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 1ods_1_H DATA FIRST_RESID 2 DATA SEQUENCE QLFDLPLDQL QTYKPEKTAP KDFSEFWKLS LEELAKVQAE PDLQPVDYPA DATA SEQUENCE DGVKVYRLTY KSFGNARITG WYAVPDKEGP HPAIVKYHGY NASYDGEIHE DATA SEQUENCE MVNWALHGYA TFGMLVRGQQ SSEDTSISPH GHALGWMTKG ILDKDTYYYR DATA SEQUENCE GVYLDAVRAL EVISSFDEVD ETRIGVTGGS QGGGLTIAAA ALSDIPKAAV DATA SEQUENCE ADYPYLSNFE RAIDVALEEP YLEINSFFRR NGSPETEVQA MKTLSYFDIM DATA SEQUENCE NLAYRVKVPV LMSIGLIDKV TPPSTVFAAY NHLETKKELK VYRYFGHEYI DATA SEQUENCE PAFQTEKLAF FKQHLK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.090 176.000 0.150 0.000 1.003 2 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 2 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 3 L N 3.000 124.296 121.223 0.123 0.000 2.529 3 L HA 0.155 4.495 4.340 -0.001 0.000 0.287 3 L C 0.739 177.736 176.870 0.211 0.000 1.241 3 L CA 1.482 56.396 54.840 0.124 0.000 0.857 3 L CB -0.393 41.677 42.059 0.019 0.000 1.113 3 L HN 0.860 nan 8.230 nan 0.000 0.504 4 F N -1.623 118.313 119.950 -0.023 0.000 2.801 4 F HA 0.335 4.862 4.527 -0.001 0.000 0.381 4 F C 0.526 176.303 175.800 -0.038 0.000 0.861 4 F CA -0.561 57.425 58.000 -0.023 0.000 1.039 4 F CB 0.021 39.014 39.000 -0.010 0.000 1.041 4 F HN 0.375 nan 8.300 nan 0.000 0.596 5 D N 1.782 121.537 120.400 -1.075 0.000 2.469 5 D HA 0.323 4.962 4.640 -0.001 0.000 0.278 5 D C 0.240 176.285 176.300 -0.424 0.000 1.231 5 D CA -0.227 53.288 54.000 -0.810 0.000 1.075 5 D CB 0.887 41.126 40.800 -0.935 0.000 1.121 5 D HN 0.140 nan 8.370 nan 0.000 0.571 6 L N 1.082 122.081 121.223 -0.373 0.000 2.529 6 L HA 0.092 4.432 4.340 -0.001 0.000 0.287 6 L C -1.745 174.958 176.870 -0.279 0.000 1.241 6 L CA -1.120 53.539 54.840 -0.301 0.000 0.857 6 L CB -0.290 41.564 42.059 -0.341 0.000 1.113 6 L HN 0.295 nan 8.230 nan 0.000 0.504 7 P HA -0.027 nan 4.420 nan 0.000 0.270 7 P C 0.483 177.645 177.300 -0.231 0.000 1.223 7 P CA -0.480 62.508 63.100 -0.186 0.000 0.785 7 P CB 0.578 32.198 31.700 -0.134 0.000 0.923 8 L N 2.653 123.750 121.223 -0.209 0.000 2.013 8 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 8 L C 1.775 178.503 176.870 -0.236 0.000 1.073 8 L CA 2.261 56.955 54.840 -0.244 0.000 0.753 8 L CB -1.275 40.697 42.059 -0.145 0.000 0.890 8 L HN 0.470 nan 8.230 nan 0.000 0.432 9 D N -1.500 118.809 120.400 -0.152 0.000 2.178 9 D HA -0.273 4.367 4.640 -0.001 0.000 0.201 9 D C 1.840 178.065 176.300 -0.125 0.000 0.980 9 D CA 1.616 55.549 54.000 -0.111 0.000 0.842 9 D CB -0.465 40.291 40.800 -0.073 0.000 0.948 9 D HN 0.604 nan 8.370 nan 0.000 0.472 10 Q N -0.060 119.645 119.800 -0.159 0.000 2.137 10 Q HA 0.104 4.444 4.340 -0.001 0.000 0.198 10 Q C 2.687 178.565 176.000 -0.204 0.000 0.960 10 Q CA 0.325 56.038 55.803 -0.149 0.000 0.847 10 Q CB 0.068 28.717 28.738 -0.149 0.000 0.915 10 Q HN 0.305 nan 8.270 nan 0.000 0.448 11 L N 0.670 121.656 121.223 -0.396 0.000 2.042 11 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 11 L C 2.355 178.877 176.870 -0.580 0.000 1.076 11 L CA 1.397 55.813 54.840 -0.706 0.000 0.749 11 L CB -0.432 40.773 42.059 -1.425 0.000 0.893 11 L HN 0.294 nan 8.230 nan 0.000 0.432 12 Q N -0.752 118.819 119.800 -0.381 0.000 2.226 12 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 12 Q C 1.932 177.998 176.000 0.110 0.000 0.975 12 Q CA 1.938 57.757 55.803 0.028 0.000 0.866 12 Q CB -0.106 28.653 28.738 0.035 0.000 0.915 12 Q HN 0.646 nan 8.270 nan 0.000 0.440 13 T N -3.741 110.836 114.554 0.039 0.000 3.069 13 T HA 0.011 4.361 4.350 -0.001 0.000 0.252 13 T C 0.076 174.825 174.700 0.081 0.000 1.053 13 T CA -0.471 61.659 62.100 0.050 0.000 0.964 13 T CB -0.077 68.802 68.868 0.018 0.000 1.005 13 T HN 0.112 nan 8.240 nan 0.000 0.532 14 Y N 2.905 123.187 120.300 -0.029 0.000 2.587 14 Y HA 0.437 4.987 4.550 -0.001 0.000 0.344 14 Y C 0.281 176.189 175.900 0.013 0.000 1.061 14 Y CA -1.101 56.987 58.100 -0.019 0.000 1.370 14 Y CB 0.224 38.661 38.460 -0.038 0.000 1.163 14 Y HN 0.130 nan 8.280 nan 0.000 0.527 15 K N 8.879 129.005 120.400 -0.456 0.000 2.950 15 K HA 0.327 4.647 4.320 -0.001 0.000 0.199 15 K C -2.961 173.409 176.600 -0.384 0.000 1.144 15 K CA -1.727 54.276 56.287 -0.472 0.000 0.983 15 K CB 0.600 32.881 32.500 -0.366 0.000 1.187 15 K HN 0.393 nan 8.250 nan 0.000 0.595 16 P HA 0.012 nan 4.420 nan 0.000 0.269 16 P C -0.484 176.819 177.300 0.005 0.000 1.215 16 P CA -0.069 62.908 63.100 -0.206 0.000 0.780 16 P CB 0.600 32.180 31.700 -0.200 0.000 0.898 17 E N 1.530 121.723 120.200 -0.012 0.000 2.442 17 E HA -0.008 4.342 4.350 -0.001 0.000 0.262 17 E C 0.174 176.742 176.600 -0.054 0.000 1.004 17 E CA 0.283 56.679 56.400 -0.006 0.000 0.928 17 E CB 0.385 30.068 29.700 -0.027 0.000 0.937 17 E HN 0.326 nan 8.360 nan 0.000 0.446 18 K N 0.798 121.136 120.400 -0.104 0.000 2.489 18 K HA -0.006 4.314 4.320 -0.001 0.000 0.278 18 K C 1.045 177.538 176.600 -0.179 0.000 1.000 18 K CA 0.473 56.620 56.287 -0.232 0.000 1.012 18 K CB 0.323 32.648 32.500 -0.291 0.000 0.903 18 K HN 0.538 nan 8.250 nan 0.000 0.485 19 T N -1.324 113.117 114.554 -0.187 0.000 3.134 19 T HA 0.219 4.569 4.350 -0.001 0.000 0.260 19 T C 0.507 175.085 174.700 -0.204 0.000 1.027 19 T CA -0.594 61.419 62.100 -0.145 0.000 0.913 19 T CB 0.355 69.176 68.868 -0.079 0.000 1.046 19 T HN 0.485 nan 8.240 nan 0.000 0.553 20 A N 3.227 125.864 122.820 -0.305 0.000 2.522 20 A HA 0.522 4.841 4.320 -0.001 0.000 0.256 20 A C -1.993 175.450 177.584 -0.235 0.000 1.086 20 A CA -1.043 50.754 52.037 -0.399 0.000 0.763 20 A CB -0.318 18.205 19.000 -0.796 0.000 1.024 20 A HN 0.324 nan 8.150 nan 0.000 0.502 21 P HA 0.101 nan 4.420 nan 0.000 0.271 21 P C 0.788 178.101 177.300 0.022 0.000 1.244 21 P CA -0.461 62.566 63.100 -0.122 0.000 0.793 21 P CB 0.523 32.101 31.700 -0.203 0.000 0.984 22 K N 0.918 121.346 120.400 0.047 0.000 2.211 22 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 22 K C 0.814 177.501 176.600 0.146 0.000 1.050 22 K CA 1.420 57.752 56.287 0.075 0.000 0.945 22 K CB -0.697 31.834 32.500 0.052 0.000 0.732 22 K HN 0.588 nan 8.250 nan 0.000 0.451 23 D N -0.872 119.645 120.400 0.195 0.000 2.395 23 D HA -0.059 4.581 4.640 -0.001 0.000 0.226 23 D C 1.419 177.938 176.300 0.364 0.000 1.146 23 D CA -0.378 53.762 54.000 0.233 0.000 0.830 23 D CB -0.609 40.300 40.800 0.181 0.000 0.958 23 D HN -0.003 nan 8.370 nan 0.000 0.501 24 F N 1.872 121.972 119.950 0.250 0.000 2.043 24 F HA -0.267 4.259 4.527 -0.001 0.000 0.297 24 F C 2.161 178.201 175.800 0.400 0.000 1.121 24 F CA 1.850 60.060 58.000 0.350 0.000 1.199 24 F CB -0.236 38.880 39.000 0.192 0.000 0.968 24 F HN -0.047 nan 8.300 nan 0.000 0.478 25 S N -0.405 115.578 115.700 0.472 0.000 2.382 25 S HA -0.239 4.230 4.470 -0.001 0.000 0.228 25 S C 1.807 176.514 174.600 0.179 0.000 1.027 25 S CA 1.435 59.833 58.200 0.330 0.000 0.991 25 S CB -0.434 62.958 63.200 0.320 0.000 0.823 25 S HN 0.468 nan 8.310 nan 0.000 0.469 26 E N 0.945 121.239 120.200 0.156 0.000 2.106 26 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 26 E C 1.631 178.237 176.600 0.009 0.000 0.984 26 E CA 0.825 57.274 56.400 0.082 0.000 0.806 26 E CB -0.386 29.366 29.700 0.087 0.000 0.750 26 E HN 0.479 nan 8.360 nan 0.000 0.458 27 F N -0.758 119.092 119.950 -0.166 0.000 2.095 27 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 27 F C 1.573 177.082 175.800 -0.485 0.000 1.104 27 F CA 1.812 59.560 58.000 -0.418 0.000 1.232 27 F CB -0.582 37.997 39.000 -0.701 0.000 0.987 27 F HN 0.104 nan 8.300 nan 0.000 0.475 28 W N 0.914 121.945 121.300 -0.448 0.000 2.418 28 W HA -0.053 4.607 4.660 -0.001 0.000 0.292 28 W C 2.668 178.986 176.519 -0.335 0.000 1.213 28 W CA 1.122 58.163 57.345 -0.506 0.000 1.283 28 W CB -0.363 28.885 29.460 -0.354 0.000 1.119 28 W HN -0.080 nan 8.180 nan 0.000 0.542 29 K N 0.778 121.171 120.400 -0.013 0.000 2.026 29 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 29 K C 1.803 178.357 176.600 -0.076 0.000 1.048 29 K CA 1.433 57.710 56.287 -0.017 0.000 0.929 29 K CB -0.544 31.962 32.500 0.010 0.000 0.713 29 K HN 0.191 nan 8.250 nan 0.000 0.439 30 L N 0.621 121.758 121.223 -0.143 0.000 2.093 30 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 30 L C 2.476 179.233 176.870 -0.188 0.000 1.085 30 L CA 1.091 55.845 54.840 -0.144 0.000 0.755 30 L CB -0.345 41.630 42.059 -0.142 0.000 0.904 30 L HN 0.199 nan 8.230 nan 0.000 0.435 31 S N 0.150 115.620 115.700 -0.384 0.000 2.368 31 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 31 S C 1.974 176.501 174.600 -0.122 0.000 1.029 31 S CA 1.105 59.076 58.200 -0.381 0.000 0.988 31 S CB -0.232 62.490 63.200 -0.796 0.000 0.838 31 S HN 0.290 nan 8.310 nan 0.000 0.462 32 L N 1.216 122.404 121.223 -0.058 0.000 2.141 32 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 32 L C 2.469 179.343 176.870 0.007 0.000 1.094 32 L CA 1.138 55.980 54.840 0.004 0.000 0.763 32 L CB -0.514 41.551 42.059 0.011 0.000 0.908 32 L HN 0.335 nan 8.230 nan 0.000 0.437 33 E N -0.367 119.827 120.200 -0.010 0.000 2.150 33 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 33 E C 2.086 178.703 176.600 0.028 0.000 0.985 33 E CA 0.719 57.120 56.400 0.002 0.000 0.814 33 E CB 0.091 29.786 29.700 -0.009 0.000 0.752 33 E HN 0.374 nan 8.360 nan 0.000 0.466 34 E N 0.733 120.965 120.200 0.053 0.000 2.072 34 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 34 E C 2.147 178.841 176.600 0.158 0.000 0.985 34 E CA 0.449 56.920 56.400 0.119 0.000 0.801 34 E CB -0.297 29.551 29.700 0.246 0.000 0.750 34 E HN 0.159 nan 8.360 nan 0.000 0.452 35 L N 1.161 122.494 121.223 0.183 0.000 2.012 35 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 35 L C 2.142 179.064 176.870 0.088 0.000 1.073 35 L CA 2.354 57.298 54.840 0.173 0.000 0.748 35 L CB -0.872 41.263 42.059 0.127 0.000 0.891 35 L HN 0.056 nan 8.230 nan 0.000 0.431 36 A N -0.984 121.867 122.820 0.051 0.000 2.070 36 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 36 A C 2.218 179.812 177.584 0.016 0.000 1.159 36 A CA 1.624 53.674 52.037 0.021 0.000 0.656 36 A CB -0.565 18.440 19.000 0.008 0.000 0.800 36 A HN 0.579 nan 8.150 nan 0.000 0.453 37 K N -0.494 119.919 120.400 0.021 0.000 2.288 37 K HA 0.052 4.372 4.320 -0.001 0.000 0.201 37 K C -0.129 176.473 176.600 0.004 0.000 1.048 37 K CA 0.417 56.709 56.287 0.008 0.000 0.956 37 K CB -0.028 32.474 32.500 0.003 0.000 0.746 37 K HN 0.294 nan 8.250 nan 0.000 0.461 38 V N 3.106 123.028 119.914 0.014 0.000 2.406 38 V HA 0.050 4.170 4.120 -0.001 0.000 0.272 38 V C 0.122 176.226 176.094 0.017 0.000 1.043 38 V CA -0.641 61.667 62.300 0.012 0.000 0.915 38 V CB 1.239 33.075 31.823 0.023 0.000 0.988 38 V HN 0.165 nan 8.190 nan 0.000 0.466 39 Q N 2.935 122.741 119.800 0.010 0.000 2.304 39 Q HA 0.311 4.651 4.340 -0.001 0.000 0.260 39 Q C 1.211 177.224 176.000 0.022 0.000 0.965 39 Q CA 0.287 56.094 55.803 0.008 0.000 0.898 39 Q CB 1.519 30.258 28.738 0.002 0.000 1.196 39 Q HN 0.857 nan 8.270 nan 0.000 0.402 40 A N 3.495 126.323 122.820 0.014 0.000 1.933 40 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 40 A C 0.457 178.078 177.584 0.062 0.000 1.175 40 A CA 0.921 52.979 52.037 0.036 0.000 0.628 40 A CB -0.284 18.685 19.000 -0.053 0.000 0.814 40 A HN 0.939 