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 2iyc_1_A DATA FIRST_RESID 419 DATA SEQUENCE EFPEITEEME KEIKNVFRNG NQDEVLSEAF RLTITRKDIQ TLNHLNWLND DATA SEQUENCE EIINFYMNML MERSKEKGLP SVHAFNTFFF TKLKTAGYQA VKRWTKKVDV DATA SEQUENCE FSVDILLVPI HLGVHWCLAV VDFRKKNITY YDSMGGINNE ACRILLQYLK DATA SEQUENCE QESIDKKRKE FDTNGWQLFS KKSQEIPQQM NGSDCGMFAC KYADCITKDR DATA SEQUENCE PINFTQQHMP YFRKRMVWEI LHRKLL 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 419 E HA 0.000 nan 4.350 nan 0.000 0.291 419 E C 0.000 176.289 176.600 -0.518 0.000 1.382 419 E CA 0.000 56.218 56.400 -0.303 0.000 0.976 419 E CB 0.000 29.565 29.700 -0.225 0.000 0.812 420 F N 2.218 122.087 119.950 -0.134 0.000 2.563 420 F HA 0.525 5.040 4.527 -0.019 0.000 0.316 420 F C -1.741 174.030 175.800 -0.048 0.000 1.076 420 F CA -1.840 56.094 58.000 -0.111 0.000 0.921 420 F CB 1.296 40.087 39.000 -0.349 0.000 1.209 420 F HN 0.111 nan 8.300 nan 0.000 0.462 421 P HA 0.035 nan 4.420 nan 0.000 0.264 421 P C -0.553 176.837 177.300 0.149 0.000 1.193 421 P CA -0.100 63.078 63.100 0.130 0.000 0.763 421 P CB 0.560 32.321 31.700 0.102 0.000 0.810 422 E N 2.076 122.302 120.200 0.044 0.000 2.366 422 E HA 0.188 4.526 4.350 -0.019 0.000 0.266 422 E C -0.352 176.221 176.600 -0.046 0.000 1.051 422 E CA -0.473 55.944 56.400 0.027 0.000 0.884 422 E CB 0.465 30.156 29.700 -0.016 0.000 1.006 422 E HN 0.374 nan 8.360 nan 0.000 0.417 423 I N 4.254 124.808 120.570 -0.026 0.000 2.291 423 I HA 0.079 4.237 4.170 -0.019 0.000 0.290 423 I C 0.780 176.831 176.117 -0.110 0.000 1.050 423 I CA -0.551 60.659 61.300 -0.150 0.000 1.245 423 I CB 0.793 38.731 38.000 -0.104 0.000 1.405 423 I HN 0.512 nan 8.210 nan 0.000 0.478 424 T N 0.850 115.317 114.554 -0.145 0.000 2.802 424 T HA 0.122 4.461 4.350 -0.019 0.000 0.305 424 T C 1.071 175.742 174.700 -0.048 0.000 1.053 424 T CA -0.419 61.633 62.100 -0.080 0.000 1.058 424 T CB 1.181 70.003 68.868 -0.077 0.000 0.988 424 T HN 0.603 nan 8.240 nan 0.000 0.539 425 E N 0.719 120.907 120.200 -0.020 0.000 2.114 425 E HA -0.239 4.100 4.350 -0.019 0.000 0.199 425 E C 2.112 178.720 176.600 0.013 0.000 1.008 425 E CA 1.978 58.378 56.400 -0.000 0.000 0.810 425 E CB -0.152 29.551 29.700 0.004 0.000 0.739 425 E HN 0.783 nan 8.360 nan 0.000 0.456 426 E N 0.202 120.410 120.200 0.014 0.000 2.077 426 E HA -0.180 4.159 4.350 -0.019 0.000 0.193 426 E C 1.975 178.625 176.600 0.083 0.000 0.989 426 E CA 1.299 57.725 56.400 0.043 0.000 0.800 426 E CB -0.098 29.628 29.700 0.042 0.000 0.746 426 E HN 0.305 nan 8.360 nan 0.000 0.452 427 M N -0.086 119.540 119.600 0.043 0.000 2.175 427 M HA -0.117 4.352 4.480 -0.019 0.000 0.264 427 M C 2.123 178.499 176.300 0.127 0.000 1.063 427 M CA 1.220 56.576 55.300 0.093 0.000 1.119 427 M CB -0.053 32.336 32.600 -0.352 0.000 1.377 427 M HN -0.041 nan 8.290 nan 0.000 0.415 428 E N 0.779 121.004 120.200 0.042 0.000 2.153 428 E HA -0.166 4.173 4.350 -0.019 0.000 0.194 428 E C 1.907 178.541 176.600 0.058 0.000 0.988 428 E CA 1.208 57.635 56.400 0.045 0.000 0.811 428 E CB 0.061 29.777 29.700 0.027 0.000 0.746 428 E HN 0.299 nan 8.360 nan 0.000 0.466 429 K N 0.150 120.587 120.400 0.062 0.000 2.057 429 K HA -0.148 4.160 4.320 -0.019 0.000 0.206 429 K C 1.904 178.535 176.600 0.052 0.000 1.050 429 K CA 1.419 57.737 56.287 0.053 0.000 0.935 429 K CB 0.034 32.564 32.500 0.049 0.000 0.715 429 K HN 0.108 nan 8.250 nan 0.000 0.439 430 E N 0.361 120.622 120.200 0.101 0.000 2.110 430 E HA -0.182 4.156 4.350 -0.019 0.000 0.193 430 E C 1.957 178.557 176.600 -0.001 0.000 0.988 430 E CA 1.212 57.661 56.400 0.083 0.000 0.804 430 E CB -0.010 29.812 29.700 0.204 0.000 0.745 430 E HN 0.317 nan 8.360 nan 0.000 0.458 431 I N 0.884 121.469 120.570 0.024 0.000 2.193 431 I HA -0.242 3.916 4.170 -0.019 0.000 0.240 431 I C 2.589 178.563 176.117 -0.238 0.000 1.084 431 I CA 0.844 62.059 61.300 -0.141 0.000 1.365 431 I CB -0.193 37.772 38.000 -0.057 0.000 1.064 431 I HN -0.017 nan 8.210 nan 0.000 0.410 432 K N 1.288 121.660 120.400 -0.047 0.000 2.044 432 K HA -0.279 4.030 4.320 -0.019 0.000 0.210 432 K C 1.846 178.451 176.600 0.008 0.000 1.049 432 K CA 2.256 58.568 56.287 0.041 0.000 0.927 432 K CB -0.568 31.971 32.500 0.065 0.000 0.713 432 K HN 0.253 nan 8.250 nan 0.000 0.443 433 N N 0.356 119.040 118.700 -0.027 0.000 2.094 433 N HA -0.183 4.546 4.740 -0.019 0.000 0.191 433 N C 1.665 177.139 175.510 -0.059 0.000 1.023 433 N CA 2.248 55.280 53.050 -0.031 0.000 0.857 433 N CB -0.030 38.435 38.487 -0.037 0.000 1.013 433 N HN 0.136 nan 8.380 nan 0.000 0.426 434 V N -2.957 116.866 119.914 -0.152 0.000 3.129 434 V HA 0.154 4.262 4.120 -0.019 0.000 0.259 434 V C 1.110 177.139 176.094 -0.109 0.000 1.116 434 V CA 0.868 63.060 62.300 -0.179 0.000 1.127 434 V CB -0.900 30.763 31.823 -0.267 0.000 0.742 434 V HN 0.060 nan 8.190 nan 0.000 0.474 435 F N 1.216 121.142 119.950 -0.039 0.000 2.811 435 F HA 0.400 4.915 4.527 -0.019 0.000 0.301 435 F C 1.571 177.357 175.800 -0.023 0.000 1.151 435 F CA -0.803 57.170 58.000 -0.044 0.000 1.412 435 F CB -0.789 38.169 39.000 -0.071 0.000 1.113 435 F HN 0.137 nan 8.300 nan 0.000 0.579 436 R N 0.953 121.534 120.500 0.135 0.000 2.774 436 R HA 0.077 4.406 4.340 -0.019 0.000 0.269 436 R C 0.328 176.671 176.300 0.070 0.000 1.068 436 R CA -0.132 56.019 56.100 0.085 0.000 1.180 436 R CB 0.153 30.480 30.300 0.045 0.000 1.077 436 R HN 0.255 nan 8.270 nan 0.000 0.513 437 N N -0.645 118.087 118.700 0.054 0.000 2.483 437 N HA 0.619 5.347 4.740 -0.019 0.000 0.269 437 N C 0.009 175.534 175.510 0.025 0.000 1.209 437 N CA -0.274 52.801 53.050 0.042 0.000 0.969 437 N CB 1.442 39.952 38.487 0.038 0.000 1.173 437 N HN 0.654 nan 8.380 nan 0.000 0.475 438 G N -0.143 108.668 108.800 0.019 0.000 2.352 438 G HA2 -0.029 3.920 3.960 -0.019 0.000 0.283 438 G HA3 -0.029 3.920 3.960 -0.019 0.000 0.283 438 G C -1.353 173.551 174.900 0.005 0.000 1.308 438 G CA -1.113 43.992 45.100 0.009 0.000 0.892 438 G HN 0.702 nan 8.290 nan 0.000 0.504 439 N N 1.206 119.904 118.700 -0.002 0.000 2.111 439 N HA -0.086 4.642 4.740 -0.019 0.000 0.281 439 N C 1.702 177.209 175.510 -0.005 0.000 1.384 439 N CA 0.472 53.519 53.050 -0.006 0.000 0.994 439 N CB 0.443 38.922 38.487 -0.014 0.000 1.411 439 N HN 0.544 nan 8.380 nan 0.000 0.485 440 Q N 1.306 121.108 119.800 0.003 0.000 2.297 440 Q HA -0.144 4.185 4.340 -0.019 0.000 0.208 440 Q C 0.302 176.301 176.000 -0.001 0.000 0.981 440 Q CA 1.093 56.900 55.803 0.007 0.000 0.876 440 Q CB 0.198 28.945 28.738 0.015 0.000 0.921 440 Q HN 0.639 nan 8.270 nan 0.000 0.446 441 D N 0.722 121.119 120.400 -0.005 0.000 2.347 441 D HA -0.054 4.575 4.640 -0.019 0.000 0.213 441 D C 0.378 176.664 176.300 -0.023 0.000 0.985 441 D CA 0.143 54.137 54.000 -0.011 0.000 0.879 441 D CB 0.053 40.848 40.800 -0.008 0.000 0.919 441 D HN 0.339 nan 8.370 nan 0.000 0.526 442 E N 1.449 121.633 120.200 -0.028 0.000 2.585 442 E HA -0.032 4.306 4.350 -0.019 0.000 0.252 442 E C -0.456 176.109 176.600 -0.057 0.000 0.981 442 E CA -0.117 56.258 56.400 -0.041 0.000 0.943 442 E CB 0.641 30.314 29.700 -0.044 0.000 0.923 442 E HN -0.228 nan 8.360 nan 0.000 0.486 443 V N 7.516 127.393 119.914 -0.062 0.000 2.439 443 V HA -0.020 4.089 4.120 -0.019 0.000 0.271 443 V C 1.226 177.255 176.094 -0.107 0.000 1.040 443 V CA 0.173 62.427 62.300 -0.077 0.000 1.002 443 V CB 0.735 32.520 31.823 -0.065 0.000 1.000 443 V HN 0.787 nan 8.190 nan 0.000 0.477 444 L N 3.097 124.235 121.223 -0.142 0.000 2.357 444 L HA 0.255 4.583 4.340 -0.019 0.000 0.211 444 L C 0.946 177.687 176.870 -0.214 0.000 1.075 444 L CA 0.763 55.495 54.840 -0.180 0.000 0.830 444 L CB 0.490 42.428 42.059 -0.202 0.000 0.996 444 L HN 0.644 nan 8.230 nan 0.000 0.467 445 S N -0.513 115.049 115.700 -0.230 0.000 2.566 445 S HA 0.346 4.805 4.470 -0.019 0.000 0.273 445 S C -1.284 173.233 174.600 -0.139 0.000 1.157 445 S CA -0.573 57.488 58.200 -0.231 0.000 0.938 445 S CB 1.939 64.883 63.200 -0.425 0.000 1.087 445 S HN 0.144 nan 8.310 nan 0.000 0.474 446 E N 2.014 122.191 120.200 -0.038 0.000 2.246 446 