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 1hkg_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAS?D?SLVE VH??VFIVPP ?ILQAVVSIA TTR?DD?DSA AASIPMVPGW DATA SEQUENCE VLKQV?GSQA GSFLAIVMGG GDLEVILI?L AGYQESSI?A SRSLAASM?T DATA SEQUENCE TAIPSDLWGN ?A?SNAAFSS ?EFSS?AGSV PLGFTF?EAG AKE?VIKGQI DATA SEQUENCE T?QA?AFSLA ?L?KLISAM? NA?FPAGD?? ??VADI?DSH GIL??VNYTD DATA SEQUENCE A?IKMGIIFG SGVNAAYWCD ST?IADAADA G??GGAG?M? VCC?QDSFRK DATA SEQUENCE AFPSLPQI?Y ??TLN??SP? A?KTFEKNS? AKN?GQSLRD VLM?YK??GQ DATA SEQUENCE ?H???A?DF? AANVENSSYP AKIQKLPHFD LR???DLF?G DQGIA?KT?M DATA SEQUENCE K?VVRR?LFL IAAYAFRLVV C?I?AICQKK GYSSGHIAA? GS?RDYSGFS DATA SEQUENCE ?NSAT?N?NI YGWPQSA??S KPI?ITPAID GEGAA??VI? SIASSQ???A DATA SEQUENCE ??SA??A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 A N 0.208 123.025 122.820 -0.006 0.000 2.838 3 A HA 0.639 5.066 4.320 0.179 0.000 0.337 3 A C 1.042 178.616 177.584 -0.016 0.000 1.383 3 A CA 1.056 53.086 52.037 -0.012 0.000 0.985 3 A CB -0.176 18.813 19.000 -0.020 0.000 1.157 3 A HN 1.655 nan 8.150 nan 0.000 0.497 9 L N 1.659 122.888 121.223 0.010 0.000 2.046 9 L HA -0.054 4.393 4.340 0.179 0.000 0.208 9 L C 2.153 179.118 176.870 0.158 0.000 1.077 9 L CA 1.366 56.281 54.840 0.124 0.000 0.747 9 L CB -0.605 41.426 42.059 -0.048 0.000 0.896 9 L HN 0.197 nan 8.230 nan 0.000 0.432 10 V N 0.265 120.210 119.914 0.052 0.000 2.255 10 V HA -0.334 3.893 4.120 0.179 0.000 0.247 10 V C 2.405 178.183 176.094 -0.526 0.000 1.051 10 V CA 1.957 64.098 62.300 -0.266 0.000 1.018 10 V CB -0.453 31.345 31.823 -0.042 0.000 0.641 10 V HN 0.487 nan 8.190 nan 0.000 0.445 11 E N -0.349 119.716 120.200 -0.224 0.000 2.132 11 E HA -0.324 4.133 4.350 0.179 0.000 0.218 11 E C 2.191 178.682 176.600 -0.182 0.000 1.058 11 E CA 2.314 58.620 56.400 -0.157 0.000 0.882 11 E CB -0.555 29.098 29.700 -0.080 0.000 0.774 11 E HN 0.592 nan 8.360 nan 0.000 0.467 12 V N 1.529 121.342 119.914 -0.169 0.000 2.913 12 V HA -0.153 4.075 4.120 0.179 0.000 0.260 12 V C 1.870 177.892 176.094 -0.119 0.000 1.098 12 V CA 2.079 64.321 62.300 -0.096 0.000 1.121 12 V CB -0.694 31.129 31.823 -0.000 0.000 0.714 12 V HN 0.407 nan 8.190 nan 0.000 0.487 17 F N -0.628 119.229 119.950 -0.155 0.000 2.804 17 F HA 0.247 4.882 4.527 0.179 0.000 0.303 17 F C 0.695 176.337 175.800 -0.264 0.000 1.154 17 F CA 0.013 57.784 58.000 -0.382 0.000 1.401 17 F CB 0.392 39.127 39.000 -0.441 0.000 1.106 17 F HN 0.060 nan 8.300 nan 0.000 0.568 18 I N 1.292 121.912 120.570 0.083 0.000 2.389 18 I HA 0.221 4.498 4.170 0.179 0.000 0.288 18 I C -0.663 175.511 176.117 0.095 0.000 0.999 18 I CA -0.462 60.878 61.300 0.066 0.000 1.129 18 I CB 1.821 39.841 38.000 0.033 0.000 1.288 18 I HN -0.410 nan 8.210 nan 0.000 0.444 19 V N 9.432 129.412 119.914 0.110 0.000 2.313 19 V HA 0.408 4.636 4.120 0.179 0.000 0.278 19 V C -2.203 173.908 176.094 0.028 0.000 1.017 19 V CA -1.201 61.157 62.300 0.097 0.000 0.823 19 V CB 1.557 33.458 31.823 0.130 0.000 1.010 19 V HN 0.598 nan 8.190 nan 0.000 0.443 20 P HA 0.539 nan 4.420 nan 0.000 0.289 20 P C -2.539 174.751 177.300 -0.017 0.000 1.302 20 P CA -2.223 60.873 63.100 -0.007 0.000 0.923 20 P CB 1.993 33.693 31.700 0.001 0.000 1.238 24 L N -0.185 121.027 121.223 -0.018 0.000 2.043 24 L HA -0.285 4.163 4.340 0.179 0.000 0.212 24 L C 2.323 179.159 176.870 -0.057 0.000 1.075 24 L CA 1.671 56.483 54.840 -0.047 0.000 0.752 24 L CB -0.741 41.273 42.059 -0.075 0.000 0.891 24 L HN 0.420 nan 8.230 nan 0.000 0.432 25 Q N -1.264 118.508 119.800 -0.047 0.000 2.482 25 Q HA -0.003 4.444 4.340 0.179 0.000 0.209 25 Q C 1.660 177.649 176.000 -0.017 0.000 0.961 25 Q CA 0.737 56.514 55.803 -0.043 0.000 0.945 25 Q CB 0.238 28.959 28.738 -0.029 0.000 1.012 25 Q HN 0.501 nan 8.270 nan 0.000 0.515 26 A N -0.826 121.994 122.820 0.000 0.000 2.324 26 A HA 0.132 4.559 4.320 0.179 0.000 0.220 26 A C 1.687 179.296 177.584 0.042 0.000 1.209 26 A CA -0.032 52.018 52.037 0.022 0.000 0.918 26 A CB 0.547 19.566 19.000 0.031 0.000 0.959 26 A HN 0.147 nan 8.150 nan 0.000 0.507 27 V N -0.705 119.226 119.914 0.028 0.000 2.599 27 V HA -0.078 4.149 4.120 0.179 0.000 0.245 27 V C 2.341 178.428 176.094 -0.012 0.000 1.046 27 V CA 1.649 63.973 62.300 