nan 8.150 nan 0.000 0.444 41 E N -0.314 119.904 120.200 0.030 0.000 2.149 41 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 41 E C -2.162 174.468 176.600 0.051 0.000 1.384 41 E CA 0.255 56.674 56.400 0.032 0.000 0.698 41 E CB -1.545 28.171 29.700 0.026 0.000 1.086 41 E HN 0.606 nan 8.360 nan 0.000 0.338 42 P HA 0.046 nan 4.420 nan 0.000 0.268 42 P C -0.438 176.888 177.300 0.043 0.000 1.205 42 P CA 0.364 63.511 63.100 0.078 0.000 0.771 42 P CB 0.820 32.582 31.700 0.102 0.000 0.858 43 D N 2.030 122.451 120.400 0.036 0.000 2.757 43 D HA 0.436 5.075 4.640 -0.001 0.000 0.249 43 D C -1.311 174.994 176.300 0.009 0.000 1.168 43 D CA -0.490 53.518 54.000 0.013 0.000 0.870 43 D CB 0.800 41.613 40.800 0.022 0.000 1.411 43 D HN 0.152 nan 8.370 nan 0.000 0.525 44 L N 3.474 124.687 121.223 -0.016 0.000 2.325 44 L HA 0.450 4.789 4.340 -0.001 0.000 0.281 44 L C -0.459 176.487 176.870 0.128 0.000 1.004 44 L CA -0.788 54.062 54.840 0.016 0.000 0.823 44 L CB 1.701 43.643 42.059 -0.195 0.000 1.236 44 L HN 0.346 nan 8.230 nan 0.000 0.415 45 Q N 4.553 124.482 119.800 0.215 0.000 2.333 45 Q HA 0.431 4.771 4.340 -0.001 0.000 0.265 45 Q C -2.438 173.746 176.000 0.307 0.000 0.989 45 Q CA -1.952 53.982 55.803 0.219 0.000 0.842 45 Q CB 2.301 31.127 28.738 0.148 0.000 1.262 45 Q HN 0.260 nan 8.270 nan 0.000 0.451 46 P HA 0.190 nan 4.420 nan 0.000 0.275 46 P C -0.587 176.745 177.300 0.053 0.000 1.228 46 P CA -0.276 62.861 63.100 0.062 0.000 0.786 46 P CB 0.872 32.585 31.700 0.021 0.000 0.927 47 V N 2.540 122.444 119.914 -0.017 0.000 2.588 47 V HA 0.208 4.328 4.120 -0.001 0.000 0.304 47 V C -0.195 175.897 176.094 -0.002 0.000 1.042 47 V CA -0.585 61.749 62.300 0.056 0.000 0.877 47 V CB 1.957 33.877 31.823 0.162 0.000 0.996 47 V HN 0.415 nan 8.190 nan 0.000 0.425 48 D N 3.046 123.457 120.400 0.019 0.000 2.358 48 D HA 0.258 4.898 4.640 -0.001 0.000 0.258 48 D C -0.960 175.363 176.300 0.038 0.000 1.223 48 D CA 0.668 54.675 54.000 0.011 0.000 0.886 48 D CB 0.417 41.217 40.800 0.001 0.000 1.120 48 D HN 0.477 nan 8.370 nan 0.000 0.482 49 Y N 3.569 123.813 120.300 -0.094 0.000 2.477 49 Y HA 0.400 4.950 4.550 -0.001 0.000 0.347 49 Y C -2.116 173.743 175.900 -0.068 0.000 0.981 49 Y CA -2.189 55.852 58.100 -0.098 0.000 1.033 49 Y CB 2.134 40.512 38.460 -0.136 0.000 1.245 49 Y HN 0.230 nan 8.280 nan 0.000 0.455 50 P HA 0.427 nan 4.420 nan 0.000 0.225 50 P C -1.443 175.814 177.300 -0.073 0.000 1.813 50 P CA 0.270 63.218 63.100 -0.253 0.000 1.013 50 P CB -0.162 31.340 31.700 -0.329 0.000 1.961 51 A N 1.096 124.001 122.820 0.142 0.000 2.574 51 A HA 0.566 4.885 4.320 -0.001 0.000 0.297 51 A C -1.094 176.541 177.584 0.084 0.000 1.062 51 A CA -0.717 51.411 52.037 0.151 0.000 0.686 51 A CB 1.392 20.563 19.000 0.285 0.000 1.285 51 A HN 0.112 nan 8.150 nan 0.000 0.403 52 D N 0.027 120.450 120.400 0.039 0.000 2.294 52 D HA 0.526 5.166 4.640 -0.001 0.000 0.250 52 D C 1.156 177.458 176.300 0.003 0.000 1.058 52 D CA 1.144 55.153 54.000 0.014 0.000 0.950 52 D CB 1.497 42.298 40.800 0.002 0.000 1.158 52 D HN 1.549 nan 8.370 nan 0.000 0.453 53 G N -0.510 108.284 108.800 -0.010 0.000 2.159 53 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.256 53 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.256 53 G C 0.141 175.016 174.900 -0.041 0.000 0.977 53 G CA 0.566 45.652 45.100 -0.023 0.000 0.652 53 G HN 0.729 nan 8.290 nan 0.000 0.531 54 V N -4.098 115.789 119.914 -0.045 0.000 2.971 54 V HA 0.897 5.017 4.120 -0.001 0.000 0.309 54 V C -0.793 175.246 176.094 -0.091 0.000 1.130 54 V CA -1.818 60.434 62.300 -0.080 0.000 0.964 54 V CB 2.188 33.943 31.823 -0.113 0.000 1.029 54 V HN 0.138 nan 8.190 nan 0.000 0.427 55 K N 2.061 122.393 120.400 -0.113 0.000 2.292 55 K HA 0.783 5.103 4.320 -0.001 0.000 0.257 55 K C -1.195 175.223 176.600 -0.304 0.000 0.940 55 K CA -0.596 55.577 56.287 -0.191 0.000 0.811 55 K CB 2.429 34.873 32.500 -0.092 0.000 1.120 55 K HN 0.671 nan 8.250 nan 0.000 0.428 56 V N 3.865 123.511 119.914 -0.448 0.000 2.555 56 V HA 0.513 4.633 4.120 -0.001 0.000 0.302 56 V C -1.051 174.774 176.094 -0.448 0.000 1.038 56 V CA -0.824 61.286 62.300 -0.316 0.000 0.887 56 V CB 0.959 32.638 31.823 -0.240 0.000 0.991 56 V HN 0.612 nan 8.190 nan 0.000 0.434 57 Y N 2.024 122.445 120.300 0.202 0.000 2.581 57 Y HA 0.713 5.262 4.550 -0.001 0.000 0.345 57 Y C -0.056 176.111 175.900 0.444 0.000 1.036 57 Y CA -1.160 57.114 58.100 0.290 0.000 1.042 57 Y CB 1.785 40.405 38.460 0.268 0.000 1.289 57 Y HN 0.482 nan 8.280 nan 0.000 0.471 58 R N 2.084 122.882 120.500 0.496 0.000 2.198 58 R HA 0.486 4.825 4.340 -0.001 0.000 0.339 58 R C -1.783 174.652 176.300 0.226 0.000 1.020 58 R CA -0.530 55.722 56.100 0.254 0.000 0.864 58 R CB 0.185 30.523 30.300 0.062 0.000 1.105 58 R HN 0.631 nan 8.270 nan 0.000 0.463 59 L N 3.664 125.032 121.223 0.242 0.000 2.275 59 L HA 0.576 4.916 4.340 -0.001 0.000 0.288 59 L C -0.977 175.942 176.870 0.081 0.000 1.046 59 L CA 0.439 55.358 54.840 0.133 0.000 0.805 59 L CB 1.917 43.976 42.059 -0.001 0.000 1.193 59 L HN 0.674 nan 8.230 nan 0.000 0.426 60 T N 5.363 119.940 114.554 0.039 0.000 2.876 60 T HA 0.674 5.024 4.350 -0.001 0.000 0.289 60 T C -1.307 173.421 174.700 0.047 0.000 1.014 60 T CA -0.174 61.915 62.100 -0.018 0.000 0.986 60 T CB 1.212 70.061 68.868 -0.031 0.000 1.021 60 T HN 0.546 nan 8.240 nan 0.000 0.458 61 Y N -0.441 119.840 120.300 -0.033 0.000 2.655 61 Y HA 0.839 5.389 4.550 -0.001 0.000 0.336 61 Y C -1.154 174.738 175.900 -0.014 0.000 1.154 61 Y CA -1.560 56.516 58.100 -0.040 0.000 1.055 61 Y CB 0.989 39.399 38.460 -0.083 0.000 1.295 61 Y HN 0.103 nan 8.280 nan 0.000 0.465 62 K N 1.169 121.689 120.400 0.200 0.000 2.123 62 K HA 0.709 5.029 4.320 -0.001 0.000 0.259 62 K C -0.695 176.036 176.600 0.219 0.000 0.960 62 K CA -0.569 55.785 56.287 0.113 0.000 0.872 62 K CB 1.866 34.403 32.500 0.061 0.000 1.079 62 K HN 0.873 nan 8.250 nan 0.000 0.440 63 S N 0.933 116.722 115.700 0.148 0.000 2.903 63 S HA 0.467 4.937 4.470 -0.001 0.000 0.314 63 S C -1.076 173.618 174.600 0.156 0.000 1.177 63 S CA -0.780 57.543 58.200 0.204 0.000 0.859 63 S CB 0.112 63.477 63.200 0.275 0.000 1.265 63 S HN 0.420 nan 8.310 nan 0.000 0.584 64 F N 2.238 122.217 119.950 0.049 0.000 2.623 64 F HA 0.356 4.883 4.527 -0.001 0.000 0.381 64 F C 1.493 177.296 175.800 0.005 0.000 1.081 64 F CA 1.789 59.802 58.000 0.022 0.000 1.293 64 F CB -0.117 38.897 39.000 0.024 0.000 1.006 64 F HN 0.943 nan 8.300 nan 0.000 0.578 65 G N 4.974 113.311 108.800 -0.772 0.000 2.168 65 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.257 65 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.257 65 G C 0.414 175.173 174.900 -0.236 0.000 0.997 65 G CA 0.239 44.994 45.100 -0.576 0.000 0.708 65 G HN 1.167 nan 8.290 nan 0.000 0.520 66 N N -1.887 116.721 118.700 -0.153 0.000 2.721 66 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 66 N C 0.668 176.148 175.510 -0.050 0.000 1.072 66 N CA 1.342 54.348 53.050 -0.073 0.000 0.710 66 N CB -1.321 37.123 38.487 -0.072 0.000 0.993 66 N HN 1.844 nan 8.380 nan 0.000 0.547 67 A N 0.742 123.541 122.820 -0.036 0.000 2.366 67 A HA 0.296 4.616 4.320 -0.001 0.000 0.272 67 A C 0.882 178.436 177.584 -0.050 0.000 1.135 67 A CA -0.398 51.621 52.037 -0.030 0.000 0.804 67 A CB 0.527 19.526 19.000 -0.002 0.000 1.064 67 A HN 0.330 nan 8.150 nan 0.000 0.499 68 R N 3.595 124.054 120.500 -0.067 0.000 2.291 68 R HA 0.292 4.632 4.340 -0.001 0.000 0.333 68 R C -0.865 175.335 176.300 -0.166 0.000 1.082 68 R CA -0.145 55.892 56.100 -0.106 0.000 0.948 68 R CB -0.055 30.201 30.300 -0.074 0.000 1.009 68 R HN 0.608 nan 8.270 nan 0.000 0.460 69 I N 3.100 123.475 120.570 -0.326 0.000 2.460 69 I HA 0.352 4.522 4.170 -0.001 0.000 0.298 69 I C 0.529 176.395 176.117 -0.418 0.000 0.989 69 I CA -0.405 60.648 61.300 -0.412 0.000 1.173 69 I CB 1.646 39.308 38.000 -0.564 0.000 1.338 69 I HN 0.607 nan 8.210 nan 0.000 0.456 70 T N 2.690 117.143 114.554 -0.168 0.000 2.787 70 T HA 0.883 5.232 4.350 -0.001 0.000 0.297 70 T C -0.665 174.078 174.700 0.072 0.000 1.221 70 T CA -0.264 61.814 62.100 -0.037 0.000 1.006 70 T CB 2.160 70.959 68.868 -0.115 0.000 1.328 70 T HN 1.081 nan 8.240 nan 0.000 0.509 71 G N 0.009 108.862 108.800 0.087 0.000 2.325 71 G HA2 0.368 4.327 3.960 -0.001 0.000 0.297 71 G HA3 0.368 4.327 3.960 -0.001 0.000 0.297 71 G C -2.108 172.807 174.900 0.025 0.000 1.448 71 G CA -0.957 44.081 45.100 -0.103 0.000 0.838 71 G HN 0.726 nan 8.290 nan 0.000 0.579 72 W N -0.193 121.222 121.300 0.191 0.000 2.238 72 W HA 0.552 5.212 4.660 -0.000 0.000 0.321 72 W C -0.399 176.384 176.519 0.440 0.000 1.293 72 W CA -0.316 57.178 57.345 0.247 0.000 1.204 72 W CB 0.917 30.435 29.460 0.096 0.000 1.167 72 W HN 0.479 nan 8.180 nan 0.000 0.553 73 Y N 3.298 123.953 120.300 0.592 0.000 2.332 73 Y HA 0.645 5.195 4.550 -0.000 0.000 0.326 73 Y C -0.695 175.452 175.900 0.411 0.000 0.978 73 Y CA -1.852 56.550 58.100 0.503 0.000 1.205 73 Y CB 0.520 39.245 38.460 0.442 0.000 1.131 73 Y HN 0.448 nan 8.280 nan 0.000 0.462 74 A N 5.610 128.412 122.820 -0.030 0.000 2.318 74 A HA 0.855 5.174 4.320 -0.001 0.000 0.324 74 A C -1.665 175.748 177.584 -0.284 0.000 1.170 74 A CA -0.614 51.336 52.037 -0.145 0.000 0.810 74 A CB 1.017 19.971 19.000 -0.077 0.000 1.198 74 A HN 0.528 nan 8.150 nan 0.000 0.484 75 V N 3.202 122.969 119.914 -0.245 0.000 2.709 75 V HA 0.424 4.543 4.120 -0.001 0.000 0.308 75 V C -2.578 173.405 176.094 -0.185 0.000 1.062 75 V CA -2.028 60.134 62.300 -0.230 0.000 0.901 75 V CB 1.904 33.619 31.823 -0.180 0.000 1.003 75 V HN 0.774 nan 8.190 nan 0.000 0.425 76 P HA 0.018 nan 4.420 nan 0.000 0.264 76 P C -0.238 176.968 177.300 -0.157 0.000 1.183 76 P CA 0.195 63.127 63.100 -0.280 0.000 0.763 76 P CB 0.419 31.802 31.700 -0.529 0.000 0.807 77 D N 2.946 123.304 120.400 -0.070 0.000 3.008 77 D HA 0.076 4.716 4.640 -0.001 0.000 0.242 77 D C -0.071 176.245 176.300 0.026 0.000 1.222 77 D CA 0.288 54.282 54.000 -0.009 0.000 0.883 77 D CB -0.491 40.302 40.800 -0.012 0.000 1.110 77 D HN 0.222 nan 8.370 nan 0.000 0.455 78 K N -0.375 120.067 120.400 0.071 0.000 2.378 78 K HA 0.299 4.619 4.320 -0.001 0.000 0.244 78 K C -0.225 176.503 176.600 0.213 0.000 1.039 78 K CA -0.933 55.434 56.287 0.133 0.000 0.863 78 K CB 1.813 34.413 32.500 0.166 0.000 1.326 78 K HN -0.058 nan 8.250 nan 0.000 0.460 79 E N 0.515 120.788 120.200 0.122 0.000 2.316 79 E HA 0.156 4.505 4.350 -0.001 0.000 0.275 79 E C -0.157 176.363 176.600 -0.133 0.000 1.029 79 E CA -0.312 56.109 56.400 0.034 0.000 0.871 79 E CB 0.770 30.470 29.700 0.001 0.000 1.022 79 E HN 0.678 nan 8.360 nan 0.000 0.418 80 G N 4.284 112.906 108.800 -0.297 0.000 2.494 80 G HA2 0.314 4.273 3.960 -0.001 0.000 0.270 80 G HA3 0.314 4.273 3.960 -0.001 0.000 0.270 80 G C -2.229 172.473 174.900 -0.331 0.000 1.423 80 G CA -0.818 43.861 45.100 -0.702 0.000 1.055 80 G HN 0.505 nan 8.290 nan 0.000 0.536 81 P HA 0.369 nan 4.420 nan 0.000 0.276 81 P C -1.025 176.074 177.300 -0.335 0.000 1.244 81 P CA -0.208 62.734 63.100 -0.263 0.000 0.801 81 P CB 0.798 32.445 31.700 -0.088 0.000 1.006 82 H N 0.527 119.624 119.070 0.044 0.000 2.573 82 H HA 0.416 4.972 4.556 -0.001 0.000 0.351 