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 1dky_1_A DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVSI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL M 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.098 176.094 0.006 0.000 1.182 389 V CA 0.000 62.304 62.300 0.006 0.000 1.235 389 V CB 0.000 31.826 31.823 0.006 0.000 1.184 390 L N 0.217 121.443 121.223 0.006 0.000 2.537 390 L HA 0.607 4.947 4.340 0.000 0.000 0.224 390 L C 0.354 177.228 176.870 0.006 0.000 1.065 390 L CA 1.402 56.246 54.840 0.005 0.000 0.860 390 L CB 1.393 43.455 42.059 0.005 0.000 1.086 390 L HN 0.710 nan 8.230 nan 0.000 0.482 391 L N -1.238 119.989 121.223 0.007 0.000 2.506 391 L HA 0.567 4.907 4.340 0.000 0.000 0.257 391 L C -2.043 174.832 176.870 0.009 0.000 0.964 391 L CA -0.605 54.239 54.840 0.008 0.000 0.836 391 L CB 2.400 44.463 42.059 0.007 0.000 1.384 391 L HN -0.187 nan 8.230 nan 0.000 0.410 392 L N 2.625 123.854 121.223 0.010 0.000 2.406 392 L HA 0.465 4.805 4.340 0.000 0.000 0.272 392 L C -1.149 175.729 176.870 0.014 0.000 0.980 392 L CA -0.555 54.292 54.840 0.013 0.000 0.831 392 L CB 1.900 43.968 42.059 0.014 0.000 1.253 392 L HN 0.691 nan 8.230 nan 0.000 0.406 393 D N 3.312 123.720 120.400 0.014 0.000 2.317 393 D HA 0.398 5.038 4.640 0.000 0.000 0.252 393 D C -0.681 175.630 176.300 0.020 0.000 1.174 393 D CA 0.062 54.071 54.000 0.015 0.000 0.866 393 D CB 1.447 42.255 40.800 0.015 0.000 1.127 393 D HN 0.252 nan 8.370 nan 0.000 0.467 394 V N -0.205 119.722 119.914 0.021 0.000 3.040 394 V HA 0.843 4.963 4.120 0.000 0.000 0.312 394 V C 0.290 176.401 176.094 0.028 0.000 1.115 394 V CA -0.812 61.503 62.300 0.026 0.000 0.998 394 V CB 0.822 32.660 31.823 0.024 0.000 1.042 394 V HN 0.612 nan 8.190 nan 0.000 0.433 395 T N 2.309 116.884 114.554 0.036 0.000 2.779 395 T HA 0.527 4.877 4.350 0.000 0.000 0.296 395 T C -0.817 173.901 174.700 0.029 0.000 0.938 395 T CA -1.097 61.026 62.100 0.039 0.000 1.119 395 T CB 0.429 69.330 68.868 0.055 0.000 0.891 395 T HN 0.725 nan 8.240 nan 0.000 0.526 396 P HA 0.079 nan 4.420 nan 0.000 0.217 396 P C -0.067 177.242 177.300 0.016 0.000 1.151 396 P CA 0.569 63.680 63.100 0.018 0.000 0.828 396 P CB 0.506 32.215 31.700 0.015 0.000 0.788 397 L N -1.646 119.589 121.223 0.020 0.000 2.359 397 L HA 0.340 4.680 4.340 0.000 0.000 0.256 397 L C 0.221 177.103 176.870 0.020 0.000 1.026 397 L CA -1.052 53.797 54.840 0.015 0.000 0.828 397 L CB 2.131 44.198 42.059 0.013 0.000 1.406 397 L HN -0.308 nan 8.230 nan 0.000 0.413 398 S N 1.296 117.001 115.700 0.008 0.000 2.585 398 S HA 0.533 5.003 4.470 0.000 0.000 0.273 398 S C -0.456 174.148 174.600 0.007 0.000 1.339 398 S CA -0.356 57.844 58.200 -0.001 0.000 1.028 398 S CB 0.453 63.639 63.200 -0.024 0.000 0.906 398 S HN 0.252 nan 8.310 nan 0.000 0.528 399 L N 1.962 123.183 121.223 -0.003 0.000 2.356 399 L HA 0.779 5.119 4.340 0.000 0.000 0.277 399 L C 0.546 177.281 176.870 -0.225 0.000 0.996 399 L CA -0.403 54.453 54.840 0.027 0.000 0.822 399 L CB 1.777 43.956 42.059 0.201 0.000 1.256 399 L HN 0.854 nan 8.230 nan 0.000 0.413 400 G N 2.796 111.470 108.800 -0.211 0.000 2.731 400 G HA2 0.695 4.655 3.960 0.000 0.000 0.309 400 G HA3 0.695 4.655 3.960 0.000 0.000 0.309 400 G C -1.562 173.257 174.900 -0.136 0.000 1.273 400 G CA -0.562 44.272 45.100 -0.443 0.000 0.798 400 G HN 0.601 nan 8.290 nan 0.000 0.509 401 I N -2.285 118.201 120.570 -0.140 0.000 2.785 401 I HA 0.748 4.918 4.170 0.000 0.000 0.302 401 I C -0.439 175.612 176.117 -0.109 0.000 1.069 401 I CA -1.012 60.246 61.300 -0.070 0.000 1.045 401 I CB 2.569 40.485 38.000 -0.140 0.000 1.236 401 I HN 0.568 nan 8.210 nan 0.000 0.429 402 E N 2.994 123.127 120.200 -0.111 0.000 2.316 402 E HA 0.394 4.744 4.350 0.000 0.000 0.275 402 E C -0.613 175.959 176.600 -0.046 0.000 1.029 402 E CA -0.278 56.075 56.400 -0.078 0.000 0.871 402 E CB 0.965 30.610 29.700 -0.092 0.000 1.022 402 E HN 0.825 nan 8.360 nan 0.000 0.418 403 T N 0.923 115.481 114.554 0.006 0.000 2.807 403 T HA 0.328 4.678 4.350 0.000 0.000 0.277 403 T C 0.426 175.160 174.700 0.056 0.000 1.006 403 T CA -1.007 61.116 62.100 0.038 0.000 1.006 403 T CB 0.668 69.603 68.868 0.112 0.000 1.274 403 T HN 0.605 nan 8.240 nan 0.000 0.569 404 M N 1.110 120.748 119.600 0.063 0.000 2.248 404 M HA 0.309 4.789 4.480 0.000 0.000 0.343 404 M C 1.318 177.643 176.300 0.042 0.000 1.243 404 M CA 2.289 57.619 55.300 0.051 0.000 1.025 404 M CB -0.516 32.112 32.600 0.047 0.000 1.759 404 M HN 1.292 nan 8.290 nan 0.000 0.452 405 G N 1.982 110.807 108.800 0.042 0.000 2.259 405 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 405 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 405 G C 0.769 175.743 174.900 0.124 0.000 1.001 405 G CA 0.188 45.302 45.100 0.024 0.000 0.627 405 G HN 1.856 nan 8.290 nan 0.000 0.501 406 G N -1.480 107.412 108.800 0.153 0.000 2.159 406 G HA2 0.072 4.032 3.960 0.000 0.000 0.227 406 G HA3 0.072 4.032 3.960 0.000 0.000 0.227 406 G C 0.794 175.859 174.900 0.276 0.000 0.986 406 G CA 1.022 46.248 45.100 0.211 0.000 0.651 406 G HN 1.721 nan 8.290 nan 0.000 0.523 407 V N 0.711 120.784 119.914 0.265 0.000 3.596 407 V HA 0.835 4.955 4.120 0.000 0.000 0.288 407 V C 0.734 176.895 176.094 0.111 0.000 1.021 407 V CA 0.144 62.614 62.300 0.283 0.000 1.020 407 V CB 1.758 33.700 31.823 0.200 0.000 1.243 407 V HN 0.499 nan 8.190 nan 0.000 0.433 408 M N 1.596 121.241 119.600 0.075 0.000 2.165 408 M HA 0.381 4.861 4.480 0.000 0.000 0.283 408 M C -1.080 175.226 176.300 0.010 0.000 0.978 408 M CA -0.355 54.950 55.300 0.008 0.000 0.948 408 M CB 1.666 34.245 32.600 -0.034 0.000 1.599 408 M HN 0.666 nan 8.290 nan 0.000 0.450 409 T N 3.153 117.715 114.554 0.013 0.000 2.749 409 T HA 0.251 4.601 4.350 0.000 0.000 0.295 409 T C 0.038 174.709 174.700 -0.049 0.000 0.936 409 T CA -0.072 62.051 62.100 0.038 0.000 1.060 409 T CB 0.677 69.662 68.868 0.197 0.000 0.904 409 T HN 0.616 nan 8.240 nan 0.000 0.500 410 T N 4.513 119.027 114.554 -0.066 0.000 2.779 410 T HA 0.187 4.537 4.350 0.000 0.000 0.296 410 T C 1.049 175.641 174.700 -0.180 0.000 0.938 410 T CA -0.349 61.670 62.100 -0.134 0.000 1.119 410 T CB 0.403 69.216 68.868 -0.091 0.000 0.891 410 T HN 0.316 nan 8.240 nan 0.000 0.526 411 L N 4.065 125.081 121.223 -0.345 0.000 2.425 411 L HA 0.439 4.779 4.340 0.000 0.000 0.215 411 L C 0.512 177.286 176.870 -0.160 0.000 1.065 411 L CA 0.888 55.542 54.840 -0.311 0.000 0.842 411 L CB 0.327 42.035 42.059 -0.586 0.000 1.033 411 L HN 0.597 nan 8.230 nan 0.000 0.474 412 I N 0.153 120.651 120.570 -0.119 0.000 2.466 412 I HA 0.376 4.546 4.170 0.000 0.000 0.279 412 I C -0.026 176.091 176.117 0.000 0.000 1.033 412 I CA -0.663 60.688 61.300 0.085 0.000 1.123 412 I CB 1.338 39.477 38.000 0.232 0.000 1.237 412 I HN -0.050 nan 8.210 nan 0.000 0.460 413 A N 5.837 128.633 122.820 -0.040 0.000 2.406 413 A HA 0.199 4.519 4.320 0.000 0.000 0.243 413 A C 0.337 177.925 177.584 0.007 0.000 1.082 413 A CA -0.205 51.813 52.037 -0.032 0.000 0.786 413 A CB 0.321 19.290 19.000 -0.053 0.000 1.029 413 A HN 0.769 nan 8.150 nan 0.000 0.495 414 K N 1.257 121.658 120.400 0.001 0.000 2.524 414 K HA -0.033 4.287 4.320 0.000 0.000 0.279 414 K C -0.001 176.609 176.600 0.017 0.000 0.993 414 K CA 0.818 57.112 56.287 0.011 0.000 1.030 414 K CB -0.090 32.412 32.500 0.004 0.000 0.891 414 K HN 0.701 nan 8.250 nan 0.000 0.488 415 N N 1.853 120.567 118.700 0.023 0.000 2.780 415 N HA -0.151 4.589 4.740 0.000 