0.040 0.000 1.065 27 V CB 0.355 32.176 31.823 -0.004 0.000 0.703 27 V HN 0.309 nan 8.190 nan 0.000 0.464 28 V N -0.893 118.989 119.914 -0.054 0.000 2.719 28 V HA -0.116 4.111 4.120 0.179 0.000 0.252 28 V C 2.469 178.530 176.094 -0.055 0.000 1.065 28 V CA 2.052 64.298 62.300 -0.090 0.000 1.086 28 V CB 0.224 31.976 31.823 -0.119 0.000 0.700 28 V HN 0.559 nan 8.190 nan 0.000 0.467 29 S N -0.916 114.769 115.700 -0.025 0.000 2.439 29 S HA 0.075 4.652 4.470 0.179 0.000 0.224 29 S C 1.896 176.499 174.600 0.005 0.000 1.029 29 S CA 0.606 58.800 58.200 -0.010 0.000 0.946 29 S CB -0.000 63.199 63.200 -0.000 0.000 0.797 29 S HN 0.502 nan 8.310 nan 0.000 0.504 30 I N 1.363 121.951 120.570 0.030 0.000 2.480 30 I HA 0.037 4.314 4.170 0.179 0.000 0.251 30 I C 2.335 178.482 176.117 0.050 0.000 1.124 30 I CA 0.955 62.283 61.300 0.045 0.000 1.444 30 I CB -0.581 37.471 38.000 0.087 0.000 1.098 30 I HN 0.361 nan 8.210 nan 0.000 0.428 31 A N 0.231 123.099 122.820 0.079 0.000 2.093 31 A HA -0.225 4.202 4.320 0.179 0.000 0.222 31 A C 2.128 179.701 177.584 -0.019 0.000 1.162 31 A CA 2.406 54.476 52.037 0.054 0.000 0.655 31 A CB -0.943 17.997 19.000 -0.101 0.000 0.805 31 A HN 0.483 nan 8.150 nan 0.000 0.461 32 T N -0.956 113.584 114.554 -0.024 0.000 2.755 32 T HA -0.059 4.398 4.350 0.179 0.000 0.251 32 T C 2.024 176.712 174.700 -0.020 0.000 1.044 32 T CA 1.522 63.603 62.100 -0.031 0.000 1.154 32 T CB -0.638 68.216 68.868 -0.025 0.000 0.866 32 T HN 0.505 nan 8.240 nan 0.000 0.416 33 T N 2.550 117.095 114.554 -0.015 0.000 2.399 33 T HA -0.245 4.212 4.350 0.179 0.000 0.242 33 T C 2.124 176.809 174.700 -0.025 0.000 1.348 33 T CA 1.648 63.737 62.100 -0.018 0.000 1.200 33 T CB -0.398 68.457 68.868 -0.022 0.000 0.862 33 T HN 0.091 nan 8.240 nan 0.000 0.404 40 S N 0.184 115.888 115.700 0.007 0.000 2.598 40 S HA 0.674 5.251 4.470 0.179 0.000 0.267 40 S C 0.720 175.322 174.600 0.004 0.000 1.189 40 S CA 0.011 58.214 58.200 0.005 0.000 1.010 40 S CB 1.078 64.280 63.200 0.003 0.000 1.084 40 S HN 0.316 nan 8.310 nan 0.000 0.541 41 A N 0.481 123.303 122.820 0.004 0.000 2.922 41 A HA 0.693 5.120 4.320 0.179 0.000 0.298 41 A C 0.592 178.176 177.584 0.001 0.000 1.588 41 A CA 0.064 52.105 52.037 0.005 0.000 1.288 41 A CB -1.984 17.020 19.000 0.006 0.000 1.130 41 A HN 2.156 nan 8.150 nan 0.000 0.557 42 A N 0.265 123.085 122.820 -0.001 0.000 2.455 42 A HA 0.593 5.020 4.320 0.179 0.000 0.663 42 A C -0.163 177.413 177.584 -0.014 0.000 0.274 42 A CA -0.402 51.631 52.037 -0.006 0.000 0.160 42 A CB -1.261 17.733 19.000 -0.009 0.000 3.802 42 A HN 2.912 nan 8.150 nan 0.000 0.544 43 A N -1.267 121.539 122.820 -0.023 0.000 0.939 43 A HA 0.707 5.134 4.320 0.179 0.000 0.230 43 A C 0.817 178.373 177.584 -0.046 0.000 0.610 43 A CA 0.966 52.983 52.037 -0.034 0.000 0.446 43 A CB -1.010 17.976 19.000 -0.023 0.000 0.919 43 A HN 2.663 nan 8.150 nan 0.000 0.336 44 S N 2.118 117.775 115.700 -0.073 0.000 2.387 44 S HA -0.068 4.510 4.470 0.179 0.000 0.230 44 S C 0.982 175.519 174.600 -0.105 0.000 1.035 44 S CA 1.668 59.808 58.200 -0.100 0.000 1.014 44 S CB -0.308 62.802 63.200 -0.150 0.000 0.836 44 S HN 0.776 nan 8.310 nan 0.000 0.466 45 I N 2.916 123.426 120.570 -0.100 0.000 2.322 45 I HA 0.186 4.463 4.170 0.179 0.000 0.292 45 I C -1.326 174.778 176.117 -0.021 0.000 1.060 45 I CA -2.132 59.128 61.300 -0.066 0.000 1.309 45 I CB 1.129 39.101 38.000 -0.046 0.000 1.415 45 I HN 0.219 nan 8.210 nan 0.000 0.492 46 P HA -0.268 nan 4.420 nan 0.000 0.241 46 P C 0.127 177.432 177.300 0.009 0.000 0.811 46 P CA 1.344 64.449 63.100 0.009 0.000 1.119 46 P CB 0.015 31.728 31.700 0.022 0.000 0.732 47 M N -4.006 115.604 119.600 0.016 0.000 3.782 47 M HA -0.095 4.492 4.480 0.179 0.000 0.163 47 M C -0.764 175.507 176.300 -0.048 0.000 1.472 47 M CA 0.121 55.424 55.300 0.005 0.000 1.012 47 M CB -2.602 30.005 32.600 0.012 0.000 1.326 47 M HN 0.100 nan 8.290 nan 0.000 0.424 48 V N 1.503 121.373 119.914 -0.073 0.000 2.531 48 V HA 0.926 5.153 4.120 0.179 0.000 0.301 48 V C -2.474 173.434 176.094 -0.309 0.000 1.034 48 V CA -1.749 60.450 62.300 -0.169 0.000 0.865 48 V CB 2.627 34.407 31.823 -0.072 0.000 0.995 48 V HN 0.390 nan 8.190 nan 0.000 0.424 49 P HA 0.302 nan 4.420 