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 2icw_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF XFDFDGDEIF HVDXAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI XTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.539 176.600 -0.102 0.000 1.382 3 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 3 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 4 E N 0.870 120.983 120.200 -0.146 0.000 2.444 4 E HA 0.143 4.488 4.350 -0.008 0.000 0.203 4 E C -0.313 176.015 176.600 -0.454 0.000 0.847 4 E CA 0.046 56.258 56.400 -0.313 0.000 1.142 4 E CB 0.575 30.068 29.700 -0.345 0.000 1.125 4 E HN 0.438 nan 8.360 nan 0.000 0.521 5 H N -0.736 118.296 119.070 -0.063 0.000 2.980 5 H HA 0.516 5.068 4.556 -0.007 0.000 0.367 5 H C -1.339 173.890 175.328 -0.166 0.000 1.206 5 H CA -0.725 55.224 56.048 -0.164 0.000 1.126 5 H CB 1.998 31.723 29.762 -0.062 0.000 1.838 5 H HN -0.082 nan 8.280 nan 0.000 0.552 6 V N 3.365 123.190 119.914 -0.148 0.000 2.569 6 V HA 0.332 4.448 4.120 -0.008 0.000 0.301 6 V C -0.113 175.899 176.094 -0.136 0.000 1.044 6 V CA -0.503 61.730 62.300 -0.112 0.000 0.874 6 V CB 2.012 33.768 31.823 -0.111 0.000 1.002 6 V HN 0.518 nan 8.190 nan 0.000 0.424 7 I N 5.788 126.358 120.570 -0.001 0.000 2.378 7 I HA 0.541 4.707 4.170 -0.008 0.000 0.291 7 I C -0.724 175.379 176.117 -0.023 0.000 0.992 7 I CA -0.422 60.925 61.300 0.079 0.000 1.154 7 I CB 1.763 39.898 38.000 0.226 0.000 1.315 7 I HN 0.439 nan 8.210 nan 0.000 0.448 8 I N 5.957 126.470 120.570 -0.094 0.000 2.465 8 I HA 0.265 4.430 4.170 -0.008 0.000 0.291 8 I C -0.305 175.516 176.117 -0.492 0.000 1.014 8 I CA -0.568 60.599 61.300 -0.222 0.000 1.093 8 I CB 2.014 39.921 38.000 -0.155 0.000 1.267 8 I HN 0.548 nan 8.210 nan 0.000 0.431 9 Q N 5.822 125.214 119.800 -0.681 0.000 2.368 9 Q HA 0.673 5.008 4.340 -0.008 0.000 0.256 9 Q C -1.205 174.426 176.000 -0.615 0.000 0.980 9 Q CA -0.583 54.562 55.803 -1.098 0.000 0.887 9 Q CB 1.453 29.539 28.738 -1.086 0.000 1.221 9 Q HN 0.787 nan 8.270 nan 0.000 0.458 10 A N 4.710 127.212 122.820 -0.530 0.000 2.331 10 A HA 0.633 4.948 4.320 -0.008 0.000 0.320 10 A C -1.086 176.357 177.584 -0.234 0.000 1.138 10 A CA -0.575 51.305 52.037 -0.261 0.000 0.790 10 A CB 1.196 20.136 19.000 -0.100 0.000 1.206 10 A HN 0.842 nan 8.150 nan 0.000 0.470 11 E N 0.540 120.692 120.200 -0.080 0.000 2.340 11 E HA 0.687 5.032 4.350 -0.008 0.000 0.273 11 E C -1.446 175.277 176.600 0.204 0.000 0.891 11 E CA -0.519 55.886 56.400 0.009 0.000 0.757 11 E CB 2.602 32.325 29.700 0.039 0.000 1.231 11 E HN 0.695 nan 8.360 nan 0.000 0.439 12 F N -0.169 119.868 119.950 0.145 0.000 2.693 12 F HA 0.645 5.170 4.527 -0.004 0.000 0.309 12 F C -2.190 173.717 175.800 0.178 0.000 1.129 12 F CA -1.064 57.026 58.000 0.150 0.000 0.948 12 F CB 1.117 40.209 39.000 0.153 0.000 1.315 12 F HN 0.467 nan 8.300 nan 0.000 0.447 13 Y N 2.894 123.442 120.300 0.413 0.000 2.421 13 Y HA 0.731 5.274 4.550 -0.011 0.000 0.339 13 Y C -2.071 174.018 175.900 0.316 0.000 0.996 13 Y CA -1.232 57.029 58.100 0.268 0.000 1.046 13 Y CB 2.000 40.535 38.460 0.125 0.000 1.226 13 Y HN 0.952 nan 8.280 nan 0.000 0.445 14 L N 6.306 127.468 121.223 -0.101 0.000 2.362 14 L HA 0.622 4.957 4.340 -0.008 0.000 0.275 14 L C -1.672 175.156 176.870 -0.069 0.000 0.998 14 L CA -0.316 54.511 54.840 -0.021 0.000 0.820 14 L CB 1.347 43.384 42.059 -0.036 0.000 1.270 14 L HN 0.671 nan 8.230 nan 0.000 0.415 15 N N 4.722 123.456 118.700 0.058 0.000 2.384 15 N HA 0.606 5.341 4.740 -0.008 0.000 0.301 15 N C -2.175 173.348 175.510 0.022 0.000 1.133 15 N CA -1.402 51.695 53.050 0.078 0.000 0.853 15 N CB 1.853 40.425 38.487 0.142 0.000 1.241 15 N HN 0.481 nan 8.380 nan 0.000 0.502 16 P HA 0.202 nan 4.420 nan 0.000 0.257 16 P C -0.647 176.673 177.300 0.033 0.000 1.325 16 P CA 0.201 63.321 63.100 0.032 0.000 0.850 16 P CB 0.368 32.074 31.700 0.009 0.000 1.324 17 D N 0.524 120.936 120.400 0.019 0.000 2.312 17 D HA -0.093 4.542 4.640 -0.008 0.000 0.211 17 D C 0.575 176.864 176.300 -0.017 0.000 0.964 17 D CA 0.477 54.491 54.000 0.022 0.000 0.877 17 D CB -0.354 40.472 40.800 0.043 0.000 0.924 17 D HN 0.174 nan 8.370 nan 0.000 0.515 18 Q N -0.495 119.267 119.800 -0.063 0.000 2.451 18 Q HA -0.155 4.180 4.340 -0.008 0.000 0.305 18 Q C -0.822 174.997 176.000 -0.302 0.000 1.345 18 Q CA 0.283 56.023 55.803 -0.106 0.000 0.854 18 Q CB -2.087 26.721 28.738 0.116 0.000 1.162 18 Q HN 0.183 nan 8.270 nan 0.000 0.440 19 S N -0.378 115.039 115.700 -0.471 0.000 2.472 19 S HA 0.814 5.279 4.470 -0.008 0.000 0.303 19 S C 0.312 174.625 174.600 -0.478 0.000 1.099 19 S CA -0.143 57.884 58.200 -0.289 0.000 1.077 19 S CB 2.041 65.214 63.200 -0.044 0.000 1.031 19 S HN 0.469 nan 8.310 nan 0.000 0.487 20 G N 0.958 109.558 108.800 -0.334 0.000 2.619 20 G HA2 0.698 4.653 3.960 -0.008 0.000 0.296 20 G HA3 0.698 4.653 3.960 -0.008 0.000 0.296 20 G C -1.701 172.900 174.900 -0.499 0.000 1.334 20 G CA -0.516 44.357 45.100 -0.378 0.000 0.934 20 G HN 0.575 nan 8.290 nan 0.000 0.476 21 E N -0.369 119.401 120.200 -0.716 0.000 2.372 21 E HA 0.589 4.934 4.350 -0.008 0.000 0.279 21 E C -2.008 174.539 176.600 -0.089 0.000 0.946 21 E CA -0.655 55.491 56.400 -0.423 0.000 0.769 21 E CB 2.708 32.005 29.700 -0.671 0.000 1.230 21 E HN 0.312 nan 8.360 nan 0.000 0.442 25 D N 2.644 123.025 120.400 -0.031 0.000 2.498 25 D HA 0.404 5.039 4.640 -0.008 0.000 0.247 25 D C -1.790 174.600 176.300 0.151 0.000 1.070 25 D CA -0.194 53.842 54.000 0.060 0.000 0.842 25 D CB 2.076 42.872 40.800 -0.006 0.000 1.361 25 D HN 0.312 nan 8.370 nan 0.000 0.484 26 F N 3.054 123.033 119.950 0.049 0.000 2.499 26 F HA 0.245 4.767 4.527 -0.008 0.000 0.333 26 F C -0.119 175.706 175.800 0.042 0.000 1.138 26 F CA -0.725 57.295 58.000 0.033 0.000 0.945 26 F CB 0.850 39.853 39.000 0.006 0.000 1.181 26 F HN 0.238 nan 8.300 nan 0.000 0.435 27 D N 4.845 124.892 