0.000 0.248 415 N C -1.285 174.246 175.510 0.034 0.000 1.102 415 N CA 1.280 54.345 53.050 0.025 0.000 0.697 415 N CB -1.478 37.019 38.487 0.017 0.000 1.028 415 N HN 0.636 nan 8.380 nan 0.000 0.554 416 T N 0.730 115.313 114.554 0.049 0.000 2.882 416 T HA 0.318 4.669 4.350 0.000 0.000 0.287 416 T C 0.821 175.556 174.700 0.058 0.000 0.992 416 T CA -0.324 61.817 62.100 0.069 0.000 1.076 416 T CB 1.128 70.068 68.868 0.119 0.000 0.961 416 T HN 0.267 nan 8.240 nan 0.000 0.490 417 T N -0.611 113.973 114.554 0.051 0.000 2.761 417 T HA 0.456 4.806 4.350 0.000 0.000 0.287 417 T C 0.362 175.085 174.700 0.038 0.000 0.931 417 T CA -0.829 61.294 62.100 0.038 0.000 1.164 417 T CB -0.717 68.170 68.868 0.031 0.000 0.876 417 T HN 0.607 nan 8.240 nan 0.000 0.534 418 I N 3.809 124.400 120.570 0.035 0.000 2.352 418 I HA 0.530 4.700 4.170 0.000 0.000 0.290 418 I C -1.518 174.614 176.117 0.025 0.000 1.036 418 I CA -3.299 58.021 61.300 0.033 0.000 1.336 418 I CB -0.127 37.895 38.000 0.036 0.000 1.407 418 I HN 0.735 nan 8.210 nan 0.000 0.497 419 P HA 0.040 nan 4.420 nan 0.000 0.198 419 P C -0.034 177.262 177.300 -0.006 0.000 0.910 419 P CA 0.956 64.065 63.100 0.014 0.000 1.202 419 P CB -0.273 31.435 31.700 0.013 0.000 1.231 420 T N 0.984 115.524 114.554 -0.024 0.000 2.864 420 T HA 0.742 5.092 4.350 0.000 0.000 0.299 420 T C -1.422 173.185 174.700 -0.156 0.000 1.166 420 T CA -0.368 61.664 62.100 -0.114 0.000 1.007 420 T CB 1.239 70.033 68.868 -0.124 0.000 1.219 420 T HN 0.336 nan 8.240 nan 0.000 0.506 421 K N 2.073 122.283 120.400 -0.317 0.000 2.581 421 K HA 0.651 4.972 4.320 0.000 0.000 0.249 421 K C -1.531 174.880 176.600 -0.314 0.000 0.966 421 K CA -0.688 55.482 56.287 -0.195 0.000 0.811 421 K CB 0.790 33.256 32.500 -0.056 0.000 1.223 421 K HN 0.953 nan 8.250 nan 0.000 0.438 422 H N -0.048 119.103 119.070 0.136 0.000 2.717 422 H HA 0.734 5.291 4.556 0.000 0.000 0.366 422 H C -0.315 175.104 175.328 0.151 0.000 1.132 422 H CA -0.646 55.468 56.048 0.109 0.000 1.180 422 H CB 2.381 32.185 29.762 0.071 0.000 1.678 422 H HN 0.786 nan 8.280 nan 0.000 0.537 423 S N 2.102 117.954 115.700 0.254 0.000 2.549 423 S HA 0.576 5.046 4.470 0.000 0.000 0.280 423 S C -0.965 173.743 174.600 0.181 0.000 1.109 423 S CA -1.007 57.330 58.200 0.228 0.000 0.905 423 S CB 2.747 66.053 63.200 0.176 0.000 1.081 423 S HN 0.705 nan 8.310 nan 0.000 0.477 424 Q N 1.086 121.018 119.800 0.221 0.000 2.340 424 Q HA 0.605 4.945 4.340 0.000 0.000 0.276 424 Q C -1.966 174.100 176.000 0.111 0.000 1.048 424 Q CA -0.812 55.045 55.803 0.089 0.000 0.832 424 Q CB 2.129 30.896 28.738 0.049 0.000 1.373 424 Q HN 0.727 nan 8.270 nan 0.000 0.409 425 V N 4.248 124.109 119.914 -0.089 0.000 2.465 425 V HA 0.501 4.621 4.120 0.000 0.000 0.279 425 V C -0.462 175.458 176.094 -0.291 0.000 1.045 425 V CA -0.071 62.214 62.300 -0.026 0.000 0.938 425 V CB 0.264 32.075 31.823 -0.020 0.000 0.986 425 V HN 0.620 nan 8.190 nan 0.000 0.467 426 F N 1.632 121.597 119.950 0.024 0.000 2.697 426 F HA 0.821 5.348 4.527 0.000 0.000 0.386 426 F C 0.661 176.471 175.800 0.016 0.000 1.154 426 F CA -0.510 57.499 58.000 0.015 0.000 1.108 426 F CB 1.852 40.861 39.000 0.016 0.000 1.429 426 F HN 0.540 nan 8.300 nan 0.000 0.509 427 S N -1.560 114.268 115.700 0.212 0.000 2.880 427 S HA 0.630 5.100 4.470 0.000 0.000 0.308 427 S C -1.062 173.603 174.600 0.109 0.000 1.195 427 S CA -0.378 57.894 58.200 0.120 0.000 0.866 427 S CB 0.910 64.151 63.200 0.068 0.000 1.254 427 S HN 0.746 nan 8.310 nan 0.000 0.571 428 T N -0.176 114.422 114.554 0.074 0.000 2.912 428 T HA 0.773 5.123 4.350 0.000 0.000 0.280 428 T C 0.899 175.634 174.700 0.057 0.000 0.989 428 T CA -0.117 62.018 62.100 0.059 0.000 0.995 428 T CB 1.215 70.109 68.868 0.044 0.000 1.077 428 T HN 0.847 nan 8.240 nan 0.000 0.531 429 A N -0.188 122.662 122.820 0.049 0.000 2.035 429 A HA 0.591 4.911 4.320 0.000 0.000 0.208 429 A C 1.241 178.850 177.584 0.041 0.000 1.206 429 A CA 0.649 52.715 52.037 0.049 0.000 0.773 429 A CB -0.771 18.255 19.000 0.044 0.000 0.878 429 A HN 1.122 nan 8.150 nan 0.000 0.469 430 E N 0.451 120.670 120.200 0.032 0.000 2.222 430 E HA 0.514 4.864 4.350 0.000 0.000 0.267 430 E C -1.531 175.082 176.600 0.022 0.000 0.963 430 E CA -0.698 55.717 56.400 0.024 0.000 0.837 430 E CB 0.296 30.008 29.700 0.019 0.000 1.183 430 E HN 0.347 nan 8.360 nan 0.000 0.403 431 D N 0.790 121.199 120.400 0.016 0.000 2.389 431 D HA 0.394 5.034 4.640 0.000 0.000 0.247 431 D C 1.135 177.443 176.300 0.013 0.000 1.128 431 D CA 1.876 55.884 54.000 0.014 0.000 0.884 431 D CB 0.437 41.242 40.800 0.007 0.000 1.194 431 D HN 1.037 nan 8.370 nan 0.000 0.441 432 N N 1.466 120.175 118.700 0.015 0.000 2.782 432 N HA -0.292 4.448 4.740 0.000 0.000 0.251 432 N C 0.353 175.872 175.510 0.015 0.000 1.101 432 N CA 1.123 54.181 53.050 0.014 0.000 0.764 432 N CB -2.112 36.382 38.487 0.010 0.000 1.122 432 N HN 0.625 nan 8.380 nan 0.000 0.561 433 Q N 0.179 119.990 119.800 0.018 0.000 2.289 433 Q HA 0.369 4.709 4.340 0.000 0.000 0.273 433 Q C 1.551 177.562 176.000 0.019 0.000 1.029 433 Q CA 0.438 56.252 55.803 0.019 0.000 0.896 433 Q CB 0.401 29.152 28.738 0.022 0.000 1.182 433 Q HN 0.905 nan 8.270 nan 0.000 0.385 434 S N 2.137 117.848 115.700 0.017 0.000 2.492 434 S HA 0.370 4.840 4.470 0.000 0.000 0.218 434 S C 0.282 174.895 174.600 0.020 0.000 1.016 434 S CA 0.082 58.293 58.200 0.018 0.000 0.916 434 S CB 0.666 63.875 63.200 0.016 0.000 0.791 434 S HN 0.579 nan 8.310 nan 0.000 0.513 435 A N 1.065 123.895 122.820 0.017 0.000 2.556 435 A HA 0.760 5.080 4.320 0.000 0.000 0.294 435 A C -0.815 176.772 177.584 0.005 0.000 1.091 435 A CA -0.592 51.454 52.037 0.015 0.000 0.704 435 A CB 1.692 20.701 19.000 0.014 0.000 1.300 435 A HN 0.977 nan 8.150 nan 0.000 0.406 436 V N -1.270 118.640 119.914 -0.006 0.000 2.735 436 V HA 0.860 4.980 4.120 0.000 0.000 0.310 436 V C -0.101 175.945 176.094 -0.079 0.000 1.061 436 V CA -0.536 61.744 62.300 -0.034 0.000 0.913 436 V CB 1.566 33.368 31.823 -0.035 0.000 1.005 436 V HN 0.925 nan 8.190 nan 0.000 0.428 437 S N 4.523 120.165 115.700 -0.097 0.000 2.422 437 S HA 0.621 5.091 4.470 0.000 0.000 0.308 437 S C -0.260 174.202 174.600 -0.229 0.000 1.097 437 S CA -0.637 57.478 58.200 -0.143 0.000 1.099 437 S CB 0.250 63.399 63.200 -0.086 0.000 0.976 437 S HN 0.613 nan 8.310 nan 0.000 0.471 438 I N 5.632 125.923 120.570 -0.465 0.000 2.278 438 I HA 0.135 4.305 4.170 0.000 0.000 0.296 438 I C 0.606 176.532 176.117 -0.319 0.000 1.121 438 I CA 0.011 60.959 61.300 -0.587 0.000 1.267 438 I CB -0.346 36.837 38.000 -1.361 0.000 1.447 438 I HN 0.716 nan 8.210 nan 0.000 0.509 439 H N 5.831 124.773 119.070 -0.213 0.000 2.690 439 H HA 0.408 4.964 4.556 0.000 0.000 0.289 439 H C -0.647 174.670 175.328 -0.018 0.000 1.089 439 H CA -0.690 55.303 56.048 -0.092 0.000 1.299 439 H CB 1.021 30.747 29.762 -0.060 0.000 1.405 439 H HN 0.321 nan 8.280 nan 0.000 0.463 440 V N 7.296 127.366 119.914 0.260 0.000 2.637 440 V HA 0.116 4.237 4.120 0.000 0.000 0.296 440 V C 0.237 176.407 176.094 0.126 0.000 1.046 440 V CA 0.007 62.435 62.300 0.213 0.000 1.066 440 V CB 0.852 32.770 31.823 0.158 0.000 0.968 440 V HN 0.625 nan 8.190 nan 0.000 0.483 441 L N 4.170 125.460 121.223 0.110 0.000 2.434 441 L HA 0.592 4.932 4.340 0.000 0.000 0.260 441 L C -0.658 176.247 176.870 0.057 0.000 0.983 441 L CA -0.527 54.321 54.840 0.013 0.000 0.820 441 L CB 2.308 44.298 42.059 -0.116 0.000 1.361 441 L HN 0.635 nan 8.230 