545 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.309 545 G C 0.940 175.810 174.900 -0.050 0.000 1.265 545 G CA 1.107 46.149 45.100 -0.097 0.000 0.998 545 G HN 1.249 nan 8.290 nan 0.000 0.551 546 L N 1.835 123.023 121.223 -0.059 0.000 2.456 546 L HA 0.077 4.415 4.340 -0.002 0.000 0.224 546 L C 2.372 179.227 176.870 -0.025 0.000 1.148 546 L CA 1.578 56.397 54.840 -0.034 0.000 0.825 546 L CB -0.474 41.562 42.059 -0.037 0.000 0.937 546 L HN 0.470 nan 8.230 nan 0.000 0.450 547 N N 0.328 119.008 118.700 -0.034 0.000 2.521 547 N HA -0.003 4.736 4.740 -0.002 0.000 0.188 547 N C 0.293 175.785 175.510 -0.030 0.000 1.146 547 N CA 0.468 53.499 53.050 -0.032 0.000 0.893 547 N CB 0.136 38.600 38.487 -0.039 0.000 0.975 547 N HN 0.276 nan 8.380 nan 0.000 0.451 548 R N 0.289 120.780 120.500 -0.015 0.000 2.734 548 R HA 0.125 4.464 4.340 -0.002 0.000 0.242 548 R C -1.866 174.469 176.300 0.057 0.000 1.617 548 R CA -0.878 55.227 56.100 0.008 0.000 1.572 548 R CB 1.490 31.771 30.300 -0.031 0.000 1.477 548 R HN 0.035 nan 8.270 nan 0.000 0.707 549 P HA -0.191 nan 4.420 nan 0.000 0.216 549 P C 0.138 177.466 177.300 0.046 0.000 1.154 549 P CA 1.556 64.673 63.100 0.029 0.000 0.865 549 P CB 0.273 31.981 31.700 0.014 0.000 0.789 550 N N -2.366 116.373 118.700 0.064 0.000 2.235 550 N HA 0.062 4.801 4.740 -0.002 0.000 0.209 550 N C 1.471 177.042 175.510 0.102 0.000 1.122 550 N CA -0.368 52.719 53.050 0.062 0.000 0.845 550 N CB -0.343 38.172 38.487 0.048 0.000 1.004 550 N HN 0.186 nan 8.380 nan 0.000 0.499 551 Y N 1.534 121.831 120.300 -0.005 0.000 2.109 551 Y HA -0.159 4.390 4.550 -0.001 0.000 0.285 551 Y C 2.185 178.088 175.900 0.006 0.000 1.131 551 Y CA 1.026 59.127 58.100 0.001 0.000 1.121 551 Y CB -0.009 38.451 38.460 0.000 0.000 0.987 551 Y HN 0.099 nan 8.280 nan 0.000 0.495 552 L N -0.204 120.921 121.223 -0.164 0.000 2.081 552 L HA -0.239 4.099 4.340 -0.002 0.000 0.212 552 L C 2.363 179.132 176.870 -0.168 0.000 1.080 552 L CA 2.480 57.187 54.840 -0.222 0.000 0.754 552 L CB -1.140 40.871 42.059 -0.078 0.000 0.893 552 L HN 0.426 nan 8.230 nan 0.000 0.433 553 S N -0.491 115.156 115.700 -0.090 0.000 2.371 553 S HA -0.163 4.306 4.470 -0.002 0.000 0.224 553 S C 1.933 176.498 174.600 -0.058 0.000 1.029 553 S CA 1.042 59.210 58.200 -0.054 0.000 0.978 553 S CB 0.007 63.196 63.200 -0.018 0.000 0.833 553 S HN 0.486 nan 8.310 nan 0.000 0.466 554 K N 0.265 120.630 120.400 -0.058 0.000 2.148 554 K HA -0.012 4.307 4.320 -0.002 0.000 0.204 554 K C 1.974 178.526 176.600 -0.080 0.000 1.050 554 K CA 1.019 57.286 56.287 -0.033 0.000 0.942 554 K CB -0.275 32.242 32.500 0.028 0.000 0.724 554 K HN 0.264 nan 8.250 nan 0.000 0.446 555 L N 0.909 122.008 121.223 -0.208 0.000 2.005 555 L HA -0.148 4.190 4.340 -0.002 0.000 0.207 555 L C 1.837 178.629 176.870 -0.128 0.000 1.072 555 L CA 1.571 56.269 54.840 -0.238 0.000 0.744 555 L CB -0.464 41.309 42.059 -0.477 0.000 0.895 555 L HN 0.059 nan 8.230 nan 0.000 0.433 556 L N -0.078 121.076 