120.400 -0.588 0.000 2.692 27 D HA -0.203 4.432 4.640 -0.008 0.000 0.233 27 D C 1.306 177.565 176.300 -0.068 0.000 1.172 27 D CA 1.858 55.647 54.000 -0.351 0.000 0.636 27 D CB -0.972 39.571 40.800 -0.428 0.000 1.028 27 D HN 1.241 nan 8.370 nan 0.000 0.419 28 G N -0.702 108.092 108.800 -0.011 0.000 2.225 28 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.254 28 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.254 28 G C -0.050 174.940 174.900 0.150 0.000 0.988 28 G CA 0.413 45.557 45.100 0.073 0.000 0.625 28 G HN 0.498 nan 8.290 nan 0.000 0.527 29 D N 0.538 121.044 120.400 0.177 0.000 2.198 29 D HA 0.397 5.032 4.640 -0.008 0.000 0.247 29 D C -0.107 176.339 176.300 0.244 0.000 1.010 29 D CA -0.420 53.714 54.000 0.223 0.000 0.880 29 D CB 1.522 42.471 40.800 0.249 0.000 1.209 29 D HN 0.374 nan 8.370 nan 0.000 0.451 30 E N 2.064 122.408 120.200 0.240 0.000 2.259 30 E HA 0.103 4.448 4.350 -0.008 0.000 0.281 30 E C 0.648 177.450 176.600 0.336 0.000 1.037 30 E CA -0.286 56.253 56.400 0.232 0.000 0.854 30 E CB 0.797 30.625 29.700 0.212 0.000 1.051 30 E HN 0.424 nan 8.360 nan 0.000 0.409 31 I N 4.860 125.605 120.570 0.292 0.000 2.494 31 I HA 0.047 4.213 4.170 -0.008 0.000 0.250 31 I C 0.430 176.903 176.117 0.592 0.000 1.112 31 I CA 0.539 62.134 61.300 0.491 0.000 1.438 31 I CB -0.026 38.180 38.000 0.343 0.000 1.111 31 I HN 0.481 nan 8.210 nan 0.000 0.431 32 F N -0.479 119.598 119.950 0.212 0.000 2.944 32 F HA 0.473 4.998 4.527 -0.004 0.000 0.324 32 F C -1.184 174.654 175.800 0.064 0.000 1.151 32 F CA -1.340 56.649 58.000 -0.019 0.000 0.883 32 F CB 0.745 39.402 39.000 -0.572 0.000 1.341 32 F HN -0.008 nan 8.300 nan 0.000 0.456 33 H N 0.038 119.255 119.070 0.245 0.000 3.017 33 H HA 0.715 5.267 4.556 -0.005 0.000 0.346 33 H C -1.944 173.547 175.328 0.272 0.000 1.286 33 H CA -0.721 55.456 56.048 0.215 0.000 1.120 33 H CB 1.301 31.134 29.762 0.119 0.000 1.860 33 H HN 1.252 nan 8.280 nan 0.000 0.542 34 V N 0.804 120.917 119.914 0.332 0.000 2.459 34 V HA 0.295 4.410 4.120 -0.008 0.000 0.295 34 V C 0.055 176.279 176.094 0.217 0.000 1.029 34 V CA -0.495 61.899 62.300 0.157 0.000 0.874 34 V CB 1.271 33.202 31.823 0.181 0.000 0.985 34 V HN 0.893 nan 8.190 nan 0.000 0.438 38 K N 0.679 121.106 120.400 0.045 0.000 2.283 38 K HA -0.025 4.290 4.320 -0.008 0.000 0.202 38 K C -0.355 176.258 176.600 0.021 0.000 1.048 38 K CA 1.008 57.314 56.287 0.031 0.000 0.948 38 K CB -0.082 32.437 32.500 0.031 0.000 0.742 38 K HN 0.345 nan 8.250 nan 0.000 0.458 39 K N 1.555 121.972 120.400 0.028 0.000 3.419 39 K HA -0.183 4.132 4.320 -0.008 0.000 0.272 39 K C -0.737 175.862 176.600 -0.003 0.000 0.973 39 K CA 1.179 57.475 56.287 0.015 0.000 0.749 39 K CB -1.984 30.518 32.500 0.004 0.000 1.403 39 K HN 0.676 nan 8.250 nan 0.000 0.456 40 E N -1.569 118.629 120.200 -0.003 0.000 2.356 40 E HA 0.424 4.769 4.350 -0.008 0.000 0.275 40 E C -0.958 175.603 176.600 -0.065 0.000 0.904 40 E CA -1.018 55.365 56.400 -0.029 0.000 0.757 40 E CB 1.305 30.992 29.700 -0.022 0.000 1.232 40 E HN -0.028 nan 8.360 nan 0.000 0.442 41 T N 1.589 116.078 114.554 -0.108 0.000 2.814 41 T HA 0.243 4.588 4.350 -0.008 0.000 0.297 41 T C -0.306 174.168 174.700 -0.377 0.000 0.956 41 T CA -0.332 61.604 62.100 -0.274 0.000 1.123 41 T CB 0.548 69.175 68.868 -0.401 0.000 0.902 41 T HN 0.301 nan 8.240 nan 0.000 0.528 42 V N 4.795 124.417 119.914 -0.487 0.000 2.334 42 V HA 0.298 4.413 4.120 -0.008 0.000 0.281 42 V C -0.495 175.394 176.094 -0.341 0.000 1.016 42 V CA -1.206 60.851 62.300 -0.404 0.000 0.832 42 V CB 0.500 31.992 31.823 -0.552 0.000 0.999 42 V HN 0.854 nan 8.190 nan 0.000 0.439 43 W N 3.945 125.247 121.300 0.004 0.000 2.266 43 W HA 0.458 5.110 4.660 -0.014 0.000 0.317 43 W C 1.471 177.998 176.519 0.013 0.000 1.310 43 W CA -0.489 56.912 57.345 0.093 0.000 1.207 43 W CB 0.484 29.976 29.460 0.054 0.000 1.199 43 W HN 0.449 nan 8.180 nan 0.000 0.544 44 R N 1.520 122.188 120.500 0.280 0.000 2.083 44 R HA -0.055 4.281 4.340 -0.008 0.000 0.237 44 R C 0.222 176.423 176.300 -0.164 0.000 1.137 44 R CA 1.504 57.666 56.100 0.104 0.000 0.951 44 R CB -0.471 29.955 30.300 0.210 0.000 0.851 44 R HN 0.312 nan 8.270 nan 0.000 0.434 45 L N 1.577 122.431 121.223 -0.616 0.000 2.325 45 L HA 0.194 4.530 4.340 -0.008 0.000 0.281 45 L C 1.183 177.749 176.870 -0.506 0.000 1.004 45 L CA -0.185 54.214 54.840 -0.736 0.000 0.823 45 L CB 1.450 42.752 42.059 -1.263 0.000 1.236 45 L HN 0.356 nan 8.230 nan 0.000 0.415 46 E N 2.818 122.881 120.200 -0.228 0.000 2.169 46 E HA -0.289 4.057 4.350 -0.008 0.000 0.202 46 E C 0.936 177.417 176.600 -0.199 0.000 1.016 46 E CA 2.392 58.710 56.400 -0.137 0.000 0.817 46 E CB 0.111 29.751 29.700 -0.100 0.000 0.736 46 E HN 0.745 nan 8.360 nan 0.000 0.462 47 E N 0.806 120.906 120.200 -0.168 0.000 2.058 47 E HA -0.199 4.146 4.350 -0.008 0.000 0.194 47 E C 2.115 178.664 176.600 -0.084 0.000 0.997 47 E CA 1.587 57.949 56.400 -0.063 0.000 0.801 47 E CB -0.717 29.132 29.700 0.250 0.000 0.746 47 E HN 0.432 nan 8.360 nan 0.000 0.450 48 F N 1.376 121.236 119.950 -0.149 0.000 2.085 48 F HA -0.242 4.279 4.527 -0.009 0.000 0.299 48 F C 2.657 177.819 175.800 -1.064 0.000 1.096 48 F CA 0.495 58.313 58.000 -0.305 0.000 1.227 48 F CB -0.734 38.245 39.000 -0.034 0.000 0.983 48 F HN 0.211 nan 8.300 nan 0.000 0.482 49 G N 0.181 108.222 108.800 -1.265 0.000 2.470 49 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.220 49 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.220 49 G C 1.576 175.969 174.900 -0.846 0.000 1.121 49 G CA 0.256 44.399 45.100 -1.594 0.000 0.766 49 G HN 0.315 nan 8.290 nan 0.000 0.553 50 R N -0.905 119.073 120.500 -0.871 0.000 2.236 50 R HA 0.107 4.443 4.340 -0.008 0.000 0.208 50 R C 1.256 176.982 176.300 -0.956 0.000 1.036 50 R CA 0.616 56.163 56.100 -0.923 0.000 1.001 50 R CB -0.089 29.523 30.300 -1.147 0.000 0.896 50 R HN 0.485 