nan 0.000 0.272 49 P C 0.857 177.675 177.300 -0.804 0.000 1.230 49 P CA 0.285 62.936 63.100 -0.748 0.000 0.788 49 P CB 0.884 31.945 31.700 -1.065 0.000 0.949 50 G N -0.422 107.902 108.800 -0.794 0.000 2.985 50 G HA2 -0.082 3.985 3.960 0.179 0.000 0.209 50 G HA3 -0.082 3.985 3.960 0.179 0.000 0.209 50 G C -0.237 174.406 174.900 -0.429 0.000 1.165 50 G CA -0.273 44.193 45.100 -1.057 0.000 0.776 50 G HN 0.631 nan 8.290 nan 0.000 0.541 51 W N -1.272 119.872 121.300 -0.260 0.000 4.435 51 W HA -0.197 4.570 4.660 0.178 0.000 0.351 51 W C -0.328 176.138 176.519 -0.089 0.000 1.319 51 W CA -0.382 56.892 57.345 -0.119 0.000 0.791 51 W CB -2.002 27.412 29.460 -0.077 0.000 2.419 51 W HN 0.040 nan 8.180 nan 0.000 1.406 52 V N 2.032 121.971 119.914 0.042 0.000 2.259 52 V HA 0.090 4.317 4.120 0.179 0.000 0.267 52 V C 0.920 177.236 176.094 0.369 0.000 1.051 52 V CA -0.603 61.761 62.300 0.107 0.000 0.830 52 V CB 0.670 32.432 31.823 -0.101 0.000 1.080 52 V HN 0.014 nan 8.190 nan 0.000 0.467 53 L N 3.007 124.406 121.223 0.293 0.000 2.492 53 L HA 0.197 4.645 4.340 0.179 0.000 0.223 53 L C 1.121 178.065 176.870 0.124 0.000 1.132 53 L CA 0.892 55.865 54.840 0.222 0.000 0.850 53 L CB -1.089 41.054 42.059 0.140 0.000 0.966 53 L HN 0.544 nan 8.230 nan 0.000 0.454 54 K N -0.652 119.856 120.400 0.180 0.000 2.240 54 K HA 0.489 4.916 4.320 0.179 0.000 0.237 54 K C -0.148 176.545 176.600 0.156 0.000 1.027 54 K CA -0.491 55.847 56.287 0.085 0.000 0.937 54 K CB 0.535 33.077 32.500 0.070 0.000 1.171 54 K HN -0.228 nan 8.250 nan 0.000 0.479 55 Q N 0.980 120.813 119.800 0.055 0.000 2.490 55 Q HA 0.230 4.678 4.340 0.179 0.000 0.255 55 Q C -1.263 174.796 176.000 0.097 0.000 0.997 55 Q CA -0.674 55.181 55.803 0.087 0.000 0.709 55 Q CB 1.564 30.231 28.738 -0.117 0.000 1.255 55 Q HN 0.537 nan 8.270 nan 0.000 0.486 59 S N -0.050 115.653 115.700 0.005 0.000 2.539 59 S HA 0.457 5.034 4.470 0.179 0.000 0.221 59 S C 0.724 175.387 174.600 0.104 0.000 0.987 59 S CA 0.606 58.847 58.200 0.068 0.000 0.929 59 S CB 0.404 63.615 63.200 0.018 0.000 0.832 59 S HN 0.623 nan 8.310 nan 0.000 0.492 60 Q N 1.445 121.311 119.800 0.111 0.000 2.428 60 Q HA 0.593 5.040 4.340 0.179 0.000 0.276 60 Q C -0.208 175.813 176.000 0.034 0.000 1.059 60 Q CA 0.787 56.601 55.803 0.018 0.000 0.923 60 Q CB 0.548 29.218 28.738 -0.112 0.000 1.283 60 Q HN 0.610 nan 8.270 nan 0.000 0.447 61 A N 0.355 123.206 122.820 0.053 0.000 2.589 61 A HA 0.876 5.303 4.320 0.179 0.000 0.296 61 A C -0.457 177.259 177.584 0.220 0.000 1.062 61 A CA 0.116 52.222 52.037 0.115 0.000 0.686 61 A CB 1.728 20.799 19.000 0.118 0.000 1.282 61 A HN 0.845 nan 8.150 nan 0.000 0.404 62 G N -0.610 108.380 108.800 0.317 0.000 2.345 62 G HA2 0.523 4.591 3.960 0.179 0.000 0.285 62 G HA3 0.523 4.591 3.960 0.179 0.000 0.285 62 G C -1.015 174.162 174.900 0.462 0.000 1.297 62 G CA 0.208 45.566 45.100 0.429 0.000 0.875 62 G HN 1.364 nan 8.290 nan 0.000 0.506 63 S N -0.276 115.536 115.700 0.187 0.000 2.449 63 S HA 0.883 5.460 4.470 0.179 0.000 0.310 63 S C -1.116 173.352 174.600 -0.219 0.000 1.096 63 S CA -0.431 57.840 58.200 0.117 0.000 1.095 63 S CB 0.183 63.399 63.200 0.027 0.000 1.007 63 S HN 0.459 nan 8.310 nan 0.000 0.474 64 F N 2.308 122.325 119.950 0.111 0.000 2.715 64 F HA 0.640 5.283 4.527 0.194 0.000 0.318 64 F C -0.792 175.076 175.800 0.114 0.000 1.141 64 F CA -1.096 56.957 58.000 0.087 0.000 0.950 64 F CB 1.069 40.101 39.000 0.054 0.000 1.374 64 F HN 0.211 nan 8.300 nan 0.000 0.477 65 L N 0.838 122.253 121.223 0.321 0.000 2.341 65 L HA 0.955 5.403 4.340 0.179 0.000 0.254 65 L C -0.795 176.195 176.870 0.200 0.000 1.040 65 L CA -0.864 54.099 54.840 0.206 0.000 0.837 65 L CB 1.783 43.916 42.059 0.124 0.000 1.425 65 L HN 0.868 nan 8.230 nan 0.000 0.414 66 A N 1.422 124.324 122.820 0.137 0.000 2.540 66 A HA 0.900 5.327 4.320 0.179 0.000 0.291 66 A C -1.664 175.982 177.584 0.103 0.000 1.083 66 A CA -0.244 51.879 52.037 0.143 0.000 0.650 66 A CB 1.802 20.881 19.000 0.133 0.000 1.292 66 A HN 0.850 nan 8.150 nan 0.000 0.435 67 I N -3.069 117.581 120.570 0.133 0.000 2.763 67 I HA 0.634 4.911 4.170 0.179 0.000 0.292 67 I C -1.856 174.347 176.117 0.144 0.000 1.610 67 I CA -0.909 60.463 61.300 