nan 0.000 0.410 442 Q N 1.238 121.056 119.800 0.031 0.000 2.325 442 Q HA 0.749 5.089 4.340 0.000 0.000 0.270 442 Q C -0.819 175.183 176.000 0.003 0.000 1.020 442 Q CA -0.381 55.442 55.803 0.033 0.000 0.785 442 Q CB 2.286 31.049 28.738 0.042 0.000 1.259 442 Q HN 0.850 nan 8.270 nan 0.000 0.452 443 G N 2.081 110.878 108.800 -0.005 0.000 2.316 443 G HA2 0.109 4.069 3.960 0.000 0.000 0.296 443 G HA3 0.109 4.069 3.960 0.000 0.000 0.296 443 G C -0.770 174.118 174.900 -0.020 0.000 1.399 443 G CA -0.508 44.582 45.100 -0.017 0.000 0.833 443 G HN 0.493 nan 8.290 nan 0.000 0.565 444 E N -0.455 119.732 120.200 -0.022 0.000 2.562 444 E HA 0.124 4.474 4.350 0.000 0.000 0.214 444 E C 0.949 177.535 176.600 -0.022 0.000 0.979 444 E CA -0.175 56.214 56.400 -0.019 0.000 1.002 444 E CB 0.770 30.461 29.700 -0.014 0.000 1.048 444 E HN 0.353 nan 8.360 nan 0.000 0.488 445 R N 0.706 121.185 120.500 -0.034 0.000 2.652 445 R HA 0.324 4.665 4.340 0.000 0.000 0.272 445 R C 1.506 177.786 176.300 -0.033 0.000 1.162 445 R CA 0.367 56.440 56.100 -0.045 0.000 1.199 445 R CB -0.115 30.138 30.300 -0.078 0.000 1.166 445 R HN 0.023 nan 8.270 nan 0.000 0.597 446 K N 0.798 121.177 120.400 -0.035 0.000 2.335 446 K HA 0.117 4.437 4.320 0.000 0.000 0.195 446 K C 1.084 177.677 176.600 -0.012 0.000 1.058 446 K CA 0.589 56.910 56.287 0.055 0.000 0.988 446 K CB 0.024 32.653 32.500 0.215 0.000 0.880 446 K HN 0.316 nan 8.250 nan 0.000 0.513 447 R N 0.665 120.987 120.500 -0.297 0.000 2.267 447 R HA 0.389 4.729 4.340 0.000 0.000 0.319 447 R C 1.168 177.358 176.300 -0.182 0.000 1.067 447 R CA 0.214 56.054 56.100 -0.435 0.000 0.936 447 R CB 1.281 31.221 30.300 -0.600 0.000 1.006 447 R HN 0.395 nan 8.270 nan 0.000 0.452 448 A N 3.345 126.105 122.820 -0.099 0.000 2.131 448 A HA -0.179 4.141 4.320 0.000 0.000 0.220 448 A C 1.959 179.468 177.584 -0.126 0.000 1.158 448 A CA 1.856 53.824 52.037 -0.115 0.000 0.665 448 A CB -0.192 18.738 19.000 -0.117 0.000 0.795 448 A HN 0.816 nan 8.150 nan 0.000 0.460 449 A N -0.572 122.181 122.820 -0.111 0.000 2.067 449 A HA -0.014 4.306 4.320 0.000 0.000 0.217 449 A C 1.106 178.639 177.584 -0.084 0.000 1.156 449 A CA 1.266 53.256 52.037 -0.079 0.000 0.683 449 A CB -0.145 18.811 19.000 -0.073 0.000 0.808 449 A HN 0.356 nan 8.150 nan 0.000 0.455 450 D N 0.557 120.888 120.400 -0.115 0.000 2.460 450 D HA 0.145 4.785 4.640 0.000 0.000 0.229 450 D C -0.332 175.925 176.300 -0.072 0.000 1.170 450 D CA 0.088 54.031 54.000 -0.095 0.000 0.827 450 D CB 0.011 40.738 40.800 -0.122 0.000 0.973 450 D HN 0.286 nan 8.370 nan 0.000 0.496 451 N N 0.236 118.895 118.700 -0.068 0.000 2.701 451 N HA 0.232 4.972 4.740 0.000 0.000 0.290 451 N C -0.374 175.115 175.510 -0.035 0.000 1.338 451 N CA -0.636 52.382 53.050 -0.054 0.000 0.799 451 N CB 1.418 39.864 38.487 -0.068 0.000 1.491 451 N HN -0.231 nan 8.380 nan 0.000 0.540 452 K N 0.169 120.558 120.400 -0.018 0.000 2.258 452 K HA 0.270 4.591 4.320 0.000 0.000 0.284 452 K C -0.515 176.097 176.600 0.019 0.000 1.051 452 K CA -0.086 56.205 56.287 0.006 0.000 0.923 452 K CB 0.463 32.972 32.500 0.014 0.000 1.046 452 K HN 0.372 nan 8.250 nan 0.000 0.474 453 S N 5.014 120.747 115.700 0.056 0.000 2.411 453 S HA 0.257 4.727 4.470 0.000 0.000 0.294 453 S C 0.781 175.448 174.600 0.111 0.000 1.115 453 S CA -0.610 57.669 58.200 0.131 0.000 1.071 453 S CB -0.037 63.327 63.200 0.273 0.000 0.967 453 S HN 0.663 nan 8.310 nan 0.000 0.488 454 L N 4.652 125.941 121.223 0.110 0.000 2.477 454 L HA 0.416 4.756 4.340 0.000 0.000 0.220 454 L C 1.275 178.194 176.870 0.081 0.000 1.106 454 L CA 0.182 55.069 54.840 0.078 0.000 0.851 454 L CB -0.296 41.803 42.059 0.067 0.000 0.994 454 L HN 0.796 nan 8.230 nan 0.000 0.462 455 G N -1.096 107.783 108.800 0.131 0.000 2.321 455 G HA2 0.476 4.436 3.960 0.000 0.000 0.298 455 G HA3 0.476 4.436 3.960 0.000 0.000 0.298 455 G C -1.888 173.101 174.900 0.148 0.000 1.385 455 G CA 0.033 45.200 45.100 0.112 0.000 0.856 455 G HN 0.055 nan 8.290 nan 0.000 0.584 456 Q N -1.285 118.580 119.800 0.107 0.000 2.386 456 Q HA 0.896 5.237 4.340 0.000 0.000 0.274 456 Q C -1.000 175.107 176.000 0.179 0.000 1.011 456 Q CA -0.257 55.577 55.803 0.051 0.000 0.867 456 Q CB 1.864 30.493 28.738 -0.182 0.000 1.409 456 Q HN 2.263 nan 8.270 nan 0.000 0.395 457 F N -1.078 118.850 119.950 -0.036 0.000 2.668 457 F HA 0.788 5.315 4.527 0.000 0.000 0.309 457 F C -0.783 175.003 175.800 -0.023 0.000 1.117 457 F CA -1.328 56.652 58.000 -0.032 0.000 0.951 457 F CB 1.541 40.523 39.000 -0.030 0.000 1.323 457 F HN 0.561 nan 8.300 nan 0.000 0.451 458 N N 1.337 120.161 118.700 0.206 0.000 2.399 458 N HA 0.595 5.335 4.740 0.000 0.000 0.295 458 N C -1.831 173.773 175.510 0.156 0.000 1.048 458 N CA -0.787 52.314 53.050 0.085 0.000 0.886 458 N CB 2.171 40.688 38.487 0.050 0.000 1.185 458 N HN 0.733 nan 8.380 nan 0.000 0.487 459 L N 2.647 123.923 121.223 0.088 0.000 2.337 459 L HA 0.468 4.809 4.340 0.000 0.000 0.269 459 L C -0.985 175.921 176.870 0.059 0.000 1.018 459 L CA -0.485 54.420 54.840 0.109 0.000 0.876 459 L CB -0.048 42.078 42.059 0.112 0.000 1.236 459 L HN 0.597 nan 8.230 nan 0.000 0.436 460 D N 2.463 122.895 120.400 0.055 0.000 2.539 460 D HA 0.698 5.338 4.640 0.000 0.000 0.280 460 D C 0.971 177.292 176.300 0.035 0.000 1.208 460 D CA -0.063 53.959 54.000 0.037 0.000 1.088 460 D CB 0.269 41.088 40.800 0.031 0.000 1.149 460 D HN 0.680 nan 8.370 nan 0.000 0.596 461 G N -1.361 107.455 108.800 0.028 0.000 2.143 461 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 461 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 461 G C 0.029 174.945 174.900 0.026 0.000 0.991 461 G CA 0.121 45.236 45.100 0.025 0.000 0.689 461 G HN 0.501 nan 8.290 nan 0.000 0.522 462 I N 1.491 122.078 120.570 0.028 0.000 2.505 462 I HA 0.101 4.271 4.170 0.000 0.000 0.287 462 I C 0.466 176.597 176.117 0.024 0.000 1.104 462 I CA -0.766 60.551 61.300 0.029 0.000 1.387 462 I CB 0.267 38.286 38.000 0.031 0.000 1.404 462 I HN 0.025 nan 8.210 nan 0.000 0.528 463 N N 8.371 127.084 118.700 0.023 0.000 2.412 463 N HA 0.087 4.827 4.740 0.000 0.000 0.258 463 N C -2.218 173.303 175.510 0.019 0.000 1.236 463 N CA -0.925 52.136 53.050 0.019 0.000 0.882 463 N CB 0.061 38.558 38.487 0.018 0.000 1.066 463 N HN 0.302 nan 8.380 nan 0.000 0.465 464 P HA 0.034 nan 4.420 nan 0.000 0.261 464 P C -0.901 176.408 177.300 0.016 0.000 1.165 464 P CA 0.542 63.651 63.100 0.015 0.000 0.759 464 P CB 0.418 32.125 31.700 0.012 0.000 0.772 465 A N 3.610 126.440 122.820 0.017 0.000 2.606 465 A HA 0.807 5.127 4.320 0.000 0.000 0.293 465 A C -2.733 174.862 177.584 0.018 0.000 1.082 465 A CA -1.351 50.697 52.037 0.018 0.000 0.685 465 A CB 0.349 19.361 19.000 0.021 0.000 1.284 465 A HN 0.435 nan 8.150 nan 0.000 0.408 466 P HA 0.511 nan 4.420 nan 0.000 0.267 466 P C 0.371 177.686 177.300 0.025 0.000 1.205 466 P CA 1.101 64.211 63.100 0.017 0.000 0.765 466 P CB -0.050 31.659 31.700 0.015 0.000 0.828 467 R N 2.165 122.681 120.500 0.026 0.000 2.619 467 R HA 0.415 4.755 4.340 0.000 0.000 0.268 467 R C 1.840 178.169 176.300 0.047 0.000 0.990 467 R CA 0.942 57.064 56.100 0.037 0.000 1.092 467 R CB -1.458 28.864 30.300 0.038 0.000 0.935 467 R HN 1.941 nan 8.270 nan 0.000 0.415 468 G N 0.221 109.051 108.800 0.050 0.000 2.179 468 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 468 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 468 G C 1.129 176.051 174.900 0.037 0.000 0.977 468 G CA 