82 H C -1.976 173.384 175.328 0.053 0.000 1.163 82 H CA -1.911 54.158 56.048 0.035 0.000 1.205 82 H CB 0.741 30.530 29.762 0.045 0.000 1.605 82 H HN 0.356 nan 8.280 nan 0.000 0.525 83 P HA 0.261 nan 4.420 nan 0.000 0.272 83 P C -1.105 176.340 177.300 0.242 0.000 1.240 83 P CA -0.303 62.902 63.100 0.175 0.000 0.791 83 P CB 1.018 32.824 31.700 0.177 0.000 0.978 84 A N 1.460 124.388 122.820 0.180 0.000 2.556 84 A HA 0.816 5.135 4.320 -0.001 0.000 0.294 84 A C -1.176 176.346 177.584 -0.103 0.000 1.091 84 A CA -0.704 51.402 52.037 0.115 0.000 0.704 84 A CB 1.175 20.238 19.000 0.106 0.000 1.300 84 A HN 0.436 nan 8.150 nan 0.000 0.406 85 I N 0.629 121.077 120.570 -0.203 0.000 2.619 85 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 85 I C -1.080 174.836 176.117 -0.334 0.000 1.100 85 I CA -0.907 60.102 61.300 -0.485 0.000 1.043 85 I CB 2.390 39.806 38.000 -0.973 0.000 1.239 85 I HN 0.343 nan 8.210 nan 0.000 0.420 86 V N 6.085 125.778 119.914 -0.368 0.000 2.370 86 V HA 0.390 4.509 4.120 -0.001 0.000 0.283 86 V C 0.018 175.697 176.094 -0.692 0.000 1.023 86 V CA -0.618 61.434 62.300 -0.413 0.000 0.857 86 V CB 1.521 33.127 31.823 -0.361 0.000 0.985 86 V HN 0.539 nan 8.190 nan 0.000 0.443 87 K N 4.722 124.733 120.400 -0.648 0.000 2.274 87 K HA 0.469 4.788 4.320 -0.001 0.000 0.262 87 K C -1.798 174.511 176.600 -0.484 0.000 0.961 87 K CA -0.485 55.493 56.287 -0.515 0.000 0.833 87 K CB 1.429 33.737 32.500 -0.320 0.000 1.102 87 K HN 0.545 nan 8.250 nan 0.000 0.436 88 Y N 2.390 122.662 120.300 -0.047 0.000 2.387 88 Y HA 0.256 4.806 4.550 -0.000 0.000 0.336 88 Y C 0.574 176.490 175.900 0.026 0.000 1.067 88 Y CA -0.725 57.346 58.100 -0.050 0.000 1.114 88 Y CB 1.045 39.466 38.460 -0.065 0.000 1.208 88 Y HN 0.658 nan 8.280 nan 0.000 0.458 89 H N -0.743 118.444 119.070 0.196 0.000 2.544 89 H HA 0.768 5.324 4.556 -0.001 0.000 0.342 89 H C 0.292 175.728 175.328 0.179 0.000 1.185 89 H CA -1.183 54.959 56.048 0.156 0.000 1.264 89 H CB 0.763 30.591 29.762 0.111 0.000 1.607 89 H HN 0.813 nan 8.280 nan 0.000 0.550 90 G N -0.374 108.671 108.800 0.410 0.000 2.606 90 G HA2 0.083 4.043 3.960 -0.001 0.000 0.252 90 G HA3 0.083 4.043 3.960 -0.001 0.000 0.252 90 G C -1.034 174.112 174.900 0.410 0.000 1.206 90 G CA -0.677 44.640 45.100 0.362 0.000 0.861 90 G HN 0.748 nan 8.290 nan 0.000 0.561 91 Y N 0.898 121.312 120.300 0.189 0.000 2.677 91 Y HA -0.010 4.540 4.550 -0.001 0.000 0.335 91 Y C 1.346 177.345 175.900 0.166 0.000 1.162 91 Y CA 0.965 59.158 58.100 0.155 0.000 1.483 91 Y CB 0.189 38.702 38.460 0.090 0.000 1.209 91 Y HN 0.818 nan 8.280 nan 0.000 0.528 92 N N 2.878 121.471 118.700 -0.178 0.000 2.681 92 N HA -0.268 4.472 4.740 -0.001 0.000 0.250 92 N C -0.402 175.139 175.510 0.052 0.000 1.133 92 N CA 1.232 54.249 53.050 -0.056 0.000 0.732 92 N CB -1.121 37.437 38.487 0.117 0.000 1.107 92 N HN 0.730 nan 8.380 nan 0.000 0.559 93 A N -1.432 121.459 122.820 0.117 0.000 2.564 93 A HA 0.429 4.748 4.320 -0.001 0.000 0.279 93 A C 0.478 178.159 177.584 0.163 0.000 1.232 93 A CA 0.345 52.510 52.037 0.213 0.000 0.950 93 A CB 0.403 19.581 19.000 0.296 0.000 1.138 93 A HN 0.334 nan 8.150 nan 0.000 0.526 94 S N 0.027 115.637 115.700 -0.149 0.000 2.442 94 S HA 0.612 5.082 4.470 -0.001 0.000 0.297 94 S C -1.326 173.193 174.600 -0.134 0.000 1.131 94 S CA -0.219 57.850 58.200 -0.217 0.000 1.092 94 S CB 0.137 62.885 63.200 -0.753 0.000 0.998 94 S HN 0.289 nan 8.310 nan 0.000 0.478 95 Y N 3.215 123.494 120.300 -0.034 0.000 2.587 95 Y HA 0.294 4.844 4.550 -0.001 0.000 0.328 95 Y C 0.591 176.527 175.900 0.059 0.000 0.980 95 Y CA -0.913 57.199 58.100 0.021 0.000 1.272 95 Y CB 0.560 39.046 38.460 0.044 0.000 1.094 95 Y HN 0.738 nan 8.280 nan 0.000 0.503 96 D N 2.787 123.273 120.400 0.144 0.000 2.811 96 D HA -0.214 4.425 4.640 -0.001 0.000 0.231 96 D C 1.357 177.869 176.300 0.353 0.000 1.157 96 D CA 1.728 55.855 54.000 0.212 0.000 0.716 96 D CB -0.838 40.099 40.800 0.229 0.000 1.077 96 D HN 1.082 nan 8.370 nan 0.000 0.428 97 G N 0.160 109.089 108.800 0.215 0.000 2.162 97 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.260 97 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.260 97 G C 0.333 175.438 174.900 0.342 0.000 0.976 97 G CA 0.718 45.974 45.100 0.260 0.000 0.655 97 G HN 0.397 nan 8.290 nan 0.000 0.533 98 E N -2.112 118.219 120.200 0.220 0.000 2.389 98 E HA -0.241 4.109 4.350 -0.001 0.000 0.243 98 E C 1.400 178.027 176.600 0.045 0.000 1.154 98 E CA 0.928 57.412 56.400 0.140 0.000 0.723 98 E CB -1.756 28.041 29.700 0.162 0.000 1.261 98 E HN 0.950 nan 8.360 nan 0.000 0.390 99 I N 0.088 120.533 120.570 -0.209 0.000 2.248 99 I HA -0.360 3.810 4.170 -0.001 0.000 0.248 99 I C 1.976 177.824 176.117 -0.448 0.000 1.107 99 I CA 1.599 62.504 61.300 -0.660 0.000 1.373 99 I CB 0.027 37.225 38.000 -1.337 0.000 1.055 99 I HN 0.397 nan 8.210 nan 0.000 0.418 100 H N 0.049 119.086 119.070 -0.055 0.000 2.389 100 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 100 H C 2.007 177.325 175.328 -0.018 0.000 1.081 100 H CA 1.635 57.685 56.048 0.004 0.000 1.345 100 H CB -0.428 29.365 29.762 0.053 0.000 1.393 100 H HN 0.553 nan 8.280 nan 0.000 0.520 101 E N 0.434 120.697 120.200 0.104 0.000 2.077 101 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 101 E C 1.961 178.662 176.600 0.169 0.000 0.989 101 E CA 0.734 57.190 56.400 0.093 0.000 0.800 101 E CB 0.126 29.911 29.700 0.140 0.000 0.746 101 E HN 0.110 nan 8.360 nan 0.000 0.452 102 M N 0.098 119.801 119.600 0.170 0.000 2.117 102 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 102 M C 2.123 178.492 176.300 0.116 0.000 1.065 102 M CA 0.946 56.375 55.300 0.215 0.000 1.114 102 M CB -0.200 32.503 32.600 0.172 0.000 1.361 102 M HN 0.034 nan 8.290 nan 0.000 0.408 103 V N 0.644 120.517 119.914 -0.069 0.000 2.287 103 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 103 V C 2.117 178.207 176.094 -0.007 0.000 1.053 103 V CA 1.820 64.022 62.300 -0.163 0.000 1.027 103 V CB -0.885 30.669 31.823 -0.448 0.000 0.646 103 V HN 0.464 nan 8.190 nan 0.000 0.447 104 N N -0.933 117.785 118.700 0.030 0.000 2.120 104 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 104 N C 1.554 177.151 175.510 0.145 0.000 1.024 104 N CA 1.632 54.714 53.050 0.054 0.000 0.852 104 N CB -0.467 37.997 38.487 -0.040 0.000 1.003 104 N HN 0.623 nan 8.380 nan 0.000 0.424 105 W N 1.595 122.953 121.300 0.097 0.000 2.342 105 W HA -0.096 4.564 4.660 -0.001 0.000 0.297 105 W C 2.487 179.130 176.519 0.207 0.000 1.213 105 W CA 1.290 58.713 57.345 0.131 0.000 1.251 105 W CB -0.275 29.211 29.460 0.042 0.000 1.136 105 W HN 0.072 nan 8.180 nan 0.000 0.526 106 A N -0.090 122.923 122.820 0.322 0.000 1.898 106 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 106 A C 1.883 179.515 177.584 0.081 0.000 1.181 106 A CA 1.336 53.458 52.037 0.142 0.000 0.620 106 A CB -0.995 18.011 19.000 0.009 0.000 0.819 106 A HN 0.297 nan 8.150 nan 0.000 0.442 107 L N -1.207 120.068 121.223 0.087 0.000 2.275 107 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 107 L C 2.187 179.063 176.870 0.010 0.000 1.119 107 L CA 0.865 55.719 54.840 0.023 0.000 0.790 107 L CB -0.622 41.439 42.059 0.003 0.000 0.919 107 L HN 0.499 nan 8.230 nan 0.000 0.443 108 H N -0.208 118.898 119.070 0.061 0.000 2.555 108 H HA 0.026 4.582 4.556 -0.000 0.000 0.269 108 H C 1.532 176.815 175.328 -0.075 0.000 0.988 108 H CA 0.861 56.958 56.048 0.081 0.000 1.178 108 H CB 0.526 30.440 29.762 0.254 0.000 1.373 108 H HN 0.501 nan 8.280 nan 0.000 0.588 109 G N 0.050 108.834 108.800 -0.027 0.000 2.154 109 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.186 109 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.186 109 G C -0.710 173.993 174.900 -0.329 0.000 1.000 109 G CA -0.521 44.439 45.100 -0.233 0.000 0.664 109 G HN 0.275 nan 8.290 nan 0.000 0.513 110 Y N 0.874 121.228 120.300 0.091 0.000 2.335 110 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 110 Y C 0.706 176.618 175.900 0.020 0.000 0.977 110 Y CA -0.555 57.581 58.100 0.060 0.000 1.114 110 Y CB 1.837 40.328 38.460 0.052 0.000 1.182 110 Y HN 0.429 nan 8.280 nan 0.000 0.463 111 A N 3.022 125.945 122.820 0.171 0.000 2.476 111 A HA 0.439 4.758 4.320 -0.001 0.000 0.275 111 A C -0.065 177.662 177.584 0.238 0.000 1.133 111 A CA 0.152 52.280 52.037 0.151 0.000 0.797 111 A CB -0.472 18.698 19.000 0.284 0.000 1.081 111 A HN 0.699 nan 8.150 nan 0.000 0.510 112 T N 3.088 117.762 114.554 0.199 0.000 2.841 112 T HA 0.511 4.860 4.350 -0.001 0.000 0.285 112 T C -1.110 173.835 174.700 0.409 0.000 0.991 112 T CA -0.118 62.098 62.100 0.195 0.000 0.966 112 T CB 0.726 69.650 68.868 0.093 0.000 0.962 112 T HN 0.486 nan 8.240 nan 0.000 0.438 113 F N 2.544 122.600 119.950 0.178 0.000 2.449 113 F HA 0.658 5.185 4.527 -0.001 0.000 0.342 113 F C 0.283 176.109 175.800 0.043 0.000 1.127 113 F CA -1.165 56.959 58.000 0.206 0.000 0.975 113 F CB 1.191 40.264 39.000 0.123 0.000 1.146 113 F HN 0.618 nan 8.300 nan 0.000 0.444 114 G N 7.641 116.165 108.800 -0.461 0.000 2.696 114 G HA2 0.262 4.221 3.960 -0.001 0.000 0.329 114 G HA3 0.262 4.221 3.960 -0.001 0.000 0.329 114 G C -0.234 174.156 174.900 -0.851 0.000 0.973 114 G CA -0.701 44.117 45.100 -0.470 0.000 1.257 114 G HN 0.773 nan 8.290 nan 0.000 0.456 115 M N 3.236 122.279 119.600 -0.928 0.000 2.303 115 M HA 0.191 4.670 4.480 -0.001 0.000 0.350 115 M C -0.435 175.799 176.300 -0.111 0.000 1.518 115 M CA 0.160 55.115 55.300 -0.575 0.000 1.070 115 M CB 0.238 32.834 32.600 -0.007 0.000 1.910 115 M HN 0.194 nan 8.290 nan 0.000 0.458 116 L N 6.114 127.305 121.223 -0.054 0.000 2.292 116 L HA 0.360 4.700 4.340 -0.001 0.000 0.284 116 L C -0.384 176.548 176.870 0.103 0.000 1.065 116 L CA -0.984 53.922 54.840 0.111 0.000 0.806 116 L CB 1.191 43.236 42.059 -0.023 0.000 1.175 116 L HN 0.416 nan 8.230 nan 0.000 0.431 117 V N 3.710 123.752 119.914 0.213 0.000 2.508 117 V HA 0.096 4.216 4.120 -0.001 0.000 0.281 117 V C 0.569 176.625 176.094 -0.064 0.000 1.041 117 V CA -0.621 61.663 62.300 -0.027 0.000 1.016 117 V CB 0.783 32.486 31.823 -0.200 0.000 0.984 117 V HN 0.805 nan 8.190 nan 0.000 0.478 118 R N 4.061 124.504 120.500 -0.095 0.000 2.504 118 R HA 0.335 4.674 4.340 -0.001 0.000 0.291 118 R C 1.093 177.366 176.300 -0.045 0.000 0.974 118 R CA 0.534 56.592 56.100 -0.070 0.000 1.077 118 R CB -0.420 29.834 30.300 -0.076 0.000 0.926 118 R HN 1.099 nan 8.270 nan 0.000 0.407 119 G N 1.981 110.787 108.800 0.011 0.000 2.253 119 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.251 119 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.251 119 G C 0.827 175.770 174.900 0.071 0.000 0.998 119 G CA 0.538 45.713 45.100 0.125 0.000 0.621 119 G HN 0.661 nan 8.290 nan 0.000 0.524 120 Q N -1.148 118.509 119.800 -0.237 0.000 2.287 120 Q HA 0.303 4.643 4.340 -0.001 0.000 0.201 120 Q C 1.049 176.980 176.000 -0.114 0.000 0.946 120 Q CA 1.359 56.947 55.803 -0.359 0.000 0.868 120 Q CB 0.410 28.773 28.738 -0.626 0.000 0.967 120 Q HN 0.457 nan 8.270 nan 0.000 0.516 121 Q N -0.979 118.770 119.800 -0.085 0.000 2.296 121 Q HA 0.247 4.587 4.340 -0.001 0.000 0.254 121 Q C -0.596 175.365 176.000 -0.064 0.000 0.936 121 Q CA 0.201 55.951 55.803 -0.088 0.000 0.834 121 Q CB 1.234 29.862 28.738 -0.183 0.000 1.340 121 Q HN 0.190 nan 8.270 nan 0.000 0.428 122 S N 1.056 116.720 115.700 -0.059 0.000 1.794 122 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 122 S C 0.389 174.950 174.600 -0.066 0.000 0.924 122 S CA 1.858 60.015 58.200 -0.073 0.000 1.546 122 S CB -1.452 61.674 63.200 -0.124 0.000 2.033 122 S HN 0.717 nan 8.310 nan 0.000 0.543 123 S N 2.136 117.798 115.700 -0.063 0.000 2.576 123 S HA 0.298 4.768 4.470 -0.001 0.000 0.276 123 S C 0.065 174.640 174.600 -0.040 0.000 1.339 123 S CA -0.266 57.894 58.200 -0.065 0.000 1.039 123 S CB 1.073 64.233 63.200 -0.066 0.000 0.902 123 S HN 0.484 nan 8.310 nan 0.000 0.516 124 E N 1.457 121.630 120.200 -0.044 0.000 2.289 124 E HA 0.063 4.412 4.350 -0.001 0.000 0.278 124 E C -1.118 175.479 176.600 -0.005 0.000 1.032 124 E CA -0.479 55.909 56.400 -0.019 0.000 0.854 124 E CB 0.594 30.276 29.700 -0.029 0.000 1.046 124 E HN 0.402 nan 8.360 nan 0.000 0.409 125 D N 3.462 123.879 120.400 0.029 0.000 2.443 125 D HA 0.051 4.690 4.640 -0.001 0.000 0.221 125 D C 0.721 177.046 176.300 0.041 0.000 1.097 125 D CA -0.312 53.719 54.000 0.050 0.000 0.865 125 D CB 1.066 41.941 40.800 0.126 0.000 1.034 125 D HN 0.487 nan 8.370 nan 0.000 0.511 126 T N -0.338 114.226 114.554 0.017 0.000 3.088 126 T HA -0.003 4.347 4.350 -0.001 0.000 0.259 126 T C 1.027 175.729 174.700 0.003 0.000 1.122 126 T CA -0.126 61.972 62.100 -0.004 0.000 1.095 126 T CB -0.290 68.554 68.868 -0.041 0.000 0.930 126 T HN 0.301 nan 8.240 nan 0.000 0.508 127 S N 2.509 118.230 115.700 0.036 0.000 2.549 127 S HA 0.436 4.906 4.470 -0.001 0.000 0.283 127 S C 0.529 175.154 174.600 0.042 0.000 1.320 127 S CA -1.118 57.112 58.200 0.051 0.000 1.058 127 S CB -0.037 63.222 63.200 0.098 0.000 0.882 127 S HN 0.600 nan 8.310 nan 0.000 0.498 128 I N 0.486 121.072 120.570 0.026 0.000 3.432 128 I HA 0.520 4.689 4.170 -0.001 0.000 0.291 128 I C -0.185 175.936 176.117 0.008 0.000 1.127 128 I CA -0.944 60.366 61.300 0.018 0.000 0.962 128 I CB 0.790 38.795 38.000 0.009 0.000 1.550 128 I HN 0.540 nan 8.210 nan 0.000 0.736 129 S N 2.522 118.224 115.700 0.002 0.000 2.512 129 S HA 0.337 4.806 4.470 -0.001 0.000 0.291 129 S C -1.624 172.935 174.600 -0.067 0.000 1.151 129 S CA -0.880 57.309 58.200 -0.018 0.000 1.120 129 S CB 0.603 63.842 63.200 0.065 0.000 1.029 129 S HN 0.615 nan 8.310 nan 0.000 0.485 130 P HA -0.062 nan 4.420 nan 0.000 0.221 130 P C 0.438 177.753 177.300 0.026 0.000 1.150 130 P CA 1.298 64.368 63.100 -0.050 0.000 0.800 130 P CB 0.008 31.704 31.700 -0.007 0.000 0.787 131 H N -4.047 115.092 119.070 0.115 0.000 3.650 131 H HA 0.501 5.057 4.556 -0.001 0.000 0.260 131 H C 0.597 176.008 175.328 0.138 0.000 1.194 131 H CA -0.243 55.879 56.048 0.123 0.000 1.135 131 H CB -0.195 29.658 29.762 0.151 0.000 1.612 131 H HN 0.177 nan 8.280 nan 0.000 0.703 132 G N 0.720 109.639 108.800 0.197 0.000 2.879 132 G HA2 0.198 4.158 3.960 -0.001 0.000 0.686 132 G HA3 0.198 4.158 3.960 -0.001 0.000 0.686 132 G C -0.942 174.220 174.900 0.437 0.000 1.115 132 G CA -0.362 44.849 45.100 0.184 0.000 0.770 132 G HN 1.131 nan 8.290 nan 0.000 0.601 133 H N -0.613 118.607 119.070 0.251 0.000 3.016 133 H HA 0.914 5.470 4.556 -0.001 0.000 0.362 133 H C 0.288 175.742 175.328 0.210 0.000 1.233 133 H CA -0.255 55.978 56.048 0.309 0.000 1.124 133 H CB 0.877 30.689 29.762 0.083 0.000 1.850 133 H HN 1.672 nan 8.280 nan 0.000 0.549 134 A N 1.483 124.564 122.820 0.434 0.000 2.406 134 A HA 0.346 4.666 4.320 -0.001 0.000 0.243 134 A C 0.024 177.736 177.584 0.213 0.000 1.082 134 A CA -0.430 51.753 52.037 0.243 0.000 0.786 134 A CB -0.116 19.029 19.000 0.242 0.000 1.029 134 A HN 0.861 nan 8.150 nan 0.000 0.495 135 L N 1.764 123.034 121.223 0.080 0.000 2.706 135 L HA 0.377 4.716 4.340 -0.001 0.000 0.282 135 L C 0.738 177.619 176.870 0.019 0.000 1.219 135 L CA 2.215 57.063 54.840 0.014 0.000 0.935 135 L CB -1.082 40.973 42.059 -0.006 0.000 1.204 135 L HN 1.946 nan 8.230 nan 0.000 0.491 136 G N 4.216 112.947 108.800 -0.115 0.000 2.373 136 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.634 136 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.634 136 G C -0.090 174.562 174.900 -0.414 0.000 1.267 136 G CA -0.147 44.808 45.100 -0.242 0.000 1.008 136 G HN 0.639 nan 8.290 nan 0.000 0.497 137 W N -0.245 120.957 121.300 -0.165 0.000 3.013 137 W HA 0.175 4.835 4.660 -0.001 0.000 0.280 137 W C 2.337 178.598 176.519 -0.430 0.000 1.249 137 W CA 0.409 57.373 57.345 -0.635 0.000 1.577 137 W CB -0.216 28.536 29.460 -1.180 0.000 1.057 137 W HN 0.338 nan 8.180 nan 0.000 0.613 138 M N 0.382 120.093 119.600 0.184 0.000 2.279 138 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 138 M C 1.598 177.997 176.300 0.166 0.000 1.062 138 M CA 1.692 57.150 55.300 0.263 0.000 1.099 138 M CB -1.796 30.951 32.600 0.245 0.000 1.394 138 M HN -0.055 nan 8.290 nan 0.000 0.426 139 T N -3.833 110.699 114.554 -0.036 0.000 3.132 139 T HA 0.181 4.531 4.350 -0.001 0.000 0.274 139 T C 0.493 175.103 174.700 -0.149 0.000 1.011 139 T CA -0.446 61.548 62.100 -0.176 0.000 0.899 139 T CB 0.315 68.897 68.868 -0.476 0.000 1.089 139 T HN 0.183 nan 8.240 nan 0.000 0.543 140 K N 1.814 122.025 120.400 -0.315 0.000 2.382 140 K HA 0.378 4.698 4.320 -0.001 0.000 0.286 140 K C 1.271 177.802 176.600 -0.115 0.000 1.062 140 K CA 0.884 56.909 56.287 -0.436 0.000 1.000 140 K CB -0.575 31.517 32.500 -0.680 0.000 0.954 140 K HN 0.457 nan 8.250 nan 0.000 0.470 141 G N 4.398 113.115 108.800 -0.139 0.000 2.153 141 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 141 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 141 G C 0.523 175.658 174.900 0.392 0.000 0.994 141 G CA 0.325 45.445 45.100 0.032 0.000 0.698 141 G HN 0.782 nan 8.290 nan 0.000 0.521 142 I N -0.052 120.764 120.570 0.409 0.000 2.916 142 I HA 0.046 4.215 4.170 -0.001 0.000 0.267 142 I C 2.216 178.345 176.117 0.020 0.000 1.263 142 I CA 0.763 62.102 61.300 0.065 0.000 1.471 142 I CB 0.006 37.850 38.000 -0.260 0.000 1.089 142 I HN 0.363 nan 8.210 nan 0.000 0.468 143 L N -0.017 121.302 121.223 0.159 0.000 2.610 143 L HA 0.063 4.403 4.340 -0.001 0.000 0.232 143 L C -0.044 176.870 176.870 0.073 0.000 1.149 143 L CA 0.347 55.207 54.840 0.033 0.000 0.872 143 L CB -0.383 41.610 42.059 -0.111 0.000 0.992 143 L HN 0.223 nan 8.230 nan 0.000 0.447 144 D N -0.369 120.088 120.400 0.096 0.000 2.931 144 D HA 0.063 4.702 4.640 -0.001 0.000 0.215 144 D C 0.670 176.981 176.300 0.017 0.000 1.297 144 D CA -0.386 53.639 54.000 0.040 0.000 0.892 144 D CB 1.434 42.277 40.800 0.072 0.000 1.642 144 D HN 0.012 nan 8.370 nan 0.000 0.560 145 K N 2.164 122.483 120.400 -0.136 0.000 2.113 145 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 145 K C 0.401 176.986 176.600 -0.026 0.000 1.047 145 K CA 1.285 57.413 56.287 -0.264 0.000 0.928 145 K CB 0.079 31.849 32.500 -1.217 0.000 0.716 145 K HN 0.170 nan 8.250 nan 0.000 0.446 146 D N 1.051 121.459 120.400 0.014 0.000 2.219 146 D HA -0.087 4.552 4.640 -0.001 0.000 0.205 146 D C 1.742 178.148 176.300 0.177 0.000 0.970 146 D CA 1.860 55.957 54.000 0.161 0.000 0.851 146 D CB 0.026 40.896 40.800 0.117 0.000 0.943 146 D HN 0.623 nan 8.370 nan 0.000 0.488 147 T N -3.020 111.621 114.554 0.144 0.000 3.040 147 T HA -0.000 4.349 4.350 -0.001 0.000 0.250 147 T C 0.712 175.480 174.700 0.114 0.000 1.058 147 T CA -0.536 61.642 62.100 0.131 0.000 0.988 147 T CB -0.326 68.607 68.868 0.109 0.000 0.993 147 T HN -0.062 nan 8.240 nan 0.000 0.519 148 Y N 2.197 122.473 120.300 -0.040 0.000 2.511 148 Y HA 0.219 4.769 4.550 -0.001 0.000 0.332 148 Y C 1.374 177.145 175.900 -0.213 0.000 1.177 148 Y CA -2.064 55.934 58.100 -0.169 0.000 1.422 148 Y CB 0.259 38.497 38.460 -0.370 0.000 1.271 148 Y HN 0.172 nan 8.280 nan 0.000 0.550 149 Y N 4.918 124.643 120.300 -0.958 0.000 2.062 149 Y HA -0.391 4.159 4.550 -0.001 0.000 0.276 149 Y C 1.372 176.732 175.900 -0.900 0.000 1.189 149 Y CA 2.437 60.013 58.100 -0.873 0.000 1.130 149 Y CB -0.741 37.162 38.460 -0.929 0.000 0.959 149 Y HN 0.769 nan 8.280 nan 0.000 0.499 150 Y N 0.075 119.639 120.300 -1.227 0.000 2.571 150 Y HA -0.059 4.491 4.550 -0.001 0.000 0.294 150 Y C 2.635 178.146 175.900 -0.648 0.000 1.141 150 Y CA 1.159 58.712 58.100 -0.911 0.000 1.308 150 Y CB -0.486 37.529 38.460 -0.742 0.000 1.002 150 Y HN 0.127 nan 8.280 nan 0.000 0.551 151 R N 0.163 120.455 120.500 -0.346 0.000 2.070 151 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 151 R C 2.542 178.704 176.300 -0.230 0.000 1.138 151 R CA 1.646 57.767 56.100 0.035 0.000 0.936 151 R CB -0.875 29.456 30.300 0.052 0.000 0.839 151 R HN 0.408 nan 8.270 nan 0.000 0.429 152 G N 0.157 108.746 108.800 -0.351 0.000 2.440 152 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 152 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 152 G C 1.446 176.270 174.900 -0.125 0.000 1.154 152 G CA 1.073 46.045 45.100 -0.213 0.000 0.767 152 G HN 0.258 nan 8.290 nan 0.000 0.552 153 V N 0.014 119.783 119.914 -0.243 0.000 2.295 153 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 153 V C 2.488 178.680 176.094 0.163 0.000 1.049 153 V CA 1.457 63.688 62.300 -0.115 0.000 1.024 153 V CB -0.751 30.944 31.823 -0.214 0.000 0.648 153 V HN 0.368 nan 8.190 nan 0.000 0.447 154 Y N 0.109 120.432 120.300 0.039 0.000 2.224 154 Y HA -0.119 4.430 4.550 -0.001 0.000 0.289 154 Y C 2.307 178.207 175.900 0.001 0.000 1.146 154 Y CA 0.763 58.884 58.100 0.035 0.000 1.182 154 Y CB -0.942 37.617 38.460 0.165 0.000 0.983 154 Y HN 0.185 nan 8.280 nan 0.000 0.524 155 L N -0.563 120.772 121.223 0.186 0.000 2.093 155 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 155 L C 1.956 178.905 176.870 0.131 0.000 1.085 155 L CA 1.167 56.073 54.840 0.109 0.000 0.755 155 L CB -0.491 41.580 42.059 0.019 0.000 0.904 155 L HN 0.073 nan 8.230 nan 0.000 0.435 156 D N 0.519 121.010 120.400 0.152 0.000 2.144 156 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 156 D C 2.254 178.709 176.300 0.259 0.000 0.984 156 D CA 1.505 55.645 54.000 0.233 0.000 0.834 156 D CB -0.047 40.859 40.800 0.178 0.000 0.955 156 D HN 0.313 nan 8.370 nan 0.000 0.465 157 A N 0.651 123.565 122.820 0.157 0.000 1.902 157 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 157 A C 2.545 180.211 177.584 0.137 0.000 1.181 157 A CA 1.206 53.330 52.037 0.144 0.000 0.623 157 A CB -0.738 18.114 19.000 -0.248 0.000 0.818 157 A HN 0.146 nan 8.150 nan 0.000 0.443 158 V N 0.079 120.019 119.914 0.043 0.000 2.295 158 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 158 V C 2.686 178.765 176.094 -0.025 0.000 1.049 158 V CA 2.360 64.659 62.300 -0.001 0.000 1.024 158 V CB -0.791 31.019 31.823 -0.021 0.000 0.648 158 V HN 0.638 nan 8.190 nan 0.000 0.447 159 R N 1.110 121.606 120.500 -0.007 0.000 2.096 159 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 159 R C 2.131 178.197 176.300 -0.390 0.000 1.127 159 R CA 1.852 57.869 56.100 -0.138 0.000 0.968 159 R CB -1.060 29.237 30.300 -0.005 0.000 0.861 159 R HN 0.452 nan 8.270 nan 0.000 0.440 160 A N 0.490 123.193 122.820 -0.194 0.000 1.892 160 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 160 A C 2.285 179.713 177.584 -0.259 0.000 1.188 160 A CA 1.771 53.693 52.037 -0.191 0.000 0.631 160 A CB -0.710 18.499 19.000 0.348 0.000 0.822 160 A HN 0.375 nan 8.150 nan 0.000 0.447 161 L N -0.917 120.226 121.223 -0.134 0.000 2.056 161 L HA -0.196 4.144 4.340 -0.001 0.000 0.207 161 L C 2.621 179.347 176.870 -0.241 0.000 1.078 161 L CA 1.623 56.371 54.840 -0.152 0.000 0.749 161 L CB -0.518 41.499 42.059 -0.070 0.000 0.901 161 L HN 0.476 nan 8.230 nan 0.000 0.433 162 E N -0.597 119.452 120.200 -0.252 0.000 2.077 162 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 162 E C 2.261 178.627 176.600 -0.391 0.000 0.989 162 E CA 1.308 57.548 56.400 -0.266 0.000 0.800 162 E CB -0.073 29.499 29.700 -0.214 0.000 0.746 162 E HN 0.260 nan 8.360 nan 0.000 0.452 163 V N 1.572 121.157 119.914 -0.549 0.000 2.270 163 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 163 V C 2.291 177.719 176.094 -1.111 0.000 1.043 163 V CA 1.476 63.334 62.300 -0.737 0.000 1.014 163 V CB -0.307 30.994 31.823 -0.870 0.000 0.645 163 V HN 0.305 nan 8.190 nan 0.000 0.447 164 I N 0.829 120.806 120.570 -0.989 0.000 2.286 164 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 164 I C 2.609 178.313 176.117 -0.688 0.000 1.115 164 I CA 1.882 62.562 61.300 -1.033 0.000 1.392 164 I CB -0.083 37.623 38.000 -0.490 0.000 1.065 164 I HN 0.547 nan 8.210 nan 0.000 0.418 165 S N -0.276 115.157 115.700 -0.444 0.000 2.447 165 S HA -0.142 4.328 4.470 -0.001 0.000 0.233 165 S C 1.985 176.446 174.600 -0.231 0.000 1.006 165 S CA 1.044 59.091 58.200 -0.254 0.000 0.957 165 S CB -0.639 62.451 63.200 -0.185 0.000 0.773 165 S HN 0.625 nan 8.310 nan 0.000 0.507 166 S N 0.241 115.733 115.700 -0.345 0.000 2.522 166 S HA 0.232 4.702 4.470 -0.001 0.000 0.227 166 S C 0.159 174.751 174.600 -0.013 0.000 0.986 166 S CA -0.533 57.551 58.200 -0.194 0.000 0.929 166 S CB -0.696 62.378 63.200 -0.209 0.000 0.769 166 S HN 0.328 nan 8.310 nan 0.000 0.529 167 F N 3.181 123.069 119.950 -0.104 0.000 2.443 167 F HA 0.371 4.898 4.527 -0.001 0.000 0.353 167 F C 1.294 177.073 175.800 -0.035 0.000 1.101 167 F CA -1.924 56.030 58.000 -0.077 0.000 1.226 167 F CB 0.173 39.128 39.000 -0.075 0.000 1.140 167 F HN 0.007 nan 8.300 nan 0.000 0.557 168 D N 1.147 121.645 120.400 0.165 0.000 2.149 168 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 168 D C 1.927 178.274 176.300 0.077 0.000 0.990 168 D CA 1.487 55.535 54.000 0.079 0.000 0.839 168 D CB -0.110 40.712 40.800 0.037 0.000 0.948 168 D HN 0.754 nan 8.370 nan 0.000 0.460 169 E N 0.776 121.049 120.200 0.120 0.000 2.511 169 E HA -0.046 4.303 4.350 -0.001 0.000 0.196 169 E C 0.644 177.343 176.600 0.165 0.000 1.066 169 E CA 0.032 56.505 56.400 0.122 0.000 0.871 169 E CB 0.170 29.977 29.700 0.178 0.000 0.863 169 E HN 0.152 nan 8.360 nan 0.000 0.520 170 V N 0.288 120.309 119.914 0.180 0.000 2.581 170 V HA 0.314 4.433 4.120 -0.001 0.000 0.303 170 V C -0.878 175.257 176.094 0.069 0.000 1.041 170 V CA -0.983 61.412 62.300 0.157 0.000 0.907 170 V CB 1.824 33.759 31.823 0.187 0.000 0.994 170 V HN -0.005 nan 8.190 nan 0.000 0.442 171 D N 4.202 124.635 120.400 0.055 0.000 2.393 171 D HA 0.168 4.808 4.640 -0.001 0.000 0.232 171 D C 1.326 177.635 176.300 0.014 0.000 1.192 171 D CA 0.201 54.215 54.000 0.023 0.000 0.882 171 D CB 1.318 42.130 40.800 0.020 0.000 1.038 171 D HN 0.867 nan 8.370 nan 0.000 0.499 172 E N 1.180 121.376 120.200 -0.006 0.000 2.265 172 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 172 E C 1.132 177.720 176.600 -0.020 0.000 0.996 172 E CA 1.048 57.432 56.400 -0.027 0.000 0.832 172 E CB -0.406 29.269 29.700 -0.042 0.000 0.756 172 E HN 0.453 nan 8.360 nan 0.000 0.491 173 T N -1.181 113.369 114.554 -0.007 0.000 3.113 173 T HA 0.065 4.415 4.350 -0.001 0.000 0.256 173 T C 1.170 175.878 174.700 0.012 0.000 1.131 173 T CA -0.124 61.975 62.100 -0.001 0.000 1.074 173 T CB -0.051 68.818 68.868 0.001 0.000 0.944 173 T HN 0.058 nan 8.240 nan 0.000 0.516 174 R N 0.756 121.268 120.500 0.020 0.000 2.782 174 R HA 0.482 4.821 4.340 -0.001 0.000 0.293 174 R C -1.094 175.226 176.300 0.033 0.000 1.333 174 R CA -0.265 55.861 56.100 0.043 0.000 1.479 174 R CB 0.493 30.832 30.300 0.065 0.000 1.306 174 R HN 0.404 nan 8.270 nan 0.000 0.654 175 I N 0.417 120.985 120.570 -0.004 0.000 2.406 175 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 175 I C 0.644 176.715 176.117 -0.078 0.000 0.999 175 I CA -0.762 60.508 61.300 -0.051 0.000 1.124 175 I CB 2.079 40.043 38.000 -0.060 0.000 1.289 175 I HN 0.228 nan 8.210 nan 0.000 0.441 176 G N 4.936 113.614 108.800 -0.203 0.000 2.471 176 G HA2 0.714 4.673 3.960 -0.001 0.000 0.332 176 G HA3 0.714 4.673 3.960 -0.001 0.000 0.332 176 G C -0.747 174.013 174.900 -0.234 0.000 1.176 176 G CA -0.522 44.448 45.100 -0.218 0.000 0.949 176 G HN 0.494 nan 8.290 nan 0.000 0.488 177 V N -1.915 117.984 119.914 -0.024 0.000 2.735 177 V HA 0.935 5.055 4.120 -0.001 0.000 0.310 177 V C -0.247 175.926 176.094 0.133 0.000 1.061 177 V CA -0.657 61.636 62.300 -0.012 0.000 0.913 177 V CB 1.414 33.324 31.823 0.144 0.000 1.005 177 V HN 0.971 nan 8.190 nan 0.000 0.428 178 T N 1.442 116.014 114.554 0.031 0.000 2.853 178 T HA 0.893 5.243 4.350 -0.001 0.000 0.311 178 T C -0.428 174.339 174.700 0.113 0.000 1.307 178 T CA 0.307 62.485 62.100 0.129 0.000 1.019 178 T CB 1.594 70.583 68.868 0.202 0.000 1.264 178 T HN 2.272 nan 8.240 nan 0.000 0.497 179 G N 0.024 108.906 108.800 0.136 0.000 2.340 179 G HA2 0.507 4.467 3.960 -0.001 0.000 0.298 179 G HA3 0.507 4.467 3.960 -0.001 0.000 0.298 179 G C -0.731 174.202 174.900 0.055 0.000 1.498 179 G CA -0.056 45.127 45.100 0.139 0.000 0.847 179 G HN 0.964 nan 8.290 nan 0.000 0.594 180 G N -0.737 108.085 108.800 0.037 0.000 2.416 180 G HA2 0.723 4.683 3.960 -0.001 0.000 0.329 180 G HA3 0.723 4.683 3.960 -0.001 0.000 0.329 180 G C 0.570 175.515 174.900 0.075 0.000 1.173 180 G CA 1.072 46.095 45.100 -0.129 0.000 0.929 180 G HN 2.132 nan 8.290 nan 0.000 0.475 181 S N 0.291 116.066 115.700 0.125 0.000 4.140 181 S HA -0.390 4.079 4.470 -0.001 0.000 0.618 181 S C 2.023 176.817 174.600 0.322 0.000 1.896 181 S CA 2.028 60.458 58.200 0.385 0.000 4.240 181 S CB -1.636 61.877 63.200 0.522 0.000 0.208 181 S HN 1.103 nan 8.310 nan 0.000 0.487 182 Q N 1.022 121.013 119.800 0.318 0.000 2.133 182 Q HA -0.128 4.211 4.340 -0.001 0.000 0.208 182 Q C 2.146 178.266 176.000 0.201 0.000 0.991 182 Q CA 2.473 58.494 55.803 0.364 0.000 0.867 182 Q CB -1.158 27.821 28.738 0.402 0.000 0.911 182 Q HN 0.816 nan 8.270 nan 0.000 0.417 183 G N -0.498 108.405 108.800 0.173 0.000 2.432 183 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 183 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 183 G C 1.278 176.246 174.900 0.113 0.000 1.135 183 G CA 0.633 45.825 45.100 0.153 0.000 0.767 183 G HN 0.536 nan 8.290 nan 0.000 0.550 184 G N 0.740 109.589 108.800 0.081 0.000 2.408 184 G HA2 0.093 4.053 3.960 -0.001 0.000 0.217 184 G HA3 0.093 4.053 3.960 -0.001 0.000 0.217 184 G C 1.736 176.638 174.900 0.003 0.000 1.150 184 G CA 1.271 46.390 45.100 0.031 0.000 0.776 184 G HN 0.532 nan 8.290 nan 0.000 0.542 185 G N 0.963 109.777 108.800 0.023 0.000 2.418 185 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 185 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 185 G C 1.777 176.542 174.900 -0.225 0.000 1.158 185 G CA 0.631 45.700 45.100 -0.052 0.000 0.771 185 G HN 0.405 nan 8.290 nan 0.000 0.545 186 L N 0.447 121.514 121.223 -0.261 0.000 2.131 186 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 186 L C 3.141 179.667 176.870 -0.574 0.000 1.092 186 L CA 1.415 55.917 54.840 -0.564 0.000 0.759 186 L CB -0.779 40.839 42.059 -0.735 0.000 0.903 186 L HN 0.188 nan 8.230 nan 0.000 0.435 187 T N 0.218 114.631 114.554 -0.235 0.000 2.708 187 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 187 T C 1.968 176.611 174.700 -0.095 0.000 1.037 187 T CA 1.118 63.210 62.100 -0.013 0.000 1.146 187 T CB -0.000 68.928 68.868 0.101 0.000 0.865 187 T HN 0.084 nan 8.240 nan 0.000 0.435 188 I N 1.630 122.120 120.570 -0.133 0.000 2.202 188 I HA -0.085 4.085 4.170 -0.001 0.000 0.242 188 I C 2.946 178.920 176.117 -0.239 0.000 1.091 188 I CA 1.122 62.336 61.300 -0.143 0.000 1.368 188 I CB -1.678 36.259 38.000 -0.104 0.000 1.058 188 I HN 0.176 nan 8.210 nan 0.000 0.410 189 A N 1.071 123.659 122.820 -0.386 0.000 1.908 189 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 189 A C 2.580 179.890 177.584 -0.458 0.000 1.181 189 A CA 2.210 53.909 52.037 -0.564 0.000 0.627 189 A CB -0.813 17.491 19.000 -1.159 0.000 0.818 189 A HN 0.425 nan 8.150 nan 0.000 0.445 190 A N -0.310 122.280 122.820 -0.384 0.000 1.902 190 A HA 0.192 4.512 4.320 -0.001 0.000 0.217 190 A C 2.461 179.949 177.584 -0.161 0.000 1.181 190 A CA 1.989 53.883 52.037 -0.238 0.000 0.623 190 A CB -0.934 17.987 19.000 -0.130 0.000 0.818 190 A HN 1.098 nan 8.150 nan 0.000 0.443 191 A N -0.531 122.207 122.820 -0.136 0.000 2.067 191 A HA 0.289 4.609 4.320 -0.001 0.000 0.219 191 A C 2.308 179.803 177.584 -0.149 0.000 1.158 191 A CA 1.659 53.633 52.037 -0.105 0.000 0.661 191 A CB -0.627 18.332 19.000 -0.068 0.000 0.801 191 A HN 0.952 nan 8.150 nan 0.000 0.452 192 A N -0.879 121.817 122.820 -0.208 0.000 2.021 192 A HA 0.290 4.610 4.320 -0.001 0.000 0.216 192 A C 1.795 179.220 177.584 -0.265 0.000 1.163 192 A CA 0.947 52.834 52.037 -0.249 0.000 0.676 192 A CB -0.219 18.611 19.000 -0.283 0.000 0.818 192 A HN 0.426 nan 8.150 nan 0.000 0.453 193 L N -1.229 119.832 121.223 -0.269 0.000 2.693 193 L HA 0.236 4.576 4.340 -0.001 0.000 0.235 193 L C 0.625 177.403 176.870 -0.153 0.000 1.127 193 L CA 0.133 54.824 54.840 -0.249 0.000 0.914 193 L CB 0.616 42.477 42.059 -0.331 0.000 1.193 193 L HN 0.273 nan 8.230 nan 0.000 0.502 194 S N -1.152 114.469 115.700 -0.132 0.000 2.541 194 S HA 0.289 4.759 4.470 -0.001 0.000 0.280 194 S C -0.256 174.295 174.600 -0.081 0.000 1.112 194 S CA -0.626 57.518 58.200 -0.094 0.000 0.925 194 S CB 1.499 64.650 63.200 -0.082 0.000 1.067 194 S HN 0.035 nan 8.310 nan 0.000 0.479 195 D N 3.394 123.754 120.400 -0.067 0.000 2.340 195 D HA 0.194 4.833 4.640 -0.001 0.000 0.220 195 D C 1.519 177.788 176.300 -0.050 0.000 1.039 195 D CA 0.319 54.285 54.000 -0.056 0.000 0.866 195 D CB 0.124 40.896 40.800 -0.047 0.000 0.913 195 D HN 0.551 nan 8.370 nan 0.000 0.523 196 I N 0.942 121.479 120.570 -0.056 0.000 2.233 196 I HA -0.073 4.097 4.170 -0.001 0.000 0.243 196 I C -1.301 174.789 176.117 -0.044 0.000 1.093 196 I CA 0.362 61.628 61.300 -0.055 0.000 1.380 196 I CB -1.195 36.762 38.000 -0.072 0.000 1.067 196 I HN -0.121 nan 8.210 nan 0.000 0.413 197 P HA -0.069 nan 4.420 nan 0.000 0.266 197 P C 0.182 177.475 177.300 -0.013 0.000 1.195 197 P CA 0.677 63.766 63.100 -0.019 0.000 0.768 197 P CB 0.593 32.291 31.700 -0.004 0.000 0.838 198 K N 1.973 122.374 120.400 0.001 0.000 2.334 198 K HA 0.388 4.708 4.320 -0.001 0.000 0.195 198 K C 0.053 176.647 176.600 -0.010 0.000 1.045 198 K CA 0.294 56.582 56.287 0.001 0.000 1.004 198 K CB 0.428 32.939 32.500 0.018 0.000 0.837 198 K HN 0.527 nan 8.250 nan 0.000 0.510 199 A N -0.099 122.755 122.820 0.057 0.000 2.605 199 A HA 0.750 5.070 4.320 -0.001 0.000 0.294 199 A C -1.786 