121.223 -0.116 0.000 2.131 556 L HA -0.036 4.302 4.340 -0.002 0.000 0.210 556 L C 2.513 179.368 176.870 -0.024 0.000 1.092 556 L CA 1.761 56.562 54.840 -0.063 0.000 0.759 556 L CB -2.035 39.992 42.059 -0.053 0.000 0.903 556 L HN 0.404 nan 8.230 nan 0.000 0.435 557 G N -1.234 107.555 108.800 -0.018 0.000 2.498 557 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.219 557 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.219 557 G C 1.721 176.653 174.900 0.054 0.000 1.119 557 G CA 0.246 45.356 45.100 0.016 0.000 0.766 557 G HN 0.228 nan 8.290 nan 0.000 0.552 558 K N -0.026 120.409 120.400 0.059 0.000 2.365 558 K HA 0.173 4.492 4.320 -0.002 0.000 0.199 558 K C 2.380 179.080 176.600 0.168 0.000 1.045 558 K CA 0.106 56.486 56.287 0.155 0.000 0.962 558 K CB -0.140 32.436 32.500 0.127 0.000 0.759 558 K HN 0.368 nan 8.250 nan 0.000 0.469 559 L N 0.645 121.913 121.223 0.075 0.000 2.005 559 L HA -0.139 4.199 4.340 -0.002 0.000 0.207 559 L C -0.649 176.245 176.870 0.041 0.000 1.072 559 L CA 1.426 56.293 54.840 0.046 0.000 0.744 559 L CB -1.517 40.550 42.059 0.015 0.000 0.895 559 L HN 0.037 nan 8.230 nan 0.000 0.433 560 P HA -0.154 nan 4.420 nan 0.000 0.217 560 P C 1.258 178.581 177.300 0.039 0.000 1.150 560 P CA 1.230 64.350 63.100 0.035 0.000 0.832 560 P CB 0.054 31.775 31.700 0.035 0.000 0.787 561 E N -0.801 119.445 120.200 0.076 0.000 2.077 561 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 561 E C 1.880 178.454 176.600 -0.044 0.000 0.989 561 E CA 0.726 57.179 56.400 0.089 0.000 0.800 561 E CB -0.709 29.136 29.700 0.241 0.000 0.746 561 E HN 0.113 nan 8.360 nan 0.000 0.452 562 L N 1.411 122.581 121.223 -0.088 0.000 2.042 562 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 562 L C 2.386 179.171 176.870 -0.142 0.000 1.076 562 L CA 1.796 56.462 54.840 -0.290 0.000 0.749 562 L CB -0.333 41.655 42.059 -0.118 0.000 0.893 562 L HN -0.102 nan 8.230 nan 0.000 0.432 563 R N -1.041 119.427 120.500 -0.053 0.000 2.073 563 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 563 R C 2.134 178.423 176.300 -0.019 0.000 1.134 563 R CA 2.225 58.310 56.100 -0.024 0.000 0.952 563 R CB -0.823 29.475 30.300 -0.003 0.000 0.850 563 R HN 0.434 nan 8.270 nan 0.000 0.433 564 T N 1.395 115.942 114.554 -0.012 0.000 2.746 564 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 564 T C 1.685 176.390 174.700 0.009 0.000 1.039 564 T CA 1.326 63.428 62.100 0.004 0.000 1.142 564 T CB -0.283 68.598 68.868 0.021 0.000 0.866 564 T HN 0.202 nan 8.240 nan 0.000 0.444 565 L N 0.619 121.837 121.223 -0.009 0.000 2.012 565 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 565 L C 2.267 179.247 176.870 0.183 0.000 1.073 565 L CA 1.568 56.447 54.840 0.065 0.000 0.748 565 L CB -0.448 41.532 42.059 -0.132 0.000 0.891 565 L HN 0.376 nan 8.230 nan 0.000 0.431 566 C N -0.467 118.894 119.300 0.103 0.000 2.472 566 C HA -0.081 4.377 4.460 -0.002 0.000 0.278 566 C C 2.762 177.673 174.990 -0.132 0.000 1.447 566 C CA 0.983 