nan 8.270 nan 0.000 0.464 51 F N -0.918 118.866 119.950 -0.277 0.000 2.727 51 F HA 0.422 4.947 4.527 -0.004 0.000 0.302 51 F C 0.790 176.455 175.800 -0.226 0.000 1.107 51 F CA -0.559 57.313 58.000 -0.213 0.000 1.277 51 F CB 0.391 39.282 39.000 -0.181 0.000 1.079 51 F HN -0.142 nan 8.300 nan 0.000 0.594 52 A N -0.207 122.456 122.820 -0.262 0.000 2.524 52 A HA 0.864 5.179 4.320 -0.008 0.000 0.286 52 A C -0.593 176.937 177.584 -0.090 0.000 1.203 52 A CA -0.129 51.819 52.037 -0.150 0.000 0.736 52 A CB 1.167 20.127 19.000 -0.066 0.000 1.322 52 A HN 0.099 nan 8.150 nan 0.000 0.424 53 S N -0.972 114.849 115.700 0.202 0.000 2.570 53 S HA 0.787 5.252 4.470 -0.008 0.000 0.270 53 S C -1.346 173.409 174.600 0.258 0.000 1.149 53 S CA -0.500 57.885 58.200 0.309 0.000 0.837 53 S CB 1.409 64.673 63.200 0.107 0.000 1.124 53 S HN 1.805 nan 8.310 nan 0.000 0.465 54 F N 1.166 121.072 119.950 -0.074 0.000 2.574 54 F HA 0.634 5.157 4.527 -0.008 0.000 0.313 54 F C -0.801 174.889 175.800 -0.183 0.000 1.130 54 F CA -0.549 57.301 58.000 -0.250 0.000 0.936 54 F CB 1.941 40.521 39.000 -0.701 0.000 1.219 54 F HN 0.765 nan 8.300 nan 0.000 0.445 55 E N 4.724 124.358 120.200 -0.943 0.000 2.003 55 E HA 0.423 4.768 4.350 -0.008 0.000 0.279 55 E C 0.761 176.815 176.600 -0.910 0.000 1.132 55 E CA 0.486 56.469 56.400 -0.696 0.000 0.888 55 E CB 0.912 30.318 29.700 -0.490 0.000 1.056 55 E HN 0.724 nan 8.360 nan 0.000 0.399 56 A N 4.863 127.422 122.820 -0.434 0.000 1.958 56 A HA -0.317 3.998 4.320 -0.008 0.000 0.221 56 A C 1.782 179.240 177.584 -0.209 0.000 1.178 56 A CA 1.976 53.904 52.037 -0.181 0.000 0.642 56 A CB -0.483 18.476 19.000 -0.068 0.000 0.816 56 A HN 0.785 nan 8.150 nan 0.000 0.453 57 Q N -0.986 118.680 119.800 -0.223 0.000 2.308 57 Q HA -0.167 4.168 4.340 -0.008 0.000 0.209 57 Q C 2.061 177.954 176.000 -0.179 0.000 0.985 57 Q CA 1.056 56.760 55.803 -0.165 0.000 0.881 57 Q CB -0.485 28.170 28.738 -0.138 0.000 0.917 57 Q HN 0.738 nan 8.270 nan 0.000 0.443 58 G N 0.671 109.302 108.800 -0.282 0.000 2.422 58 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.218 58 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.218 58 G C 1.470 176.256 174.900 -0.189 0.000 1.140 58 G CA 0.685 45.666 45.100 -0.199 0.000 0.775 58 G HN 0.417 nan 8.290 nan 0.000 0.545 59 A N 0.433 123.058 122.820 -0.325 0.000 1.930 59 A HA 0.123 4.438 4.320 -0.008 0.000 0.217 59 A C 2.296 179.764 177.584 -0.193 0.000 1.175 59 A CA 1.511 53.182 52.037 -0.611 0.000 0.627 59 A CB -0.356 18.248 19.000 -0.661 0.000 0.815 59 A HN 0.416 nan 8.150 nan 0.000 0.443 60 L N -0.073 121.083 121.223 -0.111 0.000 2.017 60 L HA -0.062 4.273 4.340 -0.008 0.000 0.208 60 L C 2.631 179.487 176.870 -0.023 0.000 1.073 60 L CA 2.229 57.045 54.840 -0.040 0.000 0.745 60 L CB -0.916 41.120 42.059 -0.038 0.000 0.894 60 L HN 0.332 nan 8.230 nan 0.000 0.432 61 A N -0.448 122.352 122.820 -0.033 0.000 1.883 61 A HA -0.252 4.063 4.320 -0.008 0.000 0.217 61 A C 2.132 179.729 177.584 0.022 0.000 1.186 61 A CA 2.031 54.064 52.037 -0.008 0.000 0.624 61 A CB -0.925 18.071 19.000 -0.007 0.000 0.822 61 A HN 0.584 nan 8.150 nan 0.000 0.444 62 N N 0.046 118.776 118.700 0.051 0.000 2.058 62 N HA -0.112 4.623 4.740 -0.008 0.000 0.191 62 N C 1.540 177.121 175.510 0.118 0.000 1.037 62 N CA 1.525 54.651 53.050 0.126 0.000 0.848 62 N CB -0.328 38.322 38.487 0.272 0.000 1.021 62 N HN 0.350 nan 8.380 nan 0.000 0.422 63 I N 1.080 121.723 120.570 0.123 0.000 2.264 63 I HA -0.225 3.940 4.170 -0.008 0.000 0.248 63 I C 2.145 178.268 176.117 0.009 0.000 1.111 63 I CA 0.938 62.310 61.300 0.119 0.000 1.382 63 I CB -1.535 36.550 38.000 0.141 0.000 1.060 63 I HN 0.080 nan 8.210 nan 0.000 0.418 64 A N 0.506 123.320 122.820 -0.010 0.000 1.883 64 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 64 A C 2.517 180.053 177.584 -0.080 0.000 1.186 64 A CA 2.080 54.079 52.037 -0.063 0.000 0.624 64 A CB -0.964 18.017 19.000 -0.033 0.000 0.822 64 A HN 0.265 nan 8.150 nan 0.000 0.444 65 V N 0.568 120.466 119.914 -0.028 0.000 2.427 65 V HA -0.206 3.909 4.120 -0.008 0.000 0.248 65 V C 2.093 178.168 176.094 -0.032 0.000 1.051 65 V CA 2.071 64.358 62.300 -0.021 0.000 1.048 65 V CB -0.860 30.971 31.823 0.013 0.000 0.666 65 V HN 0.487 nan 8.190 nan 0.000 0.456 66 D N 0.295 120.689 120.400 -0.009 0.000 2.104 66 D HA -0.213 4.422 4.640 -0.008 0.000 0.194 66 D C 2.118 178.369 176.300 -0.083 0.000 0.994 66 D CA 1.616 55.626 54.000 0.017 0.000 0.830 66 D CB -0.228 40.637 40.800 0.109 0.000 0.959 66 D HN 0.437 nan 8.370 nan 0.000 0.452 67 K N 0.716 120.917 120.400 -0.331 0.000 2.032 67 K HA -0.130 4.186 4.320 -0.008 0.000 0.209 67 K C 2.046 178.484 176.600 -0.271 0.000 1.048 67 K CA 1.452 57.338 56.287 -0.668 0.000 0.927 67 K CB -0.105 31.773 32.500 -1.036 0.000 0.712 67 K HN 0.037 nan 8.250 nan 0.000 0.441 68 A N 1.526 124.241 122.820 -0.176 0.000 1.940 68 A HA -0.191 4.125 4.320 -0.008 0.000 0.219 68 A C 1.796 179.349 177.584 -0.053 0.000 1.176 68 A CA 1.829 53.812 52.037 -0.090 0.000 0.631 68 A CB -0.622 18.340 19.000 -0.063 0.000 0.814 68 A HN 0.415 nan 8.150 nan 0.000 0.446 69 N N -0.082 118.594 118.700 -0.040 0.000 2.216 69 N HA -0.069 4.666 4.740 -0.008 0.000 0.183 69 N C 1.673 177.182 175.510 -0.002 0.000 1.017 69 N CA 0.933 53.975 53.050 -0.014 0.000 0.861 69 N CB -0.453 38.036 38.487 0.002 0.000 0.986 69 N HN 0.514 nan 8.380 nan 0.000 0.428 70 L N 1.360 122.594 121.223 0.017 0.000 2.083 70 L HA -0.133 4.202 4.340 -0.008 0.000 0.209 70 L C 2.228 179.113 176.870 0.026 0.000 1.083 70 L CA 1.521 56.395 54.840 0.057 0.000 0.752 70 L CB -0.181 41.971 42.059 0.155 0.000 0.899 70 L HN 0.246 nan 8.230 nan 0.000 0.433 71 E N 0.255 120.461 120.200 0.009 0.000 2.028 71 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 71 E C 1.266 177.848 176.600 -0.032 0.000 0.988 71 E CA 0.509 56.912 56.400 0.004 0.000 0.799 71 