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_B 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 0.000 176.464 176.600 -0.227 0.000 1.382 419 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 419 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 420 F N 1.590 121.488 119.950 -0.087 0.000 2.418 420 F HA 0.273 4.801 4.527 0.001 0.000 0.341 420 F C -1.479 174.324 175.800 0.006 0.000 1.120 420 F CA -1.333 56.653 58.000 -0.024 0.000 1.232 420 F CB -0.137 38.788 39.000 -0.124 0.000 1.175 420 F HN 0.066 nan 8.300 nan 0.000 0.569 421 P HA -0.020 nan 4.420 nan 0.000 0.265 421 P C -0.493 176.906 177.300 0.165 0.000 1.193 421 P CA -0.167 63.029 63.100 0.160 0.000 0.765 421 P CB 0.414 32.191 31.700 0.128 0.000 0.823 422 E N 2.793 123.024 120.200 0.052 0.000 2.354 422 E HA 0.151 4.501 4.350 0.001 0.000 0.269 422 E C -0.582 176.004 176.600 -0.023 0.000 1.036 422 E CA -0.428 55.990 56.400 0.030 0.000 0.876 422 E CB 0.422 30.112 29.700 -0.015 0.000 1.009 422 E HN 0.365 nan 8.360 nan 0.000 0.416 423 I N 4.718 125.291 120.570 0.005 0.000 2.297 423 I HA 0.073 4.243 4.170 0.001 0.000 0.291 423 I C 0.627 176.690 176.117 -0.090 0.000 1.033 423 I CA -0.463 60.766 61.300 -0.117 0.000 1.253 423 I CB 1.080 39.048 38.000 -0.054 0.000 1.396 423 I HN 0.538 nan 8.210 nan 0.000 0.476 424 T N 0.962 115.439 114.554 -0.129 0.000 2.828 424 T HA 0.113 4.464 4.350 0.001 0.000 0.290 424 T C 1.115 175.798 174.700 -0.028 0.000 1.019 424 T CA -0.586 61.475 62.100 -0.065 0.000 1.031 424 T CB 1.472 70.302 68.868 -0.063 0.000 1.001 424 T HN 0.620 nan 8.240 nan 0.000 0.531 425 E N 0.499 120.696 120.200 -0.005 0.000 2.108 425 E HA -0.295 4.055 4.350 0.001 0.000 0.203 425 E C 1.884 178.504 176.600 0.033 0.000 1.022 425 E CA 2.070 58.480 56.400 0.016 0.000 0.823 425 E CB -0.084 29.624 29.700 0.014 0.000 0.744 425 E HN 0.767 nan 8.360 nan 0.000 0.456 426 E N -0.262 119.957 120.200 0.031 0.000 2.110 426 E HA -0.168 4.183 4.350 0.001 0.000 0.193 426 E C 2.017 178.683 176.600 0.110 0.000 0.988 426 E CA 1.406 57.843 56.400 0.062 0.000 0.804 426 E CB -0.079 29.654 29.700 0.054 0.000 0.745 426 E HN 0.352 nan 8.360 nan 0.000 0.458 427 M N 0.067 119.711 119.600 0.073 0.000 2.236 427 M HA -0.064 4.416 4.480 0.001 0.000 0.266 427 M C 1.873 178.287 176.300 0.190 0.000 1.070 427 M CA 0.908 56.293 55.300 0.140 0.000 1.137 427 M CB 0.005 32.420 32.600 -0.309 0.000 1.378 427 M HN -0.065 nan 8.290 nan 0.000 0.426 428 E N 1.032 121.288 120.200 0.092 0.000 2.130 428 E HA -0.244 4.106 4.350 0.001 0.000 0.196 428 E C 1.897 178.578 176.600 0.134 0.000 0.998 428 E CA 1.435 57.899 56.400 0.107 0.000 0.806 428 E CB -0.290 29.449 29.700 0.065 0.000 0.738 428 E HN 0.475 nan 8.360 nan 0.000 0.459 429 K N 1.080 121.553 120.400 0.121 0.000 2.155 429 K HA -0.115 4.205 4.320 0.001 0.000 0.203 429 K C 1.829 178.508 176.600 0.132 0.000 1.052 429 K CA 1.087 57.441 56.287 0.112 0.000 0.948 429 K CB 0.154 32.706 32.500 0.086 0.000 0.728 429 K HN 0.039 nan 8.250 nan 0.000 0.448 430 E N 0.541 120.855 120.200 0.190 0.000 2.118 430 E HA -0.214 4.136 4.350 0.001 0.000 0.195 430 E C 2.041 178.718 176.600 0.129 0.000 0.992 430 E CA 1.401 57.908 56.400 0.177 0.000 0.804 430 E CB -0.216 29.656 29.700 0.287 0.000 0.741 430 E HN 0.460 nan 8.360 nan 0.000 0.458 431 I N 1.121 121.807 120.570 0.194 0.000 2.333 431 I HA -0.189 3.982 4.170 0.001 0.000 0.246 431 I C 2.400 178.639 176.117 0.204 0.000 1.106 431 I CA 0.824 62.228 61.300 0.173 0.000 1.411 431 I CB -0.175 37.983 38.000 0.265 0.000 1.082 431 I HN -0.041 nan 8.210 nan 0.000 0.420 432 K N 0.864 121.391 120.400 0.212 0.000 2.044 432 K HA -0.266 4.054 4.320 0.001 0.000 0.210 432 K C 1.872 178.569 176.600 0.162 0.000 1.049 432 K CA 2.230 58.645 56.287 0.213 0.000 0.927 432 K CB -0.446 32.132 32.500 0.130 0.000 0.713 432 K HN 0.256 nan 8.250 nan 0.000 0.443 433 N N 0.401 119.153 118.700 0.087 0.000 2.205 433 N HA -0.151 4.590 4.740 0.001 0.000 0.186 433 N C 1.512 177.016 175.510 -0.010 0.000 1.015 433 N CA 0.637 53.709 53.050 0.036 0.000 0.862 433 N CB 0.151 38.648 38.487 0.017 0.000 0.986 433 N HN -0.050 nan 8.380 nan 0.000 0.429 434 V N -0.660 119.206 119.914 -0.080 0.000 3.406 434 V HA 0.077 4.198 4.120 0.001 0.000 0.263 434 V C 0.348 176.293 176.094 -0.249 0.000 1.172 434 V CA 0.755 62.932 62.300 -0.205 0.000 1.140 434 V CB -0.533 31.093 31.823 -0.328 0.000 0.784 434 V HN 0.277 nan 8.190 nan 0.000 0.467 435 F N 0.588 120.532 119.950 -0.011 0.000 2.732 435 F HA 0.341 4.868 4.527 -0.000 0.000 0.303 435 F C 1.442 177.234 175.800 -0.014 0.000 1.110 435 F CA -0.364 57.629 58.000 -0.012 0.000 1.355 435 F CB -0.284 38.714 39.000 -0.003 0.000 1.081 435 F HN 0.002 nan 8.300 nan 0.000 0.565 436 R N 1.886 122.457 120.500 0.117 0.000 2.811 436 R HA -0.018 4.322 4.340 0.001 0.000 0.265 436 R C 0.737 177.062 176.300 0.043 0.000 1.026 436 R CA 0.091 56.228 56.100 0.062 0.000 1.142 436 R CB 0.116 30.431 30.300 0.026 0.000 1.027 436 R HN 0.306 nan 8.270 nan 0.000 0.465 437 N N 0.013 118.731 118.700 0.030 0.000 2.445 437 N HA 0.417 5.158 4.740 0.001 0.000 0.264 437 N C 0.062 175.574 175.510 0.004 0.000 1.227 437 N CA -0.092 52.968 53.050 0.017 0.000 0.963 437 N CB 1.582 40.077 38.487 0.014 0.000 1.188 437 N HN 0.656 nan 8.380 nan 0.000 0.491 438 G N 0.351 109.150 108.800 -0.002 0.000 2.357 438 G HA2 -0.131 3.829 3.960 0.001 0.000 0.289 438 G HA3 -0.131 3.829 3.960 0.001 0.000 0.289 438 G C -1.132 173.761 174.900 -0.013 0.000 1.302 438 G CA -0.969 44.126 45.100 -0.008 0.000 0.936 438 G HN 0.690 nan 8.290 nan 0.000 0.513 439 N N 0.962 119.652 118.700 -0.017 0.000 1.994 439 N HA -0.098 4.642 4.740 0.001 0.000 0.282 439 N C 1.628 177.125 175.510 -0.023 0.000 1.372 439 N CA 0.386 53.424 53.050 -0.019 0.000 0.983 439 N CB 0.500 38.972 38.487 -0.023 0.000 1.390 439 N HN 0.527 nan 8.380 nan 0.000 0.481 440 Q N 1.187 120.978 119.800 -0.015 0.000 2.364 440 Q HA -0.118 4.222 4.340 0.001 0.000 0.209 440 Q C 0.101 176.089 176.000 -0.020 0.000 0.977 440 Q CA 1.104 56.898 55.803 -0.014 0.000 0.885 440 Q CB 0.287 29.023 28.738 -0.002 0.000 0.941 440 Q HN 0.618 nan 8.270 nan 0.000 0.464 441 D N -0.133 120.255 120.400 -0.020 0.000 2.379 441 D HA -0.018 4.623 4.640 0.001 0.000 0.208 441 D C 0.244 176.524 176.300 -0.033 0.000 1.065 441 D CA -0.045 53.941 54.000 -0.022 0.000 0.848 441 D CB 0.111 40.903 40.800 -0.013 0.000 0.949 441 D HN 0.294 nan 8.370 nan 0.000 0.509 442 E N 1.679 121.855 120.200 -0.040 0.000 2.694 442 E HA -0.007 4.344 4.350 0.001 0.000 0.250 442 E C -0.440 176.119 176.600 -0.068 0.000 0.963 442 E CA -0.043 56.326 56.400 -0.052 0.000 0.949 442 E CB 0.619 30.285 29.700 -0.056 0.000 0.911 442 E HN -0.218 nan 8.360 nan 0.000 0.500 443 V N 7.599 127.473 119.914 -0.067 0.000 2.427 443 V HA -0.006 4.114 4.120 0.001 0.000 0.268 443 V C 1.200 177.230 176.094 -0.107 0.000 1.046 443 V CA 0.075 62.328 62.300 -0.079 0.000 0.970 443 V CB 0.793 32.581 31.823 -0.059 0.000 1.001 443 V HN 0.754 nan 8.190 nan 0.000 0.476 444 L N 2.925 124.062 121.223 -0.143 0.000 2.298 444 L HA 0.252 4.592 4.340 0.001 0.000 0.209 444 L C 0.757 177.503 176.870 -0.205 0.000 1.084 444 L CA 0.682 55.412 54.840 -0.183 0.000 0.816 444 L CB 0.261 42.189 42.059 -0.218 0.000 0.967 444 L HN 0.614 nan 8.230 nan 0.000 0.460 445 S N -0.603 114.973 115.700 -0.207 0.000 2.543 445 S HA 0.418 4.888 4.470 0.001 0.000 0.271 445 S C -1.043 173.515 174.600 -0.071 0.000 1.148 445 S CA -0.626 57.462 58.200 -0.186 0.000 0.914 445 S CB 2.740 65.716 63.200 -0.373 0.000 1.096 445 S HN 0.092 nan 8.310 nan 0.000 0.471 446 E N 0.974 121.185 120.200 0.018 0.000 2.274 446 E HA 0.702 5.052 4.350 0.001 0.000 0.269 446 E C -1.313 175.286 176.600 -0.003 0.000 0.891 446 E CA -0.450 55.978 56.400 0.048 0.000 0.784 446 E CB 1.651 31.339 29.700 -0.020 0.000 1.225 446 E HN 0.798 nan 8.360 nan 0.000 0.412 447 A N 2.596 125.407 122.820 -0.016 0.000 2.590 447 A HA 0.462 4.783 4.320 0.001 0.000 0.294 447 A C -0.700 176.658 