E HA 0.744 5.082 4.350 -0.019 0.000 0.266 446 E C -1.215 175.374 176.600 -0.018 0.000 0.880 446 E CA -0.551 55.855 56.400 0.010 0.000 0.762 446 E CB 1.603 31.280 29.700 -0.040 0.000 1.180 446 E HN 0.794 nan 8.360 nan 0.000 0.416 447 A N 2.591 125.400 122.820 -0.017 0.000 2.567 447 A HA 0.418 4.727 4.320 -0.019 0.000 0.291 447 A C -0.755 176.610 177.584 -0.365 0.000 1.048 447 A CA -0.578 51.181 52.037 -0.463 0.000 0.661 447 A CB -0.011 18.331 19.000 -1.097 0.000 1.288 447 A HN 0.818 nan 8.150 nan 0.000 0.424 448 F N 0.166 120.052 119.950 -0.106 0.000 3.100 448 F HA -0.277 4.239 4.527 -0.018 0.000 0.284 448 F C 1.499 177.263 175.800 -0.060 0.000 0.875 448 F CA 1.016 58.939 58.000 -0.128 0.000 1.039 448 F CB -1.305 37.550 39.000 -0.243 0.000 1.111 448 F HN 0.819 nan 8.300 nan 0.000 0.575 449 R N -2.775 117.776 120.500 0.084 0.000 3.653 449 R HA -0.172 4.156 4.340 -0.019 0.000 0.485 449 R C 0.107 176.465 176.300 0.097 0.000 0.840 449 R CA 1.316 57.457 56.100 0.067 0.000 1.409 449 R CB -1.566 28.768 30.300 0.057 0.000 2.089 449 R HN 0.519 nan 8.270 nan 0.000 0.482 450 L N 0.316 121.641 121.223 0.170 0.000 2.365 450 L HA 0.562 4.890 4.340 -0.019 0.000 0.267 450 L C 0.540 177.532 176.870 0.202 0.000 1.033 450 L CA -0.498 54.482 54.840 0.232 0.000 0.802 450 L CB 1.755 44.059 42.059 0.408 0.000 1.267 450 L HN -0.191 nan 8.230 nan 0.000 0.457 451 T N 1.990 116.634 114.554 0.149 0.000 2.928 451 T HA 0.482 4.821 4.350 -0.019 0.000 0.296 451 T C -0.680 174.008 174.700 -0.021 0.000 1.000 451 T CA -0.342 61.789 62.100 0.051 0.000 0.989 451 T CB 1.216 70.097 68.868 0.021 0.000 1.005 451 T HN 0.145 nan 8.240 nan 0.000 0.442 452 I N 4.978 125.446 120.570 -0.170 0.000 2.307 452 I HA 0.301 4.460 4.170 -0.019 0.000 0.289 452 I C 1.313 177.328 176.117 -0.170 0.000 1.021 452 I CA -0.471 60.682 61.300 -0.244 0.000 1.224 452 I CB 0.700 38.382 38.000 -0.529 0.000 1.376 452 I HN 0.704 nan 8.210 nan 0.000 0.470 453 T N 2.813 117.307 114.554 -0.100 0.000 2.884 453 T HA 0.394 4.733 4.350 -0.019 0.000 0.277 453 T C 1.259 175.918 174.700 -0.068 0.000 0.976 453 T CA -0.648 61.407 62.100 -0.074 0.000 0.956 453 T CB 1.632 70.478 68.868 -0.035 0.000 1.113 453 T HN 0.549 nan 8.240 nan 0.000 0.554 454 R N 0.187 120.657 120.500 -0.049 0.000 2.105 454 R HA -0.093 4.235 4.340 -0.019 0.000 0.239 454 R C 2.391 178.699 176.300 0.012 0.000 1.135 454 R CA 1.638 57.723 56.100 -0.026 0.000 0.967 454 R CB -0.232 30.059 30.300 -0.015 0.000 0.861 454 R HN 0.741 nan 8.270 nan 0.000 0.442 455 K N -0.103 120.305 120.400 0.013 0.000 2.103 455 K HA -0.119 4.190 4.320 -0.019 0.000 0.204 455 K C 1.060 177.684 176.600 0.041 0.000 1.052 455 K CA 1.589 57.897 56.287 0.034 0.000 0.945 455 K CB 0.124 32.643 32.500 0.031 0.000 0.722 455 K HN 0.203 nan 8.250 nan 0.000 0.443 456 D N 1.151 121.562 120.400 0.018 0.000 2.117 456 D HA -0.151 4.477 4.640 -0.019 0.000 0.198 456 D C 1.954 178.267 176.300 0.021 0.000 0.982 456 D CA 0.793 54.804 54.000 0.017 0.000 0.828 456 D CB 0.006 40.795 40.800 -0.019 0.000 0.967 456 D HN 0.181 nan 8.370 nan 0.000 0.464 457 I N 1.175 121.747 120.570 0.004 0.000 2.361 457 I HA -0.228 3.930 4.170 -0.019 0.000 0.251 457 I C 2.393 178.616 176.117 0.177 0.000 1.133 457 I CA 1.011 62.327 61.300 0.028 0.000 1.413 457 I CB -0.768 37.199 38.000 -0.055 0.000 1.073 457 I HN -0.007 nan 8.210 nan 0.000 0.424 458 Q N 0.838 120.737 119.800 0.165 0.000 2.234 458 Q HA -0.185 4.144 4.340 -0.019 0.000 0.206 458 Q C 2.070 178.123 176.000 0.089 0.000 0.980 458 Q CA 2.196 58.099 55.803 0.168 0.000 0.869 458 Q CB -0.425 28.378 28.738 0.108 0.000 0.912 458 Q HN 0.628 nan 8.270 nan 0.000 0.436 459 T N -2.571 112.039 114.554 0.093 0.000 3.051 459 T HA -0.055 4.284 4.350 -0.019 0.000 0.269 459 T C 1.514 176.251 174.700 0.063 0.000 1.127 459 T CA 0.713 62.868 62.100 0.091 0.000 1.107 459 T CB -0.156 68.777 68.868 0.109 0.000 0.898 459 T HN 0.309 nan 8.240 nan 0.000 0.517 460 L N 0.206 121.478 121.223 0.080 0.000 2.509 460 L HA 0.247 4.576 4.340 -0.019 0.000 0.222 460 L C 1.438 178.308 176.870 -0.000 0.000 1.123 460 L CA -0.192 54.689 54.840 0.068 0.000 0.856 460 L CB -0.344 41.789 42.059 0.124 0.000 0.985 460 L HN 0.254 nan 8.230 nan 0.000 0.456 461 N N -0.347 118.246 118.700 -0.177 0.000 2.354 461 N HA 0.001 4.729 4.740 -0.019 0.000 0.246 461 N C 0.609 175.893 175.510 -0.376 0.000 1.285 461 N CA 0.144 52.774 53.050 -0.701 0.000 0.925 461 N CB 0.356 38.187 38.487 -1.094 0.000 1.174 461 N HN 0.143 nan 8.380 nan 0.000 0.478 462 H N -0.419 118.473 119.070 -0.297 0.000 1.452 462 H HA -0.275 4.269 4.556 -0.019 0.000 0.090 462 H C -0.019 175.244 175.328 -0.108 0.000 0.957 462 H CA 1.939 57.889 56.048 -0.163 0.000 1.901 462 H CB -0.605 29.076 29.762 -0.135 0.000 2.257 462 H HN 0.413 nan 8.280 nan 0.000 0.961 463 L N 1.487 122.760 121.223 0.083 0.000 3.030 463 L HA 0.298 4.627 4.340 -0.019 0.000 0.252 463 L C -0.367 176.513 176.870 0.016 0.000 1.316 463 L CA -0.468 54.366 54.840 -0.011 0.000 0.975 463 L CB 0.152 42.190 42.059 -0.035 0.000 1.357 463 L HN 0.304 nan 8.230 nan 0.000 0.534 464 N N 0.050 118.784 118.700 0.057 0.000 2.530 464 N HA 0.158 4.887 4.740 -0.019 0.000 0.277 464 N C -0.481 175.126 175.510 0.163 0.000 1.168 464 N CA -0.206 52.949 53.050 0.173 0.000 0.979 464 N CB 1.197 39.764 38.487 0.132 0.000 1.141 464 N HN 0.213 nan 8.380 nan 0.000 0.459 465 W N 1.785 123.135 121.300 0.084 0.000 2.253 465 W HA 0.098 4.746 4.660 -0.020 0.000 0.322 465 W C 0.041 176.619 176.519 0.098 0.000 1.342 465 W CA -0.364 57.054 57.345 0.121 0.000 1.218 465 W CB 0.467 30.026 29.460 0.164 0.000 1.205 465 W HN 0.227 nan 8.180 nan 0.000 0.551 466 L N 4.527 125.879 121.223 0.215 0.000 2.485 466 L HA -0.129 4.200 4.340 -0.019 0.000 0.275 466 L C 0.847 177.818 176.870 0.168 0.000 1.207 466 L CA 0.614 55.505 54.840 0.085 0.000 0.855 466 L CB -0.190 41.801 42.059 -0.114 0.000 1.114 466 L HN 0.428 nan 8.230 nan 0.000 0.485 467 N N 0.421 119.184 118.700 0.104 0.000 2.538 467 N HA 0.161 4.890 4.740 -0.019 0.000 0.292 467 N C 0.165 175.692 175.510 0.029 0.000 1.262 467 N CA -0.569 52.565 53.050 0.140 0.000 0.976 467 N CB 0.239 38.810 38.487 0.140 0.000 1.161 467 N HN 0.490 nan 8.380 nan 0.000 0.598 468 D N -0.710 119.732 120.400 0.071 0.000 2.178 468 D HA -0.091 4.537 4.640 -0.019 0.000 0.202 468 D C 1.219 177.517 176.300 -0.004 0.000 0.974 468 D CA 0.988 54.967 54.000 -0.036 0.000 0.841 468 D CB 0.162 40.953 40.800 -0.015 0.000 0.953 468 D HN 0.542 nan 8.370 nan 0.000 0.478 469 E N 0.444 120.692 120.200 0.079 0.000 2.051 469 E HA -0.132 4.206 4.350 -0.019 0.000 0.192 469 E C 2.217 178.876 176.600 0.099 0.000 0.991 469 E CA 0.590 57.059 56.400 0.116 0.000 0.799 469 E CB -0.026 29.738 29.700 0.107 0.000 0.748 469 E HN 0.311 nan 8.360 nan 0.000 0.449 470 I N 1.257 121.843 120.570 0.027 0.000 2.163 470 I HA -0.267 3.892 4.170 -0.019 0.000 0.243 470 I C 2.537 178.665 176.117 0.019 0.000 1.085 470 I CA 1.156 62.465 61.300 0.016 0.000 1.347 470 I CB -0.981 36.990 38.000 -0.048 0.000 1.044 470 I HN 0.101 nan 8.210 nan 0.000 0.408 471 I N 0.749 121.239 120.570 -0.133 0.000 2.202 471 I HA -0.296 3.862 4.170 -0.019 0.000 0.242 471 I C 2.310 178.376 176.117 -0.085 0.000 1.091 471 I CA 1.181 62.345 61.300 -0.226 0.000 1.368 471 I CB -0.589 37.044 38.000 -0.612 0.000 1.058 471 I HN 0.268 nan 8.210 nan 0.000 0.410 472 N N 0.995 119.662 118.700 -0.055 0.000 2.061 472 N HA -0.238 4.490 4.740 -0.019 0.000 0.193 472 N C 1.852 177.365 175.510 0.006 0.000 1.030 472 N CA 1.581 54.626 53.050 -0.008 0.000 0.856 472 N CB -0.647 37.882 38.487 0.070 0.000 1.023 472 N HN 0.255 nan 8.380 nan 0.000 0.424 473 F N 0.719 120.674 119.950 0.007 0.000 2.095 473 F HA -0.248 4.268 4.527 -0.018 0.000 0.298 473 F C 2.446 178.249 175.800 0.005 0.000 1.104 473 F CA 1.257 59.304 58.000 0.078 0.000 1.232 473 F CB -0.460 38.620 39.000 0.134 0.000 0.987 473 F HN 0.005 nan 8.300 nan 0.000 0.475 474 Y N 0.286 120.645 120.300 0.097 0.000 2.097 474 Y HA -0.328 4.211 4.550 -0.019 0.000 0.282 474 Y C 2.396 