E CB -0.038 29.666 29.700 0.006 0.000 0.755 71 E HN 0.434 nan 8.360 nan 0.000 0.447 75 K N 1.678 121.791 120.400 -0.478 0.000 2.025 75 K HA 0.050 4.366 4.320 -0.008 0.000 0.207 75 K C 2.327 178.726 176.600 -0.336 0.000 1.049 75 K CA 1.371 57.301 56.287 -0.595 0.000 0.933 75 K CB -0.002 32.336 32.500 -0.270 0.000 0.714 75 K HN 0.135 nan 8.250 nan 0.000 0.438 76 R N 0.546 120.930 120.500 -0.195 0.000 2.127 76 R HA -0.106 4.229 4.340 -0.008 0.000 0.238 76 R C 1.987 178.217 176.300 -0.117 0.000 1.134 76 R CA 1.859 57.888 56.100 -0.119 0.000 0.975 76 R CB -0.250 30.002 30.300 -0.080 0.000 0.865 76 R HN 0.346 nan 8.270 nan 0.000 0.447 77 S N 0.015 115.625 115.700 -0.150 0.000 2.603 77 S HA -0.050 4.415 4.470 -0.008 0.000 0.220 77 S C 0.586 175.120 174.600 -0.109 0.000 0.967 77 S CA 0.350 58.484 58.200 -0.110 0.000 0.920 77 S CB -0.067 63.073 63.200 -0.100 0.000 0.773 77 S HN 0.518 nan 8.310 nan 0.000 0.529 78 N N 0.647 119.244 118.700 -0.172 0.000 2.783 78 N HA -0.228 4.507 4.740 -0.008 0.000 0.247 78 N C -1.088 174.430 175.510 0.014 0.000 1.089 78 N CA 0.910 53.916 53.050 -0.073 0.000 0.690 78 N CB -2.130 36.363 38.487 0.010 0.000 0.991 78 N HN 0.635 nan 8.380 nan 0.000 0.552 79 Y N -2.698 117.598 120.300 -0.006 0.000 3.389 79 Y HA -0.269 4.276 4.550 -0.009 0.000 0.213 79 Y C 0.649 176.541 175.900 -0.013 0.000 1.272 79 Y CA 1.248 59.342 58.100 -0.009 0.000 1.444 79 Y CB -2.450 36.003 38.460 -0.012 0.000 1.445 79 Y HN 0.147 nan 8.280 nan 0.000 0.583 80 T N 3.288 117.857 114.554 0.025 0.000 2.737 80 T HA 0.290 4.635 4.350 -0.008 0.000 0.296 80 T C -1.194 173.516 174.700 0.017 0.000 0.922 80 T CA -0.935 61.178 62.100 0.022 0.000 1.079 80 T CB 0.846 69.712 68.868 -0.004 0.000 0.892 80 T HN 0.180 nan 8.240 nan 0.000 0.514 81 P HA 0.377 nan 4.420 nan 0.000 0.276 81 P C -0.100 177.200 177.300 0.000 0.000 1.252 81 P CA -0.750 62.353 63.100 0.006 0.000 0.802 81 P CB 1.161 32.855 31.700 -0.010 0.000 1.035 82 I N 0.412 120.981 120.570 -0.002 0.000 2.638 82 I HA 0.079 4.244 4.170 -0.008 0.000 0.286 82 I C 0.006 176.135 176.117 0.021 0.000 1.088 82 I CA -0.092 61.216 61.300 0.014 0.000 1.397 82 I CB 0.871 38.886 38.000 0.026 0.000 1.414 82 I HN 0.306 nan 8.210 nan 0.000 0.566 83 T N 6.512 121.087 114.554 0.035 0.000 2.780 83 T HA 0.215 4.560 4.350 -0.008 0.000 0.294 83 T C -0.036 174.717 174.700 0.088 0.000 0.949 83 T CA -0.575 61.552 62.100 0.046 0.000 1.074 83 T CB 0.141 69.031 68.868 0.038 0.000 0.910 83 T HN 0.480 nan 8.240 nan 0.000 0.501 84 N N 2.213 120.983 118.700 0.117 0.000 2.513 84 N HA 0.212 4.947 4.740 -0.008 0.000 0.268 84 N C -0.747 174.877 175.510 0.190 0.000 1.180 84 N CA -0.069 53.108 53.050 0.212 0.000 0.948 84 N CB 1.085 39.724 38.487 0.253 0.000 1.083 84 N HN 0.276 nan 8.380 nan 0.000 0.455 85 V N 4.944 124.994 119.914 0.226 0.000 2.409 85 V HA 0.285 4.400 4.120 -0.008 0.000 0.290 85 V C -1.983 174.166 176.094 0.091 0.000 1.017 85 V CA -1.645 60.732 62.300 0.128 0.000 0.841 85 V CB 2.022 33.891 31.823 0.077 0.000 1.003 85 V HN 0.574 nan 8.190 nan 0.000 0.426 86 P HA 0.199 nan 4.420 nan 0.000 0.268 86 P C -2.685 174.569 177.300 -0.078 0.000 1.208 86 P CA -0.926 62.154 63.100 -0.033 0.000 0.777 86 P CB 0.376 32.085 31.700 0.015 0.000 0.875 87 P HA 0.275 nan 4.420 nan 0.000 0.280 87 P C -0.808 176.460 177.300 -0.054 0.000 1.272 87 P CA -0.288 62.762 63.100 -0.083 0.000 0.819 87 P CB 0.999 32.467 31.700 -0.387 0.000 1.122 88 E N 0.246 120.441 120.200 -0.009 0.000 2.155 88 E HA 0.409 4.754 4.350 -0.008 0.000 0.264 88 E C -1.370 175.218 176.600 -0.019 0.000 0.886 88 E CA -0.818 55.572 56.400 -0.016 0.000 0.752 88 E CB 1.126 30.824 29.700 -0.004 0.000 1.133 88 E HN 0.072 nan 8.360 nan 0.000 0.414 89 V N 3.894 123.789 119.914 -0.031 0.000 2.435 89 V HA 0.467 4.582 4.120 -0.008 0.000 0.290 89 V C -0.091 176.026 176.094 0.039 0.000 1.030 89 V CA -0.502 61.786 62.300 -0.019 0.000 0.881 89 V CB 1.781 33.555 31.823 -0.081 0.000 0.983 89 V HN 0.744 nan 8.190 nan 0.000 0.445 90 T N 3.781 118.409 114.554 0.124 0.000 2.893 90 T HA 0.657 5.002 4.350 -0.008 0.000 0.293 90 T C -0.823 174.097 174.700 0.368 0.000 1.027 90 T CA -0.402 61.810 62.100 0.186 0.000 0.988 90 T CB 1.949 70.853 68.868 0.060 0.000 1.043 90 T HN 0.365 nan 8.240 nan 0.000 0.461 91 V N 4.812 124.915 119.914 0.315 0.000 2.588 91 V HA 0.829 4.944 4.120 -0.008 0.000 0.304 91 V C -1.092 175.195 176.094 0.322 0.000 1.042 91 V CA -0.853 61.631 62.300 0.306 0.000 0.877 91 V CB 1.288 33.256 31.823 0.241 0.000 0.996 91 V HN 0.806 nan 8.190 nan 0.000 0.425 92 L N 1.878 123.254 121.223 0.255 0.000 2.775 92 L HA 0.858 5.194 4.340 -0.008 0.000 0.263 92 L C -0.119 176.761 176.870 0.018 0.000 1.017 92 L CA -0.612 54.339 54.840 0.186 0.000 0.891 92 L CB 1.562 43.832 42.059 0.350 0.000 1.482 92 L HN 0.647 nan 8.230 nan 0.000 0.410 93 T N -2.475 112.072 114.554 -0.011 0.000 2.849 93 T HA 0.287 4.633 4.350 -0.008 0.000 0.284 93 T C 0.711 175.466 174.700 0.092 0.000 1.004 93 T CA 0.469 62.558 62.100 -0.018 0.000 1.021 93 T CB 0.834 69.732 68.868 0.050 0.000 1.013 93 T HN 0.892 nan 8.240 nan 0.000 0.527 94 N N 0.608 119.348 118.700 0.067 0.000 2.223 94 N HA -0.050 4.685 4.740 -0.008 0.000 0.185 94 N C 0.301 175.856 175.510 0.076 0.000 1.016 94 N CA 1.154 54.242 53.050 0.064 0.000 0.863 94 N CB 0.115 38.609 38.487 0.011 0.000 0.983 94 N HN 0.891 nan 8.380 nan 0.000 0.429 95 S N -1.997 113.754 115.700 0.086 0.000 2.615 95 S HA 0.447 4.912 4.470 -0.008 0.000 0.269 95 S C -3.058 171.618 174.600 0.126 0.000 1.161 95 S CA -1.396 56.858 58.200 0.091 0.000 0.817 95 S CB 1.460 64.694 63.200 0.058 0.000 1.131 95 S HN -0.020 nan 8.310 nan 0.000 0.467 96 P HA 0.177 nan 4.420 nan 0.000 0.262 96 P C 0.356 177.769 177.300 0.189 0.000 1.182 96 P CA -0.053 63.142 63.100 0.158 0.000 0.761 96 P CB 0.104 31.875 31.700 0.117 0.000 0.795 97 V N 0.986 121.078 119.914 0.296 