175.987 177.584 0.315 0.000 1.062 199 A CA -0.558 51.551 52.037 0.120 0.000 0.682 199 A CB 1.633 20.659 19.000 0.044 0.000 1.278 199 A HN 0.144 nan 8.150 nan 0.000 0.410 200 A N 0.396 123.416 122.820 0.334 0.000 2.455 200 A HA 0.717 5.036 4.320 -0.001 0.000 0.300 200 A C -1.361 176.229 177.584 0.009 0.000 1.040 200 A CA -0.460 51.714 52.037 0.227 0.000 0.697 200 A CB 1.559 20.620 19.000 0.102 0.000 1.265 200 A HN 1.620 nan 8.150 nan 0.000 0.407 201 V N 1.570 121.467 119.914 -0.029 0.000 2.376 201 V HA 0.692 4.811 4.120 -0.001 0.000 0.287 201 V C 0.246 176.330 176.094 -0.017 0.000 1.015 201 V CA -0.199 61.963 62.300 -0.229 0.000 0.834 201 V CB 1.294 32.841 31.823 -0.461 0.000 1.001 201 V HN 1.316 nan 8.190 nan 0.000 0.428 202 A N 3.385 126.189 122.820 -0.026 0.000 2.285 202 A HA 0.697 5.016 4.320 -0.001 0.000 0.310 202 A C -0.509 176.997 177.584 -0.130 0.000 1.266 202 A CA -0.651 51.365 52.037 -0.035 0.000 0.832 202 A CB 0.282 19.261 19.000 -0.034 0.000 1.163 202 A HN 0.847 nan 8.150 nan 0.000 0.499 203 D N 2.303 122.558 120.400 -0.241 0.000 2.383 203 D HA 0.332 4.972 4.640 -0.001 0.000 0.252 203 D C -0.146 175.681 176.300 -0.789 0.000 1.166 203 D CA 0.363 53.945 54.000 -0.697 0.000 0.879 203 D CB -0.059 40.142 40.800 -0.997 0.000 1.164 203 D HN 0.608 nan 8.370 nan 0.000 0.462 204 Y N -0.196 120.022 120.300 -0.137 0.000 3.029 204 Y HA -0.194 4.356 4.550 -0.001 0.000 0.220 204 Y C -2.238 173.720 175.900 0.097 0.000 1.079 204 Y CA -1.384 56.703 58.100 -0.021 0.000 0.772 204 Y CB -2.130 36.329 38.460 -0.001 0.000 1.094 204 Y HN 0.277 nan 8.280 nan 0.000 0.423 205 P HA -0.017 nan 4.420 nan 0.000 0.268 205 P C -0.095 177.382 177.300 0.294 0.000 1.204 205 P CA 0.321 63.524 63.100 0.171 0.000 0.768 205 P CB 0.878 32.624 31.700 0.075 0.000 0.842 206 Y N 4.593 124.972 120.300 0.131 0.000 2.408 206 Y HA 0.330 4.880 4.550 -0.001 0.000 0.324 206 Y C 1.110 177.025 175.900 0.025 0.000 1.302 206 Y CA -0.787 57.361 58.100 0.082 0.000 1.384 206 Y CB 0.536 39.009 38.460 0.022 0.000 1.367 206 Y HN 0.300 nan 8.280 nan 0.000 0.525 207 L N 2.127 122.992 121.223 -0.595 0.000 3.598 207 L HA -0.204 4.136 4.340 -0.001 0.000 0.422 207 L C -0.502 176.056 176.870 -0.520 0.000 1.262 207 L CA 0.811 55.315 54.840 -0.560 0.000 0.889 207 L CB -2.069 39.868 42.059 -0.202 0.000 1.857 207 L HN 0.496 nan 8.230 nan 0.000 0.858 208 S N 0.564 115.968 115.700 -0.494 0.000 2.557 208 S HA 0.637 5.107 4.470 -0.001 0.000 0.291 208 S C 0.370 174.753 174.600 -0.363 0.000 1.116 208 S CA -0.040 57.978 58.200 -0.305 0.000 0.992 208 S CB 1.568 64.742 63.200 -0.043 0.000 1.028 208 S HN 0.505 nan 8.310 nan 0.000 0.484 209 N N 3.115 121.668 118.700 -0.244 0.000 2.708 209 N HA -0.167 4.573 4.740 -0.001 0.000 0.255 209 N C 0.037 175.472 175.510 -0.124 0.000 1.046 209 N CA 0.692 53.683 53.050 -0.098 0.000 0.715 209 N CB -1.820 36.680 38.487 0.022 0.000 0.895 209 N HN 0.598 nan 8.380 nan 0.000 0.545 210 F N 0.395 120.336 119.950 -0.015 0.000 2.154 210 F HA -0.169 4.357 4.527 -0.001 0.000 0.301 210 F C 2.211 177.987 175.800 -0.040 0.000 1.087 210 F CA 1.851 59.823 58.000 -0.047 0.000 1.274 210 F CB -0.189 38.839 39.000 0.047 0.000 1.009 210 F HN 0.410 nan 8.300 nan 0.000 0.485 211 E N -0.362 119.950 120.200 0.187 0.000 2.085 211 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 211 E C 2.354 179.002 176.600 0.080 0.000 0.994 211 E CA 1.355 57.832 56.400 0.129 0.000 0.801 211 E CB -0.168 29.593 29.700 0.101 0.000 0.743 211 E HN 0.306 nan 8.360 nan 0.000 0.453 212 R N 0.371 120.904 120.500 0.056 0.000 2.073 212 R HA -0.053 4.287 4.340 -0.001 0.000 0.229 212 R C 2.247 178.521 176.300 -0.043 0.000 1.120 212 R CA 1.150 57.268 56.100 0.030 0.000 0.967 212 R CB -0.190 30.156 30.300 0.077 0.000 0.862 212 R HN 0.116 nan 8.270 nan 0.000 0.436 213 A N 1.948 124.667 122.820 -0.169 0.000 1.892 213 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 213 A C 2.162 179.628 177.584 -0.196 0.000 1.188 213 A CA 1.960 53.744 52.037 -0.422 0.000 0.631 213 A CB -0.896 17.368 19.000 -1.226 0.000 0.822 213 A HN 0.624 nan 8.150 nan 0.000 0.447 214 I N -3.945 116.597 120.570 -0.045 0.000 3.001 214 I HA -0.041 4.128 4.170 -0.001 0.000 0.268 214 I C 0.758 176.931 176.117 0.094 0.000 1.267 214 I CA 1.699 63.054 61.300 0.091 0.000 1.472 214 I CB -0.267 37.840 38.000 0.178 0.000 1.089 214 I HN -0.017 nan 8.210 nan 0.000 0.468 215 D N 0.524 120.962 120.400 0.064 0.000 2.367 215 D HA 0.124 4.764 4.640 -0.001 0.000 0.207 215 D C 1.943 178.281 176.300 0.062 0.000 1.034 215 D CA 0.590 54.629 54.000 0.064 0.000 0.861 215 D CB 0.995 41.826 40.800 0.052 0.000 0.943 215 D HN 0.324 nan 8.370 nan 0.000 0.515 216 V N 0.032 119.984 119.914 0.064 0.000 3.371 216 V HA 0.306 4.426 4.120 -0.001 0.000 0.246 216 V C 0.901 177.100 176.094 0.175 0.000 1.303 216 V CA 0.112 62.479 62.300 0.112 0.000 1.156 216 V CB 0.380 32.248 31.823 0.075 0.000 0.929 216 V HN 0.091 nan 8.190 nan 0.000 0.459 217 A N 0.419 123.322 122.820 0.138 0.000 2.531 217 A HA 0.353 4.672 4.320 -0.001 0.000 0.236 217 A C 0.666 178.300 177.584 0.084 0.000 1.062 217 A CA 0.483 52.617 52.037 0.161 0.000 0.760 217 A CB 0.089 19.238 19.000 0.248 0.000 0.995 217 A HN 0.447 nan 8.150 nan 0.000 0.501 218 L N 0.661 121.882 121.223 -0.003 0.000 2.766 218 L HA 0.247 4.587 4.340 -0.001 0.000 0.242 218 L C 0.377 177.222 176.870 -0.041 0.000 1.136 218 L CA 0.282 55.086 54.840 -0.060 0.000 0.933 218 L CB -0.141 41.799 42.059 -0.197 0.000 1.241 218 L HN 0.734 nan 8.230 nan 0.000 0.522 219 E N -0.171 120.020 120.200 -0.016 0.000 2.416 219 E HA 0.320 4.669 4.350 -0.001 0.000 0.273 219 E C -0.813 175.791 176.600 0.008 0.000 0.935 219 E CA -0.907 55.480 56.400 -0.021 0.000 0.784 219 E CB 1.886 31.547 29.700 -0.065 0.000 1.301 219 E HN -0.093 nan 8.360 nan 0.000 0.454 220 E N 1.478 121.676 120.200 -0.003 0.000 2.442 220 E HA 0.043 4.393 4.350 -0.001 0.000 0.260 220 E C -1.759 174.763 176.600 -0.130 0.000 1.148 220 E CA -1.268 55.124 56.400 -0.015 0.000 0.976 220 E CB 0.153 29.860 29.700 0.012 0.000 0.967 220 E HN 0.276 nan 8.360 nan 0.000 0.454 221 P HA 0.132 nan 4.420 nan 0.000 0.274 221 P C 0.496 177.810 177.300 0.024 0.000 1.352 221 P CA 0.071 63.060 63.100 -0.186 0.000 0.947 221 P CB 0.108 31.424 31.700 -0.640 0.000 1.437 222 Y N 0.720 121.132 120.300 0.187 0.000 2.274 222 Y HA -0.090 4.460 4.550 -0.001 0.000 0.290 222 Y C 2.067 178.051 175.900 0.141 0.000 1.145 222 Y CA 1.137 59.381 58.100 0.240 0.000 1.203 222 Y CB -1.106 37.500 38.460 0.243 0.000 0.984 222 Y HN -0.106 nan 8.280 nan 0.000 0.533 223 L N -0.303 121.070 121.223 0.250 0.000 2.549 223 L HA -0.160 4.180 4.340 -0.001 0.000 0.229 223 L C 1.910 178.847 176.870 0.113 0.000 1.158 223 L CA 0.857 55.792 54.840 0.159 0.000 0.842 223 L CB -0.477 41.653 42.059 0.119 0.000 0.952 223 L HN 0.295 nan 8.230 nan 0.000 0.452 224 E N 0.642 120.908 120.200 0.111 0.000 2.153 224 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 224 E C 2.230 178.855 176.600 0.043 0.000 0.988 224 E CA 1.139 57.594 56.400 0.090 0.000 0.811 224 E CB -0.073 29.690 29.700 0.106 0.000 0.746 224 E HN 0.547 nan 8.360 nan 0.000 0.466 225 I N 1.577 122.148 120.570 0.003 0.000 2.179 225 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 225 I C 1.760 177.650 176.117 -0.379 0.000 1.088 225 I CA 1.119 62.285 61.300 -0.224 0.000 1.357 225 I CB -0.350 37.572 38.000 -0.128 0.000 1.051 225 I HN 0.062 nan 8.210 nan 0.000 0.409 226 N N 0.652 119.307 118.700 -0.075 0.000 2.069 226 N HA -0.170 4.570 4.740 -0.001 0.000 0.191 226 N C 1.913 177.460 175.510 0.062 0.000 1.031 226 N CA 1.680 54.768 53.050 0.062 0.000 0.852 226 N CB -0.516 38.046 38.487 0.124 0.000 1.018 226 N HN 0.176 nan 8.380 nan 0.000 0.423 227 S N 0.142 115.876 115.700 0.055 0.000 2.370 227 S HA -0.112 4.358 4.470 -0.001 0.000 0.226 227 S C 1.622 176.274 174.600 0.086 0.000 1.033 227 S CA 0.761 59.005 58.200 0.073 0.000 1.011 227 S CB -0.458 62.789 63.200 0.079 0.000 0.852 227 S HN 0.398 nan 8.310 nan 0.000 0.457 228 F N 1.760 121.649 119.950 -0.102 0.000 2.134 228 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 228 F C 1.634 177.447 175.800 0.022 0.000 1.097 228 F CA 1.240 59.188 58.000 -0.087 0.000 1.264 228 F CB -0.351 38.541 39.000 -0.181 0.000 1.001 228 F HN 0.104 nan 8.300 nan 0.000 0.479 229 F N 0.859 120.855 119.950 0.076 0.000 2.216 229 F HA -0.068 4.458 4.527 -0.001 0.000 0.300 229 F C 2.470 178.219 175.800 -0.084 0.000 1.085 229 F CA 1.071 59.046 58.000 -0.040 0.000 1.326 229 F CB -1.343 37.697 39.000 0.067 0.000 1.027 229 F HN -0.066 nan 8.300 nan 0.000 0.497 230 R N 0.017 120.594 120.500 0.128 0.000 2.096 230 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 230 R C 2.098 178.391 176.300 -0.012 0.000 1.127 230 R CA 1.325 57.458 56.100 0.055 0.000 0.968 230 R CB -0.269 30.063 30.300 0.053 0.000 0.861 230 R HN 0.215 nan 8.270 nan 0.000 0.440 231 R N -0.211 120.250 120.500 -0.065 0.000 2.276 231 R HA 0.116 4.456 4.340 -0.001 0.000 0.196 231 R C -0.049 176.144 176.300 -0.177 0.000 0.961 231 R CA 0.408 56.445 56.100 -0.104 0.000 1.024 231 R CB 0.320 30.567 30.300 -0.087 0.000 0.940 231 R HN 0.169 nan 8.270 nan 0.000 0.480 232 N N -0.114 118.432 118.700 -0.255 0.000 2.707 232 N HA 0.078 4.818 4.740 -0.001 0.000 0.249 232 N C -0.330 175.084 175.510 -0.160 0.000 1.299 232 N CA -0.064 52.812 53.050 -0.290 0.000 0.769 232 N CB 1.917 40.010 38.487 -0.657 0.000 1.236 232 N HN 0.128 nan 8.380 nan 0.000 0.524 233 G N 0.315 109.061 108.800 -0.090 0.000 2.985 233 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.209 233 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.209 233 G C 0.771 175.633 174.900 -0.063 0.000 1.165 233 G CA 0.022 45.089 45.100 -0.055 0.000 0.776 233 G HN 0.405 nan 8.290 nan 0.000 0.541 234 S N 0.744 116.404 115.700 -0.066 0.000 2.549 234 S HA 0.235 4.705 4.470 -0.001 0.000 0.283 234 S C -0.926 173.626 174.600 -0.080 0.000 1.320 234 S CA -0.785 57.379 58.200 -0.059 0.000 1.058 234 S CB 1.894 65.067 63.200 -0.045 0.000 0.882 234 S HN -0.049 nan 8.310 nan 0.000 0.498 235 P HA -0.088 nan 4.420 nan 0.000 0.216 235 P C 1.050 178.294 177.300 -0.095 0.000 1.150 235 P CA 1.247 64.288 63.100 -0.099 0.000 0.843 235 P CB 0.053 31.711 31.700 -0.070 0.000 0.787 236 E N -1.388 118.776 120.200 -0.060 0.000 2.150 236 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 236 E C 1.995 178.576 176.600 -0.030 0.000 0.985 236 E CA 1.361 57.736 56.400 -0.041 0.000 0.814 236 E CB -1.259 28.427 29.700 -0.024 0.000 0.752 236 E HN 0.196 nan 8.360 nan 0.000 0.466 237 T N 0.354 114.892 114.554 -0.026 0.000 2.746 237 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 237 T C 1.779 176.510 174.700 0.051 0.000 1.039 237 T CA 1.503 63.623 62.100 0.034 0.000 1.142 237 T CB -0.165 68.724 68.868 0.034 0.000 0.866 237 T HN 0.280 nan 8.240 nan 0.000 0.444 238 E N 0.376 120.485 120.200 -0.153 0.000 2.047 238 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 238 E C 2.225 178.709 176.600 -0.193 0.000 0.987 238 E CA 0.983 57.095 56.400 -0.479 0.000 0.799 238 E CB -0.068 29.129 29.700 -0.837 0.000 0.752 238 E HN 0.239 nan 8.360 nan 0.000 0.449 239 V N 1.086 120.926 