0.887 46.016 45.100 0.048 0.000 0.641 468 G HN 0.655 nan 8.290 nan 0.000 0.533 469 M N 0.034 119.655 119.600 0.035 0.000 2.552 469 M HA 0.133 4.613 4.480 0.000 0.000 0.264 469 M C -1.473 174.846 176.300 0.031 0.000 1.159 469 M CA 0.424 55.741 55.300 0.029 0.000 1.176 469 M CB -0.693 31.922 32.600 0.025 0.000 1.327 469 M HN 0.081 nan 8.290 nan 0.000 0.481 470 P HA 0.055 nan 4.420 nan 0.000 0.269 470 P C -1.096 176.232 177.300 0.048 0.000 1.215 470 P CA 0.369 63.493 63.100 0.040 0.000 0.780 470 P CB 0.391 32.117 31.700 0.042 0.000 0.898 471 Q N 1.478 121.308 119.800 0.051 0.000 2.341 471 Q HA 0.511 4.852 4.340 0.000 0.000 0.268 471 Q C -0.833 175.216 176.000 0.081 0.000 1.013 471 Q CA -0.485 55.354 55.803 0.060 0.000 0.798 471 Q CB 1.476 30.241 28.738 0.045 0.000 1.253 471 Q HN 0.292 nan 8.270 nan 0.000 0.457 472 I N 1.953 122.593 120.570 0.117 0.000 2.436 472 I HA 0.310 4.480 4.170 0.000 0.000 0.289 472 I C -0.183 176.054 176.117 0.200 0.000 1.010 472 I CA -0.581 60.801 61.300 0.138 0.000 1.098 472 I CB 1.787 39.864 38.000 0.129 0.000 1.266 472 I HN 0.680 nan 8.210 nan 0.000 0.434 473 E N 5.676 125.982 120.200 0.177 0.000 2.151 473 E HA 0.539 4.889 4.350 0.000 0.000 0.275 473 E C -1.528 175.209 176.600 0.227 0.000 0.936 473 E CA -0.512 56.016 56.400 0.212 0.000 0.777 473 E CB 1.729 31.519 29.700 0.149 0.000 1.108 473 E HN 0.377 nan 8.360 nan 0.000 0.401 474 V N 4.169 124.265 119.914 0.304 0.000 2.398 474 V HA 0.330 4.450 4.120 0.000 0.000 0.286 474 V C -0.190 176.109 176.094 0.341 0.000 1.026 474 V CA -0.554 61.908 62.300 0.270 0.000 0.868 474 V CB 1.742 33.665 31.823 0.166 0.000 0.982 474 V HN 0.735 nan 8.190 nan 0.000 0.443 475 T N 5.876 120.615 114.554 0.309 0.000 2.833 475 T HA 0.539 4.890 4.350 0.000 0.000 0.297 475 T C -0.696 174.199 174.700 0.324 0.000 1.015 475 T CA -0.126 62.153 62.100 0.298 0.000 0.963 475 T CB 0.310 69.286 68.868 0.180 0.000 0.955 475 T HN 0.279 nan 8.240 nan 0.000 0.449 476 F N 2.933 122.965 119.950 0.137 0.000 2.411 476 F HA 0.420 4.947 4.527 0.000 0.000 0.350 476 F C 0.772 176.629 175.800 0.096 0.000 1.114 476 F CA -1.006 57.069 58.000 0.124 0.000 1.135 476 F CB 0.970 40.048 39.000 0.131 0.000 1.120 476 F HN 0.407 nan 8.300 nan 0.000 0.495 477 D N 5.585 126.096 120.400 0.185 0.000 2.575 477 D HA 0.356 4.996 4.640 0.000 0.000 0.250 477 D C -1.098 175.313 176.300 0.184 0.000 1.279 477 D CA -0.184 53.913 54.000 0.163 0.000 0.925 477 D CB 1.294 42.182 40.800 0.148 0.000 1.261 477 D HN 0.367 nan 8.370 nan 0.000 0.567 478 I N 2.949 123.594 120.570 0.124 0.000 2.362 478 I HA 0.218 4.388 4.170 0.000 0.000 0.289 478 I C 0.281 176.450 176.117 0.088 0.000 0.994 478 I CA -0.962 60.387 61.300 0.082 0.000 1.158 478 I CB 1.525 39.560 38.000 0.058 0.000 1.315 478 I HN 0.245 nan 8.210 nan 0.000 0.451 479 D N 5.181 125.648 120.400 0.111 0.000 2.478 479 D HA 0.316 4.956 4.640 0.000 0.000 0.269 479 D C 1.223 177.552 176.300 0.049 0.000 1.232 479 D CA -0.602 53.452 54.000 0.091 0.000 1.059 479 D CB 0.762 41.643 40.800 0.135 0.000 1.104 479 D HN 0.492 nan 8.370 nan 0.000 0.566 480 A N -0.338 122.505 122.820 0.038 0.000 1.978 480 A HA -0.183 4.137 4.320 0.000 0.000 0.220 480 A C 1.370 178.967 177.584 0.021 0.000 1.170 480 A CA 1.600 53.652 52.037 0.025 0.000 0.636 480 A CB -0.762 18.250 19.000 0.020 0.000 0.810 480 A HN 0.544 nan 8.150 nan 0.000 0.448 481 D N -0.874 119.540 120.400 0.024 0.000 2.378 481 D HA 0.209 4.850 4.640 0.000 0.000 0.227 481 D C 1.381 177.683 176.300 0.002 0.000 1.012 481 D CA 1.077 55.085 54.000 0.014 0.000 0.905 481 D CB -0.409 40.401 40.800 0.017 0.000 0.895 481 D HN 0.636 nan 8.370 nan 0.000 0.532 482 G N 0.897 109.699 108.800 0.004 0.000 2.160 482 G HA2 -0.310 3.651 3.960 0.000 0.000 0.251 482 G HA3 -0.310 3.651 3.960 0.000 0.000 0.251 482 G C 0.213 175.088 174.900 -0.041 0.000 1.008 482 G CA -0.183 44.914 45.100 -0.006 0.000 0.724 482 G HN 0.388 nan 8.290 nan 0.000 0.514 483 I N 0.340 120.866 120.570 -0.072 0.000 2.342 483 I HA 0.406 4.577 4.170 0.000 0.000 0.291 483 I C 0.531 176.424 176.117 -0.372 0.000 1.010 483 I CA -0.944 60.238 61.300 -0.196 0.000 1.308 483 I CB 1.263 39.145 38.000 -0.198 0.000 1.400 483 I HN 0.095 nan 8.210 nan 0.000 0.488 484 L N 7.819 128.835 121.223 -0.345 0.000 2.305 484 L HA 0.323 4.663 4.340 0.000 0.000 0.281 484 L C -0.499 176.068 176.870 -0.505 0.000 1.085 484 L CA 0.161 54.812 54.840 -0.314 0.000 0.813 484 L CB 0.208 42.178 42.059 -0.147 0.000 1.157 484 L HN 0.438 nan 8.230 nan 0.000 0.436 485 H N 5.309 124.321 119.070 -0.098 0.000 2.792 485 H HA 0.368 4.925 4.556 0.001 0.000 0.298 485 H C -1.069 174.154 175.328 -0.175 0.000 1.042 485 H CA -0.587 55.389 56.048 -0.119 0.000 1.300 485 H CB 1.236 30.954 29.762 -0.074 0.000 1.431 485 H HN 0.318 nan 8.280 nan 0.000 0.496 486 V N 3.477 123.299 119.914 -0.153 0.000 2.350 486 V HA 0.238 4.358 4.120 0.000 0.000 0.276 486 V C 0.521 176.614 176.094 -0.002 0.000 1.028 486 V CA -0.531 61.643 62.300 -0.210 0.000 0.860 486 V CB 1.100 32.745 31.823 -0.298 0.000 0.990 486 V HN 0.787 nan 8.190 nan 0.000 0.453 487 S N 3.971 119.730 115.700 0.098 0.000 2.536 487 S HA 0.935 5.405 4.470 0.000 0.000 0.298 487 S C -0.508 174.265 174.600 0.288 0.000 1.083 487 S CA -0.395 57.889 58.200 0.141 0.000 0.995 487 S CB 2.219 65.452 63.200 0.054 0.000 1.058 487 S HN 1.258 nan 8.310 nan 0.000 0.488 488 A N 2.113 125.141 122.820 0.346 0.000 2.356 488 A HA 0.813 5.133 4.320 0.000 0.000 0.310 488 A C -0.647 177.049 177.584 0.188 0.000 1.075 488 A CA -0.787 51.413 52.037 0.271 0.000 0.746 488 A CB 1.375 20.542 19.000 0.278 0.000 1.221 488 A HN 0.869 nan 8.150 nan 0.000 0.443 489 K N 2.276 122.759 120.400 0.139 0.000 2.507 489 K HA 0.196 4.516 4.320 0.000 0.000 0.251 489 K C -1.509 175.144 176.600 0.089 0.000 0.943 489 K CA -0.586 55.762 56.287 0.102 0.000 0.794 489 K CB 1.486 34.036 32.500 0.082 0.000 1.188 489 K HN 0.804 nan 8.250 nan 0.000 0.428 490 D N 3.933 124.378 120.400 0.074 0.000 2.368 490 D HA -0.004 4.636 4.640 0.000 0.000 0.268 490 D C 0.719 177.052 176.300 0.056 0.000 1.298 490 D CA 0.476 54.514 54.000 0.064 0.000 0.938 490 D CB 1.164 41.996 40.800 0.052 0.000 1.101 490 D HN 0.715 nan 8.370 nan 0.000 0.509 491 K N 2.458 122.894 120.400 0.059 0.000 2.633 491 K HA -0.112 4.208 4.320 0.000 0.000 0.193 491 K C 1.273 177.896 176.600 0.038 0.000 1.033 491 K CA 1.565 57.881 56.287 0.049 0.000 0.980 491 K CB -1.144 31.386 32.500 0.050 0.000 0.800 491 K HN 0.728 nan 8.250 nan 0.000 0.493 492 N N -0.566 118.155 118.700 0.036 0.000 3.326 492 N HA -0.013 4.728 4.740 0.000 0.000 0.234 492 N C 1.989 177.515 175.510 0.027 0.000 1.050 492 N CA 1.038 54.106 53.050 0.029 0.000 1.141 492 N CB -0.340 38.164 38.487 0.028 0.000 1.551 492 N HN 0.649 nan 8.380 nan 0.000 0.630 493 S N -0.581 115.136 115.700 0.029 0.000 2.584 493 S HA 0.306 4.776 4.470 0.000 0.000 0.240 493 S C 1.955 176.571 174.600 0.026 0.000 0.975 493 S CA 1.476 59.692 58.200 0.026 0.000 0.949 493 S CB -0.915 62.302 63.200 0.027 0.000 0.761 493 S HN 1.986 nan 8.310 nan 0.000 0.536 494 G N 0.179 108.997 108.800 0.030 0.000 2.257 494 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 494 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 494 G C 0.412 175.331 174.900 0.032 0.000 0.984 494 G CA 0.821 45.938 45.100 0.029 0.000 0.626 494 G HN 1.275 nan 8.290 nan 0.000 0.540 495 K N 0.516 120.937 120.400 0.035 0.000 2.518 495 K HA 0.568 4.889 4.320 0.000 0.000 0.276 