0.000 3.003 97 V HA 0.441 4.557 4.120 -0.008 0.000 0.305 97 V C 0.216 176.559 176.094 0.414 0.000 1.078 97 V CA -0.296 62.242 62.300 0.397 0.000 1.083 97 V CB 0.151 32.425 31.823 0.751 0.000 1.039 97 V HN 0.539 nan 8.190 nan 0.000 0.481 98 E N 1.868 122.249 120.200 0.302 0.000 2.415 98 E HA 0.418 4.763 4.350 -0.008 0.000 0.302 98 E C -1.548 175.037 176.600 -0.024 0.000 0.907 98 E CA -0.886 55.648 56.400 0.223 0.000 0.798 98 E CB 1.620 31.395 29.700 0.126 0.000 1.315 98 E HN 0.689 nan 8.360 nan 0.000 0.396 99 L N 2.423 123.541 121.223 -0.175 0.000 2.581 99 L HA -0.016 4.319 4.340 -0.008 0.000 0.299 99 L C 1.201 177.977 176.870 -0.156 0.000 1.261 99 L CA 0.413 55.066 54.840 -0.312 0.000 0.866 99 L CB -0.290 41.617 42.059 -0.253 0.000 1.113 99 L HN 0.653 nan 8.230 nan 0.000 0.514 100 R N -0.886 119.513 120.500 -0.167 0.000 3.994 100 R HA -0.157 4.178 4.340 -0.008 0.000 0.403 100 R C -0.598 175.633 176.300 -0.114 0.000 1.126 100 R CA 1.148 57.178 56.100 -0.116 0.000 1.143 100 R CB -1.559 28.698 30.300 -0.072 0.000 1.695 100 R HN 0.718 nan 8.270 nan 0.000 0.555 101 E N 0.411 120.524 120.200 -0.144 0.000 2.141 101 E HA 0.337 4.682 4.350 -0.008 0.000 0.259 101 E C -2.450 174.029 176.600 -0.202 0.000 0.883 101 E CA -2.404 53.920 56.400 -0.127 0.000 0.744 101 E CB 1.318 30.975 29.700 -0.072 0.000 1.150 101 E HN -0.052 nan 8.360 nan 0.000 0.420 102 P HA -0.025 nan 4.420 nan 0.000 0.261 102 P C -0.120 177.040 177.300 -0.234 0.000 1.183 102 P CA 0.561 63.523 63.100 -0.230 0.000 0.761 102 P CB 0.557 32.169 31.700 -0.147 0.000 0.785 103 N N 1.928 120.414 118.700 -0.357 0.000 2.831 103 N HA 0.521 5.256 4.740 -0.008 0.000 0.276 103 N C -1.789 173.694 175.510 -0.044 0.000 1.416 103 N CA -0.538 52.387 53.050 -0.208 0.000 0.799 103 N CB 1.926 40.281 38.487 -0.220 0.000 1.554 103 N HN -0.076 nan 8.380 nan 0.000 0.541 104 V N 1.828 121.789 119.914 0.078 0.000 2.588 104 V HA 0.453 4.568 4.120 -0.008 0.000 0.304 104 V C -0.554 175.519 176.094 -0.034 0.000 1.042 104 V CA -0.763 61.565 62.300 0.046 0.000 0.877 104 V CB 1.755 33.550 31.823 -0.048 0.000 0.996 104 V HN 0.463 nan 8.190 nan 0.000 0.425 105 L N 5.693 126.728 121.223 -0.314 0.000 2.292 105 L HA 0.583 4.918 4.340 -0.008 0.000 0.284 105 L C -0.326 176.425 176.870 -0.198 0.000 1.065 105 L CA 0.109 54.618 54.840 -0.553 0.000 0.806 105 L CB 1.040 42.392 42.059 -1.178 0.000 1.175 105 L HN 0.481 nan 8.230 nan 0.000 0.431 106 I N 3.863 124.406 120.570 -0.045 0.000 2.406 106 I HA 0.262 4.428 4.170 -0.008 0.000 0.290 106 I C -0.676 175.373 176.117 -0.114 0.000 0.999 106 I CA -0.490 60.777 61.300 -0.056 0.000 1.124 106 I CB 1.713 39.566 38.000 -0.246 0.000 1.289 106 I HN 0.509 nan 8.210 nan 0.000 0.441 107 c N 7.758 126.295 118.600 -0.105 0.000 2.251 107 c HA 0.530 5.095 4.570 -0.008 0.000 0.323 107 c C -0.282 173.642 174.090 -0.277 0.000 1.241 107 c CA -0.648 55.566 56.329 -0.192 0.000 1.601 107 c CB -0.971 41.250 42.510 -0.481 0.000 2.251 107 c HN 0.563 nan 8.230 nan 0.000 0.488 108 F N 7.219 127.138 119.950 -0.052 0.000 2.411 108 F HA 0.543 5.066 4.527 -0.007 0.000 0.355 108 F C 0.533 176.221 175.800 -0.187 0.000 1.117 108 F CA -0.713 57.195 58.000 -0.154 0.000 1.139 108 F CB 0.535 39.496 39.000 -0.064 0.000 1.120 108 F HN 0.256 nan 8.300 nan 0.000 0.493 109 I N 3.185 123.707 120.570 -0.080 0.000 2.355 109 I HA 0.350 4.516 4.170 -0.008 0.000 0.288 109 I C -0.608 175.595 176.117 0.143 0.000 0.999 109 I CA -0.446 60.813 61.300 -0.069 0.000 1.163 109 I CB 1.128 38.988 38.000 -0.233 0.000 1.316 109 I HN 0.537 nan 8.210 nan 0.000 0.454 110 D N 5.145 125.662 120.400 0.194 0.000 2.552 110 D HA 0.382 5.018 4.640 -0.008 0.000 0.239 110 D C -0.532 175.905 176.300 0.227 0.000 1.139 110 D CA -0.483 53.633 54.000 0.193 0.000 0.914 110 D CB 1.872 42.699 40.800 0.045 0.000 1.461 110 D HN 0.397 nan 8.370 nan 0.000 0.462 111 K N 0.758 121.185 120.400 0.045 0.000 3.278 111 K HA -0.199 4.117 4.320 -0.008 0.000 0.270 111 K C -0.671 175.942 176.600 0.022 0.000 0.955 111 K CA 0.749 57.019 56.287 -0.028 0.000 0.723 111 K CB -1.878 30.613 32.500 -0.015 0.000 1.382 111 K HN 0.365 nan 8.250 nan 0.000 0.461 112 F N -2.892 117.030 119.950 -0.047 0.000 2.650 112 F HA 0.846 5.368 4.527 -0.009 0.000 0.320 112 F C -0.242 175.603 175.800 0.075 0.000 1.091 112 F CA -0.987 56.948 58.000 -0.108 0.000 0.962 112 F CB 2.404 41.185 39.000 -0.365 0.000 1.363 112 F HN -0.125 nan 8.300 nan 0.000 0.482 113 T N 1.510 116.202 114.554 0.230 0.000 2.907 113 T HA 0.420 4.765 4.350 -0.008 0.000 0.344 113 T C -3.211 171.767 174.700 0.462 0.000 1.675 113 T CA -1.077 61.209 62.100 0.310 0.000 1.076 113 T CB 1.885 70.862 68.868 0.182 0.000 1.483 113 T HN 0.656 nan 8.240 nan 0.000 0.487 114 P HA 0.306 nan 4.420 nan 0.000 0.273 114 P C -2.634 174.645 177.300 -0.036 0.000 1.250 114 P CA -1.296 61.877 63.100 0.121 0.000 0.793 114 P CB -0.325 31.432 31.700 0.095 0.000 1.011 115 P HA 0.104 nan 4.420 nan 0.000 0.235 115 P C -0.757 175.812 177.300 -1.218 0.000 1.765 115 P CA 0.232 62.509 63.100 -1.372 0.000 1.034 115 P CB -0.260 29.840 31.700 -2.666 0.000 1.984 116 V N 2.545 122.189 119.914 -0.449 0.000 2.655 116 V HA 0.404 4.519 4.120 -0.008 0.000 0.301 116 V C -0.346 175.579 176.094 -0.282 0.000 1.082 116 V CA -0.748 61.349 62.300 -0.337 0.000 0.899 116 V CB 2.717 34.282 31.823 -0.431 0.000 1.014 116 V HN 0.143 nan 8.190 nan 0.000 0.429 117 V N 4.500 124.370 119.914 -0.073 0.000 3.120 117 V HA 0.655 4.770 4.120 -0.008 0.000 0.303 117 V C -1.464 174.533 176.094 -0.162 0.000 1.238 117 V CA -0.550 61.646 62.300 -0.173 0.000 1.008 117 V CB 2.759 34.489 31.823 -0.155 0.000 1.064 117 V HN 0.988 nan 8.190 nan 0.000 0.434 118 N N 3.527 122.086 118.700 -0.235 0.000 2.417 118 N HA 0.686 5.421 4.740 -0.008 0.000 0.274 118 N C -1.537 173.807 175.510 -0.277 0.000 0.987 118 N CA -0.280 52.647 53.050 -0.204 0.000 0.912 118 N