119.914 -0.123 0.000 2.332 239 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 239 V C 2.540 178.629 176.094 -0.008 0.000 1.055 239 V CA 2.153 64.418 62.300 -0.059 0.000 1.038 239 V CB -0.625 31.169 31.823 -0.049 0.000 0.651 239 V HN 0.324 nan 8.190 nan 0.000 0.450 240 Q N 0.559 120.367 119.800 0.013 0.000 2.079 240 Q HA -0.088 4.251 4.340 -0.001 0.000 0.200 240 Q C 2.106 178.135 176.000 0.048 0.000 0.974 240 Q CA 2.116 57.938 55.803 0.033 0.000 0.840 240 Q CB -0.570 28.189 28.738 0.035 0.000 0.898 240 Q HN 0.572 nan 8.270 nan 0.000 0.430 241 A N 0.095 122.980 122.820 0.108 0.000 1.902 241 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 241 A C 1.957 179.564 177.584 0.038 0.000 1.181 241 A CA 1.783 53.883 52.037 0.105 0.000 0.623 241 A CB -0.512 18.707 19.000 0.364 0.000 0.818 241 A HN 0.433 nan 8.150 nan 0.000 0.443 242 M N -0.218 119.440 119.600 0.097 0.000 2.175 242 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 242 M C 2.029 178.330 176.300 0.001 0.000 1.063 242 M CA 1.852 57.184 55.300 0.053 0.000 1.119 242 M CB -1.210 31.434 32.600 0.073 0.000 1.377 242 M HN 0.594 nan 8.290 nan 0.000 0.415 243 K N 0.036 120.439 120.400 0.005 0.000 2.026 243 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 243 K C 1.869 178.501 176.600 0.052 0.000 1.048 243 K CA 1.861 58.146 56.287 -0.003 0.000 0.929 243 K CB -0.025 32.489 32.500 0.024 0.000 0.713 243 K HN 0.212 nan 8.250 nan 0.000 0.439 244 T N 2.225 116.819 114.554 0.066 0.000 2.635 244 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 244 T C 1.798 176.569 174.700 0.119 0.000 1.040 244 T CA 1.742 63.900 62.100 0.096 0.000 1.156 244 T CB -0.263 68.540 68.868 -0.107 0.000 0.863 244 T HN 0.188 nan 8.240 nan 0.000 0.430 245 L N 1.572 122.708 121.223 -0.145 0.000 2.127 245 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 245 L C 2.888 179.855 176.870 0.163 0.000 1.089 245 L CA 1.461 56.163 54.840 -0.230 0.000 0.757 245 L CB -0.809 40.832 42.059 -0.698 0.000 0.899 245 L HN 0.420 nan 8.230 nan 0.000 0.434 246 S N -0.950 114.810 115.700 0.100 0.000 2.419 246 S HA -0.219 4.250 4.470 -0.001 0.000 0.233 246 S C 1.826 176.511 174.600 0.141 0.000 1.016 246 S CA 0.898 59.150 58.200 0.087 0.000 0.974 246 S CB -0.700 62.443 63.200 -0.096 0.000 0.786 246 S HN 0.444 nan 8.310 nan 0.000 0.492 247 Y N 0.503 120.876 120.300 0.122 0.000 2.509 247 Y HA 0.195 4.745 4.550 -0.001 0.000 0.293 247 Y C 1.285 177.203 175.900 0.029 0.000 1.133 247 Y CA 0.583 58.670 58.100 -0.022 0.000 1.283 247 Y CB -0.367 37.552 38.460 -0.902 0.000 1.001 247 Y HN 0.344 nan 8.280 nan 0.000 0.555 248 F N -1.616 118.721 119.950 0.645 0.000 2.682 248 F HA 0.141 4.668 4.527 -0.001 0.000 0.308 248 F C 0.616 176.812 175.800 0.660 0.000 1.093 248 F CA -0.650 57.756 58.000 0.677 0.000 1.244 248 F CB 0.238 39.486 39.000 0.414 0.000 1.052 248 F HN -0.222 nan 8.300 nan 0.000 0.573 249 D N 2.657 123.477 120.400 0.700 0.000 2.382 249 D HA 0.009 4.648 4.640 -0.001 0.000 0.259 249 D C 1.619 178.079 176.300 0.266 0.000 1.224 249 D CA 0.191 54.470 54.000 0.465 0.000 0.894 249 D CB 0.780 41.803 40.800 0.372 0.000 1.127 249 D HN 0.440 nan 8.370 nan 0.000 0.487 250 I N 2.367 123.025 120.570 0.146 0.000 2.700 250 I HA -0.236 3.933 4.170 -0.001 0.000 0.261 250 I C 2.051 178.178 176.117 0.015 0.000 1.219 250 I CA 0.808 62.146 61.300 0.062 0.000 1.463 250 I CB -0.396 37.599 38.000 -0.007 0.000 1.092 250 I HN 0.395 nan 8.210 nan 0.000 0.452 251 M N 0.832 120.421 119.600 -0.018 0.000 2.296 251 M HA -0.054 4.426 4.480 -0.001 0.000 0.265 251 M C 1.247 177.411 176.300 -0.226 0.000 1.064 251 M CA 1.644 56.886 55.300 -0.096 0.000 1.109 251 M CB -0.605 31.924 32.600 -0.118 0.000 1.396 251 M HN 0.145 nan 8.290 nan 0.000 0.430 252 N N 1.337 119.948 118.700 -0.147 0.000 2.300 252 N HA 0.085 4.825 4.740 -0.001 0.000 0.179 252 N C 1.773 177.268 175.510 -0.025 0.000 1.016 252 N CA 1.119 54.032 53.050 -0.229 0.000 0.876 252 N CB -0.195 38.087 38.487 -0.342 0.000 0.979 252 N HN 0.438 nan 8.380 nan 0.000 0.432 253 L N 0.459 121.755 121.223 0.120 0.000 2.341 253 L HA 0.113 4.453 4.340 -0.001 0.000 0.214 253 L C 2.261 179.088 176.870 -0.072 0.000 1.115 253 L CA 0.243 55.138 54.840 0.091 0.000 0.820 253 L CB -0.286 41.777 42.059 0.008 0.000 0.944 253 L HN 0.047 nan 8.230 nan 0.000 0.452 254 A N 0.714 123.527 122.820 -0.012 0.000 1.940 254 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 254 A C 2.156 179.721 177.584 -0.031 0.000 1.176 254 A CA 1.953 53.976 52.037 -0.022 0.000 0.631 254 A CB -0.978 18.046 19.000 0.040 0.000 0.814 254 A HN 0.642 nan 8.150 nan 0.000 0.446 255 Y N -0.489 119.794 120.300 -0.029 0.000 2.483 255 Y HA -0.067 4.483 4.550 -0.001 0.000 0.291 255 Y C 1.964 177.852 175.900 -0.020 0.000 1.143 255 Y CA 1.278 59.366 58.100 -0.021 0.000 1.289 255 Y CB -0.397 38.052 38.460 -0.018 0.000 0.983 255 Y HN 0.204 nan 8.280 nan 0.000 0.556 256 R N 0.674 120.683 120.500 -0.819 0.000 2.236 256 R HA 0.107 4.447 4.340 -0.001 0.000 0.208 256 R C 0.110 176.244 176.300 -0.277 0.000 1.036 256 R CA 0.407 56.135 56.100 -0.619 0.000 1.001 256 R CB -0.072 29.858 30.300 -0.616 0.000 0.896 256 R HN 0.148 nan 8.270 nan 0.000 0.464 257 V N 2.304 122.097 119.914 -0.203 0.000 2.585 257 V HA -0.010 4.109 4.120 -0.001 0.000 0.296 257 V C 0.979 177.022 176.094 -0.085 0.000 1.035 257 V CA 0.668 62.893 62.300 -0.126 0.000 1.084 257 V CB 1.213 32.977 31.823 -0.099 0.000 0.953 257 V HN 0.175 nan 8.190 nan 0.000 0.483 258 K N 2.647 123.006 120.400 -0.069 0.000 2.438 258 K HA 0.224 4.544 4.320 -0.001 0.000 0.206 258 K C -0.092 176.486 176.600 -0.036 0.000 1.081 258 K CA 0.147 56.407 56.287 -0.045 0.000 1.053 258 K CB 1.273 33.749 32.500 -0.041 0.000 0.908 258 K HN 0.653 nan 8.250 nan 0.000 0.556 259 V N -0.390 119.501 119.914 -0.038 0.000 2.966 259 V HA 0.562 4.681 4.120 -0.001 0.000 0.317 259 V C -2.745 173.331 176.094 -0.029 0.000 1.070 259 V CA -2.845 59.432 62.300 -0.039 0.000 1.008 259 V CB 1.255 33.057 31.823 -0.034 0.000 1.070 259 V HN -0.155 nan 8.190 nan 0.000 0.457 260 P HA 0.264 nan 4.420 nan 0.000 0.265 260 P C -0.800 176.603 177.300 0.172 0.000 1.193 260 P CA 0.222 63.322 63.100 0.001 0.000 0.765 260 P CB 0.655 32.169 31.700 -0.310 0.000 0.823 261 V N 4.622 124.621 119.914 0.142 0.000 2.656 261 V HA 0.435 4.555 4.120 -0.001 0.000 0.307 261 V C -0.349 175.655 176.094 -0.151 0.000 1.051 261 V CA -0.645 61.661 62.300 0.011 0.000 0.893 261 V CB 1.945 33.765 31.823 -0.004 0.000 0.999 261 V HN 0.325 nan 8.190 nan 0.000 0.426 262 L N 5.350 126.261 121.223 -0.519 0.000 2.356 262 L HA 0.794 5.134 4.340 -0.001 0.000 0.277 262 L C -0.671 176.095 176.870 -0.174 0.000 0.996 262 L CA -0.081 54.448 54.840 -0.518 0.000 0.822 262 L CB 1.486 42.812 42.059 -1.221 0.000 1.256 262 L HN 0.802 nan 8.230 nan 0.000 0.413 263 M N 3.456 123.033 119.600 -0.037 0.000 2.572 263 M HA 0.693 5.173 4.480 -0.001 0.000 0.299 263 M C -1.001 175.119 176.300 -0.300 0.000 1.205 263 M CA -0.362 54.877 55.300 -0.102 0.000 0.876 263 M CB 2.381 34.920 32.600 -0.101 0.000 1.728 263 M HN 0.780 nan 8.290 nan 0.000 0.458 264 S N 2.858 118.201 115.700 -0.594 0.000 2.600 264 S HA 0.901 5.370 4.470 -0.001 0.000 0.300 264 S C -1.101 173.319 174.600 -0.300 0.000 1.087 264 S CA -0.748 57.022 58.200 -0.717 0.000 0.965 264 S CB 2.212 64.507 63.200 -1.508 0.000 1.089 264 S HN 0.704 nan 8.310 nan 0.000 0.496 265 I N 0.725 121.216 120.570 -0.131 0.000 2.680 265 I HA 0.652 4.822 4.170 -0.001 0.000 0.291 265 I C -0.224 175.984 176.117 0.150 0.000 1.244 265 I CA -0.124 61.204 61.300 0.046 0.000 1.042 265 I CB 1.673 39.669 38.000 -0.007 0.000 1.277 265 I HN 1.014 nan 8.210 nan 0.000 0.423 266 G N 6.663 115.578 108.800 0.191 0.000 2.338 266 G HA2 0.456 4.416 3.960 -0.001 0.000 0.298 266 G HA3 0.456 4.416 3.960 -0.001 0.000 0.298 266 G C 0.560 175.569 174.900 0.182 0.000 1.140 266 G CA -0.515 44.720 45.100 0.225 0.000 0.860 266 G HN 0.756 nan 8.290 nan 0.000 0.470 267 L N 2.465 123.774 121.223 0.143 0.000 2.362 267 L HA 0.013 4.353 4.340 -0.001 0.000 0.219 267 L C 2.109 179.058 176.870 0.133 0.000 1.134 267 L CA 0.878 55.767 54.840 0.083 0.000 0.807 267 L CB -0.168 41.889 42.059 -0.004 0.000 0.927 267 L HN 0.772 nan 8.230 nan 0.000 0.447 268 I N -4.337 116.345 120.570 0.187 0.000 3.891 268 I HA 0.189 4.358 4.170 -0.001 0.000 0.331 268 I C 0.277 176.570 176.117 0.293 0.000 1.406 268 I CA -0.406 61.055 61.300 0.268 0.000 1.139 268 I CB -0.127 37.968 38.000 0.157 0.000 1.056 268 I HN -0.089 nan 8.210 nan 0.000 0.399 269 D N 2.810 123.393 120.400 0.305 0.000 2.363 269 D HA 0.034 4.673 4.640 -0.001 0.000 0.263 269 D C 0.550 177.030 176.300 0.300 0.000 1.258 269 D CA 0.236 54.381 54.000 0.242 0.000 0.907 269 D CB 1.260 42.189 40.800 0.215 0.000 1.107 269 D HN 0.191 nan 8.370 nan 0.000 0.495 270 K N 2.229 122.655 120.400 0.044 0.000 2.367 270 K HA 0.103 4.422 4.320 -0.001 0.000 0.194 270 K C 1.482 178.066 176.600 -0.027 0.000 1.027 270 K CA -0.009 56.196 56.287 -0.137 0.000 1.075 270 K CB 0.672 32.960 32.500 -0.354 0.000 0.845 270 K HN 0.207 nan 8.250 nan 0.000 0.529 271 V N 0.228 120.097 119.914 -0.073 0.000 2.403 271 V HA -0.032 4.087 4.120 -0.001 0.000 0.239 271 V C 0.732 176.839 176.094 0.021 0.000 1.041 271 V CA 1.359 63.530 62.300 -0.216 0.000 1.051 271 V CB 0.088 31.402 31.823 -0.848 0.000 0.704 271 V HN 0.313 nan 8.190 nan 0.000 0.472 272 T N -0.350 114.257 114.554 0.088 0.000 3.149 272 T HA 0.456 4.805 4.350 -0.001 0.000 0.373 272 T C -2.771 172.132 174.700 0.338 0.000 1.364 272 T CA -2.025 60.302 62.100 0.377 0.000 1.110 272 T CB 0.857 70.002 68.868 0.462 0.000 1.127 272 T HN 0.098 nan 8.240 nan 0.000 0.576 273 P HA 0.141 nan 4.420 nan 0.000 0.266 273 P C -1.756 175.659 177.300 0.192 0.000 1.195 273 P CA -1.228 62.052 63.100 0.299 0.000 0.768 273 P CB 0.248 32.102 31.700 0.257 0.000 0.838 274 P HA -0.281 nan 4.420 nan 0.000 0.216 274 P C 1.627 179.071 177.300 0.240 0.000 1.157 274 P CA 2.221 65.429 63.100 0.180 0.000 0.880 274 P CB -0.390 31.336 31.700 0.043 0.000 0.791 275 S N -0.905 114.815 115.700 0.034 0.000 2.374 275 S HA -0.242 4.228 4.470 -0.001 0.000 0.227 275 S C 2.022 176.792 174.600 0.284 0.000 1.037 275 S CA 2.393 60.603 58.200 0.017 0.000 1.024 275 S CB -2.285 60.715 63.200 -0.334 0.000 0.861 275 S HN 0.353 nan 8.310 nan 0.000 0.456 276 T N -0.015 114.661 114.554 0.202 0.000 2.821 276 T HA 0.027 4.377 4.350 -0.001 0.000 0.267 276 T C 1.784 176.617 174.700 0.221 0.000 1.046 276 T CA 1.136 63.355 62.100 0.198 0.000 1.139 276 T CB -0.938 67.983 68.868 0.087 0.000 0.871 276 T HN 0.264 nan 8.240 nan 0.000 0.454 277 V N 0.315 120.374 119.914 0.242 0.000 2.323 277 V HA 0.027 4.147 4.120 -0.001 0.000 0.244 277 V C 2.355 178.552 176.094 0.173 0.000 1.041 277 V CA 1.378 63.787 62.300 0.180 0.000 1.025 277 V CB -0.933 30.975 31.823 0.141 0.000 0.656 277 V HN 0.371 nan 8.190 nan 0.000 0.451 278 F N 0.855 120.895 119.950 0.149 0.000 2.202 278 F HA -0.164 4.363 4.527 -0.001 0.000 0.301 278 F C 2.389 178.309 175.800 0.200 0.000 1.082 278 F CA 1.401 59.509 58.000 0.180 0.000 1.313 278 F CB -0.626 38.474 39.000 0.165 0.000 1.024 278 F HN 0.097 nan 8.300 nan 0.000 0.495 279 A N -0.216 