178.183 175.900 -0.189 0.000 1.152 474 Y CA 2.049 60.131 58.100 -0.030 0.000 1.136 474 Y CB -0.476 37.936 38.460 -0.080 0.000 0.975 474 Y HN -0.010 nan 8.280 nan 0.000 0.498 475 M N 0.301 119.799 119.600 -0.170 0.000 2.149 475 M HA -0.284 4.185 4.480 -0.019 0.000 0.261 475 M C 1.805 177.817 176.300 -0.480 0.000 1.064 475 M CA 1.532 56.660 55.300 -0.286 0.000 1.102 475 M CB -1.348 31.141 32.600 -0.185 0.000 1.369 475 M HN 0.438 nan 8.290 nan 0.000 0.408 476 N N -0.073 118.235 118.700 -0.654 0.000 2.244 476 N HA -0.067 4.662 4.740 -0.019 0.000 0.183 476 N C 1.737 176.547 175.510 -1.166 0.000 1.016 476 N CA 1.100 53.499 53.050 -1.084 0.000 0.866 476 N CB -0.056 37.385 38.487 -1.742 0.000 0.980 476 N HN 0.437 nan 8.380 nan 0.000 0.430 477 M N 0.695 119.768 119.600 -0.880 0.000 2.159 477 M HA -0.125 4.344 4.480 -0.019 0.000 0.263 477 M C 2.053 178.100 176.300 -0.422 0.000 1.063 477 M CA 1.264 56.279 55.300 -0.474 0.000 1.110 477 M CB -0.319 32.100 32.600 -0.302 0.000 1.374 477 M HN 0.112 nan 8.290 nan 0.000 0.411 478 L N -0.476 120.439 121.223 -0.513 0.000 2.056 478 L HA -0.200 4.129 4.340 -0.019 0.000 0.207 478 L C 2.679 179.386 176.870 -0.271 0.000 1.078 478 L CA 1.157 55.776 54.840 -0.367 0.000 0.749 478 L CB -0.671 41.177 42.059 -0.350 0.000 0.901 478 L HN 0.414 nan 8.230 nan 0.000 0.433 479 M N 0.134 119.538 119.600 -0.326 0.000 2.117 479 M HA -0.242 4.227 4.480 -0.019 0.000 0.262 479 M C 2.215 178.398 176.300 -0.195 0.000 1.065 479 M CA 1.838 56.983 55.300 -0.259 0.000 1.114 479 M CB -0.075 32.324 32.600 -0.335 0.000 1.361 479 M HN 0.200 nan 8.290 nan 0.000 0.408 480 E N 0.171 120.233 120.200 -0.231 0.000 2.077 480 E HA -0.271 4.067 4.350 -0.019 0.000 0.193 480 E C 2.190 178.749 176.600 -0.068 0.000 0.989 480 E CA 1.396 57.736 56.400 -0.100 0.000 0.800 480 E CB -0.138 29.562 29.700 -0.001 0.000 0.746 480 E HN 0.515 nan 8.360 nan 0.000 0.452 481 R N 1.001 121.443 120.500 -0.097 0.000 2.075 481 R HA -0.078 4.251 4.340 -0.019 0.000 0.232 481 R C 1.066 177.335 176.300 -0.051 0.000 1.126 481 R CA 1.019 57.079 56.100 -0.065 0.000 0.963 481 R CB -0.329 29.923 30.300 -0.080 0.000 0.858 481 R HN 0.157 nan 8.270 nan 0.000 0.435 482 S N 0.057 115.718 115.700 -0.065 0.000 2.569 482 S HA -0.002 4.456 4.470 -0.019 0.000 0.274 482 S C 0.549 175.133 174.600 -0.028 0.000 1.353 482 S CA 0.560 58.736 58.200 -0.039 0.000 1.023 482 S CB 1.382 64.556 63.200 -0.044 0.000 0.876 482 S HN 0.583 nan 8.310 nan 0.000 0.540 483 K N -0.101 120.293 120.400 -0.011 0.000 3.178 483 K HA -0.229 4.079 4.320 -0.019 0.000 0.341 483 K C -0.005 176.594 176.600 -0.003 0.000 0.691 483 K CA 1.219 57.503 56.287 -0.006 0.000 1.493 483 K CB -2.289 30.203 32.500 -0.012 0.000 1.134 483 K HN 0.987 nan 8.250 nan 0.000 0.499 484 E N 2.259 122.456 120.200 -0.005 0.000 2.390 484 E HA 0.181 4.519 4.350 -0.019 0.000 0.261 484 E C -0.426 176.176 176.600 0.003 0.000 1.076 484 E CA -0.737 55.663 56.400 0.000 0.000 0.905 484 E CB 0.900 30.600 29.700 0.001 0.000 0.984 484 E HN 0.127 nan 8.360 nan 0.000 0.427 485 K N 0.537 120.941 120.400 0.006 0.000 2.382 485 K HA 0.207 4.515 4.320 -0.019 0.000 0.275 485 K C 0.804 177.409 176.600 0.009 0.000 1.009 485 K CA 1.341 57.632 56.287 0.008 0.000 0.970 485 K CB 0.494 32.999 32.500 0.008 0.000 0.934 485 K HN 0.806 nan 8.250 nan 0.000 0.479 486 G N 2.450 111.257 108.800 0.012 0.000 2.336 486 G HA2 -0.275 3.673 3.960 -0.019 0.000 0.233 486 G HA3 -0.275 3.673 3.960 -0.019 0.000 0.233 486 G C 0.016 174.925 174.900 0.015 0.000 1.053 486 G CA 0.217 45.325 45.100 0.013 0.000 0.625 486 G HN 0.487 nan 8.290 nan 0.000 0.511 487 L N 3.304 124.535 121.223 0.012 0.000 2.439 487 L HA 0.366 4.694 4.340 -0.019 0.000 0.269 487 L C -1.181 175.701 176.870 0.020 0.000 1.179 487 L CA -1.627 53.220 54.840 0.012 0.000 0.828 487 L CB 0.339 42.400 42.059 0.003 0.000 1.106 487 L HN 0.127 nan 8.230 nan 0.000 0.467 488 P HA 0.065 nan 4.420 nan 0.000 0.271 488 P C -0.766 176.556 177.300 0.036 0.000 1.218 488 P CA -0.444 62.682 63.100 0.042 0.000 0.780 488 P CB 0.930 32.661 31.700 0.052 0.000 0.901 489 S N 1.288 117.018 115.700 0.051 0.000 2.584 489 S HA 0.465 4.923 4.470 -0.019 0.000 0.273 489 S C -0.030 174.605 174.600 0.058 0.000 1.311 489 S CA -0.596 57.629 58.200 0.042 0.000 1.034 489 S CB 0.699 63.926 63.200 0.045 0.000 0.939 489 S HN 0.294 nan 8.310 nan 0.000 0.513 490 V N 2.555 122.486 119.914 0.028 0.000 2.686 490 V HA 0.401 4.510 4.120 -0.019 0.000 0.306 490 V C -1.039 175.065 176.094 0.016 0.000 1.065 490 V CA -0.721 61.590 62.300 0.019 0.000 0.894 490 V CB 1.759 33.557 31.823 -0.042 0.000 1.004 490 V HN 1.066 nan 8.190 nan 0.000 0.424 491 H N 3.199 122.218 119.070 -0.085 0.000 2.481 491 H HA 0.783 5.328 4.556 -0.018 0.000 0.333 491 H C -0.107 175.077 175.328 -0.240 0.000 1.066 491 H CA 0.068 55.995 56.048 -0.201 0.000 1.209 491 H CB 1.648 31.247 29.762 -0.272 0.000 1.445 491 H HN 0.881 nan 8.280 nan 0.000 0.488 492 A N 5.592 127.942 122.820 -0.783 0.000 2.276 492 A HA 0.405 4.713 4.320 -0.019 0.000 0.316 492 A C -0.967 176.157 177.584 -0.766 0.000 1.229 492 A CA -0.532 51.170 52.037 -0.559 0.000 0.851 492 A CB -0.189 18.571 19.000 -0.400 0.000 1.165 492 A HN 0.639 nan 8.150 nan 0.000 0.513 493 F N 2.610 122.358 119.950 -0.336 0.000 2.399 493 F HA 0.170 4.684 4.527 -0.022 0.000 0.342 493 F C 1.372 177.151 175.800 -0.034 0.000 1.106 493 F CA 0.070 57.932 58.000 -0.230 0.000 1.196 493 F CB 0.884 39.677 39.000 -0.345 0.000 1.163 493 F HN 0.731 nan 8.300 nan 0.000 0.547 494 N N 1.145 120.037 118.700 0.320 0.000 2.479 494 N HA -0.092 4.637 4.740 -0.019 0.000 0.257 494 N C 1.210 176.976 175.510 0.427 0.000 1.232 494 N CA 0.689 53.945 53.050 0.343 0.000 0.920 494 N CB 1.289 40.024 38.487 0.413 0.000 1.105 494 N HN 0.843 nan 8.380 nan 0.000 0.444 495 T N 1.219 115.906 114.554 0.222 0.000 2.760 495 T HA -0.184 4.154 4.350 -0.019 0.000 0.269 495 T C 1.552 176.361 174.700 0.181 0.000 1.047 495 T CA 1.352 63.535 62.100 0.139 0.000 1.139 495 T CB -0.652 68.168 68.868 -0.080 0.000 0.855 495 T HN 0.526 nan 8.240 nan 0.000 0.471 496 F N 0.255 120.491 119.950 0.477 0.000 2.661 496 F HA 0.271 4.785 4.527 -0.020 0.000 0.298 496 F C 1.861 177.895 175.800 0.390 0.000 1.137 496 F CA -0.597 57.679 58.000 0.460 0.000 1.454 496 F CB -0.789 38.511 39.000 0.500 0.000 1.103 496 F HN 0.140 nan 8.300 nan 0.000 0.577 497 F N 0.527 120.725 119.950 0.414 0.000 2.051 497 F HA -0.252 4.261 4.527 -0.023 0.000 0.296 497 F C 2.345 178.017 175.800 -0.213 0.000 1.122 497 F CA 1.467 59.392 58.000 -0.124 0.000 1.201 497 F CB -0.868 38.152 39.000 0.034 0.000 0.978 497 F HN 0.015 nan 8.300 nan 0.000 0.472 498 F N 1.603 121.388 119.950 -0.275 0.000 2.134 498 F HA -0.178 4.337 4.527 -0.021 0.000 0.299 498 F C 2.578 178.197 175.800 -0.301 0.000 1.097 498 F CA 2.389 60.155 58.000 -0.390 0.000 1.264 498 F CB -0.985 37.981 39.000 -0.056 0.000 1.001 498 F HN 0.120 nan 8.300 nan 0.000 0.479 499 T N -1.790 112.728 114.554 -0.060 0.000 2.867 499 T HA -0.182 4.156 4.350 -0.019 0.000 0.268 499 T C 1.862 176.429 174.700 -0.222 0.000 1.057 499 T CA 1.428 63.464 62.100 -0.106 0.000 1.136 499 T CB -0.369 68.562 68.868 0.105 0.000 0.874 499 T HN 0.118 nan 8.240 nan 0.000 0.466 500 K N 0.958 121.217 120.400 -0.235 0.000 2.103 500 K HA 0.144 4.453 4.320 -0.019 0.000 0.204 500 K C 2.038 178.370 176.600 -0.446 0.000 1.052 500 K CA 0.558 56.684 56.287 -0.269 0.000 0.945 500 K CB -0.691 31.668 32.500 -0.236 0.000 0.722 500 K HN 0.316 nan 8.250 nan 0.000 0.443 501 L N 1.089 121.883 121.223 -0.715 0.000 2.027 501 L HA -0.064 4.265 4.340 -0.019 0.000 0.206 501 L C 2.088 178.638 176.870 -0.533 0.000 1.074 501 L CA 1.911 56.325 54.840 -0.710 0.000 0.745 501 L CB -0.716 40.721 42.059 -1.036 0.000 0.898 501 L HN 0.172 nan 8.230 nan 0.000 0.433 502 K N -0.922 119.070 120.400 -0.681 0.000 1.978 502 K HA -0.225 4.083 4.320 -0.019 0.000 0.214 502 K C 2.113 178.527 176.600 -0.311 0.000 1.049 502 K CA 2.462 58.419 56.287 -0.550 0.000 0.939 502 K CB -0.516 31.544 32.500 -0.734 0.000 