177.584 -0.377 0.000 1.046 447 A CA -0.681 51.065 52.037 -0.485 0.000 0.684 447 A CB 0.138 18.523 19.000 -1.025 0.000 1.279 447 A HN 0.783 nan 8.150 nan 0.000 0.415 448 F N 0.544 120.412 119.950 -0.136 0.000 3.034 448 F HA -0.271 4.256 4.527 0.000 0.000 0.286 448 F C 1.557 177.308 175.800 -0.081 0.000 0.804 448 F CA 0.829 58.734 58.000 -0.158 0.000 1.161 448 F CB -1.125 37.696 39.000 -0.299 0.000 1.317 448 F HN 0.840 nan 8.300 nan 0.000 0.453 449 R N -2.682 117.854 120.500 0.061 0.000 3.922 449 R HA -0.165 4.175 4.340 0.001 0.000 0.447 449 R C -0.071 176.281 176.300 0.086 0.000 1.035 449 R CA 1.248 57.378 56.100 0.051 0.000 1.289 449 R CB -2.206 28.115 30.300 0.035 0.000 1.906 449 R HN 0.582 nan 8.270 nan 0.000 0.540 450 L N -0.060 121.256 121.223 0.154 0.000 2.387 450 L HA 0.563 4.903 4.340 0.001 0.000 0.266 450 L C 0.792 177.787 176.870 0.208 0.000 1.059 450 L CA -0.393 54.578 54.840 0.218 0.000 0.801 450 L CB 1.660 43.939 42.059 0.366 0.000 1.223 450 L HN -0.117 nan 8.230 nan 0.000 0.456 451 T N 2.071 116.723 114.554 0.162 0.000 2.879 451 T HA 0.523 4.873 4.350 0.001 0.000 0.290 451 T C -0.795 173.918 174.700 0.023 0.000 0.993 451 T CA -0.418 61.730 62.100 0.079 0.000 0.975 451 T CB 0.629 69.519 68.868 0.036 0.000 0.981 451 T HN 0.157 nan 8.240 nan 0.000 0.439 452 I N 5.582 126.094 120.570 -0.097 0.000 2.330 452 I HA 0.309 4.479 4.170 0.001 0.000 0.289 452 I C 1.260 177.282 176.117 -0.159 0.000 1.001 452 I CA -0.478 60.703 61.300 -0.198 0.000 1.193 452 I CB 0.994 38.708 38.000 -0.478 0.000 1.345 452 I HN 0.723 nan 8.210 nan 0.000 0.461 453 T N 2.834 117.325 114.554 -0.105 0.000 2.897 453 T HA 0.370 4.721 4.350 0.001 0.000 0.278 453 T C 1.241 175.877 174.700 -0.107 0.000 0.981 453 T CA -0.627 61.418 62.100 -0.091 0.000 0.973 453 T CB 1.701 70.540 68.868 -0.049 0.000 1.092 453 T HN 0.614 nan 8.240 nan 0.000 0.543 454 R N 0.195 120.638 120.500 -0.095 0.000 2.127 454 R HA -0.106 4.235 4.340 0.001 0.000 0.238 454 R C 2.295 178.557 176.300 -0.064 0.000 1.134 454 R CA 1.685 57.725 56.100 -0.100 0.000 0.975 454 R CB -0.259 29.995 30.300 -0.076 0.000 0.865 454 R HN 0.776 nan 8.270 nan 0.000 0.447 455 K N -0.014 120.366 120.400 -0.035 0.000 2.103 455 K HA -0.111 4.210 4.320 0.001 0.000 0.204 455 K C 1.262 177.866 176.600 0.007 0.000 1.052 455 K CA 1.700 57.986 56.287 -0.001 0.000 0.945 455 K CB 0.140 32.646 32.500 0.011 0.000 0.722 455 K HN 0.169 nan 8.250 nan 0.000 0.443 456 D N 0.943 121.333 120.400 -0.018 0.000 2.117 456 D HA -0.151 4.490 4.640 0.001 0.000 0.198 456 D C 1.901 178.183 176.300 -0.029 0.000 0.982 456 D CA 0.856 54.848 54.000 -0.013 0.000 0.828 456 D CB -0.018 40.759 40.800 -0.039 0.000 0.967 456 D HN 0.185 nan 8.370 nan 0.000 0.464 457 I N 1.003 121.520 120.570 -0.088 0.000 2.286 457 I HA -0.232 3.938 4.170 0.001 0.000 0.248 457 I C 2.322 178.418 176.117 -0.034 0.000 1.115 457 I CA 1.030 62.245 61.300 -0.142 0.000 1.392 457 I CB -0.730 37.104 38.000 -0.277 0.000 1.065 457 I HN 0.013 nan 8.210 nan 0.000 0.418 458 Q N 0.790 120.615 119.800 0.043 0.000 2.364 458 Q HA -0.154 4.187 4.340 0.001 0.000 0.207 458 Q C 1.983 178.115 176.000 0.220 0.000 0.970 458 Q CA 1.768 57.705 55.803 0.223 0.000 0.888 458 Q CB -0.398 28.438 28.738 0.163 0.000 0.951 458 Q HN 0.614 nan 8.270 nan 0.000 0.469 459 T N -2.721 111.920 114.554 0.144 0.000 3.098 459 T HA -0.045 4.305 4.350 0.001 0.000 0.266 459 T C 1.412 176.199 174.700 0.145 0.000 1.145 459 T CA 0.652 62.843 62.100 0.151 0.000 1.092 459 T CB -0.120 68.829 68.868 0.135 0.000 0.908 459 T HN 0.326 nan 8.240 nan 0.000 0.526 460 L N 0.140 121.464 121.223 0.167 0.000 2.529 460 L HA 0.301 4.642 4.340 0.001 0.000 0.223 460 L C 1.418 178.411 176.870 0.206 0.000 1.113 460 L CA -0.303 54.631 54.840 0.156 0.000 0.861 460 L CB -0.268 41.876 42.059 0.142 0.000 1.012 460 L HN 0.228 nan 8.230 nan 0.000 0.461 461 N N -0.736 118.117 118.700 0.255 0.000 2.317 461 N HA -0.007 4.733 4.740 0.001 0.000 0.245 461 N C 0.631 176.164 175.510 0.040 0.000 1.294 461 N CA 0.153 53.175 53.050 -0.045 0.000 0.924 461 N CB 0.288 38.658 38.487 -0.196 0.000 1.186 461 N HN 0.077 nan 8.380 nan 0.000 0.495 462 H N -0.680 118.282 119.070 -0.180 0.000 1.452 462 H HA -0.285 4.271 4.556 0.000 0.000 0.090 462 H C -0.136 175.157 175.328 -0.058 0.000 2.537 462 H CA 2.244 58.233 56.048 -0.100 0.000 1.901 462 H CB -1.043 28.694 29.762 -0.043 0.000 2.257 462 H HN 0.425 nan 8.280 nan 0.000 0.961 463 L N 0.612 121.829 121.223 -0.009 0.000 2.959 463 L HA 0.504 4.844 4.340 0.001 0.000 0.236 463 L C -0.116 176.830 176.870 0.128 0.000 1.296 463 L CA -0.462 54.353 54.840 -0.041 0.000 1.047 463 L CB 0.225 42.206 42.059 -0.130 0.000 1.395 463 L HN 0.211 nan 8.230 nan 0.000 0.492 464 N N 0.291 119.102 118.700 0.185 0.000 2.509 464 N HA 0.272 5.012 4.740 0.001 0.000 0.287 464 N C -0.738 174.945 175.510 0.289 0.000 1.121 464 N CA -0.284 52.947 53.050 0.302 0.000 0.977 464 N CB 1.218 39.855 38.487 0.250 0.000 1.167 464 N HN 0.382 nan 8.380 nan 0.000 0.476 465 W N 1.622 122.993 121.300 0.118 0.000 2.266 465 W HA 0.158 4.820 4.660 0.003 0.000 0.317 465 W C -0.101 176.492 176.519 0.123 0.000 1.310 465 W CA -0.483 56.948 57.345 0.143 0.000 1.207 465 W CB 0.658 30.228 29.460 0.184 0.000 1.199 465 W HN 0.183 nan 8.180 nan 0.000 0.544 466 L N 4.484 125.851 121.223 0.241 0.000 2.490 466 L HA -0.122 4.219 4.340 0.001 0.000 0.274 466 L C 0.797 177.782 176.870 0.191 0.000 1.201 466 L CA 0.500 55.406 54.840 0.110 0.000 0.869 466 L CB -0.397 41.605 42.059 -0.094 0.000 1.123 466 L HN 0.400 nan 8.230 nan 0.000 0.484 467 N N 0.811 119.591 118.700 0.133 0.000 2.447 467 N HA 0.112 4.852 4.740 0.001 0.000 0.271 467 N C 0.333 175.886 175.510 0.072 0.000 1.226 467 N CA -0.535 52.616 53.050 0.168 0.000 0.980 467 N CB 0.335 38.913 38.487 0.152 0.000 1.206 467 N HN 0.439 nan 8.380 nan 0.000 0.558 468 D N -0.417 120.053 120.400 0.116 0.000 2.149 468 D HA -0.130 4.510 4.640 0.001 0.000 0.198 468 D C 1.315 177.617 176.300 0.003 0.000 0.990 468 D CA 1.226 55.233 54.000 0.011 0.000 0.839 468 D CB 0.076 40.869 40.800 -0.012 0.000 0.948 468 D HN 0.547 nan 8.370 nan 0.000 0.460 469 E N 0.224 120.472 120.200 0.080 0.000 2.077 469 E HA -0.140 4.210 4.350 0.001 0.000 0.193 469 E C 2.268 178.922 176.600 0.090 0.000 0.989 469 E CA 0.474 56.940 56.400 0.109 0.000 0.800 469 E CB -0.142 29.621 29.700 0.105 0.000 0.746 469 E HN 0.323 nan 8.360 nan 0.000 0.452 470 I N 0.962 121.544 120.570 0.019 0.000 2.179 470 I HA -0.239 3.931 4.170 0.001 0.000 0.242 470 I C 2.551 178.667 176.117 -0.002 0.000 1.088 470 I CA 1.024 62.321 61.300 -0.005 0.000 1.357 470 I CB -0.983 36.977 38.000 -0.066 0.000 1.051 470 I HN 0.063 nan 8.210 nan 0.000 0.409 471 I N 0.891 121.376 120.570 -0.141 0.000 2.179 471 I HA -0.297 3.873 4.170 0.001 0.000 0.242 471 I C 2.278 178.331 176.117 -0.106 0.000 1.088 471 I CA 1.165 62.320 61.300 -0.241 0.000 1.357 471 I CB -0.495 37.132 38.000 -0.622 0.000 1.051 471 I HN 0.248 nan 8.210 nan 0.000 0.409 472 N N 0.585 119.246 118.700 -0.066 0.000 2.104 472 N HA -0.226 4.515 4.740 0.001 0.000 0.190 472 N C 1.875 177.365 175.510 -0.034 0.000 1.024 472 N CA 1.506 54.537 53.050 -0.032 0.000 0.853 472 N CB -0.553 37.961 38.487 0.045 0.000 1.008 472 N HN 0.269 nan 8.380 nan 0.000 0.424 473 F N 0.681 120.607 119.950 -0.040 0.000 2.102 473 F HA -0.241 4.286 4.527 0.001 0.000 0.298 473 F C 2.441 178.196 175.800 -0.075 0.000 1.105 473 F CA 1.226 59.228 58.000 0.003 0.000 1.239 473 F CB -0.383 38.670 39.000 0.088 0.000 0.991 473 F HN -0.003 nan 8.300 nan 0.000 0.474 474 Y N 0.251 120.578 120.300 0.046 0.000 2.114 474 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 474 Y C 2.372 178.139 175.900 -0.221 0.000 1.143 474 Y CA 1.910 59.969 58.100 -0.067 0.000 1.135 474 Y CB -0.481 37.913 38.460 -0.110 0.000 0.980 474 Y HN -0.024 nan 8.280 nan 0.000 0.499 475 M N 0.365 119.839 119.600 -0.211 0.000 2.106 475 M HA -0.291 4.189 4.480 0.001 0.000 0.259 475 M C 1.777 