0.119 0.000 1.002 67 I CB 1.571 39.641 38.000 0.116 0.000 1.416 67 I HN 0.800 nan 8.210 nan 0.000 0.479 68 V N 6.639 126.621 119.914 0.114 0.000 2.357 68 V HA 0.531 4.758 4.120 0.179 0.000 0.281 68 V C -0.507 175.640 176.094 0.087 0.000 1.015 68 V CA -0.362 61.998 62.300 0.099 0.000 0.827 68 V CB 1.517 33.382 31.823 0.070 0.000 1.018 68 V HN 0.776 nan 8.190 nan 0.000 0.432 69 M N 6.983 126.636 119.600 0.089 0.000 2.167 69 M HA 0.744 5.332 4.480 0.179 0.000 0.333 69 M C 0.223 176.458 176.300 -0.108 0.000 1.030 69 M CA 0.542 55.852 55.300 0.017 0.000 0.963 69 M CB 1.192 33.802 32.600 0.016 0.000 1.589 69 M HN 0.787 nan 8.290 nan 0.000 0.431 70 G N 2.799 111.613 108.800 0.024 0.000 2.570 70 G HA2 0.325 4.393 3.960 0.179 0.000 0.072 70 G HA3 0.325 4.393 3.960 0.179 0.000 0.072 70 G C 0.310 175.653 174.900 0.739 0.000 1.030 70 G CA 0.315 45.683 45.100 0.445 0.000 1.277 70 G HN 1.029 nan 8.290 nan 0.000 0.559 71 G N 0.353 109.329 108.800 0.293 0.000 3.164 71 G HA2 0.262 4.329 3.960 0.179 0.000 0.708 71 G HA3 0.262 4.329 3.960 0.179 0.000 0.708 71 G C 1.028 175.955 174.900 0.046 0.000 0.965 71 G CA 1.875 47.020 45.100 0.075 0.000 0.779 71 G HN 2.101 nan 8.290 nan 0.000 1.074 72 G N -0.864 107.964 108.800 0.047 0.000 3.703 72 G HA2 0.531 4.598 3.960 0.179 0.000 0.311 72 G HA3 0.531 4.598 3.960 0.179 0.000 0.311 72 G C -0.949 173.980 174.900 0.047 0.000 1.430 72 G CA 0.748 45.869 45.100 0.035 0.000 0.785 72 G HN 0.813 nan 8.290 nan 0.000 0.491 73 D N -0.659 119.785 120.400 0.073 0.000 2.910 73 D HA 0.054 4.802 4.640 0.179 0.000 0.242 73 D C -1.501 174.842 176.300 0.072 0.000 0.929 73 D CA -0.576 53.460 54.000 0.061 0.000 0.871 73 D CB 0.739 41.566 40.800 0.045 0.000 3.528 73 D HN 0.419 nan 8.370 nan 0.000 0.484 74 L N 1.976 123.238 121.223 0.065 0.000 2.381 74 L HA 0.677 5.124 4.340 0.179 0.000 0.274 74 L C -1.099 175.813 176.870 0.071 0.000 0.988 74 L CA -0.154 54.726 54.840 0.066 0.000 0.824 74 L CB 1.685 43.777 42.059 0.054 0.000 1.263 74 L HN 0.406 nan 8.230 nan 0.000 0.410 75 E N 3.389 123.636 120.200 0.078 0.000 2.227 75 E HA 0.642 5.099 4.350 0.179 0.000 0.268 75 E C -1.482 175.168 176.600 0.083 0.000 0.907 75 E CA -0.954 55.503 56.400 0.094 0.000 0.786 75 E CB 2.174 31.932 29.700 0.097 0.000 1.191 75 E HN 0.538 nan 8.360 nan 0.000 0.411 76 V N 1.356 121.338 119.914 0.114 0.000 2.555 76 V HA 0.788 5.016 4.120 0.179 0.000 0.302 76 V C -0.765 175.475 176.094 0.243 0.000 1.038 76 V CA -0.566 61.765 62.300 0.052 0.000 0.887 76 V CB 0.999 32.801 31.823 -0.035 0.000 0.991 76 V HN 0.585 nan 8.190 nan 0.000 0.434 77 I N 4.746 125.421 120.570 0.175 0.000 2.731 77 I HA 0.582 4.859 4.170 0.179 0.000 0.289 77 I C -0.884 175.374 176.117 0.234 0.000 1.399 77 I CA -0.340 61.112 61.300 0.254 0.000 1.048 77 I CB 1.759 39.862 38.000 0.171 0.000 1.345 77 I HN 0.807 nan 8.210 nan 0.000 0.425 78 L N 6.694 128.089 121.223 0.288 0.000 2.334 78 L HA 0.950 5.398 4.340 0.179 0.000 0.270 78 L C -0.849 176.167 176.870 0.244 0.000 1.018 78 L CA -0.410 54.607 54.840 0.294 0.000 0.811 78 L CB 1.894 44.156 42.059 0.338 0.000 1.271 78 L HN 0.781 nan 8.230 nan 0.000 0.443 82 A N 0.606 123.552 122.820 0.210 0.000 1.819 82 A HA 0.504 4.931 4.320 0.179 0.000 0.279 82 A C 0.232 177.927 177.584 0.185 0.000 1.037 82 A CA -0.206 51.931 52.037 0.167 0.000 0.917 82 A CB -0.430 18.648 19.000 0.129 0.000 1.193 82 A HN 1.556 nan 8.150 nan 0.000 0.343 83 G N 1.647 110.559 108.800 0.186 0.000 2.381 83 G HA2 0.042 4.109 3.960 0.179 0.000 0.281 83 G HA3 0.042 4.109 3.960 0.179 0.000 0.281 83 G C 0.417 175.459 174.900 0.236 0.000 0.984 83 G CA 0.901 46.105 45.100 0.173 0.000 1.339 83 G HN 2.269 nan 8.290 nan 0.000 0.485 84 Y N -2.212 118.090 120.300 0.002 0.000 4.409 84 Y HA -0.252 4.360 4.550 0.103 0.000 0.228 84 Y C 0.988 176.689 175.900 -0.332 0.000 1.108 84 Y CA 1.827 59.597 58.100 -0.550 0.000 1.955 84 Y CB -1.433 36.798 38.460 -0.382 0.000 1.615 84 Y HN 1.261 nan 8.280 nan 0.000 0.665 85 Q N 0.379 120.364 119.800 0.309 0.000 2.331 85 Q HA 0.553 5.000 4.340 0.179 0.000 0.272 85 Q C -0.747 175.444 176.000 0.319 0.000 1.062 85 Q CA -0.845 55.116 55.803 0.262 0.000 0.806 85 Q CB 2.635 31.459 28.738 0.144 0.000 1.312 85 Q HN 