0.721 502 K HN 0.629 nan 8.250 nan 0.000 0.441 503 T N -2.025 112.372 114.554 -0.262 0.000 2.821 503 T HA -0.009 4.330 4.350 -0.019 0.000 0.267 503 T C 1.732 176.355 174.700 -0.129 0.000 1.046 503 T CA 1.159 63.166 62.100 -0.156 0.000 1.139 503 T CB -0.085 68.718 68.868 -0.108 0.000 0.871 503 T HN 0.272 nan 8.240 nan 0.000 0.454 504 A N 0.289 123.019 122.820 -0.151 0.000 2.324 504 A HA 0.702 5.010 4.320 -0.019 0.000 0.220 504 A C 1.349 178.871 177.584 -0.104 0.000 1.209 504 A CA 0.530 52.503 52.037 -0.108 0.000 0.918 504 A CB -0.245 18.704 19.000 -0.086 0.000 0.959 504 A HN 1.485 nan 8.150 nan 0.000 0.507 505 G N -1.639 107.077 108.800 -0.140 0.000 2.710 505 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.668 505 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.668 505 G C 0.265 175.133 174.900 -0.055 0.000 1.320 505 G CA 0.103 45.156 45.100 -0.080 0.000 0.860 505 G HN 0.952 nan 8.290 nan 0.000 0.538 506 Y N 0.585 120.838 120.300 -0.078 0.000 2.224 506 Y HA -0.116 4.432 4.550 -0.002 0.000 0.289 506 Y C 3.010 178.903 175.900 -0.012 0.000 1.146 506 Y CA 2.890 60.976 58.100 -0.023 0.000 1.182 506 Y CB -0.032 38.429 38.460 0.001 0.000 0.983 506 Y HN 0.492 nan 8.280 nan 0.000 0.524 507 Q N -0.060 119.681 119.800 -0.099 0.000 2.170 507 Q HA -0.114 4.215 4.340 -0.019 0.000 0.203 507 Q C 2.429 178.339 176.000 -0.151 0.000 0.976 507 Q CA 1.378 57.093 55.803 -0.147 0.000 0.858 507 Q CB -0.704 28.022 28.738 -0.021 0.000 0.907 507 Q HN 0.616 nan 8.270 nan 0.000 0.433 508 A N 0.466 123.205 122.820 -0.135 0.000 2.167 508 A HA -0.000 4.308 4.320 -0.019 0.000 0.214 508 A C 1.941 179.438 177.584 -0.144 0.000 1.151 508 A CA 1.187 53.172 52.037 -0.086 0.000 0.735 508 A CB -0.004 18.945 19.000 -0.085 0.000 0.802 508 A HN 0.255 nan 8.150 nan 0.000 0.467 509 V N -3.621 116.086 119.914 -0.345 0.000 3.604 509 V HA 0.190 4.299 4.120 -0.019 0.000 0.277 509 V C 1.737 177.740 176.094 -0.151 0.000 1.399 509 V CA 0.874 62.803 62.300 -0.617 0.000 1.034 509 V CB -0.380 30.949 31.823 -0.823 0.000 0.824 509 V HN 0.422 nan 8.190 nan 0.000 0.439 510 K N 1.518 121.753 120.400 -0.275 0.000 2.160 510 K HA -0.202 4.107 4.320 -0.019 0.000 0.206 510 K C 2.145 178.782 176.600 0.062 0.000 1.047 510 K CA 2.127 58.225 56.287 -0.316 0.000 0.930 510 K CB -0.082 32.033 32.500 -0.641 0.000 0.720 510 K HN 0.545 nan 8.250 nan 0.000 0.450 511 R N -0.939 119.680 120.500 0.198 0.000 2.153 511 R HA -0.053 4.276 4.340 -0.019 0.000 0.218 511 R C 1.650 178.158 176.300 0.347 0.000 1.072 511 R CA 1.186 57.433 56.100 0.245 0.000 0.990 511 R CB -0.255 30.183 30.300 0.230 0.000 0.889 511 R HN 0.241 nan 8.270 nan 0.000 0.452 512 W N 1.212 122.594 121.300 0.135 0.000 2.560 512 W HA -0.065 4.585 4.660 -0.017 0.000 0.252 512 W C 1.084 177.699 176.519 0.161 0.000 1.242 512 W CA 1.311 58.766 57.345 0.183 0.000 1.242 512 W CB -0.445 29.205 29.460 0.316 0.000 1.136 512 W HN 0.117 nan 8.180 nan 0.000 0.625 513 T N -2.858 111.905 114.554 0.349 0.000 3.231 513 T HA 0.185 4.524 4.350 -0.019 0.000 0.292 513 T C 0.438 175.200 174.700 0.103 0.000 1.001 513 T CA -0.721 61.497 62.100 0.196 0.000 0.920 513 T CB -0.281 68.724 68.868 0.229 0.000 1.140 513 T HN 0.020 nan 8.240 nan 0.000 0.525 514 K N 1.872 122.336 120.400 0.106 0.000 2.380 514 K HA 0.279 4.588 4.320 -0.019 0.000 0.267 514 K C 0.209 176.827 176.600 0.030 0.000 0.990 514 K CA -0.724 55.599 56.287 0.061 0.000 0.946 514 K CB 0.326 32.860 32.500 0.057 0.000 0.937 514 K HN -0.192 nan 8.250 nan 0.000 0.491 515 K N -1.964 118.444 120.400 0.014 0.000 3.445 515 K HA -0.176 4.133 4.320 -0.019 0.000 0.316 515 K C -0.582 175.996 176.600 -0.037 0.000 1.278 515 K CA 0.998 57.282 56.287 -0.005 0.000 0.976 515 K CB -2.245 30.254 32.500 -0.002 0.000 1.238 515 K HN 0.481 nan 8.250 nan 0.000 0.430 516 V N 1.749 121.626 119.914 -0.062 0.000 2.483 516 V HA 0.190 4.299 4.120 -0.019 0.000 0.297 516 V C -0.390 175.614 176.094 -0.150 0.000 1.027 516 V CA -0.997 61.205 62.300 -0.163 0.000 0.855 516 V CB 2.032 33.648 31.823 -0.345 0.000 0.995 516 V HN 0.065 nan 8.190 nan 0.000 0.424 517 D N 4.139 124.457 120.400 -0.137 0.000 2.479 517 D HA 0.160 4.789 4.640 -0.019 0.000 0.218 517 D C 0.791 176.979 176.300 -0.186 0.000 1.131 517 D CA 0.011 53.954 54.000 -0.096 0.000 0.916 517 D CB 1.671 42.460 40.800 -0.019 0.000 1.022 517 D HN 0.230 nan 8.370 nan 0.000 0.515 518 V N 3.861 123.590 119.914 -0.309 0.000 2.720 518 V HA -0.178 3.931 4.120 -0.019 0.000 0.256 518 V C 1.438 177.301 176.094 -0.385 0.000 1.082 518 V CA 1.453 63.541 62.300 -0.354 0.000 1.101 518 V CB -0.591 31.052 31.823 -0.300 0.000 0.693 518 V HN 0.523 nan 8.190 nan 0.000 0.479 519 F N -0.047 119.816 119.950 -0.146 0.000 2.780 519 F HA 0.024 4.553 4.527 0.005 0.000 0.299 519 F C 2.222 177.817 175.800 -0.342 0.000 1.146 519 F CA 0.691 58.446 58.000 -0.409 0.000 1.428 519 F CB -0.159 38.682 39.000 -0.264 0.000 1.115 519 F HN 0.284 nan 8.300 nan 0.000 0.583 520 S N -0.562 115.105 115.700 -0.056 0.000 2.577 520 S HA 0.219 4.678 4.470 -0.019 0.000 0.219 520 S C 0.309 174.905 174.600 -0.007 0.000 0.962 520 S CA -0.089 58.096 58.200 -0.025 0.000 0.921 520 S CB -1.048 62.147 63.200 -0.009 0.000 0.789 520 S HN 0.039 nan 8.310 nan 0.000 0.497 521 V N -1.758 118.162 119.914 0.011 0.000 2.994 521 V HA 0.579 4.688 4.120 -0.019 0.000 0.318 521 V C 0.279 176.519 176.094 0.243 0.000 1.085 521 V CA -0.839 61.525 62.300 0.107 0.000 0.998 521 V CB 1.310 33.207 31.823 0.123 0.000 1.063 521 V HN -0.014 nan 8.190 nan 0.000 0.447 522 D N 0.609 121.160 120.400 0.250 0.000 2.183 522 D HA 0.255 4.884 4.640 -0.019 0.000 0.205 522 D C 0.397 176.937 176.300 0.400 0.000 0.962 522 D CA 1.589 55.784 54.000 0.325 0.000 0.849 522 D CB 0.454 41.365 40.800 0.184 0.000 0.978 522 D HN 0.539 nan 8.370 nan 0.000 0.488 523 I N 0.953 121.690 120.570 0.280 0.000 2.582 523 I HA 0.241 4.400 4.170 -0.019 0.000 0.292 523 I C -0.890 175.334 176.117 0.179 0.000 1.066 523 I CA -0.614 60.794 61.300 0.181 0.000 1.053 523 I CB 2.762 40.819 38.000 0.096 0.000 1.241 523 I HN -0.325 nan 8.210 nan 0.000 0.421 524 L N 6.642 127.953 121.223 0.147 0.000 2.313 524 L HA 0.575 4.904 4.340 -0.019 0.000 0.283 524 L C -0.866 176.082 176.870 0.131 0.000 1.013 524 L CA -0.675 54.271 54.840 0.176 0.000 0.816 524 L CB 1.585 43.816 42.059 0.286 0.000 1.236 524 L HN 0.363 nan 8.230 nan 0.000 0.419 525 L N 4.260 125.535 121.223 0.088 0.000 2.282 525 L HA 0.546 4.874 4.340 -0.019 0.000 0.288 525 L C -0.554 176.408 176.870 0.153 0.000 1.033 525 L CA -0.721 54.158 54.840 0.066 0.000 0.807 525 L CB 1.975 44.017 42.059 -0.027 0.000 1.209 525 L HN 0.290 nan 8.230 nan 0.000 0.423 526 V N 4.466 124.469 119.914 0.149 0.000 2.340 526 V HA 0.280 4.389 4.120 -0.019 0.000 0.277 526 V C -2.198 173.971 176.094 0.126 0.000 1.017 526 V CA -1.523 60.890 62.300 0.188 0.000 0.820 526 V CB 1.439 33.365 31.823 0.171 0.000 1.028 526 V HN 0.569 nan 8.190 nan 0.000 0.436 527 P HA 0.296 nan 4.420 nan 0.000 0.271 527 P C -0.846 176.599 177.300 0.242 0.000 1.216 527 P CA -0.033 63.169 63.100 0.170 0.000 0.771 527 P CB 1.074 32.848 31.700 0.124 0.000 0.864 528 I N 3.633 124.328 120.570 0.208 0.000 2.389 528 I HA 0.221 4.380 4.170 -0.019 0.000 0.288 528 I C 0.208 176.411 176.117 0.143 0.000 0.999 528 I CA -0.683 60.651 61.300 0.056 0.000 1.129 528 I CB 0.612 38.508 38.000 -0.173 0.000 1.288 528 I HN 0.408 nan 8.210 nan 0.000 0.444 529 H N 7.200 126.205 119.070 -0.108 0.000 2.641 529 H HA 0.533 5.077 4.556 -0.020 0.000 0.295 529 H C -1.046 174.134 175.328 -0.247 0.000 1.070 529 H CA -0.426 55.281 56.048 -0.568 0.000 1.257 529 H CB 0.869 30.177 29.762 -0.756 0.000 1.393 529 H HN 0.431 nan 8.280 nan 0.000 0.464 530 L N 5.810 126.910 121.223 -0.206 0.000 2.313 530 L HA 0.357 4.685 4.340 -0.019 0.000 0.273 530 L C 1.234 177.979 176.870 -0.209 0.000 1.028 530 L CA 0.123 54.896 54.840 -0.113 0.000 0.871 530 L CB 0.907 43.008 42.059 0.069 0.000 1.242 530 L HN 0.980 nan 8.230 nan 0.000 0.434 531 G N 1.892 110.492 108.800 -0.334 0.000 2.596 531 G