CB 1.886 40.262 38.487 -0.185 0.000 1.177 118 N HN 0.474 nan 8.380 nan 0.000 0.490 119 V N 2.563 122.271 119.914 -0.344 0.000 2.487 119 V HA 0.596 4.712 4.120 -0.008 0.000 0.298 119 V C -0.288 175.517 176.094 -0.481 0.000 1.028 119 V CA -0.697 61.262 62.300 -0.568 0.000 0.860 119 V CB 1.419 32.571 31.823 -1.118 0.000 0.991 119 V HN 0.861 nan 8.190 nan 0.000 0.427 120 T N 0.250 114.552 114.554 -0.420 0.000 2.886 120 T HA 0.627 4.973 4.350 -0.008 0.000 0.292 120 T C -1.133 173.419 174.700 -0.248 0.000 1.012 120 T CA -0.625 61.331 62.100 -0.240 0.000 0.982 120 T CB 1.247 70.044 68.868 -0.118 0.000 1.018 120 T HN 0.453 nan 8.240 nan 0.000 0.451 121 W N 2.003 123.254 121.300 -0.081 0.000 2.365 121 W HA 0.666 5.320 4.660 -0.010 0.000 0.316 121 W C -0.357 176.167 176.519 0.010 0.000 1.164 121 W CA -1.013 56.307 57.345 -0.042 0.000 1.204 121 W CB 1.112 30.552 29.460 -0.034 0.000 1.213 121 W HN 0.451 nan 8.180 nan 0.000 0.539 122 L N 3.643 125.051 121.223 0.308 0.000 2.362 122 L HA 0.552 4.888 4.340 -0.008 0.000 0.275 122 L C -0.140 176.886 176.870 0.260 0.000 0.998 122 L CA -1.199 53.765 54.840 0.207 0.000 0.820 122 L CB 2.004 44.122 42.059 0.098 0.000 1.270 122 L HN 0.364 nan 8.230 nan 0.000 0.415 123 R N 4.024 124.632 120.500 0.179 0.000 2.320 123 R HA 0.304 4.639 4.340 -0.008 0.000 0.319 123 R C -0.323 175.981 176.300 0.006 0.000 0.969 123 R CA -0.303 55.842 56.100 0.075 0.000 0.857 123 R CB 0.425 30.791 30.300 0.111 0.000 1.160 123 R HN 0.718 nan 8.270 nan 0.000 0.491 124 N N 3.172 121.855 118.700 -0.027 0.000 2.747 124 N HA -0.202 4.533 4.740 -0.008 0.000 0.249 124 N C 0.545 176.067 175.510 0.020 0.000 1.107 124 N CA 1.553 54.600 53.050 -0.005 0.000 0.707 124 N CB -1.094 37.381 38.487 -0.020 0.000 1.054 124 N HN 1.067 nan 8.380 nan 0.000 0.555 125 G N -1.827 106.992 108.800 0.032 0.000 2.217 125 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.246 125 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.246 125 G C 0.017 174.935 174.900 0.031 0.000 0.990 125 G CA 0.801 45.916 45.100 0.025 0.000 0.627 125 G HN 0.424 nan 8.290 nan 0.000 0.522 126 K N 1.495 121.920 120.400 0.042 0.000 2.185 126 K HA 0.604 4.920 4.320 -0.008 0.000 0.269 126 K C -2.505 174.139 176.600 0.074 0.000 0.987 126 K CA -2.263 54.052 56.287 0.048 0.000 0.865 126 K CB 1.499 34.024 32.500 0.041 0.000 1.090 126 K HN 0.010 nan 8.250 nan 0.000 0.450 127 P HA -0.028 nan 4.420 nan 0.000 0.262 127 P C -0.907 176.456 177.300 0.106 0.000 1.182 127 P CA -0.057 63.095 63.100 0.088 0.000 0.761 127 P CB 0.558 32.294 31.700 0.059 0.000 0.795 128 V N 4.013 124.016 119.914 0.149 0.000 2.487 128 V HA 0.275 4.390 4.120 -0.008 0.000 0.298 128 V C 0.731 176.900 176.094 0.126 0.000 1.028 128 V CA 0.033 62.410 62.300 0.129 0.000 0.860 128 V CB 1.825 33.733 31.823 0.143 0.000 0.991 128 V HN 0.523 nan 8.190 nan 0.000 0.427 129 T N 0.801 115.406 114.554 0.084 0.000 2.954 129 T HA 0.033 4.378 4.350 -0.008 0.000 0.252 129 T C 0.791 175.518 174.700 0.045 0.000 0.983 129 T CA 0.137 62.287 62.100 0.083 0.000 0.941 129 T CB 0.309 69.221 68.868 0.074 0.000 1.141 129 T HN 0.678 nan 8.240 nan 0.000 0.500 130 T N 2.557 117.128 114.554 0.029 0.000 2.738 130 T HA 0.339 4.684 4.350 -0.008 0.000 0.277 130 T C 1.533 176.224 174.700 -0.014 0.000 0.981 130 T CA 0.891 62.998 62.100 0.011 0.000 1.211 130 T CB -0.193 68.683 68.868 0.014 0.000 0.932 130 T HN 0.541 nan 8.240 nan 0.000 0.522 131 G N 2.286 111.081 108.800 -0.008 0.000 2.184 131 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.264 131 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.264 131 G C 0.438 175.323 174.900 -0.024 0.000 0.975 131 G CA 0.134 45.221 45.100 -0.022 0.000 0.642 131 G HN 1.369 nan 8.290 nan 0.000 0.536 132 V N -1.564 118.345 119.914 -0.009 0.000 3.178 132 V HA 0.693 4.808 4.120 -0.008 0.000 0.306 132 V C 0.570 176.727 176.094 0.104 0.000 1.107 132 V CA 0.636 62.956 62.300 0.034 0.000 1.195 132 V CB 1.492 33.405 31.823 0.150 0.000 0.993 132 V HN 1.321 nan 8.190 nan 0.000 0.493 133 S N 1.308 117.117 115.700 0.182 0.000 2.570 133 S HA 0.658 5.123 4.470 -0.008 0.000 0.270 133 S C -0.938 173.742 174.600 0.134 0.000 1.149 133 S CA -0.159 58.141 58.200 0.168 0.000 0.837 133 S CB 1.820 65.129 63.200 0.182 0.000 1.124 133 S HN 1.319 nan 8.310 nan 0.000 0.465 134 E N 0.557 120.754 120.200 -0.006 0.000 2.449 134 E HA 0.632 4.977 4.350 -0.008 0.000 0.278 134 E C -1.326 175.175 176.600 -0.165 0.000 0.992 134 E CA -0.816 55.393 56.400 -0.318 0.000 0.807 134 E CB 1.534 30.792 29.700 -0.735 0.000 1.350 134 E HN 0.415 nan 8.360 nan 0.000 0.462 135 T N 0.398 114.799 114.554 -0.255 0.000 2.950 135 T HA 0.502 4.847 4.350 -0.008 0.000 0.288 135 T C -0.297 174.246 174.700 -0.261 0.000 1.035 135 T CA -0.356 61.679 62.100 -0.109 0.000 1.028 135 T CB 1.440 70.359 68.868 0.084 0.000 1.109 135 T HN 0.509 nan 8.240 nan 0.000 0.514 136 V N 0.029 119.804 119.914 -0.230 0.000 2.997 136 V HA 0.626 4.741 4.120 -0.008 0.000 0.311 136 V C -0.335 175.641 176.094 -0.197 0.000 1.066 136 V CA -0.969 61.149 62.300 -0.303 0.000 1.039 136 V CB 0.104 31.721 31.823 -0.344 0.000 1.081 136 V HN 0.695 nan 8.190 nan 0.000 0.467 137 F N 2.701 122.700 119.950 0.082 0.000 2.571 137 F HA 0.310 4.831 4.527 -0.010 0.000 0.390 137 F C 0.544 176.485 175.800 0.235 0.000 1.043 137 F CA 0.318 58.403 58.000 0.140 0.000 1.164 137 F CB -0.497 38.498 39.000 -0.008 0.000 1.049 137 F HN 0.293 nan 8.300 nan 0.000 0.552 138 L N 6.401 127.827 121.223 0.338 0.000 2.357 138 L HA 0.448 4.783 4.340 -0.008 0.000 0.273 138 L C -1.954 175.065 176.870 0.248 0.000 1.080 138 L CA -2.231 52.768 54.840 0.265 0.000 0.803 138 L CB 1.088 43.277 42.059 0.217 0.000 1.174 138 L HN 0.344 nan 8.230 nan 0.000 0.443 139 P HA 0.256 nan 4.420 nan 0.000 0.274 139 P C -1.116 176.118 177.300 -0.109 0.000 1.237 139 P CA -0.384 62.693 63.100 -0.038 0.000 