177.779 176.300 -0.496 0.000 1.068 475 M CA 1.521 56.627 55.300 -0.324 0.000 1.100 475 M CB -1.362 31.109 32.600 -0.215 0.000 1.351 475 M HN 0.401 nan 8.290 nan 0.000 0.404 476 N N -0.010 118.294 118.700 -0.660 0.000 2.244 476 N HA -0.056 4.684 4.740 0.001 0.000 0.183 476 N C 1.736 176.553 175.510 -1.155 0.000 1.016 476 N CA 1.081 53.495 53.050 -1.059 0.000 0.866 476 N CB -0.133 37.364 38.487 -1.650 0.000 0.980 476 N HN 0.449 nan 8.380 nan 0.000 0.430 477 M N 0.452 119.511 119.600 -0.902 0.000 2.159 477 M HA -0.096 4.385 4.480 0.001 0.000 0.263 477 M C 2.013 178.058 176.300 -0.426 0.000 1.063 477 M CA 1.122 56.121 55.300 -0.501 0.000 1.110 477 M CB -0.219 32.199 32.600 -0.304 0.000 1.374 477 M HN 0.090 nan 8.290 nan 0.000 0.411 478 L N -0.545 120.361 121.223 -0.528 0.000 2.027 478 L HA -0.222 4.119 4.340 0.001 0.000 0.206 478 L C 2.606 179.308 176.870 -0.281 0.000 1.074 478 L CA 1.188 55.791 54.840 -0.394 0.000 0.745 478 L CB -0.574 41.241 42.059 -0.407 0.000 0.898 478 L HN 0.362 nan 8.230 nan 0.000 0.433 479 M N -0.527 118.878 119.600 -0.326 0.000 2.082 479 M HA -0.287 4.193 4.480 0.001 0.000 0.258 479 M C 2.321 178.515 176.300 -0.177 0.000 1.069 479 M CA 1.913 57.063 55.300 -0.251 0.000 1.102 479 M CB -0.436 31.973 32.600 -0.319 0.000 1.336 479 M HN 0.268 nan 8.290 nan 0.000 0.404 480 E N 0.076 120.157 120.200 -0.197 0.000 2.072 480 E HA -0.228 4.123 4.350 0.001 0.000 0.191 480 E C 2.088 178.655 176.600 -0.055 0.000 0.985 480 E CA 1.055 57.412 56.400 -0.073 0.000 0.801 480 E CB 0.008 29.727 29.700 0.032 0.000 0.750 480 E HN 0.368 nan 8.360 nan 0.000 0.452 481 R N 1.113 121.560 120.500 -0.087 0.000 2.073 481 R HA -0.094 4.246 4.340 0.001 0.000 0.234 481 R C 1.239 177.511 176.300 -0.048 0.000 1.134 481 R CA 1.180 57.243 56.100 -0.061 0.000 0.952 481 R CB -0.359 29.891 30.300 -0.082 0.000 0.850 481 R HN 0.107 nan 8.270 nan 0.000 0.433 482 S N -0.002 115.660 115.700 -0.063 0.000 2.569 482 S HA -0.016 4.454 4.470 0.001 0.000 0.274 482 S C 0.538 175.122 174.600 -0.026 0.000 1.353 482 S CA 0.539 58.716 58.200 -0.038 0.000 1.023 482 S CB 1.349 64.524 63.200 -0.041 0.000 0.876 482 S HN 0.629 nan 8.310 nan 0.000 0.540 483 K N -0.033 120.361 120.400 -0.010 0.000 3.178 483 K HA -0.238 4.083 4.320 0.001 0.000 0.341 483 K C -0.045 176.554 176.600 -0.001 0.000 0.691 483 K CA 1.187 57.471 56.287 -0.004 0.000 1.493 483 K CB -2.350 30.145 32.500 -0.008 0.000 1.134 483 K HN 0.983 nan 8.250 nan 0.000 0.499 484 E N 2.524 122.722 120.200 -0.002 0.000 2.383 484 E HA 0.167 4.517 4.350 0.001 0.000 0.264 484 E C -0.545 176.058 176.600 0.005 0.000 1.050 484 E CA -0.615 55.786 56.400 0.002 0.000 0.896 484 E CB 0.929 30.631 29.700 0.004 0.000 0.982 484 E HN 0.167 nan 8.360 nan 0.000 0.424 485 K N 0.917 121.321 120.400 0.007 0.000 2.295 485 K HA 0.250 4.570 4.320 0.001 0.000 0.270 485 K C 0.808 177.414 176.600 0.009 0.000 1.011 485 K CA 1.405 57.697 56.287 0.008 0.000 0.953 485 K CB 0.721 33.226 32.500 0.008 0.000 0.956 485 K HN 0.801 nan 8.250 nan 0.000 0.477 486 G N 2.131 110.938 108.800 0.011 0.000 2.383 486 G HA2 -0.262 3.699 3.960 0.001 0.000 0.229 486 G HA3 -0.262 3.699 3.960 0.001 0.000 0.229 486 G C -0.063 174.844 174.900 0.013 0.000 1.089 486 G CA 0.077 45.184 45.100 0.012 0.000 0.640 486 G HN 0.456 nan 8.290 nan 0.000 0.510 487 L N 3.199 124.429 121.223 0.011 0.000 2.439 487 L HA 0.349 4.690 4.340 0.001 0.000 0.269 487 L C -1.320 175.560 176.870 0.017 0.000 1.179 487 L CA -1.575 53.271 54.840 0.010 0.000 0.828 487 L CB 0.338 42.397 42.059 0.001 0.000 1.106 487 L HN 0.121 nan 8.230 nan 0.000 0.467 488 P HA 0.047 nan 4.420 nan 0.000 0.271 488 P C -0.634 176.685 177.300 0.032 0.000 1.216 488 P CA -0.383 62.739 63.100 0.037 0.000 0.776 488 P CB 0.736 32.465 31.700 0.048 0.000 0.881 489 S N 1.505 117.231 115.700 0.043 0.000 2.565 489 S HA 0.425 4.895 4.470 0.001 0.000 0.276 489 S C 0.042 174.671 174.600 0.048 0.000 1.326 489 S CA -0.599 57.621 58.200 0.034 0.000 1.045 489 S CB 0.557 63.778 63.200 0.036 0.000 0.918 489 S HN 0.282 nan 8.310 nan 0.000 0.505 490 V N 2.715 122.641 119.914 0.020 0.000 2.638 490 V HA 0.403 4.523 4.120 0.001 0.000 0.306 490 V C -0.874 175.222 176.094 0.004 0.000 1.052 490 V CA -0.746 61.561 62.300 0.011 0.000 0.885 490 V CB 1.660 33.454 31.823 -0.048 0.000 0.999 490 V HN 1.065 nan 8.190 nan 0.000 0.424 491 H N 3.167 122.180 119.070 -0.095 0.000 2.481 491 H HA 0.792 5.349 4.556 0.001 0.000 0.333 491 H C -0.153 175.034 175.328 -0.235 0.000 1.066 491 H CA 0.088 56.015 56.048 -0.203 0.000 1.209 491 H CB 1.617 31.209 29.762 -0.284 0.000 1.445 491 H HN 0.906 nan 8.280 nan 0.000 0.488 492 A N 5.382 127.739 122.820 -0.771 0.000 2.292 492 A HA 0.429 4.749 4.320 0.001 0.000 0.319 492 A C -1.025 176.072 177.584 -0.812 0.000 1.206 492 A CA -0.577 51.124 52.037 -0.560 0.000 0.835 492 A CB 0.034 18.813 19.000 -0.370 0.000 1.164 492 A HN 0.654 nan 8.150 nan 0.000 0.505 493 F N 2.519 122.263 119.950 -0.343 0.000 2.399 493 F HA 0.164 4.691 4.527 0.000 0.000 0.342 493 F C 1.407 177.191 175.800 -0.027 0.000 1.106 493 F CA 0.042 57.909 58.000 -0.221 0.000 1.196 493 F CB 0.861 39.628 39.000 -0.389 0.000 1.163 493 F HN 0.737 nan 8.300 nan 0.000 0.547 494 N N 1.339 120.243 118.700 0.340 0.000 2.395 494 N HA -0.118 4.622 4.740 0.001 0.000 0.246 494 N C 1.238 177.016 175.510 0.447 0.000 1.246 494 N CA 0.788 54.058 53.050 0.366 0.000 0.879 494 N CB 1.157 39.919 38.487 0.458 0.000 1.098 494 N HN 0.852 nan 8.380 nan 0.000 0.444 495 T N 1.249 115.950 114.554 0.245 0.000 2.778 495 T HA -0.163 4.187 4.350 0.001 0.000 0.269 495 T C 1.560 176.401 174.700 0.235 0.000 1.050 495 T CA 1.318 63.526 62.100 0.180 0.000 1.137 495 T CB -0.604 68.260 68.868 -0.006 0.000 0.860 495 T HN 0.526 nan 8.240 nan 0.000 0.468 496 F N 0.316 120.564 119.950 0.497 0.000 2.748 496 F HA 0.296 4.823 4.527 -0.000 0.000 0.299 496 F C 1.806 177.882 175.800 0.460 0.000 1.154 496 F CA -0.957 57.331 58.000 0.480 0.000 1.446 496 F CB -0.901 38.389 39.000 0.484 0.000 1.112 496 F HN 0.130 nan 8.300 nan 0.000 0.584 497 F N 0.617 120.878 119.950 0.518 0.000 2.051 497 F HA -0.234 4.293 4.527 0.000 0.000 0.296 497 F C 2.350 178.066 175.800 -0.141 0.000 1.122 497 F CA 1.446 59.476 58.000 0.050 0.000 1.201 497 F CB -0.882 38.212 39.000 0.158 0.000 0.978 497 F HN 0.015 nan 8.300 nan 0.000 0.472 498 F N 1.236 121.067 119.950 -0.199 0.000 2.134 498 F HA -0.174 4.353 4.527 0.000 0.000 0.299 498 F C 2.342 177.983 175.800 -0.265 0.000 1.097 498 F CA 2.311 60.098 58.000 -0.355 0.000 1.264 498 F CB -0.933 38.051 39.000 -0.027 0.000 1.001 498 F HN -0.008 nan 8.300 nan 0.000 0.479 499 T N -0.133 114.423 114.554 0.003 0.000 2.746 499 T HA -0.217 4.133 4.350 0.001 0.000 0.267 499 T C 1.858 176.437 174.700 -0.201 0.000 1.039 499 T CA 1.666 63.735 62.100 -0.051 0.000 1.142 499 T CB -0.267 68.673 68.868 0.120 0.000 0.866 499 T HN 0.010 nan 8.240 nan 0.000 0.444 500 K N 0.908 121.179 120.400 -0.214 0.000 2.155 500 K HA 0.106 4.426 4.320 0.001 0.000 0.203 500 K C 1.971 178.308 176.600 -0.439 0.000 1.052 500 K CA 0.537 56.670 56.287 -0.256 0.000 0.948 500 K CB -0.685 31.678 32.500 -0.228 0.000 0.728 500 K HN 0.230 nan 8.250 nan 0.000 0.448 501 L N 0.666 121.470 121.223 -0.699 0.000 2.027 501 L HA -0.092 4.248 4.340 0.001 0.000 0.206 501 L C 2.039 178.585 176.870 -0.540 0.000 1.074 501 L CA 1.848 56.262 54.840 -0.710 0.000 0.745 501 L CB -0.596 40.839 42.059 -1.039 0.000 0.898 501 L HN 0.011 nan 8.230 nan 0.000 0.433 502 K N -0.292 119.707 120.400 -0.668 0.000 1.978 502 K HA -0.170 4.150 4.320 0.001 0.000 0.214 502 K C 2.161 178.587 176.600 -0.290 0.000 1.049 502 K CA 2.358 58.338 56.287 -0.512 0.000 0.939 502 K CB -0.817 31.335 32.500 -0.581 0.000 0.721 502 K HN 0.656 nan 8.250 nan 0.000 0.441 503 T N -1.331 113.079 114.554 -0.240 0.000 2.746 503 T HA -0.045 4.306 4.350 0.001 0.000 0.267 503 T C 1.879 176.503 174.700 -0.127 0.000 1.039 503 T CA 1.489 63.502 62.100 -0.144 0.000 1.142 503 T