122.820 122.820 0.361 0.000 1.898 279 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 279 A C 2.399 180.102 177.584 0.199 0.000 1.181 279 A CA 1.653 53.790 52.037 0.166 0.000 0.620 279 A CB -1.234 17.836 19.000 0.116 0.000 0.819 279 A HN 0.304 nan 8.150 nan 0.000 0.442 280 A N -1.489 121.434 122.820 0.172 0.000 1.873 280 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 280 A C 2.149 179.809 177.584 0.127 0.000 1.186 280 A CA 1.620 53.735 52.037 0.130 0.000 0.616 280 A CB -0.859 18.193 19.000 0.086 0.000 0.823 280 A HN 0.691 nan 8.150 nan 0.000 0.442 281 Y N 1.524 121.822 120.300 -0.004 0.000 2.097 281 Y HA -0.235 4.314 4.550 -0.001 0.000 0.282 281 Y C 2.048 177.932 175.900 -0.027 0.000 1.152 281 Y CA 2.257 60.323 58.100 -0.057 0.000 1.136 281 Y CB -0.297 38.060 38.460 -0.171 0.000 0.975 281 Y HN 0.319 nan 8.280 nan 0.000 0.498 282 N N -0.635 118.085 118.700 0.034 0.000 2.453 282 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 282 N C 1.048 176.408 175.510 -0.250 0.000 1.041 282 N CA 1.421 54.403 53.050 -0.114 0.000 0.900 282 N CB -0.445 38.024 38.487 -0.031 0.000 0.961 282 N HN 0.587 nan 8.380 nan 0.000 0.443 283 H N -0.632 118.384 119.070 -0.089 0.000 2.553 283 H HA 0.265 4.820 4.556 -0.001 0.000 0.265 283 H C 0.203 175.489 175.328 -0.071 0.000 0.964 283 H CA -0.230 55.774 56.048 -0.074 0.000 1.156 283 H CB 0.332 30.065 29.762 -0.049 0.000 1.411 283 H HN 0.027 nan 8.280 nan 0.000 0.558 284 L N 2.389 123.582 121.223 -0.051 0.000 2.453 284 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 284 L C 0.366 177.170 176.870 -0.111 0.000 1.182 284 L CA 0.380 55.161 54.840 -0.099 0.000 0.858 284 L CB 0.458 42.398 42.059 -0.198 0.000 1.120 284 L HN 0.423 nan 8.230 nan 0.000 0.474 285 E N 2.012 122.181 120.200 -0.051 0.000 3.303 285 E HA 0.372 4.722 4.350 -0.001 0.000 0.215 285 E C -0.565 176.013 176.600 -0.038 0.000 1.181 285 E CA -0.481 55.894 56.400 -0.041 0.000 0.998 285 E CB 1.325 31.031 29.700 0.009 0.000 1.312 285 E HN 0.499 nan 8.360 nan 0.000 0.412 286 T N 0.237 114.755 114.554 -0.060 0.000 2.739 286 T HA 0.208 4.557 4.350 -0.001 0.000 0.303 286 T C -1.477 173.203 174.700 -0.034 0.000 1.389 286 T CA -0.899 61.177 62.100 -0.040 0.000 1.001 286 T CB 1.655 70.497 68.868 -0.042 0.000 1.436 286 T HN 0.369 nan 8.240 nan 0.000 0.500 287 K N 2.086 122.485 120.400 -0.003 0.000 2.436 287 K HA 0.295 4.614 4.320 -0.001 0.000 0.282 287 K C -0.414 176.214 176.600 0.047 0.000 1.044 287 K CA 0.341 56.646 56.287 0.031 0.000 1.028 287 K CB -0.009 32.524 32.500 0.055 0.000 0.919 287 K HN 0.612 nan 8.250 nan 0.000 0.474 288 K N 2.299 122.735 120.400 0.060 0.000 2.575 288 K HA 0.349 4.668 4.320 -0.001 0.000 0.279 288 K C -1.654 175.065 176.600 0.199 0.000 0.969 288 K CA -1.084 55.258 56.287 0.092 0.000 0.868 288 K CB 1.792 34.257 32.500 -0.059 0.000 1.457 288 K HN 0.528 nan 8.250 nan 0.000 0.426 289 E N 1.789 122.143 120.200 0.257 0.000 2.304 289 E HA 0.325 4.674 4.350 -0.001 0.000 0.277 289 E C -2.044 174.566 176.600 0.017 0.000 0.898 289 E CA -0.941 55.568 56.400 0.183 0.000 0.764 289 E CB 1.921 31.676 29.700 0.091 0.000 1.216 289 E HN 0.513 nan 8.360 nan 0.000 0.419 290 L N 4.351 125.363 121.223 -0.351 0.000 2.298 290 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 290 L C -1.201 175.428 176.870 -0.400 0.000 1.013 290 L CA -0.512 53.935 54.840 -0.654 0.000 0.824 290 L CB 0.933 42.109 42.059 -1.472 0.000 1.221 290 L HN 0.331 nan 8.230 nan 0.000 0.418 291 K N 4.748 124.983 120.400 -0.274 0.000 2.248 291 K HA 0.478 4.797 4.320 -0.001 0.000 0.281 291 K C -1.035 175.279 176.600 -0.476 0.000 1.054 291 K CA -0.440 55.670 56.287 -0.295 0.000 0.903 291 K CB 1.792 34.292 32.500 0.001 0.000 1.077 291 K HN 0.390 nan 8.250 nan 0.000 0.474 292 V N 4.566 124.150 119.914 -0.550 0.000 2.398 292 V HA 0.328 4.448 4.120 -0.001 0.000 0.286 292 V C -0.957 174.816 176.094 -0.535 0.000 1.026 292 V CA -0.842 61.235 62.300 -0.371 0.000 0.868 292 V CB 0.694 32.431 31.823 -0.143 0.000 0.982 292 V HN 0.524 nan 8.190 nan 0.000 0.443 293 Y N 3.922 124.226 120.300 0.005 0.000 2.363 293 Y HA 0.451 5.000 4.550 -0.001 0.000 0.325 293 Y C 1.027 176.976 175.900 0.082 0.000 0.984 293 Y CA -0.871 57.277 58.100 0.080 0.000 1.248 293 Y CB 1.437 39.949 38.460 0.086 0.000 1.116 293 Y HN 0.603 nan 8.280 nan 0.000 0.470 294 R N 1.504 122.026 120.500 0.036 0.000 2.103 294 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 294 R C 0.286 176.404 176.300 -0.303 0.000 1.142 294 R CA 2.071 58.009 56.100 -0.271 0.000 0.960 294 R CB -0.449 29.461 30.300 -0.650 0.000 0.858 294 R HN 0.716 nan 8.270 nan 0.000 0.439 295 Y N -1.525 118.889 120.300 0.188 0.000 2.457 295 Y HA 0.323 4.873 4.550 -0.001 0.000 0.263 295 Y C -0.272 175.514 175.900 -0.190 0.000 1.164 295 Y CA -0.591 57.501 58.100 -0.012 0.000 1.274 295 Y CB 0.139 38.536 38.460 -0.105 0.000 1.097 295 Y HN -0.139 nan 8.280 nan 0.000 0.523 296 F N -0.708 119.340 119.950 0.163 0.000 2.507 296 F HA 0.679 5.206 4.527 -0.001 0.000 0.327 296 F C 0.997 176.839 175.800 0.071 0.000 1.068 296 F CA -0.902 57.158 58.000 0.100 0.000 0.965 296 F CB 1.302 40.331 39.000 0.049 0.000 1.192 296 F HN -0.090 nan 8.300 nan 0.000 0.476 297 G N -0.849 108.080 108.800 0.214 0.000 3.247 297 G HA2 0.143 4.102 3.960 -0.001 0.000 0.163 297 G HA3 0.143 4.102 3.960 -0.001 0.000 0.163 297 G C -1.292 173.606 174.900 -0.003 0.000 1.206 297 G CA -0.403 44.770 45.100 0.121 0.000 0.918 297 G HN 0.586 nan 8.290 nan 0.000 0.625 298 H N 1.397 120.368 119.070 -0.165 0.000 3.092 298 H HA 0.416 4.971 4.556 -0.001 0.000 0.263 298 H C 0.048 175.210 175.328 -0.275 0.000 1.611 298 H CA 0.279 56.075 56.048 -0.421 0.000 1.457 298 H CB -0.608 28.993 29.762 -0.269 0.000 1.731 298 H HN 0.551 nan 8.280 nan 0.000 0.532 299 E N 2.189 122.172 120.200 -0.361 0.000 2.422 299 E HA 0.031 4.380 4.350 -0.001 0.000 0.280 299 E C -1.365 175.343 176.600 0.180 0.000 1.091 299 E CA -1.212 55.203 56.400 0.025 0.000 0.849 299 E CB 0.553 30.340 29.700 0.145 0.000 1.353 299 E HN 0.241 nan 8.360 nan 0.000 0.449 300 Y N 1.764 122.133 120.300 0.115 0.000 2.717 300 Y HA 0.249 4.799 4.550 -0.001 0.000 0.330 300 Y C -0.485 175.402 175.900 -0.022 0.000 1.217 300 Y CA 0.541 58.688 58.100 0.080 0.000 1.506 300 Y CB 0.370 38.869 38.460 0.065 0.000 1.268 300 Y HN 0.372 nan 8.280 nan 0.000 0.561 301 I N 9.913 130.034 120.570 -0.747 0.000 2.420 301 I HA 0.213 4.382 4.170 -0.001 0.000 0.282 301 I C -1.850 173.620 176.117 -1.079 0.000 1.019 301 I CA -2.073 58.603 61.300 -1.041 0.000 1.130 301 I CB 1.702 38.995 38.000 -1.177 0.000 1.262 301 I HN 0.536 nan 8.210 nan 0.000 0.454 302 P HA -0.231 nan 4.420 nan 0.000 0.215 302 P C 1.566 178.662 177.300 -0.341 0.000 1.157 302 P CA 1.418 64.221 63.100 -0.495 0.000 0.874 302 P CB 0.321 31.942 31.700 -0.132 0.000 0.790 303 A N -1.572 121.046 122.820 -0.337 0.000 1.972 303 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 303 A C 2.091 179.616 177.584 -0.097 0.000 1.169 303 A CA 1.374 53.323 52.037 -0.147 0.000 0.635 303 A CB -1.780 17.214 19.000 -0.011 0.000 0.810 303 A HN 0.152 nan 8.150 nan 0.000 0.446 304 F N 0.254 119.951 119.950 -0.421 0.000 2.259 304 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 304 F C 2.305 177.990 175.800 -0.192 0.000 1.088 304 F CA 1.738 59.586 58.000 -0.253 0.000 1.358 304 F CB -0.288 38.495 39.000 -0.362 0.000 1.040 304 F HN 0.308 nan 8.300 nan 0.000 0.505 305 Q N 0.179 119.831 119.800 -0.247 0.000 2.096 305 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 305 Q C 2.042 177.931 176.000 -0.185 0.000 0.982 305 Q CA 2.720 58.404 55.803 -0.197 0.000 0.850 305 Q CB -0.792 27.893 28.738 -0.088 0.000 0.901 305 Q HN 0.372 nan 8.270 nan 0.000 0.422 306 T N 1.029 115.498 114.554 -0.143 0.000 2.684 306 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 306 T C 1.418 176.048 174.700 -0.117 0.000 1.036 306 T CA 1.465 63.515 62.100 -0.082 0.000 1.148 306 T CB -0.237 68.607 68.868 -0.039 0.000 0.863 306 T HN 0.369 nan 8.240 nan 0.000 0.436 307 E N 1.213 121.284 120.200 -0.214 0.000 2.051 307 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 307 E C 2.236 178.627 176.600 -0.348 0.000 0.991 307 E CA 1.048 57.290 56.400 -0.264 0.000 0.799 307 E CB -0.323 29.168 29.700 -0.348 0.000 0.748 307 E HN 0.502 nan 8.360 nan 0.000 0.449 308 K N 1.081 121.118 120.400 -0.606 0.000 2.020 308 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 308 K C 2.384 178.924 176.600 -0.101 0.000 1.050 308 K CA 1.246 57.242 56.287 -0.484 0.000 0.929 308 K CB -0.211 32.031 32.500 -0.430 0.000 0.714 308 K HN 0.039 nan 8.250 nan 0.000 0.443 309 L N 0.342 121.569 121.223 0.007 0.000 2.046 309 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 309 L C 2.696 179.685 176.870 0.199 0.000 1.077 309 L CA 1.221 56.164 54.840 0.172 0.000 0.747 309 L CB -0.548 41.569 42.059 0.096 0.000 0.896 309 L HN 0.342 nan 8.230 nan 0.000 0.432 310 A N -0.277 122.606 122.820 0.104 0.000 1.898 310 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 310 A C 2.176 179.840 177.584 0.134 0.000 1.181 310 A CA 1.421 53.520 52.037 0.105 0.000 0.620 310 A CB -0.777 18.257 19.000 0.057 0.000 0.819 310 A HN 0.406 nan 8.150 nan 0.000 0.442 311 F N -0.546 119.376 119.950 -0.047 0.000 2.113 311 F HA -0.121 4.406 4.527 -0.001 0.000 0.297 311 F C 1.867 177.732 175.800 0.108 0.000 1.103 311 F CA 1.621 59.602 58.000 -0.031 0.000 1.248 311 F CB -0.233 38.647 39.000 -0.200 0.000 0.999 311 F HN 0.202 nan 8.300 nan 0.000 0.475 312 F N 1.097 121.223 119.950 0.293 0.000 2.146 312 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 312 F C 2.472 178.397 175.800 0.209 0.000 1.096 312 F CA 1.555 59.667 58.000 0.187 0.000 1.275 312 F CB -1.227 37.838 39.000 0.109 0.000 1.008 312 F HN -0.049 nan 8.300 nan 0.000 0.480 313 K N 0.376 121.019 120.400 0.406 0.000 2.032 313 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 313 K C 2.241 178.910 176.600 0.114 0.000 1.048 313 K CA 1.766 58.220 56.287 0.278 0.000 0.927 313 K CB -0.294 32.332 32.500 0.210 0.000 0.712 313 K HN 0.324 nan 8.250 nan 0.000 0.441 314 Q N -0.678 119.118 119.800 -0.007 0.000 2.050 314 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 314 Q C 1.764 177.602 176.000 -0.269 0.000 0.980 314 Q CA 1.561 57.245 55.803 -0.200 0.000 0.840 314 Q CB -0.010 28.503 28.738 -0.376 0.000 0.898 314 Q HN 0.552 nan 8.270 nan 0.000 0.424 315 H N -0.640 118.368 119.070 -0.104 0.000 2.497 315 H HA 0.091 4.647 4.556 -0.001 0.000 0.282 315 H C 1.795 177.131 175.328 0.014 0.000 1.003 315 H CA 0.858 56.839 56.048 -0.112 0.000 1.307 315 H CB 0.518 30.104 29.762 -0.293 0.000 1.437 315 H HN 0.288 nan 8.280 nan 0.000 0.544 316 L N -0.203 121.149 121.223 0.215 0.000 2.556 316 L HA 0.147 4.486 4.340 -0.001 0.000 0.226 316 L C 0.667 177.635 176.870 0.163 0.000 1.089 316 L CA 0.330 55.296 54.840 0.210 0.000 0.864 316 L CB 0.419 42.666 42.059 0.313 0.000 1.067 316 L HN -0.043 nan 8.230 nan 0.000 0.477 317 K N 0.000 120.481 120.400 0.135 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 317 K CA 0.000 56.330 56.287 0.072 0.000 0.838 317 K CB 0.000 32.540 32.500 0.067 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543