495 K C 0.309 176.938 176.600 0.050 0.000 0.974 495 K CA 1.174 57.484 56.287 0.038 0.000 0.986 495 K CB 0.324 32.848 32.500 0.041 0.000 0.901 495 K HN 1.046 nan 8.250 nan 0.000 0.497 496 E N 0.230 120.458 120.200 0.047 0.000 2.311 496 E HA 0.491 4.841 4.350 0.000 0.000 0.281 496 E C -0.903 175.720 176.600 0.039 0.000 0.905 496 E CA -0.275 56.159 56.400 0.057 0.000 0.778 496 E CB 1.354 31.077 29.700 0.038 0.000 1.240 496 E HN 0.851 nan 8.360 nan 0.000 0.410 497 Q N 2.741 122.585 119.800 0.073 0.000 2.351 497 Q HA 0.677 5.018 4.340 0.000 0.000 0.273 497 Q C -1.059 174.786 176.000 -0.257 0.000 1.077 497 Q CA -0.620 55.166 55.803 -0.028 0.000 0.843 497 Q CB 1.934 30.735 28.738 0.105 0.000 1.367 497 Q HN 0.533 nan 8.270 nan 0.000 0.449 498 K N -0.080 120.024 120.400 -0.494 0.000 2.480 498 K HA 0.860 5.180 4.320 0.000 0.000 0.258 498 K C -1.268 174.874 176.600 -0.763 0.000 0.990 498 K CA -0.792 55.123 56.287 -0.620 0.000 0.857 498 K CB 2.726 35.065 32.500 -0.268 0.000 1.384 498 K HN 0.704 nan 8.250 nan 0.000 0.446 499 I N 0.501 120.710 120.570 -0.601 0.000 2.722 499 I HA 0.261 4.431 4.170 0.000 0.000 0.292 499 I C -1.618 174.384 176.117 -0.192 0.000 1.267 499 I CA -0.241 60.838 61.300 -0.368 0.000 1.036 499 I CB 2.550 40.358 38.000 -0.320 0.000 1.281 499 I HN 0.503 nan 8.210 nan 0.000 0.423 500 T N 7.791 122.270 114.554 -0.125 0.000 2.786 500 T HA 0.590 4.940 4.350 0.000 0.000 0.283 500 T C -0.511 174.118 174.700 -0.119 0.000 0.992 500 T CA -0.219 61.815 62.100 -0.111 0.000 0.954 500 T CB 0.945 69.792 68.868 -0.036 0.000 0.934 500 T HN 0.285 nan 8.240 nan 0.000 0.440 501 I N 4.402 124.880 120.570 -0.153 0.000 2.362 501 I HA 0.340 4.510 4.170 0.000 0.000 0.289 501 I C 0.573 176.616 176.117 -0.124 0.000 0.994 501 I CA -1.009 60.227 61.300 -0.107 0.000 1.158 501 I CB 1.406 39.358 38.000 -0.080 0.000 1.315 501 I HN 0.511 nan 8.210 nan 0.000 0.451 502 K N 5.074 125.423 120.400 -0.084 0.000 2.258 502 K HA 0.418 4.738 4.320 0.000 0.000 0.264 502 K C 0.889 177.456 176.600 -0.055 0.000 1.007 502 K CA -0.322 55.922 56.287 -0.072 0.000 0.941 502 K CB 0.996 33.469 32.500 -0.045 0.000 0.966 502 K HN 0.630 nan 8.250 nan 0.000 0.480 503 A N 1.746 124.537 122.820 -0.048 0.000 2.076 503 A HA -0.172 4.148 4.320 0.000 0.000 0.220 503 A C 2.081 179.655 177.584 -0.016 0.000 1.160 503 A CA 1.756 53.776 52.037 -0.029 0.000 0.653 503 A CB -0.887 18.099 19.000 -0.022 0.000 0.801 503 A HN 0.898 nan 8.150 nan 0.000 0.455 504 S N -0.566 115.124 115.700 -0.016 0.000 2.555 504 S HA 0.078 4.548 4.470 0.000 0.000 0.230 504 S C 0.809 175.405 174.600 -0.007 0.000 0.978 504 S CA 0.471 58.666 58.200 -0.009 0.000 0.934 504 S CB -0.372 62.823 63.200 -0.009 0.000 0.766 504 S HN 0.312 nan 8.310 nan 0.000 0.533 505 S N 1.230 116.924 115.700 -0.009 0.000 2.584 505 S HA 0.698 5.168 4.470 0.000 0.000 0.273 505 S C 0.635 175.238 174.600 0.005 0.000 1.311 505 S CA 0.037 58.235 58.200 -0.003 0.000 1.034 505 S CB 0.907 64.102 63.200 -0.008 0.000 0.939 505 S HN 1.078 nan 8.310 nan 0.000 0.513 506 G N 1.044 109.851 108.800 0.011 0.000 2.362 506 G HA2 -0.057 3.903 3.960 0.000 0.000 0.517 506 G HA3 -0.057 3.903 3.960 0.000 0.000 0.517 506 G C -1.371 173.536 174.900 0.012 0.000 1.256 506 G CA -1.149 43.960 45.100 0.016 0.000 1.027 506 G HN 0.655 nan 8.290 nan 0.000 0.491 507 L N 1.778 123.008 121.223 0.012 0.000 2.349 507 L HA 0.319 4.659 4.340 0.000 0.000 0.275 507 L C 1.214 178.088 176.870 0.007 0.000 1.115 507 L CA -0.863 53.982 54.840 0.008 0.000 0.820 507 L CB 0.772 42.835 42.059 0.006 0.000 1.135 507 L HN 0.868 nan 8.230 nan 0.000 0.445 508 N N 1.818 120.521 118.700 0.005 0.000 2.285 508 N HA -0.032 4.708 4.740 0.000 0.000 0.262 508 N C 0.569 176.081 175.510 0.004 0.000 1.299 508 N CA -0.193 52.860 53.050 0.004 0.000 0.930 508 N CB 0.290 38.778 38.487 0.003 0.000 1.157 508 N HN 0.537 nan 8.380 nan 0.000 0.532 509 E N -0.836 119.366 120.200 0.003 0.000 2.171 509 E HA -0.207 4.143 4.350 0.000 0.000 0.197 509 E C 0.683 177.285 176.600 0.002 0.000 0.997 509 E CA 1.388 57.790 56.400 0.003 0.000 0.810 509 E CB -0.067 29.635 29.700 0.003 0.000 0.738 509 E HN 0.562 nan 8.360 nan 0.000 0.467 510 D N 0.730 121.131 120.400 0.002 0.000 2.075 510 D HA -0.141 4.499 4.640 0.000 0.000 0.196 510 D C 1.803 178.103 176.300 0.000 0.000 0.985 510 D CA 0.982 54.983 54.000 0.001 0.000 0.834 510 D CB -0.160 40.641 40.800 0.000 0.000 0.987 510 D HN 0.234 nan 8.370 nan 0.000 0.452 511 E N 0.598 120.799 120.200 0.000 0.000 2.171 511 E HA -0.175 4.176 4.350 0.000 0.000 0.197 511 E C 2.325 178.925 176.600 -0.001 0.000 0.997 511 E CA 0.518 56.918 56.400 -0.001 0.000 0.810 511 E CB -0.117 29.583 29.700 0.000 0.000 0.738 511 E HN 0.369 nan 8.360 nan 0.000 0.467 512 I N 0.976 121.547 120.570 0.001 0.000 2.286 512 I HA -0.295 3.876 4.170 0.000 0.000 0.248 512 I C 2.464 178.581 176.117 0.000 0.000 1.115 512 I CA 1.227 62.528 61.300 0.002 0.000 1.392 512 I CB -0.228 37.774 38.000 0.004 0.000 1.065 512 I HN 0.132 nan 8.210 nan 0.000 0.418 513 Q N 0.531 120.331 119.800 -0.000 0.000 2.123 513 Q HA -0.228 4.112 4.340 0.000 0.000 0.199 513 Q C 2.239 178.237 176.000 -0.003 0.000 0.966 513 Q CA 1.255 57.058 55.803 -0.001 0.000 0.845 513 Q CB -0.105 28.633 28.738 -0.000 0.000 0.907 513 Q HN 0.402 nan 8.270 nan 0.000 0.439 514 K N 0.614 121.012 120.400 -0.003 0.000 2.057 514 K HA -0.213 4.107 4.320 0.000 0.000 0.207 514 K C 2.134 178.730 176.600 -0.008 0.000 1.049 514 K CA 1.338 57.622 56.287 -0.005 0.000 0.931 514 K CB -0.057 32.440 32.500 -0.006 0.000 0.714 514 K HN 0.055 nan 8.250 nan 0.000 0.440 515 M N 1.015 120.610 119.600 -0.008 0.000 2.065 515 M HA -0.158 4.322 4.480 0.000 0.000 0.259 515 M C 1.790 178.084 176.300 -0.010 0.000 1.069 515 M CA 1.671 56.965 55.300 -0.010 0.000 1.110 515 M CB -0.447 32.148 32.600 -0.008 0.000 1.328 515 M HN 0.040 nan 8.290 nan 0.000 0.405 516 V N 0.665 120.575 119.914 -0.006 0.000 2.332 516 V HA -0.317 3.803 4.120 0.000 0.000 0.248 516 V C 2.992 179.083 176.094 -0.006 0.000 1.055 516 V CA 2.690 64.987 62.300 -0.005 0.000 1.038 516 V CB -1.916 29.905 31.823 -0.003 0.000 0.651 516 V HN 0.719 nan 8.190 nan 0.000 0.450 517 R N 0.233 120.729 120.500 -0.006 0.000 2.075 517 R HA -0.229 4.111 4.340 0.000 0.000 0.230 517 R C 2.057 178.352 176.300 -0.008 0.000 1.140 517 R CA 2.042 58.138 56.100 -0.006 0.000 0.928 517 R CB -1.641 28.656 30.300 -0.005 0.000 0.834 517 R HN 0.603 nan 8.270 nan 0.000 0.429 518 D N 0.511 120.904 120.400 -0.010 0.000 2.191 518 D HA -0.194 4.446 4.640 0.000 0.000 0.195 518 D C 2.180 178.471 176.300 -0.015 0.000 1.003 518 D CA 1.946 55.938 54.000 -0.014 0.000 0.867 518 D CB -0.478 40.311 40.800 -0.018 0.000 0.926 518 D HN 0.575 nan 8.370 nan 0.000 0.450 519 A N 1.183 123.995 122.820 -0.014 0.000 1.892 519 A HA -0.257 4.063 4.320 0.000 0.000 0.218 519 A C 2.102 179.681 177.584 -0.008 0.000 1.188 519 A CA 1.925 53.954 52.037 -0.013 0.000 0.631 519 A CB -0.573 18.421 19.000 -0.011 0.000 0.822 519 A HN 0.316 nan 8.150 nan 0.000 0.447 520 E N -0.188 120.008 120.200 -0.006 0.000 2.107 520 E HA 0.033 4.383 4.350 0.000 0.000 0.191 520 E C 2.286 178.884 176.600 -0.003 0.000 0.982 520 E CA 0.783 57.181 56.400 -0.004 0.000 0.809 520 E CB -0.321 29.377 29.700 -0.003 0.000 0.756 520 E HN 0.602 nan 8.360 nan 0.000 0.459 521 A N 2.153 124.970 122.820 -0.005 0.000 1.877 521 A HA -0.175 4.145 4.320 0.000 0.000 0.216 521 A C 1.860 179.442 177.584 -0.004 0.000 