0.575 nan 8.270 nan 0.000 0.431 86 E N 0.897 121.261 120.200 0.274 0.000 2.195 86 E HA 0.548 5.006 4.350 0.179 0.000 0.271 86 E C -0.996 175.685 176.600 0.135 0.000 0.923 86 E CA -1.048 55.468 56.400 0.194 0.000 0.790 86 E CB 1.939 31.752 29.700 0.188 0.000 1.155 86 E HN 0.465 nan 8.360 nan 0.000 0.402 87 S N 1.558 117.331 115.700 0.121 0.000 2.317 87 S HA 0.160 4.737 4.470 0.179 0.000 0.144 87 S C -0.556 174.108 174.600 0.106 0.000 1.660 87 S CA -0.440 57.822 58.200 0.104 0.000 1.273 87 S CB -0.020 63.240 63.200 0.100 0.000 1.330 87 S HN 0.571 nan 8.310 nan 0.000 0.395 88 S N 2.125 117.888 115.700 0.104 0.000 2.632 88 S HA 0.814 5.392 4.470 0.179 0.000 0.267 88 S C -0.205 174.450 174.600 0.091 0.000 1.276 88 S CA -0.637 57.632 58.200 0.116 0.000 0.998 88 S CB 0.991 64.260 63.200 0.115 0.000 0.953 88 S HN 0.859 nan 8.310 nan 0.000 0.547 92 S N -1.466 114.311 115.700 0.128 0.000 2.484 92 S HA 0.418 4.995 4.470 0.179 0.000 0.327 92 S C -1.003 173.643 174.600 0.076 0.000 0.895 92 S CA -0.081 58.188 58.200 0.116 0.000 1.317 92 S CB -0.593 62.666 63.200 0.097 0.000 1.567 92 S HN 2.135 nan 8.310 nan 0.000 0.428 93 R N -0.040 120.497 120.500 0.062 0.000 2.673 93 R HA 0.799 5.246 4.340 0.179 0.000 0.281 93 R C -0.562 175.762 176.300 0.041 0.000 0.991 93 R CA -0.566 55.561 56.100 0.045 0.000 0.896 93 R CB 1.804 32.128 30.300 0.039 0.000 1.201 93 R HN 0.723 nan 8.270 nan 0.000 0.457 94 S N 1.934 117.655 115.700 0.033 0.000 2.563 94 S HA -0.018 4.560 4.470 0.179 0.000 0.294 94 S C 1.098 175.719 174.600 0.035 0.000 1.279 94 S CA -0.496 57.723 58.200 0.031 0.000 1.069 94 S CB 0.113 63.325 63.200 0.020 0.000 0.828 94 S HN 0.577 nan 8.310 nan 0.000 0.497 95 L N 3.991 125.241 121.223 0.046 0.000 5.992 95 L HA -0.088 4.360 4.340 0.179 0.000 0.263 95 L C 1.285 178.178 176.870 0.038 0.000 1.599 95 L CA 0.183 55.059 54.840 0.060 0.000 0.806 95 L CB -2.012 40.100 42.059 0.089 0.000 1.433 95 L HN 0.972 nan 8.230 nan 0.000 0.360 96 A N 1.508 124.345 122.820 0.028 0.000 2.062 96 A HA -0.096 4.331 4.320 0.179 0.000 0.330 96 A C 1.266 178.860 177.584 0.017 0.000 0.781 96 A CA 0.554 52.602 52.037 0.020 0.000 1.457 96 A CB -0.289 18.723 19.000 0.020 0.000 0.630 96 A HN 0.814 nan 8.150 nan 0.000 0.241 97 A N 3.464 126.289 122.820 0.009 0.000 2.581 97 A HA 0.424 4.851 4.320 0.179 0.000 0.257 97 A C 1.532 179.119 177.584 0.005 0.000 1.022 97 A CA 1.601 53.639 52.037 0.002 0.000 0.812 97 A CB -0.765 18.234 19.000 -0.001 0.000 0.918 97 A HN 2.771 nan 8.150 nan 0.000 0.516 98 S N 0.746 116.448 115.700 0.003 0.000 1.489 98 S HA -0.137 4.441 4.470 0.179 0.000 0.247 98 S C 0.522 175.132 174.600 0.016 0.000 0.999 98 S CA 0.417 58.621 58.200 0.006 0.000 1.074 98 S CB -2.000 61.206 63.200 0.009 0.000 1.259 98 S HN 0.872 nan 8.310 nan 0.000 0.527 102 T N 0.974 115.545 114.554 0.028 0.000 2.646 102 T HA 0.744 5.201 4.350 0.179 0.000 0.297 102 T C -1.906 172.811 174.700 0.029 0.000 1.363 102 T CA 0.077 62.192 62.100 0.025 0.000 1.056 102 T CB 0.869 69.749 68.868 0.020 0.000 1.779 102 T HN 0.932 nan 8.240 nan 0.000 0.459 103 A N 1.672 124.510 122.820 0.030 0.000 2.045 103 A HA 0.596 5.024 4.320 0.179 0.000 0.298 103 A C -0.802 176.817 177.584 0.058 0.000 1.052 103 A CA -0.297 51.766 52.037 0.043 0.000 0.961 103 A CB -0.277 18.750 19.000 0.045 0.000 1.350 103 A HN 1.529 nan 8.150 nan 0.000 0.352 104 I N 3.056 123.667 120.570 0.069 0.000 2.381 104 I HA 0.007 4.284 4.170 0.179 0.000 0.314 104 I C -2.533 173.667 176.117 0.139 0.000 2.999 104 I CA -0.403 60.973 61.300 0.127 0.000 1.070 104 I CB 1.287 39.346 38.000 0.099 0.000 2.576 104 I HN 0.346 nan 8.210 nan 0.000 0.680 105 P HA 0.006 nan 4.420 nan 0.000 0.239 105 P C 0.913 178.484 177.300 0.451 0.000 1.184 105 P CA 0.786 64.354 63.100 0.780 0.000 0.760 105 P CB 0.116 33.670 31.700 3.091 0.000 0.884 106 S N -0.708 115.131 115.700 0.232 0.000 2.522 106 S HA -0.064 4.513 4.470 0.179 0.000 0.227 106 S C 1.308 175.959 174.600 0.084 0.000 0.986 106 S CA 1.173 59.446 58.200 0.123 0.000 0.929 106 S CB -0.233 63.020 63.200 0.088 0.000 0.769 106 S HN 0.238 nan 8.310 nan 0.000 0.529 107 D N -0.507 119.942 120.400 0.082 0.000 2.412 107 D HA 0.216 4.963 4.640 0.179 0.000 0.298 107 D C 