HA2 -0.376 3.573 3.960 -0.019 0.000 0.304 531 G HA3 -0.376 3.573 3.960 -0.019 0.000 0.304 531 G C 0.900 175.518 174.900 -0.471 0.000 1.189 531 G CA 0.645 45.554 45.100 -0.319 0.000 0.986 531 G HN 0.789 nan 8.290 nan 0.000 0.548 532 V N -0.528 119.263 119.914 -0.204 0.000 3.217 532 V HA 0.346 4.455 4.120 -0.019 0.000 0.264 532 V C 1.184 177.365 176.094 0.146 0.000 1.135 532 V CA 2.244 64.499 62.300 -0.075 0.000 1.142 532 V CB -0.571 31.221 31.823 -0.050 0.000 0.754 532 V HN 1.109 nan 8.190 nan 0.000 0.484 533 H N -0.789 118.242 119.070 -0.065 0.000 2.472 533 H HA 0.551 5.096 4.556 -0.019 0.000 0.335 533 H C -1.360 173.932 175.328 -0.060 0.000 1.136 533 H CA -1.542 54.541 56.048 0.059 0.000 1.264 533 H CB 1.035 30.843 29.762 0.076 0.000 1.486 533 H HN 0.446 nan 8.280 nan 0.000 0.517 534 W N 3.735 124.797 121.300 -0.396 0.000 2.606 534 W HA 0.560 5.208 4.660 -0.020 0.000 0.332 534 W C -0.703 175.506 176.519 -0.517 0.000 1.052 534 W CA -0.249 56.921 57.345 -0.292 0.000 1.223 534 W CB 1.413 30.793 29.460 -0.133 0.000 1.383 534 W HN 0.537 nan 8.180 nan 0.000 0.524 535 C N 1.788 121.104 119.300 0.026 0.000 3.336 535 C HA 0.790 5.239 4.460 -0.019 0.000 0.352 535 C C -1.095 173.888 174.990 -0.011 0.000 1.567 535 C CA -0.879 58.096 59.018 -0.073 0.000 1.328 535 C CB 1.410 29.021 27.740 -0.216 0.000 1.922 535 C HN 0.537 nan 8.230 nan 0.000 0.439 536 L N 1.155 122.301 121.223 -0.128 0.000 2.493 536 L HA 0.832 5.161 4.340 -0.019 0.000 0.265 536 L C -0.570 176.289 176.870 -0.018 0.000 0.954 536 L CA -0.057 54.772 54.840 -0.019 0.000 0.844 536 L CB 1.452 43.542 42.059 0.052 0.000 1.302 536 L HN 0.994 nan 8.230 nan 0.000 0.405 537 A N 4.041 126.890 122.820 0.049 0.000 2.340 537 A HA 0.906 5.215 4.320 -0.019 0.000 0.331 537 A C -1.430 176.235 177.584 0.134 0.000 1.140 537 A CA -0.578 51.537 52.037 0.131 0.000 0.801 537 A CB 1.823 20.894 19.000 0.118 0.000 1.234 537 A HN 0.613 nan 8.150 nan 0.000 0.469 538 V N 2.329 122.339 119.914 0.159 0.000 2.569 538 V HA 0.325 4.434 4.120 -0.019 0.000 0.301 538 V C -0.561 175.589 176.094 0.093 0.000 1.044 538 V CA -0.532 61.843 62.300 0.125 0.000 0.874 538 V CB 1.727 33.636 31.823 0.144 0.000 1.002 538 V HN 0.679 nan 8.190 nan 0.000 0.424 539 V N 3.779 123.730 119.914 0.061 0.000 2.406 539 V HA 0.378 4.486 4.120 -0.019 0.000 0.272 539 V C -0.140 175.913 176.094 -0.067 0.000 1.043 539 V CA -0.219 62.073 62.300 -0.014 0.000 0.915 539 V CB 1.460 33.193 31.823 -0.151 0.000 0.988 539 V HN 0.855 nan 8.190 nan 0.000 0.466 540 D N 3.744 124.128 120.400 -0.027 0.000 2.441 540 D HA 0.333 4.962 4.640 -0.019 0.000 0.231 540 D C 0.397 176.689 176.300 -0.013 0.000 1.073 540 D CA -0.449 53.552 54.000 0.002 0.000 0.850 540 D CB 1.272 42.090 40.800 0.031 0.000 1.062 540 D HN 0.329 nan 8.370 nan 0.000 0.524 541 F N 2.296 122.403 119.950 0.262 0.000 2.407 541 F HA 0.061 4.572 4.527 -0.027 0.000 0.299 541 F C 2.331 178.178 175.800 0.079 0.000 1.097 541 F CA 0.457 58.642 58.000 0.309 0.000 1.422 541 F CB 0.053 39.305 39.000 0.420 0.000 1.067 541 F HN 0.248 nan 8.300 nan 0.000 0.539 542 R N 0.596 121.225 120.500 0.215 0.000 2.066 542 R HA -0.092 4.237 4.340 -0.019 0.000 0.232 542 R C 1.838 178.130 176.300 -0.014 0.000 1.131 542 R CA 1.286 57.445 56.100 0.098 0.000 0.955 542 R CB -0.386 29.968 30.300 0.091 0.000 0.851 542 R HN 0.192 nan 8.270 nan 0.000 0.432 543 K N 0.744 121.112 120.400 -0.054 0.000 2.486 543 K HA 0.027 4.336 4.320 -0.019 0.000 0.194 543 K C 0.060 176.482 176.600 -0.297 0.000 1.033 543 K CA 0.189 56.411 56.287 -0.109 0.000 1.004 543 K CB 0.195 32.670 32.500 -0.041 0.000 0.798 543 K HN 0.063 nan 8.250 nan 0.000 0.495 544 K N 1.562 121.632 120.400 -0.549 0.000 3.148 544 K HA -0.208 4.101 4.320 -0.019 0.000 0.267 544 K C -0.798 174.962 176.600 -1.400 0.000 0.996 544 K CA 0.808 56.206 56.287 -1.481 0.000 0.737 544 K CB -1.545 30.242 32.500 -1.188 0.000 1.308 544 K HN 0.501 nan 8.250 nan 0.000 0.470 545 N N -0.589 117.710 118.700 -0.669 0.000 2.825 545 N HA 0.602 5.330 4.740 -0.019 0.000 0.253 545 N C -1.125 174.521 175.510 0.227 0.000 1.426 545 N CA -0.987 52.069 53.050 0.011 0.000 0.851 545 N CB 1.265 39.810 38.487 0.096 0.000 1.470 545 N HN 0.036 nan 8.380 nan 0.000 0.517 546 I N 0.392 121.094 120.570 0.221 0.000 2.468 546 I HA 0.384 4.543 4.170 -0.019 0.000 0.285 546 I C -0.885 175.167 176.117 -0.109 0.000 1.039 546 I CA -0.509 60.865 61.300 0.124 0.000 1.074 546 I CB 2.102 40.222 38.000 0.200 0.000 1.228 546 I HN 0.526 nan 8.210 nan 0.000 0.436 547 T N 4.524 118.972 114.554 -0.175 0.000 2.876 547 T HA 0.405 4.744 4.350 -0.019 0.000 0.289 547 T C -1.202 173.368 174.700 -0.217 0.000 1.014 547 T CA -0.589 61.226 62.100 -0.476 0.000 0.986 547 T CB 1.743 70.254 68.868 -0.596 0.000 1.021 547 T HN 0.312 nan 8.240 nan 0.000 0.458 548 Y N 2.325 122.348 120.300 -0.461 0.000 2.352 548 Y HA 0.581 5.119 4.550 -0.020 0.000 0.339 548 Y C -1.591 174.068 175.900 -0.401 0.000 0.992 548 Y CA -1.200 56.753 58.100 -0.246 0.000 1.100 548 Y CB 0.931 39.305 38.460 -0.145 0.000 1.192 548 Y HN 0.641 nan 8.280 nan 0.000 0.458 549 Y N 4.473 124.476 120.300 -0.495 0.000 2.331 549 Y HA 0.369 4.907 4.550 -0.020 0.000 0.334 549 Y C -0.799 174.857 175.900 -0.407 0.000 0.960 549 Y CA -0.997 56.872 58.100 -0.386 0.000 1.130 549 Y CB 1.561 39.830 38.460 -0.318 0.000 1.164 549 Y HN 0.546 nan 8.280 nan 0.000 0.458 550 D N 0.952 121.322 120.400 -0.050 0.000 2.788 550 D HA 0.169 4.798 4.640 -0.019 0.000 0.247 550 D C 0.211 176.654 176.300 0.239 0.000 1.236 550 D CA -0.605 53.457 54.000 0.103 0.000 0.898 550 D CB 1.648 42.551 40.800 0.172 0.000 1.401 550 D HN 0.427 nan 8.370 nan 0.000 0.549 551 S N 2.689 118.568 115.700 0.298 0.000 2.660 551 S HA 0.028 4.487 4.470 -0.019 0.000 0.223 551 S C 1.380 175.964 174.600 -0.026 0.000 0.963 551 S CA 0.084 58.343 58.200 0.099 0.000 0.932 551 S CB -0.193 62.825 63.200 -0.303 0.000 0.775 551 S HN 0.608 nan 8.310 nan 0.000 0.531 552 M N 0.178 119.828 119.600 0.083 0.000 2.367 552 M HA 0.278 4.747 4.480 -0.019 0.000 0.256 552 M C 1.502 177.824 176.300 0.038 0.000 1.091 552 M CA 0.638 55.943 55.300 0.009 0.000 1.049 552 M CB 0.635 33.193 32.600 -0.070 0.000 1.406 552 M HN 0.588 nan 8.290 nan 0.000 0.498 553 G N 0.860 109.713 108.800 0.088 0.000 2.157 553 G HA2 -0.181 3.768 3.960 -0.019 0.000 0.248 553 G HA3 -0.181 3.768 3.960 -0.019 0.000 0.248 553 G C 0.379 175.343 174.900 0.106 0.000 0.979 553 G CA -0.175 44.975 45.100 0.084 0.000 0.650 553 G HN 0.606 nan 8.290 nan 0.000 0.529 554 G N -0.408 108.479 108.800 0.145 0.000 2.559 554 G HA2 0.473 4.422 3.960 -0.019 0.000 0.235 554 G HA3 0.473 4.422 3.960 -0.019 0.000 0.235 554 G C 0.156 175.189 174.900 0.222 0.000 1.266 554 G CA 0.016 45.215 45.100 0.165 0.000 0.847 554 G HN 0.724 nan 8.290 nan 0.000 0.583 555 I N 1.275 121.909 120.570 0.107 0.000 2.460 555 I HA 0.261 4.420 4.170 -0.019 0.000 0.298 555 I C -0.049 175.971 176.117 -0.162 0.000 0.989 555 I CA -0.725 60.593 61.300 0.030 0.000 1.173 555 I CB 2.090 40.101 38.000 0.019 0.000 1.338 555 I HN 0.362 nan 8.210 nan 0.000 0.456 556 N N 4.172 122.594 118.700 -0.463 0.000 2.687 556 N HA 0.086 4.814 4.740 -0.019 0.000 0.275 556 N C 0.487 175.722 175.510 -0.458 0.000 1.789 556 N CA -0.250 52.402 53.050 -0.664 0.000 0.806 556 N CB 0.230 37.867 38.487 -1.418 0.000 1.256 556 N HN 0.739 nan 8.380 nan 0.000 0.500 557 N N 0.411 118.988 118.700 -0.205 0.000 2.103 557 N HA -0.304 4.424 4.740 -0.019 0.000 0.200 557 N C 1.277 176.746 175.510 -0.068 0.000 1.016 557 N CA 1.661 54.658 53.050 -0.088 0.000 0.890 557 N CB -0.241 38.222 38.487 -0.039 0.000 1.075 557 N HN 0.398 nan 8.380 nan 0.000 0.506 558 E N 0.436 120.597 120.200 -0.064 0.000 2.048 558 E HA -0.317 4.022 4.350 -0.019 0.000 0.202 558 E C 2.145 178.765 176.600 0.033 0.000 1.021 558 E CA 1.626 58.019 56.400 -0.013 0.000 0.825 558 E CB -0.369 29.327 29.700 -0.006 0.000 0.756 558 E HN 0.559 nan 8.360 nan 0.000 0.454 559 A N 0.455 123.283 122.820 0.013 0.000 1.948 559 A HA -0.253 4.056 4.320 -0.019 0.000 0.220 559 A