1.186 521 A CA 1.462 53.496 52.037 -0.005 0.000 0.620 521 A CB -0.358 18.638 19.000 -0.007 0.000 0.822 521 A HN 0.143 nan 8.150 nan 0.000 0.443 522 N N -0.171 118.525 118.700 -0.006 0.000 2.353 522 N HA 0.139 4.879 4.740 0.000 0.000 0.185 522 N C 1.707 177.218 175.510 0.001 0.000 1.098 522 N CA 0.795 53.842 53.050 -0.005 0.000 0.872 522 N CB -0.142 38.336 38.487 -0.015 0.000 0.970 522 N HN 0.449 nan 8.380 nan 0.000 0.467 523 A N 1.713 124.534 122.820 0.002 0.000 1.942 523 A HA -0.386 3.934 4.320 0.000 0.000 0.227 523 A C 2.336 179.929 177.584 0.015 0.000 1.445 523 A CA 3.042 55.084 52.037 0.007 0.000 0.704 523 A CB -1.151 17.852 19.000 0.005 0.000 0.841 523 A HN 0.512 nan 8.150 nan 0.000 0.495 524 E N -1.190 119.019 120.200 0.014 0.000 2.028 524 E HA 0.116 4.466 4.350 0.000 0.000 0.191 524 E C 2.463 179.080 176.600 0.030 0.000 0.988 524 E CA 2.094 58.505 56.400 0.019 0.000 0.799 524 E CB -1.308 28.400 29.700 0.014 0.000 0.755 524 E HN 1.422 nan 8.360 nan 0.000 0.447 525 A N 1.177 124.013 122.820 0.026 0.000 2.024 525 A HA -0.212 4.108 4.320 0.000 0.000 0.220 525 A C 2.048 179.669 177.584 0.062 0.000 1.164 525 A CA 1.983 54.042 52.037 0.037 0.000 0.643 525 A CB -0.411 18.601 19.000 0.019 0.000 0.806 525 A HN 0.444 nan 8.150 nan 0.000 0.451 526 D N -0.801 119.630 120.400 0.050 0.000 2.149 526 D HA -0.021 4.619 4.640 0.000 0.000 0.201 526 D C 2.557 178.928 176.300 0.118 0.000 0.972 526 D CA 1.639 55.686 54.000 0.078 0.000 0.835 526 D CB -0.303 40.520 40.800 0.038 0.000 0.966 526 D HN 0.471 nan 8.370 nan 0.000 0.476 527 R N 1.591 122.134 120.500 0.071 0.000 2.120 527 R HA -0.111 4.229 4.340 0.000 0.000 0.234 527 R C 2.071 178.407 176.300 0.060 0.000 1.123 527 R CA 1.484 57.618 56.100 0.056 0.000 0.975 527 R CB -1.084 29.235 30.300 0.031 0.000 0.866 527 R HN 0.261 nan 8.270 nan 0.000 0.446 528 K N -1.156 119.289 120.400 0.075 0.000 2.097 528 K HA -0.021 4.300 4.320 0.000 0.000 0.205 528 K C 1.958 178.612 176.600 0.090 0.000 1.050 528 K CA 1.368 57.696 56.287 0.068 0.000 0.938 528 K CB -0.253 32.290 32.500 0.071 0.000 0.718 528 K HN 0.405 nan 8.250 nan 0.000 0.442 529 F N 2.658 122.605 119.950 -0.005 0.000 2.146 529 F HA -0.218 4.309 4.527 0.000 0.000 0.298 529 F C 2.642 178.439 175.800 -0.005 0.000 1.096 529 F CA 2.018 60.015 58.000 -0.005 0.000 1.275 529 F CB -0.557 38.440 39.000 -0.006 0.000 1.008 529 F HN 0.138 nan 8.300 nan 0.000 0.480 530 E N 1.232 121.447 120.200 0.025 0.000 2.012 530 E HA -0.303 4.047 4.350 0.000 0.000 0.197 530 E C 1.882 178.404 176.600 -0.130 0.000 1.007 530 E CA 1.775 58.137 56.400 -0.063 0.000 0.816 530 E CB -1.526 28.186 29.700 0.019 0.000 0.762 530 E HN 0.755 nan 8.360 nan 0.000 0.451 531 E N 0.262 120.419 120.200 -0.073 0.000 2.160 531 E HA -0.169 4.181 4.350 0.000 0.000 0.195 531 E C 2.281 178.817 176.600 -0.106 0.000 0.991 531 E CA 1.574 57.931 56.400 -0.071 0.000 0.810 531 E CB -0.445 29.232 29.700 -0.037 0.000 0.742 531 E HN 0.454 nan 8.360 nan 0.000 0.466 532 L N 1.244 122.380 121.223 -0.146 0.000 1.973 532 L HA -0.125 4.215 4.340 0.000 0.000 0.208 532 L C 2.483 179.213 176.870 -0.233 0.000 1.073 532 L CA 1.445 56.184 54.840 -0.168 0.000 0.746 532 L CB -0.638 41.316 42.059 -0.175 0.000 0.891 532 L HN 0.043 nan 8.230 nan 0.000 0.433 533 V N 0.012 119.676 119.914 -0.416 0.000 2.324 533 V HA -0.375 3.745 4.120 0.000 0.000 0.250 533 V C 2.726 178.699 176.094 -0.201 0.000 1.060 533 V CA 2.261 64.332 62.300 -0.382 0.000 1.042 533 V CB -0.609 30.861 31.823 -0.587 0.000 0.650 533 V HN 0.731 nan 8.190 nan 0.000 0.450 534 Q N -0.861 118.839 119.800 -0.167 0.000 2.061 534 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 534 Q C 2.277 178.228 176.000 -0.081 0.000 0.984 534 Q CA 2.506 58.247 55.803 -0.103 0.000 0.846 534 Q CB -0.246 28.442 28.738 -0.083 0.000 0.902 534 Q HN 0.632 nan 8.270 nan 0.000 0.421 535 T N 0.481 114.986 114.554 -0.081 0.000 2.674 535 T HA -0.183 4.167 4.350 0.000 0.000 0.265 535 T C 1.704 176.375 174.700 -0.049 0.000 1.039 535 T CA 1.443 63.510 62.100 -0.056 0.000 1.150 535 T CB -0.265 68.573 68.868 -0.051 0.000 0.864 535 T HN 0.321 nan 8.240 nan 0.000 0.427 536 R N 0.956 121.415 120.500 -0.069 0.000 2.094 536 R HA -0.169 4.171 4.340 0.000 0.000 0.239 536 R C 2.090 178.371 176.300 -0.031 0.000 1.137 536 R CA 2.008 58.076 56.100 -0.053 0.000 0.943 536 R CB -0.324 29.928 30.300 -0.079 0.000 0.850 536 R HN 0.283 nan 8.270 nan 0.000 0.433 537 N N 0.546 119.220 118.700 -0.042 0.000 2.223 537 N HA -0.184 4.556 4.740 0.000 0.000 0.185 537 N C 1.566 177.082 175.510 0.010 0.000 1.016 537 N CA 1.071 54.112 53.050 -0.016 0.000 0.863 537 N CB -0.197 38.272 38.487 -0.030 0.000 0.983 537 N HN 0.416 nan 8.380 nan 0.000 0.429 538 Q N -0.360 119.437 119.800 -0.005 0.000 2.311 538 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 538 Q C 1.692 177.722 176.000 0.050 0.000 0.954 538 Q CA 0.920 56.735 55.803 0.020 0.000 0.885 538 Q CB -0.038 28.696 28.738 -0.008 0.000 0.963 538 Q HN 0.393 nan 8.270 nan 0.000 0.471 539 G N 0.024 108.838 108.800 0.024 0.000 2.430 539 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 539 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 539 G C 0.868 175.786 174.900 0.030 0.000 1.146 539 G CA 0.750 45.863 45.100 0.021 0.000 0.793 539 G HN 0.371 nan 8.290 nan 0.000 0.537 540 D N -0.093 120.329 120.400 0.038 0.000 2.078 540 D HA -0.179 4.461 4.640 0.000 0.000 0.193 540 D C 2.105 178.440 176.300 0.058 0.000 0.990 540 D CA 1.170 55.194 54.000 0.040 0.000 0.827 540 D CB -0.203 40.623 40.800 0.045 0.000 0.975 540 D HN 0.344 nan 8.370 nan 0.000 0.451 541 H N -0.880 118.184 119.070 -0.009 0.000 2.431 541 H HA -0.130 4.426 4.556 0.000 0.000 0.297 541 H C 1.913 177.237 175.328 -0.007 0.000 1.115 541 H CA 1.464 57.507 56.048 -0.008 0.000 1.277 541 H CB -0.248 29.508 29.762 -0.010 0.000 1.372 541 H HN 0.177 nan 8.280 nan 0.000 0.516 542 L N -0.623 120.621 121.223 0.036 0.000 2.072 542 L HA -0.001 4.339 4.340 0.000 0.000 0.205 542 L C 2.904 179.745 176.870 -0.048 0.000 1.079 542 L CA 1.526 56.356 54.840 -0.017 0.000 0.752 542 L CB -0.922 41.147 42.059 0.017 0.000 0.906 542 L HN 0.399 nan 8.230 nan 0.000 0.436 543 L N -1.131 120.075 121.223 -0.029 0.000 1.971 543 L HA -0.275 4.065 4.340 0.000 0.000 0.215 543 L C 2.816 179.655 176.870 -0.051 0.000 1.072 543 L CA 3.135 57.957 54.840 -0.030 0.000 0.758 543 L CB -2.626 39.424 42.059 -0.015 0.000 0.889 543 L HN 0.645 nan 8.230 nan 0.000 0.433 544 H N -2.108 116.918 119.070 -0.072 0.000 2.299 544 H HA -0.089 4.467 4.556 0.000 0.000 0.302 544 H C 2.769 178.023 175.328 -0.122 0.000 1.078 544 H CA 2.132 58.127 56.048 -0.088 0.000 1.323 544 H CB -1.018 28.691 29.762 -0.088 0.000 1.381 544 H HN 0.612 nan 8.280 nan 0.000 0.498 545 S N -0.347 115.229 115.700 -0.206 0.000 2.380 545 S HA -0.245 4.225 4.470 0.000 0.000 0.229 545 S C 2.413 176.953 174.600 -0.100 0.000 1.050 545 S CA 2.142 60.225 58.200 -0.195 0.000 1.100 545 S CB -0.634 62.430 63.200 -0.227 0.000 0.984 545 S HN 0.797 nan 8.310 nan 0.000 0.434 546 T N 1.037 115.546 114.554 -0.076 0.000 2.746 546 T HA -0.055 4.296 4.350 0.000 0.000 0.267 546 T C 1.952 176.629 174.700 -0.039 0.000 1.039 546 T CA 1.310 63.382 62.100 -0.046 0.000 1.142 546 T CB -0.190 68.658 68.868 -0.033 0.000 0.866 546 T HN 0.259 nan 8.240 nan 0.000 0.444 547 R N 1.004 121.479 120.500 -0.041 0.000 2.083 547 R HA -0.106 4.234 4.340 0.000 0.000 0.237 547 R C 2.895 179.177 176.300 -0.029 0.000 1.137 547 R CA 2.190 58.271 56.100 -0.031 0.000 0.951 547 R CB -0.363 29.920 30.300 -0.029 0.000 0.851 547 R HN 0.406 nan 8.270 nan 0.000 0.434 548 K N -0.252 120.125 120.400 -0.038 0.000 2.057 548 K HA -0.120 4.200 4.320 0.000 0.000 0.206 548 K C 2.254 178.838 176.600 -0.027 0.000 1.050 548 K CA 1.839 58.107 56.287 -0.032 0.000 0.935 548 K CB -1.674 30.803 32.500 -0.039 0.000 0.715 548 K HN 0.522 nan 8.250 nan 0.000 0.439 549 Q N 0.309 120.090 119.800 -0.031 0.000 2.308 549 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 549 Q C 2.629 178.618 176.000 -0.018 0.000 0.985 549 Q CA 2.442 58.230 55.803 -0.024 0.000 0.881 549 Q CB -1.596 27.127 28.738 -0.026 0.000 0.917 549 Q HN 1.076 nan 8.270 nan 0.000 0.443 550 V N 0.723 120.626 119.914 -0.018 0.000 2.261 550 V HA -0.322 3.798 4.120 0.000 0.000 0.246 550 V C 2.266 178.353 176.094 -0.011 0.000 1.047 550 V CA 2.545 64.837 62.300 -0.013 0.000 1.015 550 V CB -0.649 31.166 31.823 -0.013 0.000 0.642 550 V HN 0.681 nan 8.190 nan 0.000 0.446 551 E N 0.788 120.981 120.200 -0.012 0.000 2.038 551 E HA -0.230 4.120 4.350 0.000 0.000 0.195 551 E C 2.182 178.777 176.600 -0.008 0.000 1.000 551 E CA 1.613 58.007 56.400 -0.009 0.000 0.803 551 E CB -0.344 29.350 29.700 -0.010 0.000 0.750 551 E HN 0.833 nan 8.360 nan 0.000 0.448 552 E N 0.910 121.104 120.200 -0.009 0.000 2.448 552 E HA -0.043 4.308 4.350 0.000 0.000 0.203 552 E C 1.010 177.606 176.600 -0.006 0.000 1.046 552 E CA 1.310 57.706 56.400 -0.008 0.000 0.871 552 E CB -0.410 29.285 29.700 -0.009 0.000 0.790 552 E HN 0.331 nan 8.360 nan 0.000 0.545 553 A N -1.529 121.287 122.820 -0.007 0.000 3.306 553 A HA 0.595 4.915 4.320 0.000 0.000 0.236 553 A C 1.447 179.028 177.584 -0.006 0.000 1.182 553 A CA 0.480 52.514 52.037 -0.006 0.000 1.024 553 A CB -0.111 18.885 19.000 -0.006 0.000 1.384 553 A HN 0.576 nan 8.150 nan 0.000 0.751 554 G N 0.574 109.371 108.800 -0.005 0.000 2.575 554 G HA2 0.029 3.990 3.960 0.000 0.000 0.215 554 G HA3 0.029 3.990 3.960 0.000 0.000 0.215 554 G C 1.123 176.020 174.900 -0.004 0.000 1.262 554 G CA 1.874 46.971 45.100 -0.005 0.000 0.807 554 G HN 0.819 nan 8.290 nan 0.000 0.567 555 D N 0.605 121.002 120.400 -0.004 0.000 2.312 555 D HA 0.039 4.679 4.640 0.000 0.000 0.211 555 D C 2.266 178.565 176.300 -0.003 0.000 0.964 555 D CA 1.412 55.410 54.000 -0.003 0.000 0.877 555 D CB -0.414 40.384 40.800 -0.002 0.000 0.924 555 D HN 0.455 nan 8.370 nan 0.000 0.515 556 K N -1.203 119.195 120.400 -0.003 0.000 2.283 556 K HA 0.063 4.383 4.320 0.000 0.000 0.202 556 K C 0.308 176.906 176.600 -0.003 0.000 1.048 556 K CA -0.093 56.192 56.287 -0.003 0.000 0.948 556 K CB 0.061 32.559 32.500 -0.003 0.000 0.742 556 K HN 0.296 nan 8.250 nan 0.000 0.458 557 L N 2.609 123.830 121.223 -0.004 0.000 2.283 557 L HA 0.188 4.528 4.340 0.000 0.000 0.287 557 L C -2.499 174.369 176.870 -0.003 0.000 1.073 557 L CA -2.322 52.516 54.840 -0.004 0.000 0.822 557 L CB 0.667 42.723 42.059 -0.005 0.000 1.186 557 L HN -0.167 nan 8.230 nan 0.000 0.436 558 P HA 0.114 nan 4.420 nan 0.000 0.267 558 P C 0.463 177.762 177.300 -0.003 0.000 1.209 558 P CA 0.206 63.304 63.100 -0.003 0.000 0.763 558 P CB 0.865 32.564 31.700 -0.002 0.000 0.816 559 A N 5.257 128.076 122.820 -0.002 0.000 2.467 559 A HA -0.290 4.031 4.320 0.000 0.000 0.251 559 A C 1.064 178.647 177.584 -0.003 0.000 2.121 559 A CA 2.342 54.378 52.037 -0.002 0.000 1.025 559 A CB -1.878 17.121 19.000 -0.002 0.000 0.632 559 A HN 0.701 nan 8.150 nan 0.000 0.490 560 D N -0.452 119.947 120.400 -0.002 0.000 2.736 560 D HA 0.211 4.851 4.640 0.000 0.000 0.228 560 D C -0.118 176.180 176.300 -0.002 0.000 1.077 560 D CA 1.044 55.043 54.000 -0.002 0.000 1.096 560 D CB 0.175 40.974 40.800 -0.002 0.000 1.138 560 D HN 0.558 nan 8.370 nan 0.000 0.461 561 D N -0.138 120.260 120.400 -0.003 0.000 2.300 561 D HA -0.068 4.573 4.640 0.000 0.000 0.166 561 D C 1.492 177.789 176.300 -0.004 0.000 1.455 561 D CA -0.312 53.686 54.000 -0.003 0.000 1.341 561 D CB 0.160 40.958 40.800 -0.003 0.000 2.309 561 D HN -0.037 nan 8.370 nan 0.000 0.293 562 K N 0.429 120.826 120.400 -0.004 0.000 2.147 562 K HA -0.065 4.255 4.320 0.000 0.000 0.205 562 K C 1.093 177.690 176.600 -0.005 0.000 1.049 562 K CA 1.712 57.996 56.287 -0.005 0.000 0.936 562 K CB 0.090 32.588 32.500 -0.005 0.000 0.722 562 K HN 0.231 nan 8.250 nan 0.000 0.446 563 T N -0.388 114.164 114.554 -0.004 0.000 2.978 563 T HA 0.066 4.416 4.350 0.000 0.000 0.262 563 T C 1.906 176.604 174.700 -0.003 0.000 1.063 563 T CA 0.738 62.836 62.100 -0.003 0.000 1.140 563 T CB -0.002 68.864 68.868 -0.003 0.000 0.886 563 T HN 0.207 nan 8.240 nan 0.000 0.470 564 A N 0.880 123.698 122.820 -0.003 0.000 2.067 564 A HA 0.160 4.480 4.320 0.000 0.000 0.219 564 A C 2.147 179.729 177.584 -0.004 0.000 1.158 564 A CA 0.740 52.776 52.037 -0.003 0.000 0.661 564 A CB -0.717 18.281 19.000 -0.003 0.000 0.801 564 A HN 0.516 nan 8.150 nan 0.000 0.452 565 I N -1.000 119.567 120.570 -0.005 0.000 2.260 565 I HA -0.142 4.028 4.170 0.000 0.000 0.237 565 I C 2.336 178.449 176.117 -0.006 0.000 1.075 565 I CA 0.986 62.282 61.300 -0.006 0.000 1.376 565 I CB -0.459 37.536 38.000 -0.007 0.000 1.107 565 I HN 0.307 nan 8.210 nan 0.000 0.420 566 E N 0.848 121.044 120.200 -0.006 0.000 2.147 566 E HA -0.238 4.112 4.350 0.000 0.000 0.199 566 E C 2.203 178.801 176.600 -0.005 0.000 1.005 566 E CA 1.888 58.284 56.400 -0.006 0.000 0.810 566 E CB -0.144 29.553 29.700 -0.005 0.000 0.736 566 E HN 0.432 nan 8.360 nan 0.000 0.460 567 S N 0.756 116.453 115.700 -0.004 0.000 2.355 567 S HA -0.141 4.329 4.470 0.000 0.000 0.222 567 S C 2.172 176.770 174.600 -0.003 0.000 1.031 567 S CA 0.957 59.155 58.200 -0.003 0.000 0.993 567 S CB -0.189 63.009 63.200 -0.002 0.000 0.859 567 S HN 0.410 nan 8.310 nan 0.000 0.453 568 A N 1.589 124.407 122.820 -0.003 0.000 1.930 568 A HA 0.098 4.418 4.320 0.000 0.000 0.217 568 A C 2.147 179.728 177.584 -0.004 0.000 1.175 568 A CA 0.909 52.944 52.037 -0.003 0.000 0.627 568 A CB -0.738 18.260 19.000 -0.004 0.000 0.815 568 A HN 0.424 nan 8.150 nan 0.000 0.443 569 L N -0.686 120.534 121.223 -0.006 0.000 2.042 569 L HA -0.200 4.140 4.340 0.000 0.000 0.210 569 L C 3.199 180.066 176.870 -0.005 0.000 1.076 569 L CA 1.836 56.672 54.840 -0.007 0.000 0.749 569 L CB -1.087 40.967 42.059 -0.009 0.000 0.893 569 L HN 0.588 nan 8.230 nan 0.000 0.432 570 T N -0.910 113.642 114.554 -0.004 0.000 2.788 570 T HA -0.106 4.244 4.350 0.000 0.000 0.268 570 T C 1.930 176.630 174.700 -0.001 0.000 1.044 570 T CA 1.780 63.879 62.100 -0.002 0.000 1.139 570 T CB -0.337 68.530 68.868 -0.002 0.000 0.867 570 T HN 0.346 nan 8.240 nan 0.000 0.454 571 A N 0.527 123.346 122.820 -0.001 0.000 1.898 571 A HA 0.255 4.575 4.320 0.000 0.000 0.216 571 A C 2.430 180.014 177.584 -0.000 0.000 1.181 571 A CA 1.725 53.762 52.037 -0.000 0.000 0.620 571 A CB -0.624 18.376 19.000 -0.001 0.000 0.819 571 A HN 0.550 nan 8.150 nan 0.000 0.442 572 L N 1.114 122.336 121.223 -0.001 0.000 1.994 572 L HA -0.194 4.146 4.340 0.000 0.000 0.208 572 L C 2.455 179.325 176.870 0.000 0.000 1.071 572 L CA 2.923 57.763 54.840 -0.001 0.000 0.745 572 L CB -0.992 41.066 42.059 -0.002 0.000 0.892 572 L HN 0.675 nan 8.230 nan 0.000 0.431 573 E N -1.375 118.824 120.200 -0.000 0.000 2.171 573 E HA -0.266 4.085 4.350 0.000 0.000 0.197 573 E C 1.858 178.460 176.600 0.003 0.000 0.997 573 E CA 1.944 58.345 56.400 0.001 0.000 0.810 573 E CB -1.059 28.642 29.700 