1.456 177.776 176.300 0.033 0.000 1.136 107 D CA -0.219 53.808 54.000 0.046 0.000 0.988 107 D CB -0.287 40.532 40.800 0.031 0.000 1.712 107 D HN 0.065 nan 8.370 nan 0.000 0.503 108 L N -0.160 121.065 121.223 0.003 0.000 2.131 108 L HA 0.084 4.532 4.340 0.179 0.000 0.206 108 L C 1.247 178.099 176.870 -0.031 0.000 1.087 108 L CA 1.128 55.916 54.840 -0.086 0.000 0.767 108 L CB -0.353 41.562 42.059 -0.240 0.000 0.917 108 L HN 0.329 nan 8.230 nan 0.000 0.441 109 W N -0.795 120.498 121.300 -0.012 0.000 2.737 109 W HA 0.036 4.802 4.660 0.177 0.000 0.262 109 W C 2.038 178.503 176.519 -0.091 0.000 1.282 109 W CA 0.319 57.633 57.345 -0.052 0.000 1.386 109 W CB 0.087 29.533 29.460 -0.024 0.000 1.099 109 W HN 0.213 nan 8.180 nan 0.000 0.621 110 G N -0.383 108.501 108.800 0.140 0.000 3.088 110 G HA2 -0.156 3.911 3.960 0.179 0.000 0.212 110 G HA3 -0.156 3.911 3.960 0.179 0.000 0.212 110 G C 0.792 175.699 174.900 0.013 0.000 1.173 110 G CA 0.865 45.994 45.100 0.047 0.000 0.779 110 G HN 0.336 nan 8.290 nan 0.000 0.540 116 N N 0.926 119.605 118.700 -0.034 0.000 2.205 116 N HA -0.061 4.786 4.740 0.179 0.000 0.186 116 N C 1.670 177.244 175.510 0.107 0.000 1.015 116 N CA 0.847 53.858 53.050 -0.065 0.000 0.862 116 N CB -0.290 38.079 38.487 -0.196 0.000 0.986 116 N HN 0.433 nan 8.380 nan 0.000 0.429 117 A N 1.189 124.046 122.820 0.062 0.000 1.862 117 A HA -0.154 4.274 4.320 0.179 0.000 0.214 117 A C 2.174 179.841 177.584 0.137 0.000 1.228 117 A CA 2.052 54.136 52.037 0.079 0.000 0.665 117 A CB -1.502 17.520 19.000 0.036 0.000 0.845 117 A HN 0.348 nan 8.150 nan 0.000 0.459 118 A N -2.299 120.590 122.820 0.115 0.000 2.285 118 A HA 0.082 4.509 4.320 0.179 0.000 0.214 118 A C 1.626 179.295 177.584 0.141 0.000 1.188 118 A CA 1.456 53.553 52.037 0.101 0.000 0.707 118 A CB -0.696 18.344 19.000 0.067 0.000 0.771 118 A HN 0.590 nan 8.150 nan 0.000 0.488 119 F N 0.531 120.498 119.950 0.029 0.000 2.061 119 F HA -0.022 4.611 4.527 0.178 0.000 0.283 119 F C 2.485 178.311 175.800 0.045 0.000 1.218 119 F CA 1.636 59.654 58.000 0.031 0.000 1.123 119 F CB -0.817 38.222 39.000 0.065 0.000 1.004 119 F HN 0.232 nan 8.300 nan 0.000 0.493 120 S N 0.606 116.701 115.700 0.657 0.000 2.327 120 S HA -0.381 4.197 4.470 0.179 0.000 0.374 120 S C 1.932 176.714 174.600 0.303 0.000 1.025 120 S CA 2.129 60.714 58.200 0.641 0.000 2.076 120 S CB -1.435 62.115 63.200 0.584 0.000 1.611 120 S HN 0.518 nan 8.310 nan 0.000 0.473 124 F N 0.415 120.368 119.950 0.004 0.000 2.074 124 F HA 0.214 4.847 4.527 0.177 0.000 0.290 124 F C 1.043 176.853 175.800 0.016 0.000 1.118 124 F CA 0.900 58.916 58.000 0.025 0.000 1.199 124 F CB -0.289 38.744 39.000 0.055 0.000 1.012 124 F HN -0.178 nan 8.300 nan 0.000 0.472 125 S N -0.494 115.386 115.700 0.299 0.000 3.928 125 S HA -0.061 4.516 4.470 0.179 0.000 0.310 125 S C 0.363 175.057 174.600 0.157 0.000 1.116 125 S CA 0.418 58.720 58.200 0.170 0.000 0.864 125 S CB -1.591 61.668 63.200 0.098 0.000 0.888 125 S HN 0.912 nan 8.310 nan 0.000 0.535 129 G N 0.005 108.755 108.800 -0.084 0.000 4.040 129 G HA2 0.319 4.386 3.960 0.179 0.000 0.192 129 G HA3 0.319 4.386 3.960 0.179 0.000 0.192 129 G C 0.365 175.202 174.900 -0.106 0.000 0.963 129 G CA 0.813 45.862 45.100 -0.085 0.000 0.886 129 G HN 2.281 nan 8.290 nan 0.000 0.333 130 S N -0.965 114.651 115.700 -0.140 0.000 3.947 130 S HA -0.058 4.519 4.470 0.179 0.000 0.305 130 S C 0.614 175.109 174.600 -0.176 0.000 1.115 130 S CA 0.908 59.022 58.200 -0.144 0.000 0.819 130 S CB -2.229 60.907 63.200 -0.108 0.000 0.851 130 S HN 2.239 nan 8.310 nan 0.000 0.589 131 V N 1.554 121.336 119.914 -0.221 0.000 3.001 131 V HA 0.165 4.392 4.120 0.179 0.000 0.213 131 V C -1.620 174.333 176.094 -0.235 0.000 2.070 131 V CA 1.505 63.658 62.300 -0.245 0.000 1.791 131 V CB 0.221 31.884 31.823 -0.267 0.000 0.976 131 V HN 0.834 nan 8.190 nan 0.000 0.529 132 P HA 0.718 nan 4.420 nan 0.000 0.296 132 P C -1.395 175.801 177.300 -0.174 0.000 1.297 132 P CA -0.857 62.076 63.100 -0.278 0.000 0.947 132 P CB 2.288 33.744 31.700 -0.407 0.000 1.366 133 L N -1.581 119.602 121.223 -0.067 0.000 2.671 133 L HA 0.866 5.313 4.340 0.179 0.000 0.259 133 L C -1.325 175.624 176.870 0.133 0.000 1.021 133 L CA -0.436 54.439 54.840 0.058 0.000 0.871 133 L CB 2.006 44.081 42.059 0.026 0.000 1.472 133 L HN 0.651 nan 8.230 nan 0.000 0.410 134 G N 1.510 110.437 108.800 0.210 0.000 2.687 134 G HA2 0.636 4.704 3.960 0.179 0.000 0.301 134 G HA3 0.636 4.704 3.960 0.179 0.000 0.301 134 G C -1.936 173.162 174.900 0.330 0.000 1.416 134 G CA -0.353 44.881 45.100 0.225 0.000 1.005 134 G HN 0.727 nan 8.290 nan 0.000 0.509 135 F N 1.176 121.199 119.950 0.122 0.000 2.831 135 F HA 0.601 5.235 4.527 0.179 0.000 0.346 135 F C 0.027 175.937 175.800 0.184 0.000 1.224 135 F CA -1.254 56.842 58.000 0.160 0.000 1.048 135 F CB 0.991 40.117 39.000 0.209 0.000 1.339 135 F HN 0.625 nan 8.300 nan 0.000 0.514 136 T N 2.076 116.726 114.554 0.160 0.000 2.939 136 T HA 0.137 4.594 4.350 0.179 0.000 0.312 136 T C -0.907 173.900 174.700 0.179 0.000 1.064 136 T CA 0.529 62.690 62.100 0.101 0.000 1.136 136 T CB 0.160 69.096 68.868 0.113 0.000 1.035 136 T HN 0.573 nan 8.240 nan 0.000 0.538 140 A N 1.245 124.144 122.820 0.131 0.000 2.545 140 A HA 0.678 5.105 4.320 0.179 0.000 0.300 140 A C -0.150 177.605 177.584 0.286 0.000 1.252 140 A CA 0.017 52.189 52.037 0.225 0.000 0.753 140 A CB 0.781 19.914 19.000 0.221 0.000 1.144 140 A HN 0.322 nan 8.150 nan 0.000 0.457 141 G N 1.304 110.223 108.800 0.197 0.000 2.365 141 G HA2 0.539 4.606 3.960 0.179 0.000 0.293 141 G HA3 0.539 4.606 3.960 0.179 0.000 0.293 141 G C 0.306 175.279 174.900 0.121 0.000 1.128 141 G CA 0.474 45.676 45.100 0.170 0.000 0.971 141 G HN 1.561 nan 8.290 nan 0.000 0.422 142 A N 3.614 126.506 122.820 0.120 0.000 3.129 142 A HA 0.422 4.849 4.320 0.179 0.000 0.282 142 A C 0.590 178.271 177.584 0.162 0.000 0.948 142 A CA -0.580 51.524 52.037 0.113 0.000 1.027 142 A CB 0.112 19.163 19.000 0.086 0.000 1.123 142 A HN 0.572 nan 8.150 nan 0.000 0.485 143 K N 1.581 122.121 120.400 0.233 0.000 2.472 143 K HA 0.037 4.464 4.320 0.179 0.000 0.280 143 K C 0.703 177.992 176.600 1.148 0.000 1.028 143 K CA 0.675 57.273 56.287 0.519 0.000 1.045 143 K CB 0.471 33.188 32.500 0.362 0.000 0.902 143 K HN 0.700 nan 8.250 nan 0.000 0.478 147 I N 2.625 123.149 120.570 -0.077 0.000 2.545 147 I HA -0.301 3.976 4.170 0.179 0.000 0.266 147 I C 2.253 178.314 176.117 -0.092 0.000 1.139 147 I CA 2.347 63.598 61.300 -0.082 0.000 1.434 147 I CB -0.320 37.625 38.000 -0.092 0.000 1.115 147 I HN 0.694 nan 8.210 nan 0.000 0.459 148 K N 1.516 121.850 120.400 -0.109 0.000 2.028 148 K HA 0.096 4.523 4.320 0.179 0.000 0.211 148 K C 1.537 178.073 176.600 -0.107 0.000 1.034 148 K CA 1.210 57.432 56.287 -0.107 0.000 0.999 148 K CB -1.590 30.841 32.500 -0.115 0.000 1.060 148 K HN 0.375 nan 8.250 nan 0.000 0.451 149 G N 2.431 111.181 108.800 -0.082 0.000 2.295 149 G HA2 -0.321 3.746 3.960 0.179 0.000 0.287 149 G HA3 -0.321 3.746 3.960 0.179 0.000 0.287 149 G C -0.127 174.680 174.900 -0.155 0.000 1.055 149 G CA 0.903 45.929 45.100 -0.123 0.000 0.922 149 G HN 0.876 nan 8.290 nan 0.000 0.503 150 Q N -0.062 119.693 119.800 -0.075 0.000 2.327 150 Q HA 0.542 4.989 4.340 0.179 0.000 0.254 150 Q C 0.721 176.703 176.000 -0.031 0.000 0.952 150 Q CA -1.059 54.703 55.803 -0.069 0.000 0.884 150 Q CB 0.921 29.645 28.738 -0.023 0.000 1.224 150 Q HN 0.214 nan 8.270 nan 0.000 0.422 151 I N 3.590 124.139 120.570 -0.035 0.000 2.880 151 I HA -0.118 4.159 4.170 0.179 0.000 0.296 151 I C 0.544 176.708 176.117 0.079 0.000 1.220 151 I CA 1.059 62.394 61.300 0.058 0.000 1.435 151 I CB 1.184 39.239 38.000 0.092 0.000 1.339 151 I HN 1.006 nan 8.210 nan 0.000 0.583 158 F N -0.001 119.916 119.950 -0.055 0.000 2.331 158 F HA 0.534 5.168 4.527 0.178 0.000 0.293 158 F C 1.933 177.711 175.800 -0.037 0.000 1.277 158 F CA 1.457 59.423 58.000 -0.057 0.000 1.204 158 F CB 0.942 39.889 39.000 -0.089 0.000 1.374 158 F HN 0.278 nan 8.300 nan 0.000 0.520 159 S N -0.774 115.068 115.700 0.237 0.000 2.583 159 S HA 0.130 4.707 4.470 0.179 0.000 0.264 159 S C -0.433 174.214 174.600 0.078 0.000 1.008 159 S CA -0.391 57.875 58.200 0.110 0.000 1.435 159 S CB -0.618 62.620 63.200 0.065 0.000 1.236 159 S HN 0.400 nan 8.310 nan 0.000 0.669 160 L N 2.669 123.932 121.223 0.067 0.000 2.827 160 L HA 0.556 5.004 4.340 0.179 0.000 0.293 160 L C 0.880 177.762 176.870 