C 2.503 180.165 177.584 0.131 0.000 1.177 559 A CA 1.786 53.909 52.037 0.144 0.000 0.636 559 A CB -0.942 18.002 19.000 -0.092 0.000 0.815 559 A HN 0.503 nan 8.150 nan 0.000 0.449 560 C N -1.185 118.139 119.300 0.040 0.000 2.440 560 C HA -0.037 4.412 4.460 -0.019 0.000 0.278 560 C C 2.808 177.858 174.990 0.100 0.000 1.295 560 C CA 0.887 59.952 59.018 0.079 0.000 1.738 560 C CB -1.316 26.457 27.740 0.056 0.000 1.987 560 C HN 0.597 nan 8.230 nan 0.000 0.492 561 R N 0.708 121.256 120.500 0.079 0.000 2.075 561 R HA -0.027 4.301 4.340 -0.019 0.000 0.232 561 R C 2.087 178.434 176.300 0.078 0.000 1.126 561 R CA 1.270 57.415 56.100 0.074 0.000 0.963 561 R CB -0.426 29.904 30.300 0.050 0.000 0.858 561 R HN 0.519 nan 8.270 nan 0.000 0.435 562 I N 1.040 121.662 120.570 0.087 0.000 2.264 562 I HA -0.316 3.843 4.170 -0.019 0.000 0.248 562 I C 2.164 178.351 176.117 0.116 0.000 1.111 562 I CA 1.389 62.734 61.300 0.075 0.000 1.382 562 I CB -0.143 37.895 38.000 0.064 0.000 1.060 562 I HN 0.168 nan 8.210 nan 0.000 0.418 563 L N -0.653 120.667 121.223 0.162 0.000 2.072 563 L HA -0.193 4.136 4.340 -0.019 0.000 0.205 563 L C 2.463 179.430 176.870 0.162 0.000 1.079 563 L CA 0.610 55.559 54.840 0.181 0.000 0.752 563 L CB -0.513 41.648 42.059 0.171 0.000 0.906 563 L HN 0.232 nan 8.230 nan 0.000 0.436 564 L N 0.156 121.446 121.223 0.112 0.000 1.990 564 L HA -0.280 4.049 4.340 -0.019 0.000 0.213 564 L C 2.590 179.488 176.870 0.046 0.000 1.072 564 L CA 1.925 56.809 54.840 0.073 0.000 0.755 564 L CB -0.639 41.476 42.059 0.094 0.000 0.889 564 L HN 0.241 nan 8.230 nan 0.000 0.432 565 Q N -1.593 118.240 119.800 0.054 0.000 2.135 565 Q HA -0.297 4.032 4.340 -0.019 0.000 0.204 565 Q C 2.190 178.178 176.000 -0.020 0.000 0.981 565 Q CA 2.270 58.080 55.803 0.012 0.000 0.856 565 Q CB -0.704 28.043 28.738 0.014 0.000 0.902 565 Q HN 0.701 nan 8.270 nan 0.000 0.425 566 Y N -0.280 119.982 120.300 -0.063 0.000 2.200 566 Y HA -0.140 4.406 4.550 -0.007 0.000 0.290 566 Y C 1.553 177.396 175.900 -0.095 0.000 1.137 566 Y CA 1.529 59.600 58.100 -0.048 0.000 1.163 566 Y CB -0.120 38.371 38.460 0.051 0.000 0.988 566 Y HN 0.134 nan 8.280 nan 0.000 0.518 567 L N 0.231 121.368 121.223 -0.142 0.000 2.046 567 L HA -0.230 4.099 4.340 -0.019 0.000 0.208 567 L C 2.441 179.073 176.870 -0.396 0.000 1.077 567 L CA 1.710 56.332 54.840 -0.363 0.000 0.747 567 L CB -0.524 41.221 42.059 -0.523 0.000 0.896 567 L HN 0.183 nan 8.230 nan 0.000 0.432 568 K N -0.152 120.093 120.400 -0.259 0.000 2.009 568 K HA -0.239 4.069 4.320 -0.019 0.000 0.210 568 K C 2.134 178.587 176.600 -0.246 0.000 1.049 568 K CA 1.634 57.842 56.287 -0.132 0.000 0.929 568 K CB -0.189 32.278 32.500 -0.055 0.000 0.714 568 K HN 0.354 nan 8.250 nan 0.000 0.440 569 Q N 0.164 119.697 119.800 -0.444 0.000 2.230 569 Q HA -0.165 4.164 4.340 -0.019 0.000 0.202 569 Q C 1.896 177.434 176.000 -0.770 0.000 0.963 569 Q CA 1.016 56.377 55.803 -0.736 0.000 0.866 569 Q CB 0.137 28.153 28.738 -1.203 0.000 0.931 569 Q HN 0.220 nan 8.270 nan 0.000 0.452 570 E N 0.131 119.965 120.200 -0.609 0.000 2.107 570 E HA -0.112 4.226 4.350 -0.019 0.000 0.191 570 E C 1.932 178.561 176.600 0.049 0.000 0.982 570 E CA 1.094 57.351 56.400 -0.238 0.000 0.809 570 E CB -0.139 29.276 29.700 -0.475 0.000 0.756 570 E HN 0.113 nan 8.360 nan 0.000 0.459 571 S N -0.679 115.069 115.700 0.080 0.000 2.355 571 S HA -0.094 4.365 4.470 -0.019 0.000 0.222 571 S C 1.931 176.532 174.600 0.002 0.000 1.031 571 S CA 1.208 59.450 58.200 0.070 0.000 0.993 571 S CB -0.319 62.834 63.200 -0.079 0.000 0.859 571 S HN 0.339 nan 8.310 nan 0.000 0.453 572 I N 1.182 121.726 120.570 -0.044 0.000 2.179 572 I HA -0.174 3.985 4.170 -0.019 0.000 0.242 572 I C 2.270 178.389 176.117 0.004 0.000 1.088 572 I CA 1.887 63.165 61.300 -0.036 0.000 1.357 572 I CB -0.266 37.693 38.000 -0.068 0.000 1.051 572 I HN 0.355 nan 8.210 nan 0.000 0.409 573 D N -0.097 120.316 120.400 0.022 0.000 2.194 573 D HA -0.126 4.503 4.640 -0.019 0.000 0.204 573 D C 2.103 178.464 176.300 0.102 0.000 0.964 573 D CA 1.023 55.080 54.000 0.095 0.000 0.846 573 D CB 0.283 41.214 40.800 0.217 0.000 0.962 573 D HN 0.011 nan 8.370 nan 0.000 0.490 574 K N -0.277 120.192 120.400 0.115 0.000 2.276 574 K HA 0.158 4.466 4.320 -0.019 0.000 0.198 574 K C 1.279 177.937 176.600 0.095 0.000 1.052 574 K CA 0.475 56.834 56.287 0.121 0.000 0.984 574 K CB 0.488 33.084 32.500 0.161 0.000 0.836 574 K HN 0.055 nan 8.250 nan 0.000 0.490 575 K N -0.090 120.355 120.400 0.076 0.000 2.438 575 K HA 0.239 4.548 4.320 -0.019 0.000 0.206 575 K C -0.112 176.489 176.600 0.002 0.000 1.081 575 K CA -0.124 56.181 56.287 0.030 0.000 1.053 575 K CB 1.084 33.581 32.500 -0.004 0.000 0.908 575 K HN -0.030 nan 8.250 nan 0.000 0.556 576 R N 0.920 121.425 120.500 0.008 0.000 3.951 576 R HA -0.175 4.153 4.340 -0.019 0.000 0.352 576 R C -1.134 175.157 176.300 -0.015 0.000 1.178 576 R CA 1.173 57.273 56.100 0.000 0.000 0.949 576 R CB -1.347 28.955 30.300 0.004 0.000 1.452 576 R HN 0.157 nan 8.270 nan 0.000 0.540 577 K N 0.288 120.670 120.400 -0.030 0.000 2.426 577 K HA 0.369 4.677 4.320 -0.019 0.000 0.251 577 K C -0.415 176.164 176.600 -0.036 0.000 0.941 577 K CA -0.911 55.353 56.287 -0.039 0.000 0.808 577 K CB 2.219 34.684 32.500 -0.058 0.000 1.265 577 K HN 0.046 nan 8.250 nan 0.000 0.432 578 E N 1.304 121.490 120.200 -0.023 0.000 2.392 578 E HA 0.082 4.421 4.350 -0.019 0.000 0.259 578 E C -1.066 175.557 176.600 0.037 0.000 1.108 578 E CA -0.501 55.898 56.400 -0.000 0.000 0.916 578 E CB 0.535 30.231 29.700 -0.007 0.000 0.989 578 E HN 0.348 nan 8.360 nan 0.000 0.432 579 F N 2.429 122.300 119.950 -0.132 0.000 2.396 579 F HA 0.134 4.633 4.527 -0.047 0.000 0.343 579 F C 0.036 175.765 175.800 -0.118 0.000 1.104 579 F CA -0.741 57.164 58.000 -0.159 0.000 1.161 579 F CB 1.022 39.927 39.000 -0.158 0.000 1.146 579 F HN 0.281 nan 8.300 nan 0.000 0.522 580 D N 3.479 123.448 120.400 -0.717 0.000 2.411 580 D HA 0.087 4.715 4.640 -0.019 0.000 0.225 580 D C 0.986 176.931 176.300 -0.591 0.000 1.156 580 D CA 0.091 53.807 54.000 -0.473 0.000 0.874 580 D CB 0.891 41.530 40.800 -0.269 0.000 1.034 580 D HN 0.682 nan 8.370 nan 0.000 0.502 581 T N 0.240 114.601 114.554 -0.321 0.000 3.113 581 T HA 0.023 4.362 4.350 -0.019 0.000 0.256 581 T C 0.747 175.549 174.700 0.170 0.000 1.131 581 T CA -0.262 61.754 62.100 -0.140 0.000 1.074 581 T CB -0.470 68.376 68.868 -0.038 0.000 0.944 581 T HN 0.247 nan 8.240 nan 0.000 0.516 582 N N 1.595 120.364 118.700 0.116 0.000 2.359 582 N HA 0.354 5.082 4.740 -0.019 0.000 0.261 582 N C 1.289 176.902 175.510 0.172 0.000 1.267 582 N CA 0.929 54.052 53.050 0.121 0.000 0.864 582 N CB 0.026 38.547 38.487 0.057 0.000 1.063 582 N HN 0.459 nan 8.380 nan 0.000 0.474 583 G N 1.237 110.102 108.800 0.108 0.000 2.212 583 G HA2 -0.291 3.658 3.960 -0.019 0.000 0.266 583 G HA3 -0.291 3.658 3.960 -0.019 0.000 0.266 583 G C -0.393 174.518 174.900 0.020 0.000 0.978 583 G CA -0.284 44.835 45.100 0.031 0.000 0.632 583 G HN 0.562 nan 8.290 nan 0.000 0.537 584 W N 1.121 122.441 121.300 0.034 0.000 2.272 584 W HA 0.663 5.321 4.660 -0.003 0.000 0.318 584 W C 0.720 177.297 176.519 0.096 0.000 1.255 584 W CA -0.094 57.296 57.345 0.076 0.000 1.200 584 W CB 0.779 30.289 29.460 0.084 0.000 1.170 584 W HN 0.157 nan 8.180 nan 0.000 0.549 585 Q N 2.990 122.983 119.800 0.322 0.000 2.337 585 Q HA 0.519 4.848 4.340 -0.019 0.000 0.270 585 Q C -1.085 175.147 176.000 0.387 0.000 1.043 585 Q CA -0.728 55.250 55.803 0.291 0.000 0.794 585 Q CB 1.510 30.385 28.738 0.228 0.000 1.281 585 Q HN 0.382 nan 8.270 nan 0.000 0.446 586 L N 4.991 126.420 121.223 0.343 0.000 2.313 586 L HA 0.726 5.055 4.340 -0.019 0.000 0.283 586 L C -0.663 176.423 176.870 0.360 0.000 1.013 586 L CA -0.843 54.165 54.840 0.280 0.000 0.816 586 L CB 0.432 42.605 42.059 0.189 0.000 1.236 586 L HN 0.622 nan 8.230 nan 0.000 0.419 587 F N -0.195 119.782 119.950 0.044 0.000 2.719 587 F HA 0.611 5.126 4.527 -0.021 0.000 0.309 587 F C -0.976 174.821 175.800 -0.005 0.000 1.138 587 F CA -0.848 57.157 58.000 0.008 0.000 0.943 587 F CB 1.352 40.348 39.000 -0.007 0.000 1.304 587 F HN 0.203 nan 8.300 nan 0.000 0.445 588 S N 1.802 117.590 115.700 0.147 0.000 2.508 588 S HA 0.413 4.872 4.470 -0.019 0.000 0.284 588 S C -0.670 173.993 174.600 0.104 0.000 1.192 588 S CA -0.999 57.251 58.200 0.083 0.000 1.070 588 S CB 1.119 64.400 63.200 0.135 0.000 1.004 588 S HN 0.415 nan 8.310 nan 0.000 0.493 589 K N 2.717 123.062 120.400 -0.092 0.000 2.322 589 K HA 0.237 4.546 4.320 -0.019 0.000 0.283 589 K C 0.115 176.716 176.600 0.001 0.000 1.042 589 K CA -0.093 56.149 56.287 -0.076 0.000 0.958 589 K CB 0.781 33.093 32.500 -0.312 0.000 0.984 589 K HN 0.503 nan 8.250 nan 0.000 0.473 590 K N 0.284 120.703 120.400 0.031 0.000 2.102 590 K HA 0.029 4.338 4.320 -0.019 0.000 0.244 590 K C 1.532 178.149 176.600 0.028 0.000 1.021 590 K CA -0.078 56.231 56.287 0.037 0.000 0.913 590 K CB 0.783 33.304 32.500 0.036 0.000 1.062 590 K HN 0.638 nan 8.250 nan 0.000 0.485 591 S N 0.517 116.238 115.700 0.035 0.000 2.400 591 S HA -0.219 4.240 4.470 -0.019 0.000 0.232 591 S C 1.612 176.232 174.600 0.034 0.000 1.025 591 S CA 1.393 59.614 58.200 0.036 0.000 0.993 591 S CB -0.202 63.017 63.200 0.032 0.000 0.808 591 S HN 0.711 nan 8.310 nan 0.000 0.478 592 Q N 0.993 120.810 119.800 0.028 0.000 2.432 592 Q HA 0.096 4.425 4.340 -0.019 0.000 0.205 592 Q C 1.305 177.321 176.000 0.026 0.000 0.945 592 Q CA 1.021 56.840 55.803 0.027 0.000 0.924 592 Q CB -0.419 28.331 28.738 0.021 0.000 1.016 592 Q HN 0.768 nan 8.270 nan 0.000 0.503 593 E N 1.149 121.362 120.200 0.021 0.000 2.340 593 E HA 0.197 4.535 4.350 -0.019 0.000 0.194 593 E C 0.896 177.500 176.600 0.008 0.000 0.996 593 E CA 0.363 56.773 56.400 0.015 0.000 0.869 593 E CB 0.454 30.162 29.700 0.014 0.000 0.835 593 E HN 0.503 nan 8.360 nan 0.000 0.493 594 I N -1.501 119.075 120.570 0.010 0.000 2.730 594 I HA 0.486 4.645 4.170 -0.019 0.000 0.298 594 I C -2.847 173.334 176.117 0.107 0.000 1.089 594 I CA -3.123 58.183 61.300 0.010 0.000 1.041 594 I CB 2.139 40.061 38.000 -0.128 0.000 1.235 594 I HN -0.327 nan 8.210 nan 0.000 0.423 595 P HA 0.125 nan 4.420 nan 0.000 0.271 595 P C -1.223 176.277 177.300 0.333 0.000 1.216 595 P CA 0.051 63.306 63.100 0.258 0.000 0.776 595 P CB 0.839 32.700 31.700 0.267 0.000 0.881 596 Q N 1.198 121.093 119.800 0.158 0.000 2.226 596 Q HA 0.217 4.546 4.340 -0.019 0.000 0.256 596 Q C 0.481 176.319 176.000 -0.270 0.000 0.962 596 Q CA -0.625 55.139 55.803 -0.066 0.000 0.887 596 Q CB 1.635 30.366 28.738 -0.011 0.000 1.282 596 Q HN 0.533 nan 8.270 nan 0.000 0.449 597 Q N 0.192 119.630 119.800 -0.602 0.000 2.312 597 Q HA 0.267 4.596 4.340 -0.019 0.000 0.236 597 Q C 0.024 175.956 176.000 -0.113 0.000 0.965 597 Q CA -0.314 55.191 55.803 -0.498 0.000 0.894 597 Q CB 0.971 29.381 28.738 -0.547 0.000 1.225 597 Q HN 0.489 nan 8.270 nan 0.000 0.478 598 M N 0.817 120.416 119.600 -0.001 0.000 2.838 598 M HA 0.150 4.618 4.480 -0.019 0.000 0.251 598 M C -0.386 175.915 176.300 0.002 0.000 1.393 598 M CA 0.451 55.757 55.300 0.009 0.000 1.196 598 M CB 0.045 32.665 32.600 0.034 0.000 1.276 598 M HN 0.742 nan 8.290 nan 0.000 0.541 599 N N 0.592 119.298 118.700 0.010 0.000 2.406 599 N HA 0.284 5.012 4.740 -0.019 0.000 0.251 599 N C 1.193 176.656 175.510 -0.078 0.000 1.069 599 N CA -0.056 52.974 53.050 -0.033 0.000 0.947 599 N CB 1.151 39.610 38.487 -0.047 0.000 1.111 599 N HN 0.211 nan 8.380 nan 0.000 0.497 600 G N 1.649 110.408 108.800 -0.068 0.000 2.606 600 G HA2 -0.426 3.522 3.960 -0.019 0.000 0.221 600 G HA3 -0.426 3.522 3.960 -0.019 0.000 0.221 600 G C 1.629 176.312 174.900 -0.361 0.000 1.152 600 G CA 1.586 46.653 45.100 -0.055 0.000 0.765 600 G HN 0.619 nan 8.290 nan 0.000 0.595 601 S N 0.103 115.284 115.700 -0.865 0.000 2.474 601 S HA -0.050 4.408 4.470 -0.019 0.000 0.235 601 S C 1.589 175.821 174.600 -0.612 0.000 0.997 601 S CA 1.526 58.834 58.200 -1.487 0.000 0.949 601 S CB -0.105 62.235 63.200 -1.433 0.000 0.766 601 S HN 0.308 nan 8.310 nan 0.000 0.517 602 D N 1.565 121.815 120.400 -0.249 0.000 2.363 602 D HA 0.032 4.660 4.640 -0.019 0.000 0.220 602 D C 2.112 178.506 176.300 0.158 0.000 0.994 602 D CA 0.786 54.787 54.000 0.002 0.000 0.890 602 D CB -0.338 40.584 40.800 0.203 0.000 0.906 602 D HN 0.731 nan 8.370 nan 0.000 0.530 603 C N -0.399 118.964 119.300 0.105 0.000 2.401 603 C HA -0.059 4.390 4.460 -0.019 0.000 0.276 603 C C 2.744 177.826 174.990 0.153 0.000 1.233 603 C CA 0.918 60.059 59.018 0.205 0.000 1.753 603 C CB -1.297 26.629 27.740 0.310 0.000 2.029 603 C HN 0.281 nan 8.230 nan 0.000 0.478 604 G N 0.546 109.397 108.800 0.085 0.000 2.422 604 G HA2 -0.104 3.844 3.960 -0.019 0.000 0.218 604 G HA3 -0.104 3.844 3.960 -0.019 0.000 0.218 604 G C 1.594 176.333 174.900 -0.268 0.000 1.146 604 G CA 1.213 46.179 45.100 -0.224 0.000 0.769 604 G HN 0.469 nan 8.290 nan 0.000 0.547 605 M N -0.136 119.341 119.600 -0.204 0.000 2.117 605 M HA 0.089 4.558 4.480 -0.019 0.000 0.262 605 M C 2.334 178.379 176.300 -0.424 0.000 1.065 605 M CA 0.863 55.964 55.300 -0.331 0.000 1.114 605 M CB -1.184 31.247 32.600 -0.280 0.000 1.361 605 M HN 0.246 nan 8.290 nan 0.000 0.408 606 F N 0.610 120.346 119.950 -0.355 0.000 2.102 606 F HA -0.156 4.359 4.527 -0.020 0.000 0.298 606 F C 2.621 177.964 175.800 -0.761 0.000 1.105 606 F CA 1.580 59.231 58.000 -0.581 0.000 1.239 606 F CB -1.067 37.646 39.000 -0.479 0.000 0.991 606 F HN 0.182 nan 8.300 nan 0.000 0.474 607 A N -0.662 122.028 122.820 -0.217 0.000 1.903 607 A HA -0.279 4.029 4.320 -0.019 0.000 0.219 607 A C 2.346 179.843 177.584 -0.145 0.000 1.191 607 A CA 2.150 54.129 52.037 -0.096 0.000 0.638 607 A CB -1.586 17.378 19.000 -0.059 0.000 0.823 607 A HN 0.518 nan 8.150 nan 0.000 0.451 608 C N -0.788 118.350 119.300 -0.270 0.000 2.432 608 C HA -0.045 4.403 4.460 -0.019 0.000 0.277 608 C C 2.747 177.606 174.990 -0.218 0.000 1.249 608 C CA 1.301 60.162 59.018 -0.262 0.000 1.725 608 C CB -0.741 26.618 27.740 -0.635 0.000 2.028 608 C HN 0.520 nan 8.230 nan 0.000 0.477 609 K N -0.061 120.074 120.400 -0.442 0.000 2.116 609 K HA -0.003 4.305 4.320 -0.019 0.000 0.203 609 K C 1.693 178.304 176.600 0.019 0.000 1.052 609 K CA 1.177 57.170 56.287 -0.489 0.000 0.952 609 K CB -0.809 30.914 32.500 -1.296 0.000 0.729 609 K HN 0.514 nan 8.250 nan 0.000 0.446 610 Y N 1.515 121.875 120.300 0.101 0.000 2.069 610 Y HA -0.230 4.309 4.550 -0.019 0.000 0.278 610 Y C 2.498 178.329 175.900 -0.115 0.000 1.175 610 Y CA 0.992 59.106 58.100 0.023 0.000 1.134 610 Y CB -1.290 37.100 38.460 -0.118 0.000 0.965 610 Y HN 0.075 nan 8.280 nan 0.000 0.498 611 A N -0.296 122.551 122.820 0.045 0.000 1.969 611 A HA -0.200 4.109 4.320 -0.019 0.000 0.218 611 A C 2.067 179.649 177.584 -0.003 0.000 1.169 611 A CA 1.750 53.772 52.037 -0.025 0.000 0.635 611 A CB -0.826 18.161 19.000 -0.021 0.000 0.810 611 A HN 0.451 nan 8.150 nan 0.000 0.445 612 D N -0.149 120.275 120.400 0.041 0.000 2.087 612 D HA -0.167 4.461 4.640 -0.019 0.000 0.192 612 D C 1.934 178.255 176.300 0.035 0.000 0.993 612 D CA 1.943 55.962 54.000 0.031 0.000 0.828 612 D CB -0.664 40.162 40.800 0.044 0.000 0.968 612 D HN 0.394 nan 8.370 nan 0.000 0.448 613 C N 0.074 119.424 119.300 0.084 0.000 2.413 613 C HA -0.073 4.376 4.460 -0.019 0.000 0.276 613 C C 2.965 177.982 174.990 0.045 0.000 1.236 613 C CA 0.371 59.446 59.018 0.095 0.000 1.735 613 C CB -1.179 26.661 27.740 0.166 0.000 2.031 613 C HN 0.425 nan 8.230 nan 0.000 0.474 614 I N 1.539 122.116 120.570 0.012 0.000 2.226 614 I HA -0.187 3.972 4.170 -0.019 0.000 0.245 614 I C 2.681 178.797 176.117 -0.002 0.000 1.100 614 I CA 2.118 63.409 61.300 -0.014 0.000 1.374 614 I CB -0.576 37.369 38.000 -0.091 0.000 1.057 614 I HN 0.503 nan 8.210 nan 0.000 0.413 615 T N -2.269 112.277 114.554 -0.014 0.000 3.035 615 T HA -0.105 4.233 4.350 -0.019 0.000 0.268 615 T C 1.672 176.370 174.700 -0.004 0.000 1.109 615 T CA 0.818 62.908 62.100 -0.015 0.000 1.119 615 T CB -0.169 68.670 68.868 -0.047 0.000 0.900 615 T HN 0.216 nan 8.240 nan 0.000 0.503 616 K N 0.473 