CB -0.153 68.655 68.868 -0.100 0.000 0.866 503 T HN 0.214 nan 8.240 nan 0.000 0.444 504 A N 0.637 123.364 122.820 -0.154 0.000 2.343 504 A HA 0.688 5.008 4.320 0.001 0.000 0.223 504 A C 1.300 178.812 177.584 -0.121 0.000 1.214 504 A CA 0.442 52.407 52.037 -0.118 0.000 0.900 504 A CB -0.297 18.643 19.000 -0.099 0.000 0.942 504 A HN 1.445 nan 8.150 nan 0.000 0.507 505 G N -1.714 106.992 108.800 -0.156 0.000 2.756 505 G HA2 -0.245 3.716 3.960 0.001 0.000 0.678 505 G HA3 -0.245 3.716 3.960 0.001 0.000 0.678 505 G C 0.249 175.099 174.900 -0.083 0.000 1.349 505 G CA 0.077 45.119 45.100 -0.098 0.000 0.847 505 G HN 0.941 nan 8.290 nan 0.000 0.548 506 Y N 0.677 120.919 120.300 -0.096 0.000 2.151 506 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 506 Y C 3.044 178.923 175.900 -0.036 0.000 1.166 506 Y CA 2.992 61.067 58.100 -0.041 0.000 1.163 506 Y CB -0.065 38.395 38.460 -0.001 0.000 0.974 506 Y HN 0.528 nan 8.280 nan 0.000 0.511 507 Q N -0.005 119.722 119.800 -0.121 0.000 2.181 507 Q HA -0.162 4.178 4.340 0.001 0.000 0.205 507 Q C 2.401 178.281 176.000 -0.200 0.000 0.980 507 Q CA 1.485 57.189 55.803 -0.165 0.000 0.862 507 Q CB -0.860 27.857 28.738 -0.034 0.000 0.905 507 Q HN 0.632 nan 8.270 nan 0.000 0.429 508 A N 0.452 123.155 122.820 -0.195 0.000 2.208 508 A HA 0.046 4.366 4.320 0.001 0.000 0.209 508 A C 1.867 179.277 177.584 -0.290 0.000 1.161 508 A CA 1.022 52.963 52.037 -0.160 0.000 0.782 508 A CB 0.059 18.977 19.000 -0.138 0.000 0.816 508 A HN 0.249 nan 8.150 nan 0.000 0.477 509 V N -2.951 116.677 119.914 -0.477 0.000 3.432 509 V HA 0.111 4.231 4.120 0.001 0.000 0.298 509 V C 1.702 177.601 176.094 -0.324 0.000 1.464 509 V CA 0.700 62.550 62.300 -0.749 0.000 1.046 509 V CB -0.450 30.859 31.823 -0.857 0.000 0.887 509 V HN 0.559 nan 8.190 nan 0.000 0.441 510 K N 2.550 122.692 120.400 -0.430 0.000 2.113 510 K HA -0.259 4.061 4.320 0.001 0.000 0.208 510 K C 2.155 178.774 176.600 0.032 0.000 1.047 510 K CA 2.346 58.382 56.287 -0.420 0.000 0.928 510 K CB -0.445 31.711 32.500 -0.573 0.000 0.716 510 K HN 0.552 nan 8.250 nan 0.000 0.446 511 R N -0.131 120.456 120.500 0.146 0.000 2.153 511 R HA -0.055 4.285 4.340 0.001 0.000 0.218 511 R C 1.140 177.672 176.300 0.387 0.000 1.072 511 R CA 0.803 57.052 56.100 0.248 0.000 0.990 511 R CB -0.193 30.247 30.300 0.233 0.000 0.889 511 R HN 0.286 nan 8.270 nan 0.000 0.452 512 W N 1.114 122.500 121.300 0.144 0.000 2.632 512 W HA 0.002 4.662 4.660 -0.000 0.000 0.248 512 W C 1.102 177.726 176.519 0.175 0.000 1.259 512 W CA 1.365 58.823 57.345 0.189 0.000 1.288 512 W CB -0.397 29.246 29.460 0.305 0.000 1.136 512 W HN 0.214 nan 8.180 nan 0.000 0.640 513 T N -2.511 112.266 114.554 0.371 0.000 3.200 513 T HA 0.167 4.517 4.350 0.001 0.000 0.284 513 T C 0.532 175.316 174.700 0.139 0.000 1.009 513 T CA -0.700 61.530 62.100 0.218 0.000 0.907 513 T CB -0.264 68.743 68.868 0.231 0.000 1.120 513 T HN 0.122 nan 8.240 nan 0.000 0.534 514 K N 1.660 122.146 120.400 0.142 0.000 2.469 514 K HA 0.172 4.492 4.320 0.001 0.000 0.274 514 K C 0.246 176.886 176.600 0.066 0.000 0.983 514 K CA -0.414 55.931 56.287 0.096 0.000 0.974 514 K CB 0.358 32.912 32.500 0.089 0.000 0.913 514 K HN -0.179 nan 8.250 nan 0.000 0.493 515 K N -1.350 119.078 120.400 0.046 0.000 3.495 515 K HA -0.153 4.167 4.320 0.001 0.000 0.315 515 K C -0.698 175.904 176.600 0.003 0.000 1.301 515 K CA 1.216 57.519 56.287 0.026 0.000 0.985 515 K CB -2.197 30.317 32.500 0.025 0.000 1.244 515 K HN 0.503 nan 8.250 nan 0.000 0.433 516 V N 1.711 121.617 119.914 -0.014 0.000 2.483 516 V HA 0.205 4.325 4.120 0.001 0.000 0.297 516 V C -0.329 175.717 176.094 -0.080 0.000 1.027 516 V CA -1.078 61.165 62.300 -0.096 0.000 0.855 516 V CB 2.008 33.675 31.823 -0.261 0.000 0.995 516 V HN 0.050 nan 8.190 nan 0.000 0.424 517 D N 3.918 124.281 120.400 -0.061 0.000 2.441 517 D HA 0.146 4.787 4.640 0.001 0.000 0.221 517 D C 0.751 176.992 176.300 -0.099 0.000 1.156 517 D CA 0.069 54.068 54.000 -0.001 0.000 0.896 517 D CB 1.703 42.532 40.800 0.049 0.000 1.028 517 D HN 0.239 nan 8.370 nan 0.000 0.509 518 V N 4.087 123.870 119.914 -0.218 0.000 2.720 518 V HA -0.158 3.962 4.120 0.001 0.000 0.256 518 V C 1.309 177.164 176.094 -0.398 0.000 1.082 518 V CA 1.443 63.522 62.300 -0.367 0.000 1.101 518 V CB -0.581 31.010 31.823 -0.386 0.000 0.693 518 V HN 0.509 nan 8.190 nan 0.000 0.479 519 F N 0.089 119.947 119.950 -0.153 0.000 2.789 519 F HA 0.066 4.593 4.527 0.001 0.000 0.300 519 F C 2.278 177.844 175.800 -0.389 0.000 1.132 519 F CA 0.773 58.516 58.000 -0.428 0.000 1.404 519 F CB -0.289 38.570 39.000 -0.235 0.000 1.114 519 F HN 0.285 nan 8.300 nan 0.000 0.584 520 S N -0.321 115.342 115.700 -0.062 0.000 2.605 520 S HA 0.229 4.699 4.470 0.001 0.000 0.217 520 S C 0.315 174.894 174.600 -0.035 0.000 0.958 520 S CA 0.006 58.184 58.200 -0.037 0.000 0.919 520 S CB -1.106 62.092 63.200 -0.003 0.000 0.780 520 S HN 0.055 nan 8.310 nan 0.000 0.507 521 V N -2.139 117.749 119.914 -0.044 0.000 3.019 521 V HA 0.567 4.688 4.120 0.001 0.000 0.317 521 V C 0.347 176.542 176.094 0.169 0.000 1.094 521 V CA -0.812 61.522 62.300 0.056 0.000 1.000 521 V CB 1.466 33.339 31.823 0.082 0.000 1.060 521 V HN 0.004 nan 8.190 nan 0.000 0.443 522 D N 0.963 121.485 120.400 0.204 0.000 2.137 522 D HA 0.192 4.832 4.640 0.001 0.000 0.202 522 D C 0.486 177.023 176.300 0.395 0.000 0.970 522 D CA 1.834 56.008 54.000 0.290 0.000 0.837 522 D CB 0.356 41.257 40.800 0.168 0.000 0.981 522 D HN 0.564 nan 8.370 nan 0.000 0.475 523 I N 1.030 121.763 120.570 0.272 0.000 2.545 523 I HA 0.248 4.419 4.170 0.001 0.000 0.292 523 I C -0.752 175.479 176.117 0.190 0.000 1.040 523 I CA -0.643 60.777 61.300 0.199 0.000 1.068 523 I CB 2.655 40.720 38.000 0.108 0.000 1.251 523 I HN -0.302 nan 8.210 nan 0.000 0.424 524 L N 6.551 127.879 121.223 0.175 0.000 2.313 524 L HA 0.569 4.909 4.340 0.001 0.000 0.283 524 L C -0.792 176.174 176.870 0.159 0.000 1.013 524 L CA -0.649 54.304 54.840 0.189 0.000 0.816 524 L CB 1.415 43.645 42.059 0.286 0.000 1.236 524 L HN 0.373 nan 8.230 nan 0.000 0.419 525 L N 4.360 125.647 121.223 0.106 0.000 2.282 525 L HA 0.515 4.855 4.340 0.001 0.000 0.288 525 L C -0.489 176.496 176.870 0.192 0.000 1.033 525 L CA -0.724 54.172 54.840 0.094 0.000 0.807 525 L CB 1.897 43.950 42.059 -0.009 0.000 1.209 525 L HN 0.314 nan 8.230 nan 0.000 0.423 526 V N 4.367 124.401 119.914 0.199 0.000 2.305 526 V HA 0.288 4.409 4.120 0.001 0.000 0.275 526 V C -2.296 173.900 176.094 0.171 0.000 1.020 526 V CA -1.734 60.710 62.300 0.240 0.000 0.811 526 V CB 1.285 33.247 31.823 0.232 0.000 1.031 526 V HN 0.576 nan 8.190 nan 0.000 0.439 527 P HA 0.324 nan 4.420 nan 0.000 0.271 527 P C -0.501 176.973 177.300 0.290 0.000 1.220 527 P CA 0.222 63.447 63.100 0.208 0.000 0.768 527 P CB 0.651 32.449 31.700 0.164 0.000 0.848 528 I N 2.974 123.689 120.570 0.242 0.000 2.389 528 I HA 0.267 4.437 4.170 0.001 0.000 0.288 528 I C 0.270 176.475 176.117 0.147 0.000 0.999 528 I CA -0.512 60.841 61.300 0.087 0.000 1.129 528 I CB 1.199 39.057 38.000 -0.236 0.000 1.288 528 I HN 0.378 nan 8.210 nan 0.000 0.444 529 H N 7.458 126.467 119.070 -0.102 0.000 2.541 529 H HA 0.524 5.080 4.556 0.001 0.000 0.316 529 H C -1.196 173.994 175.328 -0.229 0.000 1.043 529 H CA -0.793 54.929 56.048 -0.543 0.000 1.232 529 H CB 1.071 30.371 29.762 -0.771 0.000 1.406 529 H HN 0.447 nan 8.280 nan 0.000 0.469 530 L N 6.039 127.186 121.223 -0.126 0.000 2.337 530 L HA 0.294 4.635 4.340 0.001 0.000 0.269 530 L C 1.116 177.915 176.870 -0.117 0.000 1.018 530 L CA -0.171 54.639 54.840 -0.051 0.000 0.876 530 L CB 1.240 43.356 42.059 0.095 0.000 1.236 530 L HN 1.054 nan 8.230 nan 0.000 0.436 531 G N 2.120 110.781 108.800 -0.231 0.000 2.629 531 G HA2 -0.369 3.592 3.960 0.001 0.000 0.313 531 G HA3 -0.369 3.592 3.960 0.001 0.000 0.313 531 G C 0.866 175.561 174.900 -0.341 0.000 1.217 531 G CA 0.719 45.677 45.100 -0.236 0.000 0.994 531 G HN 0.771 nan 8.290 nan 0.000 0.549 532 V N -1.131 118.709 119.914 -0.123 0.000 3.306 532 V HA 0.389 4.510 4.120 0.001 0.000 0.264 532 V C 1.189 177.405 176.094 0.203 0.000 1.149 532 V CA 2.051 64.347 62.300 -0.006 0.000 1.143 532 V CB -0.516 31.304 31.823 -0.005 0.000 0.767 532 V HN 0.998 nan 8.190 nan 0.000 0.476 533 H N -0.689 118.386 119.070 0.008 0.000 2.483 533 H HA 0.563 5.119 4.556 0.000 0.000 0.338 533 H C -1.404 173.902 175.328 -0.036 0.000 1.152 533 H CA -1.554 54.553 56.048 0.097 0.000 1.264 533 H CB 1.090 30.915 29.762 0.105 0.000 1.510 533 H HN 0.420 nan 8.280 nan 0.000 0.530 534 W N 3.127 124.165 121.300 -0.435 0.000 2.632 534 W HA 0.559 5.219 4.660 0.000 0.000 0.328 534 W C -0.725 175.499 176.519 -0.491 0.000 1.044 534 W CA -0.288 56.868 57.345 -0.314 0.000 1.225 534 W CB 1.479 30.828 29.460 -0.184 0.000 1.396 534 W HN 0.498 nan 8.180 nan 0.000 0.499 535 C N 2.038 121.373 119.300 0.059 0.000 3.259 535 C HA 0.797 5.257 4.460 0.001 0.000 0.328 535 C C -1.107 173.894 174.990 0.019 0.000 1.425 535 C CA -0.770 58.220 59.018 -0.045 0.000 1.465 535 C CB 1.586 29.220 27.740 -0.176 0.000 1.890 535 C HN 0.534 nan 8.230 nan 0.000 0.450 536 L N 1.317 122.488 121.223 -0.088 0.000 2.493 536 L HA 0.817 5.157 4.340 0.001 0.000 0.265 536 L C -0.590 176.292 176.870 0.020 0.000 0.954 536 L CA -0.005 54.847 54.840 0.021 0.000 0.844 536 L CB 1.487 43.606 42.059 0.100 0.000 1.302 536 L HN 0.933 nan 8.230 nan 0.000 0.405 537 A N 4.004 126.879 122.820 0.091 0.000 2.355 537 A HA 0.908 5.229 4.320 0.001 0.000 0.324 537 A C -1.501 176.203 177.584 0.200 0.000 1.117 537 A CA -0.587 51.566 52.037 0.193 0.000 0.785 537 A CB 1.888 21.003 19.000 0.191 0.000 1.254 537 A HN 0.560 nan 8.150 nan 0.000 0.453 538 V N 2.165 122.227 119.914 0.247 0.000 2.525 538 V HA 0.378 4.498 4.120 0.001 0.000 0.299 538 V C -0.557 175.648 176.094 0.186 0.000 1.034 538 V CA -0.534 61.887 62.300 0.201 0.000 0.863 538 V CB 1.692 33.640 31.823 0.208 0.000 0.999 538 V HN 0.667 nan 8.190 nan 0.000 0.423 539 V N 3.820 123.814 119.914 0.134 0.000 2.383 539 V HA 0.396 4.516 4.120 0.001 0.000 0.275 539 V C -0.153 175.942 176.094 0.001 0.000 1.036 539 V CA -0.323 62.011 62.300 0.058 0.000 0.889 539 V CB 1.530 33.308 31.823 -0.074 0.000 0.985 539 V HN 0.869 nan 8.190 nan 0.000 0.459 540 D N 3.725 124.145 120.400 0.033 0.000 2.414 540 D HA 0.313 4.953 4.640 0.001 0.000 0.232 540 D C 0.408 176.720 176.300 0.019 0.000 1.070 540 D CA -0.399 53.630 54.000 0.049 0.000 0.839 540 D CB 1.295 42.132 40.800 0.063 0.000 1.079 540 D HN 0.339 nan 8.370 nan 0.000 0.521 541 F N 2.429 122.529 119.950 0.249 0.000 2.259 541 F HA 0.027 4.554 4.527 0.000 0.000 0.298 541 F C 2.413 178.265 175.800 0.085 0.000 1.088 541 F CA 0.574 58.757 58.000 0.304 0.000 1.358 541 F CB 0.071 39.305 39.000 0.389 0.000 1.040 541 F HN 0.265 nan 8.300 nan 0.000 0.505 542 R N 0.421 121.055 120.500 0.223 0.000 2.066 542 R HA -0.104 4.236 4.340 0.001 0.000 0.232 542 R C 1.970 178.264 176.300 -0.010 0.000 1.131 542 R CA 1.308 57.468 56.100 0.102 0.000 0.955 542 R CB -0.364 29.989 30.300 0.090 0.000 0.851 542 R HN 0.157 nan 8.270 nan 0.000 0.432 543 K N 0.728 121.103 120.400 -0.043 0.000 2.439 543 K HA -0.035 4.285 4.320 0.001 0.000 0.197 543 K C -0.088 176.350 176.600 -0.270 0.000 1.041 543 K CA 0.507 56.733 56.287 -0.101 0.000 0.970 543 K CB 0.167 32.640 32.500 -0.046 0.000 0.773 543 K HN 0.052 nan 8.250 nan 0.000 0.479 544 K N 0.763 120.857 120.400 -0.511 0.000 3.096 544 K HA -0.239 4.081 4.320 0.001 0.000 0.266 544 K C -0.882 174.955 176.600 -1.273 0.000 1.043 544 K CA 0.826 56.290 56.287 -1.372 0.000 0.758 544 K CB -2.055 29.825 32.500 -1.034 0.000 1.260 544 K HN 0.577 nan 8.250 nan 0.000 0.481 545 N N -0.753 117.623 118.700 -0.540 0.000 2.934 545 N HA 0.706 5.446 4.740 0.001 0.000 0.253 545 N C -1.279 174.421 175.510 0.317 0.000 1.466 545 N CA -1.178 51.932 53.050 0.099 0.000 0.858 545 N CB 1.394 39.983 38.487 0.171 0.000 1.459 545 N HN 0.035 nan 8.380 nan 0.000 0.532 546 I N 0.375 121.158 120.570 0.355 0.000 2.439 546 I HA 0.407 4.577 4.170 0.001 0.000 0.285 546 I C -0.905 175.381 176.117 0.283 0.000 1.021 546 I CA -0.452 61.024 61.300 0.294 0.000 1.091 546 I CB 2.093 40.249 38.000 0.261 0.000 1.242 546 I HN 0.560 nan 8.210 nan 0.000 0.439 547 T N 4.368 119.082 114.554 0.267 0.000 2.863 547 T HA 0.404 4.754 4.350 0.001 0.000 0.285 547 T C -1.205 173.624 174.700 0.215 0.000 1.009 547 T CA -0.617 61.612 62.100 0.216 0.000 0.989 547 T CB 1.612 70.551 68.868 0.118 0.000 1.004 547 T HN 0.309 nan 8.240 nan 0.000 0.455 548 Y N 2.385 122.645 120.300 -0.066 0.000 2.335 548 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 548 Y C -1.570 174.194 175.900 -0.227 0.000 0.977 548 Y CA -1.182 56.900 58.100 -0.031 0.000 1.114 548 Y CB 0.848 39.305 38.460 -0.005 0.000 1.182 548 Y HN 0.644 nan 8.280 nan 0.000 0.463 549 Y N 4.568 124.636 120.300 -0.388 0.000 2.328 549 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 549 Y C -0.703 174.982 175.900 -0.358 0.000 0.960 549 Y CA -0.976 56.913 58.100 -0.352 0.000 1.134 549 Y CB 1.569 39.785 38.460 -0.407 0.000 1.166 549 Y HN 0.552 nan 8.280 nan 0.000 0.464 550 D N 0.882 121.265 120.400 -0.028 0.000 2.788 550 D HA 0.166 4.807 4.640 0.001 0.000 0.247 550 D C 0.255 176.692 176.300 0.229 0.000 1.236 550 D CA -0.568 53.498 54.000 0.110 0.000 0.898 550 D CB 1.599 42.504 40.800 0.175 0.000 1.401 550 D HN 0.420 nan 8.370 nan 0.000 0.549 551 S N 2.692 118.559 115.700 0.277 0.000 2.607 551 S HA 0.003 4.473 4.470 0.001 0.000 0.224 551 S C 1.280 175.848 174.600 -0.054 0.000 0.969 551 S CA 0.104 58.344 58.200 0.066 0.000 0.927 551 S CB -0.280 62.683 63.200 -0.395 0.000 0.772 551 S HN 0.608 nan 8.310 nan 0.000 0.533 552 M N 0.515 120.163 119.600 0.080 0.000 2.333 552 M HA 0.352 4.832 4.480 0.001 0.000 0.257 552 M C 1.449 177.775 176.300 0.043 0.000 1.078 552 M CA 0.427 55.732 55.300 0.009 0.000 1.005 552 M CB 0.510 33.072 32.600 -0.063 0.000 1.444 552 M HN 0.486 nan 8.290 nan 0.000 0.496 553 G N 0.923 109.776 108.800 0.089 0.000 2.159 553 G HA2 -0.193 3.767 3.960 0.001 0.000 0.256 553 G HA3 -0.193 3.767 3.960 0.001 0.000 0.256 553 G C 0.379 175.343 174.900 0.107 0.000 0.977 553 G CA -0.189 44.961 45.100 0.083 0.000 0.652 553 G HN 0.632 nan 8.290 nan 0.000 0.531 554 G N -0.389 108.500 108.800 0.148 0.000 2.614 554 G HA2 0.534 4.494 3.960 0.001 0.000 0.239 554 G HA3 0.534 4.494 3.960 0.001 0.000 0.239 554 G C 0.180 175.211 174.900 0.219 0.000 1.240 554 G CA 0.029 45.226 45.100 0.162 0.000 0.842 554 G HN 0.976 nan 8.290 nan 0.000 0.584 555 I N 0.499 121.130 120.570 0.102 0.000 2.404 555 I HA 0.333 4.503 4.170 0.001 0.000 0.293 555 I C -0.340 175.660 176.117 -0.196 0.000 0.992 555 I CA -0.911 60.392 61.300 0.005 0.000 1.149 555 I CB 2.181 40.177 38.000 -0.007 0.000 1.315 555 I HN 0.253 nan 8.210 nan 0.000 0.446 556 N N 4.475 122.831 118.700 -0.573 0.000 2.725 556 N HA 0.118 4.858 4.740 0.001 0.000 0.248 556 N C 0.515 175.731 175.510 -0.490 0.000 1.402 556 N CA -0.292 52.358 53.050 -0.668 0.000 0.766 556 N CB 0.372 38.274 38.487 -0.975 0.000 1.223 556 N HN 0.659 nan 8.380 nan 0.000 0.515 557 N N 1.218 119.776 118.700 -0.235 0.000 2.037 557 N HA -0.263 4.477 4.740 0.001 0.000 0.196 557 N C 1.265 176.720 175.510 -0.092 0.000 1.034 557 N CA 1.452 54.426 53.050 -0.127 0.000 0.861 557 N CB -0.247 38.193 38.487 -0.079 0.000 1.039 557 N HN 0.480 nan 8.380 nan 0.000 0.427 558 E N 0.763 120.916 120.200 -0.078 0.000 2.086 558 E HA -0.140 4.210 4.350 0.001 0.000 0.200 558 E C 2.041 178.665 176.600 0.040 0.000 1.012 558 E CA 2.003 58.392 56.400 -0.017 0.000 0.812 558 E CB -0.503 29.194 29.700 -0.005 0.000 0.743 558 E HN 0.496 nan 8.360 nan 0.000 0.453 559 A N -0.081 122.757 122.820 0.031 0.000 1.892 559 A HA -0.287 4.033 4.320 0.001 0.000 0.218 559 A C 2.509 180.196 177.584 0.171 0.000 1.188 559 A CA 1.775 53.914 52.037 0.170 0.000 0.631 559 A CB -1.114 17.846 19.000 -0.067 0.000 0.822 559 A HN 0.528 nan 8.150 nan 0.000 0.447 560 C N -1.281 118.061 119.300 0.071 0.000 2.425 560 C HA -0.053 4.407 4.460 0.001 0.000 0.277 560 C C 2.895 177.941 174.990 0.094 0.000 1.280 560 C CA 1.032 60.111 59.018 0.102 0.000 1.744 560 C CB -1.297 26.485 27.740 0.071 0.000 1.989 560 C HN 0.583 nan 8.230 nan 0.000 0.491 561 R N 0.359 120.896 120.500 0.062 0.000 2.075 561 R HA -0.007 4.333 4.340 0.001 0.000 0.232 561 R C 2.027 178.363 176.300 0.059 0.000 1.126 561 R CA 1.219 57.347 56.100 0.046 0.000 0.963 561 R CB -0.388 29.924 30.300 0.019 0.000 0.858 561 R HN 0.515 nan 8.270 nan 0.000 0.435 562 I N 1.031 121.650 120.570 0.081 0.000 2.264 562 I HA -0.304 3.867 4.170 0.001 0.000 0.248 562 I C 2.200 178.383 176.117 0.110 0.000 1.111 562 I CA 1.308 62.648 61.300 0.066 0.000 1.382 562 I CB -0.128 37.900 38.000 0.047 0.000 1.060 562 I HN 0.156 nan 8.210 nan 0.000 0.418 563 L N -0.599 120.726 121.223 0.171 0.000 2.072 563 L HA -0.195 4.145 4.340 0.001 0.000 0.205 563 L C 2.496 179.457 176.870 0.151 0.000 1.079 563 L CA 0.813 55.771 54.840 0.196 0.000 0.752 563 L CB -0.461 41.719 42.059 0.202 0.000 0.906 563 L HN 0.251 nan 8.230 nan 0.000 0.436 564 L N 0.110 121.381 121.223 0.080 0.000 2.012 564 L HA -0.265 4.075 4.340 0.001 0.000 0.210 564 L C 2.616 179.480 176.870 -0.010 0.000 1.073 564 L CA 1.803 56.646 54.840 0.005 0.000 0.748 564 L CB -0.491 41.580 42.059 0.020 0.000 0.891 564 L HN 0.231 nan 8.230 nan 0.000 0.431 565 Q N -1.433 118.378 119.800 0.017 0.000 2.112 565 Q HA -0.325 4.016 4.340 0.001 0.000 0.206 565 Q C 2.196 178.175 176.000 -0.034 0.000 0.987 565 Q CA 2.456 58.252 55.803 -0.012 0.000 0.858 565 Q CB -0.756 27.981 28.738 -0.002 0.000 0.905 565 Q HN 0.671 nan 8.270 nan 0.000 0.420 566 Y N -0.084 120.172 120.300 -0.073 0.000 2.181 566 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 566 Y C 1.608 177.454 175.900 -0.091 0.000 1.146 566 Y CA 1.781 59.848 58.100 -0.054 0.000 1.164 566 Y CB -0.193 38.292 38.460 0.042 0.000 0.982 566 Y HN 0.175 nan 8.280 nan 0.000 0.515 567 L N 0.191 121.305 121.223 -0.182 0.000 2.046 567 L HA -0.228 4.113 4.340 0.001 0.000 0.208 567 L C 2.531 179.220 176.870 -0.301 0.000 1.077 567 L CA 1.635 56.270 54.840 -0.342 0.000 0.747 567 L CB -0.515 41.261 42.059 -0.472 0.000 0.896 567 L HN 0.137 nan 8.230 nan 0.000 0.432 568 K N -0.200 120.070 120.400 -0.218 0.000 2.032 568 K HA -0.228 4.092 4.320 0.001 0.000 0.209 568 K C 2.138 178.607 176.600 -0.218 0.000 1.048 568 K CA 1.585 57.803 56.287 -0.114 0.000 0.927 568 K CB -0.171 32.293 32.500 -0.059 0.000 0.712 568 K HN 0.403 nan 8.250 nan 0.000 0.441 569 Q N 0.233 119.789 119.800 -0.406 0.000 2.224 569 Q HA -0.179 4.161 4.340 0.001 0.000 0.203 569 Q C 1.896 177.433 176.000 -0.772 0.000 0.970 569 Q CA 1.221 56.611 55.803 -0.689 0.000 0.865 569 Q CB 0.084 28.148 28.738 -1.123 0.000 0.922 569 Q HN 0.242 nan 8.270 nan 0.000 0.445 570 E N 0.044 119.874 120.200 -0.616 0.000 2.112 570 E HA -0.089 4.261 4.350 0.001 0.000 0.190 570 E C 1.951 178.600 176.600 0.083 0.000 0.979 570 E CA 0.993 57.248 56.400 -0.240 0.000 0.814 570 E CB -0.129 29.330 29.700 -0.403 0.000 0.762 570 E HN 0.106 nan 8.360 nan 0.000 0.460 571 S N -0.476 115.276 115.700 0.086 0.000 2.356 571 S HA -0.125 4.345 4.470 0.001 0.000 0.223 571 S C 1.879 176.430 174.600 -0.082 0.000 1.032 571 S CA 1.397 59.549 58.200 -0.080 0.000 1.005 571 S CB -0.344 62.816 63.200 -0.066 0.000 0.867 571 S HN 0.349 nan 8.310 nan 0.000 0.449 572 I N 1.093 121.616 120.570 -0.079 0.000 2.179 572 I HA -0.177 3.993 4.170 0.001 0.000 0.242 572 I C 2.330 178.431 176.117 -0.028 0.000 1.088 572 I CA 1.799 63.061 61.300 -0.064 0.000 1.357 572 I CB -0.408 37.542 38.000 -0.083 0.000 1.051 572 I HN 0.325 nan 8.210 nan 0.000 0.409 573 D N 0.449 120.840 120.400 -0.014 0.000 2.117 573 D HA -0.154 4.486 4.640 0.001 0.000 0.198 573 D C 2.110 178.462 176.300 0.087 0.000 0.982 573 D CA 1.236 55.279 54.000 0.072 0.000 0.828 573 D CB 0.253 41.165 40.800 0.187 0.000 0.967 573 D HN 0.053 nan 8.370 nan 0.000 0.464 574 K N -0.243 120.214 120.400 0.095 0.000 2.276 574 K HA 0.158 4.478 4.320 0.001 0.000 0.198 574 K C 1.544 178.172 176.600 0.046 0.000 1.052 574 K CA 0.482 56.832 56.287 0.106 0.000 0.984 574 K CB 0.324 32.939 32.500 0.192 0.000 0.836 574 K HN 0.107 nan 8.250 nan 0.000 0.490 575 K N 0.357 120.749 120.400 -0.013 0.000 2.373 575 K HA 0.209 4.529 4.320 0.001 0.000 0.200 575 K C -0.195 176.371 176.600 -0.057 0.000 1.054 575 K CA -0.106 56.142 56.287 -0.066 0.000 1.065 575 K CB 0.865 33.252 32.500 -0.189 0.000 0.886 575 K HN 0.008 nan 8.250 nan 0.000 0.546 576 R N 0.805 121.281 120.500 -0.039 0.000 3.878 576 R HA -0.180 4.161 4.340 0.001 0.000 0.330 576 R C -0.981 175.292 176.300 -0.044 0.000 1.186 576 R CA 1.023 57.105 56.100 -0.031 0.000 0.885 576 R CB -1.867 28.422 30.300 -0.019 0.000 1.377 576 R HN 0.125 nan 8.270 nan 0.000 0.523 577 K N 0.553 120.914 120.400 -0.065 0.000 2.375 577 K HA 0.366 4.686 4.320 0.001 0.000 0.249 577 K C -0.446 176.121 176.600 -0.056 0.000 0.942 577 K CA -0.962 55.285 56.287 -0.065 0.000 0.806 577 K CB 2.256 34.703 32.500 -0.087 0.000 1.227 577 K HN 0.052 nan 8.250 nan 0.000 0.430 578 E N 1.374 121.550 120.200 -0.041 0.000 2.404 578 E HA 0.066 4.417 4.350 0.001 0.000 0.261 578 E C -1.114 175.494 176.600 0.013 0.000 1.074 578 E CA -0.367 56.023 56.400 -0.017 0.000 0.917 578 E CB 0.521 30.206 29.700 -0.025 0.000 0.965 578 E HN 0.330 nan 8.360 nan 0.000 0.433 579 F N 2.515 122.395 119.950 -0.116 0.000 2.385 579 F HA 0.139 4.666 4.527 0.001 0.000 0.336 579 F C 0.138 175.881 175.800 -0.096 0.000 1.100 579 F CA -0.487 57.440 58.000 -0.121 0.000 1.116 579 F CB 1.079 40.007 39.000 -0.120 0.000 1.166 579 F HN 0.301 nan 8.300 nan 0.000 0.511 580 D N 3.389 123.299 120.400 -0.817 0.000 2.380 580 D HA 0.055 4.695 4.640 0.001 0.000 0.230 580 D C 0.929 176.988 176.300 -0.401 0.000 1.154 580 D CA 0.197 53.921 54.000 -0.460 0.000 0.859 580 D CB 1.179 41.786 40.800 -0.322 0.000 1.045 580 D HN 0.738 nan 8.370 nan 0.000 0.495 581 T N 0.597 115.074 114.554 -0.129 0.000 3.129 581 T HA 0.014 4.364 4.350 0.001 0.000 0.251 581 T C 0.856 175.724 174.700 0.280 0.000 1.117 581 T CA -0.403 61.712 62.100 0.023 0.000 1.034 581 T CB 0.030 68.924 68.868 0.043 0.000 0.968 581 T HN 0.059 nan 8.240 nan 0.000 0.526 582 N N 1.802 120.624 118.700 0.203 0.000 2.447 582 N HA 0.375 5.115 4.740 0.001 0.000 0.263 582 N C 1.460 177.102 175.510 0.220 0.000 1.226 582 N CA 1.329 54.484 53.050 0.175 0.000 0.906 582 N CB 0.444 38.981 38.487 0.084 0.000 1.060 582 N HN 0.544 nan 8.380 nan 0.000 0.468 583 G N 1.485 110.366 108.800 0.135 0.000 2.205 583 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 583 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 583 G C -0.274 174.639 174.900 0.021 0.000 0.980 583 G CA -0.086 45.042 45.100 0.047 0.000 0.632 583 G HN 0.560 nan 8.290 nan 0.000 0.533 584 W N 1.731 123.064 121.300 0.054 0.000 2.287 584 W HA 0.646 5.307 4.660 0.000 0.000 0.313 584 W C 0.742 177.277 176.519 0.027 0.000 1.267 584 W CA -0.156 57.235 57.345 0.077 0.000 1.201 584 W CB 0.691 30.225 29.460 0.124 0.000 1.196 584 W HN 0.134 nan 8.180 nan 0.000 0.536 585 Q N 3.536 123.453 119.800 0.195 0.000 2.356 585 Q HA 0.548 4.888 4.340 0.001 0.000 0.270 585 Q C -0.945 175.015 176.000 -0.066 0.000 1.058 585 Q CA -1.072 54.712 55.803 -0.032 0.000 0.802 585 Q CB 2.392 31.050 28.738 -0.132 0.000 1.303 585 Q HN 0.360 nan 8.270 nan 0.000 0.444 586 L N 2.586 123.656 121.223 -0.255 0.000 2.296 586 L HA 0.623 4.963 4.340 0.001 0.000 0.286 586 L C -1.022 175.648 176.870 -0.333 0.000 1.023 586 L CA -0.489 54.268 54.840 -0.139 0.000 0.812 586 L CB 0.540 42.566 42.059 -0.055 0.000 1.223 586 L HN 0.505 nan 8.230 nan 0.000 0.421 587 F N 0.097 120.070 119.950 0.038 0.000 2.581 587 F HA 0.373 4.900 4.527 0.000 0.000 0.311 587 F C 0.035 175.831 175.800 -0.008 0.000 1.113 587 F CA -0.517 57.483 58.000 -0.000 0.000 0.935 587 F CB 2.449 41.434 39.000 -0.026 0.000 1.232 587 F HN 0.276 nan 