0.001 0.000 0.738 573 E HN 0.678 nan 8.360 nan 0.000 0.467 574 T N 0.757 115.313 114.554 0.003 0.000 2.812 574 T HA 0.159 4.509 4.350 0.000 0.000 0.264 574 T C 2.141 176.844 174.700 0.005 0.000 1.042 574 T CA 2.023 64.126 62.100 0.005 0.000 1.140 574 T CB -0.523 68.347 68.868 0.004 0.000 0.870 574 T HN 0.306 nan 8.240 nan 0.000 0.445 575 A N 0.714 123.536 122.820 0.003 0.000 1.978 575 A HA 0.137 4.457 4.320 0.000 0.000 0.220 575 A C 2.440 180.025 177.584 0.002 0.000 1.170 575 A CA 1.343 53.381 52.037 0.003 0.000 0.636 575 A CB -0.629 18.371 19.000 0.001 0.000 0.810 575 A HN 0.562 nan 8.150 nan 0.000 0.448 576 L N -0.700 120.524 121.223 0.002 0.000 2.093 576 L HA -0.156 4.184 4.340 0.000 0.000 0.208 576 L C 3.147 180.020 176.870 0.006 0.000 1.085 576 L CA 1.590 56.430 54.840 0.001 0.000 0.755 576 L CB -0.534 41.526 42.059 0.002 0.000 0.904 576 L HN 0.474 nan 8.230 nan 0.000 0.435 577 K N 0.735 121.141 120.400 0.010 0.000 2.209 577 K HA 0.038 4.358 4.320 0.000 0.000 0.204 577 K C 1.318 177.930 176.600 0.020 0.000 1.048 577 K CA 1.215 57.512 56.287 0.016 0.000 0.940 577 K CB -1.375 31.133 32.500 0.014 0.000 0.729 577 K HN 0.486 nan 8.250 nan 0.000 0.451 578 G N -1.418 107.392 108.800 0.016 0.000 2.504 578 G HA2 0.429 4.389 3.960 0.000 0.000 0.257 578 G HA3 0.429 4.389 3.960 0.000 0.000 0.257 578 G C 0.577 175.489 174.900 0.021 0.000 1.451 578 G CA 0.697 45.809 45.100 0.019 0.000 1.059 578 G HN 0.700 nan 8.290 nan 0.000 0.550 579 E N -0.837 119.376 120.200 0.022 0.000 3.067 579 E HA 0.247 4.598 4.350 0.000 0.000 0.188 579 E C -0.294 176.315 176.600 0.014 0.000 0.964 579 E CA -0.264 56.150 56.400 0.023 0.000 1.286 579 E CB 0.305 30.039 29.700 0.057 0.000 1.051 579 E HN 0.381 nan 8.360 nan 0.000 0.465 580 D N 0.758 121.162 120.400 0.008 0.000 2.411 580 D HA 0.175 4.815 4.640 0.000 0.000 0.225 580 D C 1.165 177.462 176.300 -0.004 0.000 1.156 580 D CA -0.249 53.754 54.000 0.005 0.000 0.874 580 D CB 1.312 42.116 40.800 0.006 0.000 1.034 580 D HN 0.322 nan 8.370 nan 0.000 0.502 581 K N 3.239 123.634 120.400 -0.009 0.000 2.020 581 K HA -0.262 4.058 4.320 0.000 0.000 0.212 581 K C 1.694 178.287 176.600 -0.012 0.000 1.050 581 K CA 1.740 58.016 56.287 -0.018 0.000 0.929 581 K CB 0.006 32.494 32.500 -0.021 0.000 0.714 581 K HN 0.402 nan 8.250 nan 0.000 0.443 582 A N 0.949 123.765 122.820 -0.007 0.000 1.859 582 A HA -0.204 4.116 4.320 0.000 0.000 0.217 582 A C 2.409 179.990 177.584 -0.004 0.000 1.198 582 A CA 2.467 54.501 52.037 -0.005 0.000 0.629 582 A CB -1.252 17.747 19.000 -0.002 0.000 0.830 582 A HN 0.558 nan 8.150 nan 0.000 0.446 583 A N -0.681 122.137 122.820 -0.002 0.000 1.969 583 A HA -0.018 4.302 4.320 0.000 0.000 0.218 583 A C 2.123 179.705 177.584 -0.003 0.000 1.169 583 A CA 1.444 53.480 52.037 -0.002 0.000 0.635 583 A CB -0.585 18.415 19.000 0.001 0.000 0.810 583 A HN 0.527 nan 8.150 nan 0.000 0.445 584 I N -0.389 120.178 120.570 -0.005 0.000 2.202 584 I HA -0.251 3.920 4.170 0.000 0.000 0.242 584 I C 2.373 178.486 176.117 -0.006 0.000 1.091 584 I CA 1.600 62.896 61.300 -0.007 0.000 1.368 584 I CB -0.407 37.585 38.000 -0.013 0.000 1.058 584 I HN 0.411 nan 8.210 nan 0.000 0.410 585 E N 0.922 121.118 120.200 -0.008 0.000 2.204 585 E HA -0.175 4.175 4.350 0.000 0.000 0.195 585 E C 2.251 178.849 176.600 -0.004 0.000 0.990 585 E CA 1.070 57.466 56.400 -0.007 0.000 0.821 585 E CB -0.152 29.543 29.700 -0.008 0.000 0.750 585 E HN 0.520 nan 8.360 nan 0.000 0.477 586 A N 1.668 124.486 122.820 -0.004 0.000 1.873 586 A HA -0.157 4.163 4.320 0.000 0.000 0.215 586 A C 1.933 179.516 177.584 -0.002 0.000 1.186 586 A CA 1.109 53.144 52.037 -0.002 0.000 0.616 586 A CB -0.055 18.944 19.000 -0.002 0.000 0.823 586 A HN -0.052 nan 8.150 nan 0.000 0.442 587 K N -0.424 119.975 120.400 -0.002 0.000 2.217 587 K HA 0.097 4.418 4.320 0.000 0.000 0.202 587 K C 1.885 178.484 176.600 -0.001 0.000 1.051 587 K CA 0.994 57.280 56.287 -0.001 0.000 0.952 587 K CB -0.534 31.965 32.500 -0.001 0.000 0.736 587 K HN 0.573 nan 8.250 nan 0.000 0.453 588 M N 0.659 120.259 119.600 -0.001 0.000 2.117 588 M HA -0.190 4.290 4.480 0.000 0.000 0.262 588 M C 2.450 178.751 176.300 0.000 0.000 1.065 588 M CA 1.581 56.881 55.300 0.000 0.000 1.114 588 M CB -0.233 32.367 32.600 0.001 0.000 1.361 588 M HN 0.188 nan 8.290 nan 0.000 0.408 589 Q N 0.623 120.423 119.800 -0.001 0.000 2.046 589 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 589 Q C 1.708 177.707 176.000 -0.001 0.000 0.975 589 Q CA 1.590 57.392 55.803 -0.001 0.000 0.836 589 Q CB 0.049 28.786 28.738 -0.002 0.000 0.896 589 Q HN 0.522 nan 8.270 nan 0.000 0.428 590 E N 0.235 120.434 120.200 -0.001 0.000 2.038 590 E HA -0.233 4.117 4.350 0.000 0.000 0.195 590 E C 2.067 178.666 176.600 -0.002 0.000 1.000 590 E CA 1.291 57.690 56.400 -0.002 0.000 0.803 590 E CB -0.203 29.496 29.700 -0.002 0.000 0.750 590 E HN 0.267 nan 8.360 nan 0.000 0.448 591 L N 0.888 122.109 121.223 -0.003 0.000 2.079 591 L HA -0.145 4.196 4.340 0.000 0.000 0.210 591 L C 2.120 178.988 176.870 -0.003 0.000 1.081 591 L CA 1.936 56.773 54.840 -0.004 0.000 0.752 591 L CB -0.452 41.604 42.059 -0.005 0.000 0.896 591 L HN 0.045 nan 8.230 nan 0.000 0.433 592 A N -1.692 121.127 122.820 -0.002 0.000 2.168 592 A HA -0.145 4.175 4.320 0.000 0.000 0.215 592 A C 2.107 179.690 177.584 -0.001 0.000 1.152 592 A CA 1.448 53.484 52.037 -0.001 0.000 0.716 592 A CB -0.317 18.683 19.000 0.001 0.000 0.794 592 A HN 0.688 nan 8.150 nan 0.000 0.465 593 Q N -1.418 118.380 119.800 -0.002 0.000 2.390 593 Q HA 0.081 4.421 4.340 0.000 0.000 0.216 593 Q C 1.952 177.950 176.000 -0.002 0.000 0.916 593 Q CA 0.747 56.549 55.803 -0.002 0.000 0.911 593 Q CB 0.064 28.801 28.738 -0.002 0.000 1.035 593 Q HN 0.421 nan 8.270 nan 0.000 0.541 594 V N 0.549 120.462 119.914 -0.003 0.000 2.255 594 V HA -0.118 4.002 4.120 0.000 0.000 0.243 594 V C 1.300 177.392 176.094 -0.004 0.000 1.038 594 V CA 1.313 63.611 62.300 -0.003 0.000 1.008 594 V CB -0.048 31.773 31.823 -0.003 0.000 0.645 594 V HN 0.130 nan 8.190 nan 0.000 0.449 595 S N -0.098 115.599 115.700 -0.005 0.000 3.900 595 S HA 0.295 4.765 4.470 0.000 0.000 0.248 595 S C 0.940 175.537 174.600 -0.005 0.000 1.310 595 S CA 0.661 58.857 58.200 -0.006 0.000 0.915 595 S CB 0.214 63.410 63.200 -0.008 0.000 1.588 595 S HN 0.607 nan 8.310 nan 0.000 0.472 596 Q N 1.706 121.503 119.800 -0.004 0.000 2.369 596 Q HA 0.289 4.630 4.340 0.000 0.000 0.254 596 Q C 1.522 177.520 176.000 -0.003 0.000 0.858 596 Q CA 0.611 56.412 55.803 -0.003 0.000 0.961 596 Q CB -0.860 27.877 28.738 -0.002 0.000 1.119 596 Q HN 0.677 nan 8.270 nan 0.000 0.538 597 K N 1.317 121.715 120.400 -0.003 0.000 3.077 597 K HA 0.556 4.876 4.320 0.000 0.000 0.269 597 K C 0.983 177.581 176.600 -0.004 0.000 0.973 597 K CA 0.792 57.077 56.287 -0.003 0.000 1.162 597 K CB -1.392 31.106 32.500 -0.003 0.000 1.079 597 K HN 1.187 nan 8.250 nan 0.000 0.456 598 L N -7.278 113.943 121.223 -0.004 0.000 4.496 598 L HA 0.458 4.798 4.340 0.000 0.000 0.451 598 L C 0.976 177.843 176.870 -0.004 0.000 1.083 598 L CA -0.060 54.778 54.840 -0.005 0.000 1.633 598 L CB -1.212 40.843 42.059 -0.006 0.000 1.550 598 L HN 0.180 nan 8.230 nan 0.000 0.593 599 M N 0.000 119.598 119.600 -0.003 0.000 2.572 599 M HA 0.000 4.480 4.480 0.000 0.000 0.227 599 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 599 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 599 M HN 0.000 nan 8.290 nan 0.000 0.411