120.876 120.400 0.006 0.000 2.374 616 K HA 0.101 4.410 4.320 -0.019 0.000 0.196 616 K C -0.099 176.513 176.600 0.021 0.000 1.023 616 K CA 0.139 56.434 56.287 0.013 0.000 1.103 616 K CB 0.336 32.847 32.500 0.020 0.000 0.848 616 K HN 0.108 nan 8.250 nan 0.000 0.528 617 D N 1.381 121.796 120.400 0.025 0.000 2.772 617 D HA -0.192 4.437 4.640 -0.019 0.000 0.233 617 D C -0.654 175.665 176.300 0.032 0.000 1.143 617 D CA 0.929 54.948 54.000 0.031 0.000 0.700 617 D CB -0.399 40.419 40.800 0.029 0.000 1.076 617 D HN 0.129 nan 8.370 nan 0.000 0.430 618 R N 0.278 120.800 120.500 0.037 0.000 2.668 618 R HA 0.501 4.829 4.340 -0.019 0.000 0.279 618 R C -2.061 174.268 176.300 0.049 0.000 0.976 618 R CA -1.526 54.598 56.100 0.040 0.000 0.978 618 R CB 0.608 30.936 30.300 0.047 0.000 1.133 618 R HN 0.003 nan 8.270 nan 0.000 0.484 619 P HA 0.203 nan 4.420 nan 0.000 0.275 619 P C -0.065 177.267 177.300 0.052 0.000 1.228 619 P CA -0.187 62.938 63.100 0.042 0.000 0.786 619 P CB 0.574 32.291 31.700 0.028 0.000 0.927 620 I N 2.696 123.286 120.570 0.033 0.000 2.471 620 I HA 0.017 4.176 4.170 -0.019 0.000 0.294 620 I C 0.986 177.042 176.117 -0.103 0.000 1.123 620 I CA 0.596 61.888 61.300 -0.013 0.000 1.336 620 I CB -0.781 37.182 38.000 -0.061 0.000 1.430 620 I HN 0.318 nan 8.210 nan 0.000 0.533 621 N N 6.071 124.770 118.700 -0.001 0.000 2.433 621 N HA 0.235 4.964 4.740 -0.019 0.000 0.270 621 N C -0.697 174.947 175.510 0.222 0.000 1.354 621 N CA -0.400 52.686 53.050 0.061 0.000 0.889 621 N CB 0.408 38.935 38.487 0.068 0.000 1.285 621 N HN 0.443 nan 8.380 nan 0.000 0.503 622 F N -1.780 118.373 119.950 0.340 0.000 2.631 622 F HA 0.842 5.357 4.527 -0.019 0.000 0.350 622 F C 0.508 176.614 175.800 0.509 0.000 1.080 622 F CA -0.904 57.390 58.000 0.491 0.000 1.026 622 F CB 0.526 39.875 39.000 0.581 0.000 1.347 622 F HN -0.128 nan 8.300 nan 0.000 0.501 623 T N -2.939 112.150 114.554 0.891 0.000 2.716 623 T HA 0.260 4.599 4.350 -0.019 0.000 0.286 623 T C 0.494 175.437 174.700 0.404 0.000 1.052 623 T CA -0.306 62.083 62.100 0.481 0.000 1.024 623 T CB 1.412 70.407 68.868 0.212 0.000 1.349 623 T HN 0.768 nan 8.240 nan 0.000 0.525 624 Q N 0.279 120.302 119.800 0.372 0.000 2.152 624 Q HA -0.157 4.172 4.340 -0.019 0.000 0.206 624 Q C 2.139 178.163 176.000 0.041 0.000 0.985 624 Q CA 2.123 58.124 55.803 0.330 0.000 0.863 624 Q CB -0.729 28.191 28.738 0.304 0.000 0.904 624 Q HN 0.745 nan 8.270 nan 0.000 0.422 625 Q N -1.169 118.555 119.800 -0.127 0.000 2.364 625 Q HA -0.159 4.170 4.340 -0.019 0.000 0.209 625 Q C 1.204 176.965 176.000 -0.399 0.000 0.977 625 Q CA 1.092 56.734 55.803 -0.269 0.000 0.885 625 Q CB -0.041 28.518 28.738 -0.299 0.000 0.941 625 Q HN 0.682 nan 8.270 nan 0.000 0.464 626 H N -0.978 117.950 119.070 -0.236 0.000 2.539 626 H HA 0.103 4.648 4.556 -0.019 0.000 0.267 626 H C 1.719 176.663 175.328 -0.641 0.000 0.982 626 H CA 0.287 55.962 56.048 -0.621 0.000 1.146 626 H CB 0.329 29.459 29.762 -1.053 0.000 1.382 626 H HN 0.231 nan 8.280 nan 0.000 0.577 627 M N 0.630 120.092 119.600 -0.230 0.000 2.099 627 M HA -0.022 4.447 4.480 -0.019 0.000 0.262 627 M C -0.540 175.692 176.300 -0.113 0.000 1.067 627 M CA 0.795 56.013 55.300 -0.136 0.000 1.124 627 M CB -1.715 30.839 32.600 -0.076 0.000 1.353 627 M HN 0.125 nan 8.290 nan 0.000 0.410 628 P HA -0.215 nan 4.420 nan 0.000 0.215 628 P C 1.645 178.906 177.300 -0.064 0.000 1.157 628 P CA 1.374 64.435 63.100 -0.064 0.000 0.874 628 P CB -0.465 31.208 31.700 -0.046 0.000 0.790 629 Y N -0.759 119.394 120.300 -0.246 0.000 2.165 629 Y HA -0.234 4.304 4.550 -0.019 0.000 0.286 629 Y C 1.959 177.735 175.900 -0.207 0.000 1.155 629 Y CA 1.541 59.475 58.100 -0.277 0.000 1.164 629 Y CB -1.039 37.155 38.460 -0.443 0.000 0.978 629 Y HN -0.192 nan 8.280 nan 0.000 0.513 630 F N 0.659 120.400 119.950 -0.349 0.000 2.234 630 F HA -0.083 4.433 4.527 -0.018 0.000 0.299 630 F C 2.419 177.989 175.800 -0.384 0.000 1.087 630 F CA 1.359 59.073 58.000 -0.477 0.000 1.340 630 F CB -0.814 37.925 39.000 -0.434 0.000 1.031 630 F HN 0.024 nan 8.300 nan 0.000 0.500 631 R N 0.295 120.743 120.500 -0.087 0.000 2.062 631 R HA -0.113 4.216 4.340 -0.019 0.000 0.231 631 R C 2.202 178.483 176.300 -0.031 0.000 1.136 631 R CA 1.322 57.382 56.100 -0.067 0.000 0.948 631 R CB -0.326 29.952 30.300 -0.037 0.000 0.845 631 R HN 0.182 nan 8.270 nan 0.000 0.430 632 K N 0.260 120.633 120.400 -0.045 0.000 2.032 632 K HA -0.207 4.102 4.320 -0.019 0.000 0.209 632 K C 2.231 178.793 176.600 -0.064 0.000 1.048 632 K CA 1.427 57.706 56.287 -0.014 0.000 0.927 632 K CB -0.189 32.297 32.500 -0.023 0.000 0.712 632 K HN 0.092 nan 8.250 nan 0.000 0.441 633 R N 0.962 121.334 120.500 -0.215 0.000 2.091 633 R HA -0.098 4.231 4.340 -0.019 0.000 0.238 633 R C 2.341 178.656 176.300 0.026 0.000 1.136 633 R CA 1.493 57.491 56.100 -0.170 0.000 0.959 633 R CB -0.118 29.930 30.300 -0.420 0.000 0.856 633 R HN 0.192 nan 8.270 nan 0.000 0.437 634 M N 0.096 119.673 119.600 -0.038 0.000 2.175 634 M HA -0.130 4.338 4.480 -0.019 0.000 0.264 634 M C 1.821 178.145 176.300 0.040 0.000 1.063 634 M CA 1.283 56.581 55.300 -0.002 0.000 1.119 634 M CB 0.193 32.695 32.600 -0.163 0.000 1.377 634 M HN 0.086 nan 8.290 nan 0.000 0.415 635 V N -0.257 119.658 119.914 0.003 0.000 2.252 635 V HA -0.339 3.769 4.120 -0.019 0.000 0.249 635 V C 1.882 177.973 176.094 -0.004 0.000 1.056 635 V CA 2.527 64.791 62.300 -0.060 0.000 1.022 635 V CB -1.016 30.694 31.823 -0.188 0.000 0.641 635 V HN 0.791 nan 8.190 nan 0.000 0.445 636 W N 0.844 122.105 121.300 -0.066 0.000 2.358 636 W HA -0.163 4.485 4.660 -0.019 0.000 0.303 636 W C 2.494 179.096 176.519 0.140 0.000 1.208 636 W CA 2.021 59.385 57.345 0.031 0.000 1.274 636 W CB -0.072 29.373 29.460 -0.026 0.000 1.138 636 W HN 0.270 nan 8.180 nan 0.000 0.515 637 E N 0.007 120.431 120.200 0.373 0.000 2.077 637 E HA -0.248 4.091 4.350 -0.019 0.000 0.193 637 E C 2.124 178.800 176.600 0.127 0.000 0.989 637 E CA 1.836 58.418 56.400 0.303 0.000 0.800 637 E CB -0.477 29.426 29.700 0.339 0.000 0.746 637 E HN 0.347 nan 8.360 nan 0.000 0.452 638 I N 0.941 121.573 120.570 0.102 0.000 2.315 638 I HA -0.266 3.893 4.170 -0.019 0.000 0.248 638 I C 2.245 178.295 176.117 -0.112 0.000 1.117 638 I CA 0.893 62.233 61.300 0.066 0.000 1.404 638 I CB -0.138 37.830 38.000 -0.054 0.000 1.071 638 I HN 0.138 nan 8.210 nan 0.000 0.419 639 L N -0.345 120.734 121.223 -0.240 0.000 2.131 639 L HA -0.225 4.104 4.340 -0.019 0.000 0.210 639 L C 1.990 178.519 176.870 -0.568 0.000 1.092 639 L CA 1.468 56.052 54.840 -0.425 0.000 0.759 639 L CB -0.604 41.133 42.059 -0.537 0.000 0.903 639 L HN 0.363 nan 8.230 nan 0.000 0.435 640 H N -1.853 116.946 119.070 -0.452 0.000 2.740 640 H HA 0.183 4.728 4.556 -0.019 0.000 0.265 640 H C 0.603 175.817 175.328 -0.190 0.000 0.978 640 H CA -0.254 55.541 56.048 -0.422 0.000 1.198 640 H CB 0.449 29.734 29.762 -0.794 0.000 1.467 640 H HN -0.006 nan 8.280 nan 0.000 0.511 641 R N 0.281 120.792 120.500 0.019 0.000 3.525 641 R HA -0.185 4.143 4.340 -0.019 0.000 0.276 641 R C -0.977 175.381 176.300 0.096 0.000 1.116 641 R CA 0.349 56.516 56.100 0.111 0.000 0.745 641 R CB -0.967 29.363 30.300 0.049 0.000 1.185 641 R HN 0.052 nan 8.270 nan 0.000 0.454 642 K N 0.905 121.371 120.400 0.111 0.000 2.502 642 K HA 0.392 4.700 4.320 -0.019 0.000 0.254 642 K C -0.728 176.002 176.600 0.217 0.000 0.947 642 K CA -0.610 55.767 56.287 0.151 0.000 0.834 642 K CB 1.086 33.695 32.500 0.183 0.000 1.112 642 K HN 0.159 nan 8.250 nan 0.000 0.427 643 L N 5.571 126.882 121.223 0.148 0.000 2.331 643 L HA 0.370 4.699 4.340 -0.019 0.000 0.278 643 L C 0.241 177.201 176.870 0.150 0.000 1.106 643 L CA -0.569 54.356 54.840 0.142 0.000 0.824 643 L CB 0.502 42.588 42.059 0.045 0.000 1.142 643 L HN 0.467 nan 8.230 nan 0.000 0.443 644 L N 0.000 121.318 121.223 0.158 0.000 2.949 644 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 644 L CA 0.000 54.901 54.840 0.102 0.000 0.813 644 L CB 0.000 42.084 42.059 0.042 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502