8.300 nan 0.000 0.445 588 S N 1.931 117.753 115.700 0.202 0.000 2.508 588 S HA 0.475 4.945 4.470 0.001 0.000 0.284 588 S C -0.480 174.142 174.600 0.037 0.000 1.192 588 S CA -0.816 57.472 58.200 0.147 0.000 1.070 588 S CB 1.420 64.695 63.200 0.124 0.000 1.004 588 S HN 0.356 nan 8.310 nan 0.000 0.493 589 K N 3.355 123.678 120.400 -0.128 0.000 2.297 589 K HA 0.146 4.467 4.320 0.001 0.000 0.286 589 K C 0.385 176.937 176.600 -0.080 0.000 1.053 589 K CA -0.412 55.745 56.287 -0.217 0.000 0.940 589 K CB 0.444 32.652 32.500 -0.487 0.000 1.019 589 K HN 0.493 nan 8.250 nan 0.000 0.475 590 K N 1.775 122.145 120.400 -0.051 0.000 2.138 590 K HA 0.066 4.387 4.320 0.001 0.000 0.251 590 K C 0.769 177.367 176.600 -0.004 0.000 1.015 590 K CA 0.063 56.345 56.287 -0.008 0.000 0.917 590 K CB 0.804 33.302 32.500 -0.003 0.000 1.021 590 K HN 0.642 nan 8.250 nan 0.000 0.485 591 S N 1.176 116.886 115.700 0.016 0.000 2.400 591 S HA -0.243 4.227 4.470 0.001 0.000 0.232 591 S C 1.478 176.092 174.600 0.024 0.000 1.025 591 S CA 1.351 59.566 58.200 0.025 0.000 0.993 591 S CB -0.292 62.924 63.200 0.026 0.000 0.808 591 S HN 0.670 nan 8.310 nan 0.000 0.478 592 Q N 0.517 120.325 119.800 0.013 0.000 2.451 592 Q HA 0.283 4.623 4.340 0.001 0.000 0.206 592 Q C 1.863 177.866 176.000 0.004 0.000 0.947 592 Q CA 0.887 56.697 55.803 0.013 0.000 0.937 592 Q CB -0.087 28.656 28.738 0.009 0.000 1.025 592 Q HN 0.764 nan 8.270 nan 0.000 0.511 593 E N 0.389 120.583 120.200 -0.010 0.000 2.250 593 E HA 0.078 4.428 4.350 0.001 0.000 0.192 593 E C -0.075 176.511 176.600 -0.022 0.000 0.986 593 E CA 0.294 56.676 56.400 -0.031 0.000 0.849 593 E CB 0.558 30.217 29.700 -0.069 0.000 0.797 593 E HN 0.432 nan 8.360 nan 0.000 0.482 594 I N -2.153 118.417 120.570 0.001 0.000 2.647 594 I HA 0.526 4.696 4.170 0.001 0.000 0.295 594 I C -2.616 173.583 176.117 0.136 0.000 1.078 594 I CA -3.083 58.236 61.300 0.033 0.000 1.048 594 I CB 2.155 40.125 38.000 -0.050 0.000 1.239 594 I HN -0.275 nan 8.210 nan 0.000 0.421 595 P HA 0.032 nan 4.420 nan 0.000 0.265 595 P C -1.111 176.428 177.300 0.398 0.000 1.193 595 P CA 0.182 63.463 63.100 0.301 0.000 0.765 595 P CB 0.640 32.538 31.700 0.329 0.000 0.823 596 Q N 1.431 121.356 119.800 0.210 0.000 2.205 596 Q HA 0.187 4.527 4.340 0.001 0.000 0.249 596 Q C 0.617 176.488 176.000 -0.216 0.000 0.948 596 Q CA -0.542 55.247 55.803 -0.024 0.000 0.895 596 Q CB 1.318 30.054 28.738 -0.004 0.000 1.249 596 Q HN 0.536 nan 8.270 nan 0.000 0.458 597 Q N -0.081 119.337 119.800 -0.638 0.000 2.382 597 Q HA 0.267 4.607 4.340 0.001 0.000 0.229 597 Q C 0.064 175.995 176.000 -0.115 0.000 1.006 597 Q CA -0.076 55.408 55.803 -0.531 0.000 0.916 597 Q CB 0.868 29.226 28.738 -0.633 0.000 1.235 597 Q HN 0.644 nan 8.270 nan 0.000 0.512 598 M N 0.855 120.453 119.600 -0.003 0.000 2.777 598 M HA 0.265 4.745 4.480 0.001 0.000 0.244 598 M C -0.794 175.498 176.300 -0.014 0.000 1.457 598 M CA 0.334 55.637 55.300 0.004 0.000 1.174 598 M CB 0.872 33.492 32.600 0.034 0.000 1.321 598 M HN 0.605 nan 8.290 nan 0.000 0.546 599 N N 0.806 119.498 118.700 -0.012 0.000 2.426 599 N HA 0.346 5.087 4.740 0.001 0.000 0.257 599 N C 0.887 176.326 175.510 -0.119 0.000 1.002 599 N CA 0.326 53.339 53.050 -0.063 0.000 0.942 599 N CB 1.213 39.651 38.487 -0.082 0.000 1.112 599 N HN 0.386 nan 8.380 nan 0.000 0.499 600 G N 1.391 110.122 108.800 -0.116 0.000 2.505 600 G HA2 -0.338 3.622 3.960 0.001 0.000 0.220 600 G HA3 -0.338 3.622 3.960 0.001 0.000 0.220 600 G C 1.384 175.956 174.900 -0.546 0.000 1.145 600 G CA 1.494 46.524 45.100 -0.116 0.000 0.761 600 G HN 0.595 nan 8.290 nan 0.000 0.571 601 S N 0.554 115.580 115.700 -1.124 0.000 2.440 601 S HA -0.097 4.373 4.470 0.001 0.000 0.238 601 S C 1.496 175.679 174.600 -0.696 0.000 1.010 601 S CA 1.556 58.760 58.200 -1.660 0.000 0.972 601 S CB -0.116 62.406 63.200 -1.131 0.000 0.774 601 S HN 0.343 nan 8.310 nan 0.000 0.501 602 D N 1.377 121.586 120.400 -0.319 0.000 2.340 602 D HA 0.087 4.727 4.640 0.001 0.000 0.220 602 D C 2.066 178.438 176.300 0.120 0.000 1.039 602 D CA 0.681 54.648 54.000 -0.054 0.000 0.866 602 D CB -0.301 40.562 40.800 0.104 0.000 0.913 602 D HN 0.708 nan 8.370 nan 0.000 0.523 603 C N -0.230 119.106 119.300 0.060 0.000 2.413 603 C HA -0.041 4.419 4.460 0.001 0.000 0.276 603 C C 2.762 177.823 174.990 0.119 0.000 1.236 603 C CA 0.927 60.041 59.018 0.161 0.000 1.735 603 C CB -1.291 26.602 27.740 0.255 0.000 2.031 603 C HN 0.282 nan 8.230 nan 0.000 0.474 604 G N 0.432 109.271 108.800 0.064 0.000 2.442 604 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 604 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 604 G C 1.554 176.270 174.900 -0.306 0.000 1.141 604 G CA 1.337 46.276 45.100 -0.269 0.000 0.763 604 G HN 0.551 nan 8.290 nan 0.000 0.554 605 M N -0.320 119.142 119.600 -0.230 0.000 2.175 605 M HA 0.189 4.669 4.480 0.001 0.000 0.264 605 M C 2.069 178.104 176.300 -0.441 0.000 1.063 605 M CA 1.051 56.136 55.300 -0.357 0.000 1.119 605 M CB -0.464 31.952 32.600 -0.307 0.000 1.377 605 M HN 0.186 nan 8.290 nan 0.000 0.415 606 F N -0.094 119.629 119.950 -0.378 0.000 2.069 606 F HA -0.191 4.336 4.527 0.000 0.000 0.298 606 F C 2.414 177.738 175.800 -0.793 0.000 1.113 606 F CA 1.811 59.464 58.000 -0.580 0.000 1.214 606 F CB -1.239 37.499 39.000 -0.436 0.000 0.978 606 F HN 0.247 nan 8.300 nan 0.000 0.474 607 A N -0.788 121.891 122.820 -0.235 0.000 1.892 607 A HA -0.279 4.042 4.320 0.001 0.000 0.218 607 A C 2.346 179.841 177.584 -0.148 0.000 1.188 607 A CA 2.120 54.096 52.037 -0.102 0.000 0.631 607 A CB -1.585 17.375 19.000 -0.066 0.000 0.822 607 A HN 0.526 nan 8.150 nan 0.000 0.447 608 C N -0.868 118.268 119.300 -0.275 0.000 2.429 608 C HA -0.035 4.425 4.460 0.001 0.000 0.277 608 C C 2.747 177.631 174.990 -0.177 0.000 1.262 608 C CA 1.272 60.152 59.018 -0.229 0.000 1.733 608 C CB -0.733 26.665 27.740 -0.570 0.000 2.010 608 C HN 0.508 nan 8.230 nan 0.000 0.483 609 K N -0.001 120.139 120.400 -0.433 0.000 2.103 609 K HA -0.013 4.307 4.320 0.001 0.000 0.204 609 K C 1.688 178.308 176.600 0.033 0.000 1.052 609 K CA 1.240 57.240 56.287 -0.479 0.000 0.945 609 K CB -0.778 30.958 32.500 -1.273 0.000 0.722 609 K HN 0.526 nan 8.250 nan 0.000 0.443 610 Y N 1.408 121.771 120.300 0.105 0.000 2.081 610 Y HA -0.217 4.334 4.550 0.001 0.000 0.280 610 Y C 2.484 178.319 175.900 -0.110 0.000 1.163 610 Y CA 0.948 59.061 58.100 0.021 0.000 1.135 610 Y CB -1.263 37.119 38.460 -0.131 0.000 0.970 610 Y HN 0.065 nan 8.280 nan 0.000 0.498 611 A N -0.196 122.661 122.820 0.063 0.000 1.933 611 A HA -0.230 4.091 4.320 0.001 0.000 0.218 611 A C 2.088 179.667 177.584 -0.008 0.000 1.175 611 A CA 1.883 53.911 52.037 -0.015 0.000 0.628 611 A CB -0.895 18.095 19.000 -0.017 0.000 0.814 611 A HN 0.452 nan 8.150 nan 0.000 0.444 612 D N -0.244 120.177 120.400 0.035 0.000 2.087 612 D HA -0.171 4.469 4.640 0.001 0.000 0.192 612 D C 1.959 178.279 176.300 0.033 0.000 0.993 612 D CA 1.876 55.888 54.000 0.021 0.000 0.828 612 D CB -0.664 40.159 40.800 0.038 0.000 0.968 612 D HN 0.399 nan 8.370 nan 0.000 0.448 613 C N 0.070 119.422 119.300 0.087 0.000 2.413 613 C HA -0.100 4.360 4.460 0.001 0.000 0.277 613 C C 2.951 177.963 174.990 0.036 0.000 1.228 613 C CA 0.511 59.586 59.018 0.095 0.000 1.731 613 C CB -1.183 26.652 27.740 0.158 0.000 2.042 613 C HN 0.428 nan 8.230 nan 0.000 0.468 614 I N 1.533 122.103 120.570 0.000 0.000 2.179 614 I HA -0.212 3.958 4.170 0.001 0.000 0.242 614 I C 2.698 178.810 176.117 -0.008 0.000 1.088 614 I CA 2.198 63.483 61.300 -0.025 0.000 1.357 614 I CB -0.841 37.102 38.000 -0.095 0.000 1.051 614 I HN 0.507 nan 8.210 nan 0.000 0.409 615 T N -1.790 112.753 114.554 -0.019 0.000 2.929 615 T HA -0.172 4.178 4.350 0.001 0.000 0.271 615 T C 1.737 176.432 174.700 -0.009 0.000 1.085 615 T CA 1.015 63.102 62.100 -0.021 0.000 1.125 615 T CB -0.240 68.594 68.868 -0.056 0.000 0.874 615 T HN 0.287 nan 8.240 nan 0.000 0.494 616 K N 0.379 120.779 120.400 -0.000 0.000 2.404 