60.048 59.018 0.078 0.000 1.773 566 C CB -1.378 26.415 27.740 0.087 0.000 1.793 566 C HN 0.712 nan 8.230 nan 0.000 0.544 567 T N -0.632 113.864 114.554 -0.096 0.000 2.867 567 T HA -0.201 4.147 4.350 -0.002 0.000 0.268 567 T C 1.554 176.136 174.700 -0.198 0.000 1.057 567 T CA 1.225 63.257 62.100 -0.114 0.000 1.136 567 T CB -0.395 68.444 68.868 -0.049 0.000 0.874 567 T HN 0.661 nan 8.240 nan 0.000 0.466 568 Q N 0.875 120.513 119.800 -0.269 0.000 2.224 568 Q HA 0.063 4.402 4.340 -0.002 0.000 0.203 568 Q C 2.658 178.144 176.000 -0.857 0.000 0.970 568 Q CA 1.161 56.729 55.803 -0.392 0.000 0.865 568 Q CB -0.499 28.087 28.738 -0.252 0.000 0.922 568 Q HN 0.732 nan 8.270 nan 0.000 0.445 569 G N 1.033 109.038 108.800 -1.325 0.000 2.403 569 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 569 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 569 G C 1.418 175.989 174.900 -0.548 0.000 1.154 569 G CA 0.241 44.337 45.100 -1.674 0.000 0.784 569 G HN 0.154 nan 8.290 nan 0.000 0.538 570 L N -0.061 120.991 121.223 -0.285 0.000 2.093 570 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 570 L C 3.149 180.090 176.870 0.119 0.000 1.085 570 L CA 0.998 55.848 54.840 0.016 0.000 0.755 570 L CB -0.449 41.607 42.059 -0.005 0.000 0.904 570 L HN 0.268 nan 8.230 nan 0.000 0.435 571 Q N -0.364 119.448 119.800 0.020 0.000 2.124 571 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 571 Q C 2.272 178.364 176.000 0.153 0.000 0.977 571 Q CA 1.295 57.189 55.803 0.151 0.000 0.850 571 Q CB -0.190 28.595 28.738 0.079 0.000 0.901 571 Q HN 0.255 nan 8.270 nan 0.000 0.429 572 R N 1.516 122.010 120.500 -0.009 0.000 2.080 572 R HA -0.108 4.231 4.340 -0.002 0.000 0.236 572 R C 1.911 178.292 176.300 0.135 0.000 1.137 572 R CA 1.549 57.657 56.100 0.014 0.000 0.943 572 R CB -0.651 29.621 30.300 -0.047 0.000 0.846 572 R HN 0.262 nan 8.270 nan 0.000 0.431 573 I N 0.011 120.664 120.570 0.138 0.000 2.454 573 I HA -0.245 3.924 4.170 -0.002 0.000 0.254 573 I C 2.171 178.276 176.117 -0.020 0.000 1.156 573 I CA 1.239 62.607 61.300 0.113 0.000 1.433 573 I CB -0.359 37.665 38.000 0.040 0.000 1.082 573 I HN 0.191 nan 8.210 nan 0.000 0.432 574 F N 0.811 120.656 119.950 -0.174 0.000 2.084 574 F HA -0.350 4.176 4.527 -0.002 0.000 0.296 574 F C 2.713 178.483 175.800 -0.050 0.000 1.111 574 F CA 1.412 59.286 58.000 -0.210 0.000 1.224 574 F CB -0.312 38.703 39.000 0.026 0.000 0.991 574 F HN -0.018 nan 8.300 nan 0.000 0.471 575 Y N 1.516 121.739 120.300 -0.127 0.000 2.081 575 Y HA -0.304 4.245 4.550 -0.002 0.000 0.280 575 Y C 2.072 177.879 175.900 -0.156 0.000 1.163 575 Y CA 2.067 60.038 58.100 -0.216 0.000 1.135 575 Y CB -0.809 37.593 38.460 -0.095 0.000 0.970 575 Y HN 0.081 nan 8.280 nan 0.000 0.498 576 L N 0.183 121.556 121.223 0.252 0.000 2.127 576 L HA -0.255 4.083 4.340 -0.002 0.000 0.211 576 L C 2.594 179.487 176.870 0.038 0.000 1.089 576 L CA 1.914 56.867 54.840 0.188 0.000 0.757 576 L CB -0.551 41.663 42.059 0.259 0.000 0.899 576 