0.793 139 P CB 1.167 32.849 31.700 -0.030 0.000 0.977 140 R N 0.395 120.760 120.500 -0.225 0.000 2.771 140 R HA 0.205 4.540 4.340 -0.008 0.000 0.274 140 R C 1.283 177.429 176.300 -0.257 0.000 0.987 140 R CA -0.677 55.294 56.100 -0.213 0.000 0.908 140 R CB 1.611 31.759 30.300 -0.254 0.000 1.213 140 R HN 0.428 nan 8.270 nan 0.000 0.468 141 E N 0.775 120.832 120.200 -0.238 0.000 2.153 141 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 141 E C 0.405 176.668 176.600 -0.562 0.000 0.988 141 E CA 1.597 57.812 56.400 -0.307 0.000 0.811 141 E CB 0.097 29.671 29.700 -0.210 0.000 0.746 141 E HN 0.541 nan 8.360 nan 0.000 0.466 142 D N -0.831 119.298 120.400 -0.452 0.000 2.336 142 D HA -0.119 4.516 4.640 -0.008 0.000 0.229 142 D C -0.031 175.972 176.300 -0.495 0.000 1.061 142 D CA 0.239 53.951 54.000 -0.479 0.000 0.875 142 D CB -0.187 40.464 40.800 -0.249 0.000 0.904 142 D HN 0.177 nan 8.370 nan 0.000 0.525 143 H N -2.103 116.812 119.070 -0.259 0.000 3.257 143 H HA -0.141 4.410 4.556 -0.008 0.000 0.222 143 H C -0.164 174.817 175.328 -0.579 0.000 1.143 143 H CA 0.347 56.174 56.048 -0.368 0.000 1.152 143 H CB -1.850 27.766 29.762 -0.243 0.000 1.188 143 H HN 0.233 nan 8.280 nan 0.000 0.315 144 L N -0.350 120.591 121.223 -0.470 0.000 2.569 144 L HA 0.608 4.943 4.340 -0.008 0.000 0.247 144 L C 0.762 177.137 176.870 -0.826 0.000 1.135 144 L CA -0.184 54.338 54.840 -0.531 0.000 0.812 144 L CB 0.293 42.172 42.059 -0.300 0.000 1.431 144 L HN -0.008 nan 8.230 nan 0.000 0.499 145 F N -0.735 118.854 119.950 -0.601 0.000 2.618 145 F HA 0.711 5.233 4.527 -0.008 0.000 0.332 145 F C -0.005 175.458 175.800 -0.561 0.000 1.061 145 F CA -0.875 56.779 58.000 -0.576 0.000 0.974 145 F CB 1.402 40.038 39.000 -0.607 0.000 1.310 145 F HN 0.134 nan 8.300 nan 0.000 0.491 146 R N 0.750 121.268 120.500 0.031 0.000 2.795 146 R HA 0.690 5.025 4.340 -0.008 0.000 0.275 146 R C -1.496 174.873 176.300 0.114 0.000 0.981 146 R CA -1.268 54.876 56.100 0.074 0.000 0.917 146 R CB 3.006 33.277 30.300 -0.048 0.000 1.202 146 R HN 0.577 nan 8.270 nan 0.000 0.469 147 K N 2.027 122.385 120.400 -0.069 0.000 2.557 147 K HA 0.372 4.687 4.320 -0.008 0.000 0.257 147 K C -1.762 174.593 176.600 -0.408 0.000 0.933 147 K CA -0.506 55.676 56.287 -0.174 0.000 0.820 147 K CB 1.396 33.840 32.500 -0.093 0.000 1.330 147 K HN 0.338 nan 8.250 nan 0.000 0.432 148 F N 1.704 121.529 119.950 -0.208 0.000 2.480 148 F HA 0.443 4.964 4.527 -0.009 0.000 0.329 148 F C -0.050 175.361 175.800 -0.647 0.000 1.091 148 F CA -0.576 57.166 58.000 -0.430 0.000 0.972 148 F CB 1.629 40.315 39.000 -0.524 0.000 1.150 148 F HN 0.477 nan 8.300 nan 0.000 0.467 149 H N 0.724 119.509 119.070 -0.475 0.000 2.679 149 H HA 0.531 5.083 4.556 -0.007 0.000 0.360 149 H C -1.477 173.733 175.328 -0.196 0.000 1.105 149 H CA -0.734 55.151 56.048 -0.271 0.000 1.196 149 H CB 1.511 31.172 29.762 -0.168 0.000 1.636 149 H HN 0.435 nan 8.280 nan 0.000 0.531 150 Y N 1.852 122.376 120.300 0.374 0.000 2.485 150 Y HA 0.444 4.988 4.550 -0.009 0.000 0.345 150 Y C -0.622 175.116 175.900 -0.269 0.000 0.998 150 Y CA -1.016 57.133 58.100 0.082 0.000 1.059 150 Y CB 1.841 40.273 38.460 -0.046 0.000 1.234 150 Y HN 0.349 nan 8.280 nan 0.000 0.461 151 L N 4.942 125.822 121.223 -0.571 0.000 2.485 151 L HA 0.474 4.809 4.340 -0.008 0.000 0.260 151 L C -2.959 173.620 176.870 -0.484 0.000 0.998 151 L CA -1.932 52.357 54.840 -0.919 0.000 0.883 151 L CB 1.873 42.734 42.059 -1.998 0.000 1.196 151 L HN 0.404 nan 8.230 nan 0.000 0.443 152 P HA 0.223 nan 4.420 nan 0.000 0.269 152 P C -1.018 176.300 177.300 0.030 0.000 1.209 152 P CA 0.285 63.341 63.100 -0.073 0.000 0.776 152 P CB 0.498 32.150 31.700 -0.080 0.000 0.876 153 F N 0.686 120.492 119.950 -0.240 0.000 2.817 153 F HA 0.551 5.072 4.527 -0.009 0.000 0.317 153 F C -2.488 173.260 175.800 -0.087 0.000 1.168 153 F CA -1.505 56.391 58.000 -0.173 0.000 0.911 153 F CB 0.621 39.445 39.000 -0.293 0.000 1.337 153 F HN 0.048 nan 8.300 nan 0.000 0.464 154 L N 3.357 124.447 121.223 -0.222 0.000 2.294 154 L HA 0.562 4.897 4.340 -0.008 0.000 0.283 154 L C -2.567 174.124 176.870 -0.300 0.000 1.015 154 L CA -2.095 52.557 54.840 -0.313 0.000 0.831 154 L CB 1.043 43.038 42.059 -0.105 0.000 1.217 154 L HN 0.483 nan 8.230 nan 0.000 0.420 155 P HA 0.056 nan 4.420 nan 0.000 0.264 155 P C -0.700 176.445 177.300 -0.259 0.000 1.183 155 P CA 0.458 63.370 63.100 -0.313 0.000 0.763 155 P CB 0.740 32.174 31.700 -0.444 0.000 0.807 156 S N 0.810 116.419 115.700 -0.151 0.000 2.570 156 S HA 0.443 4.908 4.470 -0.008 0.000 0.270 156 S C 0.751 175.319 174.600 -0.053 0.000 1.149 156 S CA -0.100 58.023 58.200 -0.128 0.000 0.837 156 S CB 0.737 63.943 63.200 0.011 0.000 1.124 156 S HN 0.423 nan 8.310 nan 0.000 0.465 157 T N 0.382 114.938 114.554 0.004 0.000 3.065 157 T HA 0.263 4.609 4.350 -0.008 0.000 0.252 157 T C 0.865 175.609 174.700 0.073 0.000 1.099 157 T CA 0.602 62.781 62.100 0.131 0.000 1.063 157 T CB -0.203 68.756 68.868 0.152 0.000 0.948 157 T HN 0.576 nan 8.240 nan 0.000 0.506 158 E N 1.186 121.406 120.200 0.034 0.000 2.276 158 E HA 0.136 4.481 4.350 -0.008 0.000 0.193 158 E C 0.115 176.704 176.600 -0.017 0.000 0.983 158 E CA 0.142 56.547 56.400 0.009 0.000 0.861 158 E CB 0.065 29.767 29.700 0.003 0.000 0.817 158 E HN 0.460 nan 8.360 nan 0.000 0.485 159 D N 0.475 120.858 120.400 -0.027 0.000 2.382 159 D HA 0.120 4.756 4.640 -0.008 0.000 0.245 159 D C -0.654 175.536 176.300 -0.183 0.000 1.120 159 D CA 0.112 54.020 54.000 -0.154 0.000 0.890 159 D CB 1.811 42.483 40.800 -0.212 0.000 1.201 159 D HN -0.124 nan 8.370 nan 0.000 0.433 160 V N 4.141 123.898 119.914 -0.262 0.000 2.462 160 V HA 0.284 4.400 4.120 -0.008 0.000 0.288 160 V C -1.453 174.606 176.094 -0.059 0.000 1.020 160 V CA -0.557 61.695 62.300 -0.080 0.000 0.857 160 V CB 0.081 31.923 31.823 0.032 0.000 1.013 160 V HN 0.378 nan 8.190 nan 