616 K HA 0.047 4.367 4.320 0.001 0.000 0.194 616 K C -0.027 176.582 176.600 0.015 0.000 1.023 616 K CA 0.236 56.529 56.287 0.009 0.000 1.094 616 K CB 0.243 32.754 32.500 0.018 0.000 0.841 616 K HN 0.180 nan 8.250 nan 0.000 0.523 617 D N 1.210 121.620 120.400 0.016 0.000 2.837 617 D HA -0.194 4.446 4.640 0.001 0.000 0.230 617 D C -0.446 175.864 176.300 0.017 0.000 1.152 617 D CA 0.955 54.966 54.000 0.017 0.000 0.736 617 D CB -0.364 40.446 40.800 0.017 0.000 1.084 617 D HN 0.186 nan 8.370 nan 0.000 0.429 618 R N -0.029 120.485 120.500 0.024 0.000 2.598 618 R HA 0.482 4.822 4.340 0.001 0.000 0.279 618 R C -2.200 174.118 176.300 0.029 0.000 0.984 618 R CA -1.443 54.673 56.100 0.027 0.000 0.999 618 R CB 0.770 31.093 30.300 0.039 0.000 1.114 618 R HN -0.063 nan 8.270 nan 0.000 0.493 619 P HA 0.187 nan 4.420 nan 0.000 0.271 619 P C -0.195 177.118 177.300 0.022 0.000 1.218 619 P CA -0.196 62.911 63.100 0.013 0.000 0.780 619 P CB 0.441 32.141 31.700 -0.000 0.000 0.901 620 I N 2.552 123.119 120.570 -0.005 0.000 2.483 620 I HA 0.002 4.173 4.170 0.001 0.000 0.291 620 I C 0.960 176.992 176.117 -0.142 0.000 1.112 620 I CA 0.837 62.097 61.300 -0.067 0.000 1.350 620 I CB -0.621 37.320 38.000 -0.100 0.000 1.419 620 I HN 0.370 nan 8.210 nan 0.000 0.523 621 N N 5.607 124.275 118.700 -0.054 0.000 2.365 621 N HA 0.231 4.971 4.740 0.001 0.000 0.257 621 N C -0.711 174.919 175.510 0.199 0.000 1.287 621 N CA -0.393 52.681 53.050 0.041 0.000 0.882 621 N CB 0.470 38.992 38.487 0.059 0.000 1.250 621 N HN 0.472 nan 8.380 nan 0.000 0.507 622 F N -1.474 118.628 119.950 0.252 0.000 2.661 622 F HA 0.812 5.339 4.527 0.001 0.000 0.347 622 F C 0.278 176.266 175.800 0.313 0.000 1.086 622 F CA -0.875 57.258 58.000 0.223 0.000 1.016 622 F CB 0.480 39.618 39.000 0.230 0.000 1.368 622 F HN -0.196 nan 8.300 nan 0.000 0.505 623 T N -3.103 111.932 114.554 0.801 0.000 2.804 623 T HA 0.262 4.612 4.350 0.001 0.000 0.290 623 T C 0.463 175.425 174.700 0.437 0.000 1.099 623 T CA -0.329 62.086 62.100 0.526 0.000 1.011 623 T CB 1.466 70.527 68.868 0.321 0.000 1.291 623 T HN 0.784 nan 8.240 nan 0.000 0.523 624 Q N 0.338 120.366 119.800 0.380 0.000 2.173 624 Q HA -0.203 4.137 4.340 0.001 0.000 0.208 624 Q C 2.135 178.162 176.000 0.044 0.000 0.989 624 Q CA 2.153 58.131 55.803 0.292 0.000 0.872 624 Q CB -0.724 28.196 28.738 0.304 0.000 0.909 624 Q HN 0.751 nan 8.270 nan 0.000 0.420 625 Q N -1.307 118.449 119.800 -0.072 0.000 2.297 625 Q HA -0.171 4.169 4.340 0.001 0.000 0.208 625 Q C 1.333 177.083 176.000 -0.416 0.000 0.981 625 Q CA 1.214 56.861 55.803 -0.260 0.000 0.876 625 Q CB -0.009 28.515 28.738 -0.357 0.000 0.921 625 Q HN 0.646 nan 8.270 nan 0.000 0.446 626 H N -1.171 117.756 119.070 -0.237 0.000 2.548 626 H HA 0.095 4.651 4.556 0.000 0.000 0.265 626 H C 1.677 176.632 175.328 -0.620 0.000 0.969 626 H CA 0.358 56.065 56.048 -0.570 0.000 1.155 626 H CB 0.387 29.593 29.762 -0.927 0.000 1.394 626 H HN 0.282 nan 8.280 nan 0.000 0.570 627 M N 0.569 120.024 119.600 -0.241 0.000 2.086 627 M HA -0.043 4.437 4.480 0.001 0.000 0.261 627 M C -0.554 175.672 176.300 -0.123 0.000 1.067 627 M CA 1.015 56.223 55.300 -0.153 0.000 1.116 627 M CB -1.777 30.766 32.600 -0.094 0.000 1.348 627 M HN 0.129 nan 8.290 nan 0.000 0.407 628 P HA -0.214 nan 4.420 nan 0.000 0.214 628 P C 1.644 178.906 177.300 -0.063 0.000 1.163 628 P CA 1.364 64.415 63.100 -0.082 0.000 0.889 628 P CB -0.482 31.172 31.700 -0.077 0.000 0.790 629 Y N -0.556 119.611 120.300 -0.222 0.000 2.114 629 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 629 Y C 2.012 177.824 175.900 -0.146 0.000 1.165 629 Y CA 1.591 59.554 58.100 -0.228 0.000 1.148 629 Y CB -1.211 37.027 38.460 -0.371 0.000 0.972 629 Y HN -0.178 nan 8.280 nan 0.000 0.504 630 F N 0.609 120.312 119.950 -0.412 0.000 2.234 630 F HA -0.089 4.438 4.527 0.000 0.000 0.299 630 F C 2.408 177.955 175.800 -0.422 0.000 1.087 630 F CA 1.352 59.012 58.000 -0.566 0.000 1.340 630 F CB -0.785 37.898 39.000 -0.528 0.000 1.031 630 F HN 0.066 nan 8.300 nan 0.000 0.500 631 R N 0.238 120.680 120.500 -0.096 0.000 2.057 631 R HA -0.096 4.244 4.340 0.001 0.000 0.229 631 R C 2.212 178.505 176.300 -0.012 0.000 1.136 631 R CA 1.189 57.248 56.100 -0.068 0.000 0.952 631 R CB -0.341 29.937 30.300 -0.036 0.000 0.848 631 R HN 0.167 nan 8.270 nan 0.000 0.430 632 K N 0.535 120.931 120.400 -0.006 0.000 2.044 632 K HA -0.228 4.092 4.320 0.001 0.000 0.210 632 K C 2.233 178.852 176.600 0.032 0.000 1.049 632 K CA 1.563 57.892 56.287 0.071 0.000 0.927 632 K CB -0.246 32.288 32.500 0.057 0.000 0.713 632 K HN 0.113 nan 8.250 nan 0.000 0.443 633 R N 1.133 121.546 120.500 -0.145 0.000 2.091 633 R HA -0.116 4.224 4.340 0.001 0.000 0.238 633 R C 2.337 178.657 176.300 0.033 0.000 1.136 633 R CA 1.583 57.606 56.100 -0.128 0.000 0.959 633 R CB -0.183 29.861 30.300 -0.426 0.000 0.856 633 R HN 0.179 nan 8.270 nan 0.000 0.437 634 M N 0.198 119.766 119.600 -0.053 0.000 2.175 634 M HA -0.136 4.344 4.480 0.001 0.000 0.264 634 M C 1.841 178.160 176.300 0.032 0.000 1.063 634 M CA 1.344 56.623 55.300 -0.035 0.000 1.119 634 M CB 0.157 32.629 32.600 -0.214 0.000 1.377 634 M HN 0.120 nan 8.290 nan 0.000 0.415 635 V N -0.342 119.593 119.914 0.034 0.000 2.252 635 V HA -0.343 3.778 4.120 0.001 0.000 0.249 635 V C 1.873 177.999 176.094 0.052 0.000 1.056 635 V CA 2.551 64.846 62.300 -0.008 0.000 1.022 635 V CB -0.995 30.814 31.823 -0.023 0.000 0.641 635 V HN 0.799 nan 8.190 nan 0.000 0.445 636 W N 0.853 122.156 121.300 0.006 0.000 2.355 636 W HA -0.162 4.498 4.660 0.000 0.000 0.309 636 W C 2.496 179.120 176.519 0.176 0.000 1.206 636 W CA 2.006 59.411 57.345 0.099 0.000 1.284 636 W CB -0.079 29.416 29.460 0.058 0.000 1.145 636 W HN 0.274 nan 8.180 nan 0.000 0.502 637 E N 0.094 120.549 120.200 0.425 0.000 2.077 637 E HA -0.259 4.091 4.350 0.001 0.000 0.193 637 E C 2.116 178.804 176.600 0.147 0.000 0.989 637 E CA 1.868 58.470 56.400 0.336 0.000 0.800 637 E CB -0.510 29.401 29.700 0.352 0.000 0.746 637 E HN 0.368 nan 8.360 nan 0.000 0.452 638 I N 1.056 121.686 120.570 0.099 0.000 2.226 638 I HA -0.278 3.892 4.170 0.001 0.000 0.245 638 I C 2.320 178.347 176.117 -0.150 0.000 1.100 638 I CA 0.962 62.274 61.300 0.020 0.000 1.374 638 I CB -0.189 37.713 38.000 -0.165 0.000 1.057 638 I HN 0.135 nan 8.210 nan 0.000 0.413 639 L N -0.336 120.728 121.223 -0.264 0.000 2.131 639 L HA -0.231 4.109 4.340 0.001 0.000 0.210 639 L C 1.995 178.506 176.870 -0.600 0.000 1.092 639 L CA 1.514 56.086 54.840 -0.447 0.000 0.759 639 L CB -0.682 41.051 42.059 -0.543 0.000 0.903 639 L HN 0.371 nan 8.230 nan 0.000 0.435 640 H N -1.883 116.925 119.070 -0.437 0.000 2.622 640 H HA 0.182 4.739 4.556 0.001 0.000 0.269 640 H C 0.483 175.704 175.328 -0.178 0.000 0.977 640 H CA -0.313 55.482 56.048 -0.421 0.000 1.179 640 H CB 0.387 29.650 29.762 -0.832 0.000 1.458 640 H HN -0.009 nan 8.280 nan 0.000 0.531 641 R N 0.855 121.374 120.500 0.032 0.000 3.333 641 R HA -0.192 4.148 4.340 0.001 0.000 0.256 641 R C -1.112 175.261 176.300 0.121 0.000 1.010 641 R CA 0.404 56.596 56.100 0.154 0.000 0.680 641 R CB -1.059 29.292 30.300 0.085 0.000 1.102 641 R HN 0.198 nan 8.270 nan 0.000 0.440 642 K N 1.034 121.517 120.400 0.138 0.000 2.565 642 K HA 0.380 4.700 4.320 0.001 0.000 0.249 642 K C -0.809 175.934 176.600 0.238 0.000 0.958 642 K CA -0.626 55.761 56.287 0.167 0.000 0.806 642 K CB 1.114 33.722 32.500 0.179 0.000 1.194 642 K HN 0.171 nan 8.250 nan 0.000 0.434 643 L N 5.350 126.674 121.223 0.169 0.000 2.349 643 L HA 0.407 4.748 4.340 0.001 0.000 0.275 643 L C 0.411 177.383 176.870 0.170 0.000 1.115 643 L CA -0.724 54.212 54.840 0.160 0.000 0.820 643 L CB 0.607 42.702 42.059 0.060 0.000 1.135 643 L HN 0.504 nan 8.230 nan 0.000 0.445 644 L N 0.000 121.326 121.223 0.172 0.000 2.949 644 L HA 0.000 4.340 4.340 0.001 0.000 0.249 644 L CA 0.000 54.908 54.840 0.114 0.000 0.813 644 L CB 0.000 42.094 42.059 0.058 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502