L HN 0.214 nan 8.230 nan 0.000 0.434 577 K N 0.517 120.890 120.400 -0.044 0.000 2.103 577 K HA -0.118 4.200 4.320 -0.002 0.000 0.204 577 K C 2.110 178.622 176.600 -0.147 0.000 1.052 577 K CA 0.930 57.162 56.287 -0.092 0.000 0.945 577 K CB 0.052 32.470 32.500 -0.138 0.000 0.722 577 K HN 0.232 nan 8.250 nan 0.000 0.443 578 L N 0.427 121.481 121.223 -0.282 0.000 2.156 578 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 578 L C 2.369 179.070 176.870 -0.283 0.000 1.095 578 L CA 1.134 55.771 54.840 -0.338 0.000 0.770 578 L CB -0.257 41.467 42.059 -0.560 0.000 0.914 578 L HN 0.311 nan 8.230 nan 0.000 0.439 579 E N 0.204 120.225 120.200 -0.300 0.000 2.358 579 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 579 E C 0.455 176.992 176.600 -0.105 0.000 1.010 579 E CA 0.375 56.639 56.400 -0.227 0.000 0.856 579 E CB 0.223 29.793 29.700 -0.217 0.000 0.795 579 E HN 0.312 nan 8.360 nan 0.000 0.504 580 D N -0.179 120.177 120.400 -0.074 0.000 2.845 580 D HA -0.239 4.399 4.640 -0.002 0.000 0.229 580 D C 0.691 176.991 176.300 0.001 0.000 1.170 580 D CA 0.595 54.578 54.000 -0.028 0.000 0.717 580 D CB -1.144 39.632 40.800 -0.040 0.000 1.073 580 D HN 0.391 nan 8.370 nan 0.000 0.424 581 L N -0.836 120.397 121.223 0.015 0.000 2.141 581 L HA 0.032 4.370 4.340 -0.002 0.000 0.209 581 L C 0.776 177.681 176.870 0.058 0.000 1.094 581 L CA 1.376 56.235 54.840 0.031 0.000 0.763 581 L CB 0.225 42.307 42.059 0.039 0.000 0.908 581 L HN 0.197 nan 8.230 nan 0.000 0.437 582 V N 0.431 120.403 119.914 0.096 0.000 2.841 582 V HA 0.327 4.446 4.120 -0.002 0.000 0.258 582 V C -2.561 173.644 176.094 0.186 0.000 0.973 582 V CA -1.378 61.005 62.300 0.139 0.000 0.921 582 V CB 1.110 33.039 31.823 0.176 0.000 1.053 582 V HN -0.009 nan 8.190 nan 0.000 0.498 583 P HA 0.122 nan 4.420 nan 0.000 0.259 583 P C -2.559 174.679 177.300 -0.103 0.000 1.163 583 P CA 0.003 63.105 63.100 0.004 0.000 0.760 583 P CB -0.085 31.603 31.700 -0.020 0.000 0.762 584 P HA 0.059 nan 4.420 nan 0.000 0.266 584 P C -2.169 174.854 177.300 -0.463 0.000 1.195 584 P CA -0.845 61.849 63.100 -0.677 0.000 0.768 584 P CB -0.570 30.855 31.700 -0.458 0.000 0.838 585 P HA -0.003 nan 4.420 nan 0.000 0.271 585 P C 0.449 177.619 177.300 -0.217 0.000 1.218 585 P CA -0.007 62.922 63.100 -0.284 0.000 0.780 585 P CB 0.761 32.309 31.700 -0.254 0.000 0.901 586 A N 3.838 126.576 122.820 -0.137 0.000 1.940 586 A HA -0.255 4.064 4.320 -0.002 0.000 0.221 586 A C 2.167 179.687 177.584 -0.106 0.000 1.190 586 A CA 2.030 54.008 52.037 -0.098 0.000 0.647 586 A CB -1.548 17.412 19.000 -0.067 0.000 0.821 586 A HN 0.621 nan 8.150 nan 0.000 0.457 587 I N -0.709 119.787 120.570 -0.124 0.000 2.118 587 I HA -0.314 3.854 4.170 -0.002 0.000 0.241 587 I C 2.387 178.406 176.117 -0.163 0.000 1.070 587 I CA 1.915 63.133 61.300 -0.135 0.000 1.327 587 I CB -0.455 37.459 38.000 -0.144 0.000 1.034 587 I HN 0.330 nan 8.210 nan 0.000 0.405 588 I N 0.199 120.646 120.570 -0.204 0.000 2.333 588 I HA -0.230 