0.000 0.431 161 Y N 3.848 124.342 120.300 0.323 0.000 2.326 161 Y HA 0.704 5.249 4.550 -0.008 0.000 0.324 161 Y C 0.569 176.641 175.900 0.286 0.000 1.291 161 Y CA -0.265 58.009 58.100 0.290 0.000 1.348 161 Y CB 1.042 39.657 38.460 0.258 0.000 1.294 161 Y HN 0.524 nan 8.280 nan 0.000 0.525 162 D N -0.009 120.626 120.400 0.392 0.000 2.947 162 D HA 0.159 4.794 4.640 -0.008 0.000 0.224 162 D C -1.674 174.684 176.300 0.097 0.000 1.230 162 D CA -0.391 53.708 54.000 0.164 0.000 0.871 162 D CB 2.364 43.163 40.800 -0.002 0.000 1.671 162 D HN 0.575 nan 8.370 nan 0.000 0.507 163 c N 3.873 122.418 118.600 -0.092 0.000 2.239 163 c HA 0.450 5.015 4.570 -0.008 0.000 0.323 163 c C 0.296 174.177 174.090 -0.347 0.000 1.205 163 c CA -0.638 55.419 56.329 -0.453 0.000 1.584 163 c CB -0.637 41.493 42.510 -0.632 0.000 2.201 163 c HN 0.491 nan 8.230 nan 0.000 0.475 164 R N 5.023 125.322 120.500 -0.335 0.000 2.216 164 R HA 0.609 4.944 4.340 -0.008 0.000 0.332 164 R C -1.190 174.920 176.300 -0.316 0.000 1.056 164 R CA -0.129 55.818 56.100 -0.256 0.000 0.901 164 R CB 0.702 30.892 30.300 -0.183 0.000 1.039 164 R HN 0.663 nan 8.270 nan 0.000 0.456 165 V N 4.592 124.343 119.914 -0.272 0.000 2.555 165 V HA 0.333 4.448 4.120 -0.008 0.000 0.302 165 V C -0.459 175.503 176.094 -0.220 0.000 1.038 165 V CA -0.724 61.403 62.300 -0.289 0.000 0.887 165 V CB 1.953 33.590 31.823 -0.309 0.000 0.991 165 V HN 0.818 nan 8.190 nan 0.000 0.434 166 E N 3.624 123.686 120.200 -0.230 0.000 2.199 166 E HA 0.601 4.946 4.350 -0.008 0.000 0.269 166 E C -1.267 175.196 176.600 -0.228 0.000 0.899 166 E CA -0.669 55.609 56.400 -0.203 0.000 0.772 166 E CB 2.401 31.976 29.700 -0.209 0.000 1.155 166 E HN 0.703 nan 8.360 nan 0.000 0.408 167 H N 2.456 121.331 119.070 -0.324 0.000 3.140 167 H HA 0.015 4.566 4.556 -0.008 0.000 0.336 167 H C -0.262 174.930 175.328 -0.226 0.000 1.142 167 H CA -0.572 55.243 56.048 -0.388 0.000 1.308 167 H CB 0.715 30.295 29.762 -0.303 0.000 1.970 167 H HN 0.704 nan 8.280 nan 0.000 0.521 168 W N 2.755 123.831 121.300 -0.372 0.000 2.359 168 W HA -0.084 4.570 4.660 -0.009 0.000 0.275 168 W C 1.815 178.359 176.519 0.042 0.000 1.217 168 W CA 1.503 58.756 57.345 -0.153 0.000 1.196 168 W CB -1.041 28.294 29.460 -0.209 0.000 1.129 168 W HN 0.754 nan 8.180 nan 0.000 0.566 169 G N 0.153 109.253 108.800 0.500 0.000 2.484 169 G HA2 0.008 3.963 3.960 -0.008 0.000 0.218 169 G HA3 0.008 3.963 3.960 -0.008 0.000 0.218 169 G C 0.859 175.876 174.900 0.195 0.000 1.130 169 G CA -0.008 45.318 45.100 0.377 0.000 0.784 169 G HN 0.009 nan 8.290 nan 0.000 0.543 170 L N 0.049 121.367 121.223 0.157 0.000 2.479 170 L HA 0.282 4.617 4.340 -0.008 0.000 0.248 170 L C 0.868 177.775 176.870 0.061 0.000 1.205 170 L CA -0.554 54.326 54.840 0.067 0.000 0.817 170 L CB 0.631 42.702 42.059 0.020 0.000 1.162 170 L HN -0.034 nan 8.230 nan 0.000 0.486 171 D N -0.466 119.954 120.400 0.033 0.000 2.389 171 D HA 0.075 4.710 4.640 -0.008 0.000 0.206 171 D C -0.064 176.247 176.300 0.018 0.000 1.055 171 D CA 0.430 54.448 54.000 0.030 0.000 0.856 171 D CB 0.782 41.594 40.800 0.021 0.000 0.957 171 D HN 0.646 nan 8.370 nan 0.000 0.509 172 E N -0.387 119.816 120.200 0.005 0.000 2.392 172 E HA 0.338 4.683 4.350 -0.008 0.000 0.281 172 E C -3.153 173.428 176.600 -0.032 0.000 1.088 172 E CA -1.553 54.841 56.400 -0.011 0.000 0.850 172 E CB 0.608 30.301 29.700 -0.011 0.000 1.267 172 E HN -0.330 nan 8.360 nan 0.000 0.438 173 P HA -0.031 nan 4.420 nan 0.000 0.266 173 P C -0.909 176.345 177.300 -0.077 0.000 1.186 173 P CA -0.271 62.783 63.100 -0.077 0.000 0.767 173 P CB 0.375 32.027 31.700 -0.080 0.000 0.820 174 L N 4.093 125.255 121.223 -0.101 0.000 2.333 174 L HA 0.433 4.768 4.340 -0.008 0.000 0.280 174 L C -1.484 175.314 176.870 -0.119 0.000 1.004 174 L CA -0.745 54.038 54.840 -0.095 0.000 0.820 174 L CB 1.001 43.003 42.059 -0.094 0.000 1.247 174 L HN 0.199 nan 8.230 nan 0.000 0.416 175 L N 5.904 127.064 121.223 -0.105 0.000 2.305 175 L HA 0.491 4.826 4.340 -0.008 0.000 0.284 175 L C 0.136 176.947 176.870 -0.099 0.000 1.013 175 L CA -0.180 54.584 54.840 -0.127 0.000 0.819 175 L CB 1.277 43.247 42.059 -0.148 0.000 1.227 175 L HN 0.395 nan 8.230 nan 0.000 0.417 176 K N 2.853 123.209 120.400 -0.073 0.000 2.316 176 K HA 0.319 4.634 4.320 -0.008 0.000 0.267 176 K C -0.447 176.223 176.600 0.116 0.000 1.025 176 K CA -0.698 55.602 56.287 0.023 0.000 0.896 176 K CB 0.768 33.286 32.500 0.031 0.000 1.124 176 K HN 0.478 nan 8.250 nan 0.000 0.451 177 H N 1.374 120.519 119.070 0.126 0.000 2.757 177 H HA 0.109 4.660 4.556 -0.008 0.000 0.370 177 H C -0.583 174.923 175.328 0.297 0.000 1.172 177 H CA 0.626 56.775 56.048 0.169 0.000 1.426 177 H CB 0.658 30.474 29.762 0.088 0.000 1.438 177 H HN 0.633 nan 8.280 nan 0.000 0.612 178 W N 1.906 123.414 121.300 0.347 0.000 3.901 178 W HA 0.261 4.917 4.660 -0.007 0.000 0.274 178 W C -1.670 175.011 176.519 0.270 0.000 1.278 178 W CA -0.459 57.040 57.345 0.256 0.000 1.235 178 W CB 0.814 30.419 29.460 0.243 0.000 1.261 178 W HN 0.716 nan 8.180 nan 0.000 0.546 179 E N 4.528 124.159 120.200 -0.949 0.000 2.388 179 E HA 0.355 4.700 4.350 -0.008 0.000 0.280 179 E C -1.628 174.378 176.600 -0.990 0.000 1.019 179 E CA -1.160 54.836 56.400 -0.674 0.000 0.806 179 E CB 1.521 31.071 29.700 -0.250 0.000 1.246 179 E HN 0.203 nan 8.360 nan 0.000 0.443 180 F N 3.040 122.657 119.950 -0.556 0.000 2.612 180 F HA 0.153 4.676 4.527 -0.008 0.000 0.389 180 F C 0.806 176.467 175.800 -0.231 0.000 1.055 180 F CA 1.779 59.635 58.000 -0.240 0.000 1.232 180 F CB -0.083 38.948 39.000 0.051 0.000 1.044 180 F HN 0.800 nan 8.300 nan 0.000 0.560 181 D N 0.000 120.071 120.400 -0.549 0.000 6.856 181 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 181 D CA 0.000 53.757 54.000 -0.405 0.000 0.868 181 D CB 0.000 40.610 40.800 -0.316 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683