3.939 4.170 -0.002 0.000 0.246 588 I C 2.270 178.318 176.117 -0.115 0.000 1.106 588 I CA 1.121 62.303 61.300 -0.196 0.000 1.411 588 I CB -0.432 37.388 38.000 -0.301 0.000 1.082 588 I HN 0.242 nan 8.210 nan 0.000 0.420 589 D N 1.404 121.722 120.400 -0.137 0.000 2.182 589 D HA -0.248 4.391 4.640 -0.002 0.000 0.201 589 D C 2.075 178.405 176.300 0.051 0.000 0.986 589 D CA 1.421 55.391 54.000 -0.050 0.000 0.847 589 D CB 0.062 40.817 40.800 -0.074 0.000 0.942 589 D HN 0.185 nan 8.370 nan 0.000 0.467 590 K N 0.050 120.442 120.400 -0.012 0.000 1.984 590 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 590 K C 2.437 179.037 176.600 -0.001 0.000 1.046 590 K CA 0.810 57.091 56.287 -0.010 0.000 0.934 590 K CB -0.484 31.989 32.500 -0.044 0.000 0.717 590 K HN 0.192 nan 8.250 nan 0.000 0.438 591 L N 0.930 122.132 121.223 -0.035 0.000 2.151 591 L HA -0.240 4.099 4.340 -0.002 0.000 0.215 591 L C 2.186 179.089 176.870 0.055 0.000 1.084 591 L CA 1.474 56.299 54.840 -0.025 0.000 0.764 591 L CB -0.394 41.628 42.059 -0.061 0.000 0.891 591 L HN 0.273 nan 8.230 nan 0.000 0.435 592 F N 0.795 120.691 119.950 -0.090 0.000 2.051 592 F HA -0.220 4.305 4.527 -0.002 0.000 0.296 592 F C 1.922 177.644 175.800 -0.130 0.000 1.122 592 F CA 1.954 59.896 58.000 -0.096 0.000 1.201 592 F CB -0.473 38.484 39.000 -0.071 0.000 0.978 592 F HN -0.022 nan 8.300 nan 0.000 0.472 593 L N -0.148 120.978 121.223 -0.161 0.000 2.599 593 L HA -0.011 4.328 4.340 -0.002 0.000 0.230 593 L C 0.756 177.512 176.870 -0.190 0.000 1.141 593 L CA 0.494 55.162 54.840 -0.286 0.000 0.877 593 L CB -0.551 41.421 42.059 -0.145 0.000 1.009 593 L HN 0.077 nan 8.230 nan 0.000 0.447 594 D N -1.699 118.626 120.400 -0.125 0.000 2.389 594 D HA -0.010 4.629 4.640 -0.002 0.000 0.206 594 D C 1.706 177.957 176.300 -0.082 0.000 1.055 594 D CA 0.561 54.515 54.000 -0.078 0.000 0.856 594 D CB 0.613 41.388 40.800 -0.042 0.000 0.957 594 D HN 0.028 nan 8.370 nan 0.000 0.509 595 T N -0.167 114.312 114.554 -0.125 0.000 2.969 595 T HA 0.158 4.507 4.350 -0.002 0.000 0.250 595 T C 0.516 175.084 174.700 -0.221 0.000 1.021 595 T CA -0.457 61.577 62.100 -0.111 0.000 1.003 595 T CB 0.510 69.350 68.868 -0.047 0.000 1.040 595 T HN -0.061 nan 8.240 nan 0.000 0.492 596 L N 3.777 124.764 121.223 -0.394 0.000 2.678 596 L HA 0.074 4.413 4.340 -0.002 0.000 0.285 596 L C -1.708 174.832 176.870 -0.550 0.000 1.233 596 L CA -1.036 53.409 54.840 -0.658 0.000 0.920 596 L CB 0.491 41.976 42.059 -0.957 0.000 1.176 596 L HN -0.045 nan 8.230 nan 0.000 0.495 597 P HA -0.137 nan 4.420 nan 0.000 0.229 597 P C -1.087 176.293 177.300 0.132 0.000 1.147 597 P CA 1.257 64.315 63.100 -0.070 0.000 0.766 597 P CB -0.129 31.658 31.700 0.145 0.000 0.775 598 F N 0.000 119.888 119.950 -0.104 0.000 2.286 598 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 598 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 598 F CB 0.000 38.934 39.000 -0.109 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574