0.020 0.000 1.156 160 L CA 0.035 54.882 54.840 0.011 0.000 1.145 160 L CB -1.324 40.696 42.059 -0.066 0.000 1.474 160 L HN 0.198 nan 8.230 nan 0.000 0.442 166 L N 2.651 123.872 121.223 -0.003 0.000 6.518 166 L HA -0.126 4.321 4.340 0.179 0.000 0.278 166 L C 1.190 178.036 176.870 -0.040 0.000 1.582 166 L CA 0.586 55.400 54.840 -0.044 0.000 0.678 166 L CB -1.145 40.890 42.059 -0.041 0.000 1.368 166 L HN 0.588 nan 8.230 nan 0.000 0.324 167 I N -0.795 119.765 120.570 -0.016 0.000 3.123 167 I HA -0.287 3.990 4.170 0.179 0.000 0.285 167 I C 1.917 178.074 176.117 0.068 0.000 1.297 167 I CA 1.341 62.701 61.300 0.100 0.000 1.404 167 I CB -0.046 38.012 38.000 0.097 0.000 1.089 167 I HN 0.535 nan 8.210 nan 0.000 0.522 168 S N -0.361 115.245 115.700 -0.156 0.000 3.037 168 S HA 0.262 4.840 4.470 0.179 0.000 0.173 168 S C 2.083 176.665 174.600 -0.030 0.000 0.681 168 S CA 0.228 58.277 58.200 -0.252 0.000 0.807 168 S CB -0.586 62.305 63.200 -0.515 0.000 0.789 168 S HN 0.291 nan 8.310 nan 0.000 0.637 169 A N 1.575 124.344 122.820 -0.084 0.000 2.322 169 A HA -0.130 4.297 4.320 0.179 0.000 0.218 169 A C 2.017 179.583 177.584 -0.030 0.000 1.201 169 A CA 1.625 53.650 52.037 -0.020 0.000 0.685 169 A CB -1.056 17.910 19.000 -0.056 0.000 0.785 169 A HN 0.684 nan 8.150 nan 0.000 0.500 176 P HA -0.181 nan 4.420 nan 0.000 0.221 176 P C 1.023 178.333 177.300 0.016 0.000 1.145 176 P CA 2.044 65.176 63.100 0.053 0.000 0.795 176 P CB -0.451 31.263 31.700 0.023 0.000 0.775 177 A N -0.149 122.674 122.820 0.005 0.000 1.873 177 A HA 0.008 4.435 4.320 0.179 0.000 0.215 177 A C 2.446 180.020 177.584 -0.018 0.000 1.186 177 A CA 2.094 54.123 52.037 -0.013 0.000 0.616 177 A CB -1.560 17.425 19.000 -0.025 0.000 0.823 177 A HN 0.312 nan 8.150 nan 0.000 0.442 178 G N -1.010 107.772 108.800 -0.029 0.000 2.651 178 G HA2 0.314 4.381 3.960 0.179 0.000 0.207 178 G HA3 0.314 4.381 3.960 0.179 0.000 0.207 178 G C 0.228 175.115 174.900 -0.022 0.000 1.131 178 G CA 0.842 45.923 45.100 -0.032 0.000 0.816 178 G HN 0.728 nan 8.290 nan 0.000 0.534 185 A N 0.094 122.939 122.820 0.043 0.000 2.577 185 A HA 0.585 5.012 4.320 0.179 0.000 0.297 185 A C -1.721 175.876 177.584 0.022 0.000 1.060 185 A CA -0.038 52.019 52.037 0.034 0.000 0.697 185 A CB 1.442 20.480 19.000 0.064 0.000 1.281 185 A HN 0.269 nan 8.150 nan 0.000 0.402 186 D N 2.894 123.247 120.400 -0.079 0.000 2.464 186 D HA 0.554 5.301 4.640 0.179 0.000 0.243 186 D C -0.113 176.152 176.300 -0.057 0.000 1.104 186 D CA -0.015 53.829 54.000 -0.261 0.000 0.883 186 D CB 0.238 40.757 40.800 -0.468 0.000 1.050 186 D HN 0.581 nan 8.370 nan 0.000 0.524 190 S N 0.138 115.607 115.700 -0.387 0.000 2.419 190 S HA -0.160 4.417 4.470 0.179 0.000 0.235 190 S C 1.282 175.712 174.600 -0.283 0.000 1.019 190 S CA 1.279 59.281 58.200 -0.331 0.000 0.982 190 S CB -0.331 62.664 63.200 -0.341 0.000 0.789 190 S HN 0.628 nan 8.310 nan 0.000 0.490 191 H N -1.090 117.915 119.070 -0.109 0.000 2.516 191 H HA 0.328 4.987 4.556 0.172 0.000 0.284 191 H C 2.017 177.267 175.328 -0.130 0.000 0.999 191 H CA 0.369 56.317 56.048 -0.167 0.000 1.303 191 H CB -0.700 28.914 29.762 -0.246 0.000 1.452 191 H HN 0.304 nan 8.280 nan 0.000 0.530 192 G N 1.773 110.574 108.800 0.002 0.000 3.122 192 G HA2 -0.063 4.004 3.960 0.179 0.000 0.201 192 G HA3 -0.063 4.004 3.960 0.179 0.000 0.201 192 G C 0.993 175.899 174.900 0.009 0.000 1.214 192 G CA 1.227 46.335 45.100 0.014 0.000 1.027 192 G HN 0.741 nan 8.290 nan 0.000 0.499 193 I N -5.038 115.533 120.570 0.002 0.000 4.864 193 I HA 0.364 4.641 4.170 0.179 0.000 0.337 193 I C 1.570 177.706 176.117 0.031 0.000 1.283 193 I CA -0.273 61.039 61.300 0.019 0.000 1.350 193 I CB 0.113 38.110 38.000 -0.004 0.000 1.412 193 I HN -0.015 nan 8.210 nan 0.000 0.487 198 N N -0.139 118.696 118.700 0.226 0.000 2.354 198 N HA -0.148 4.699 4.740 0.179 0.000 0.179 198 N C 1.634 177.329 175.510 0.309 0.000 1.021 198 N CA 1.730 54.928 53.050 0.246 0.000 0.887 198 N CB -0.489 38.177 38.487 0.298 0.000 0.974 198 N HN 0.761 nan 8.380 nan 0.000 0.437 199 Y N 1.130 121.527 120.300 0.161 0.000 2.089 199 Y HA -0.232 4.405 4.550 0.146 0.000 0.282 199 Y C 2.665 178.802 175.900 0.395 0.000 1.139 199 Y CA 2.683 60.893 58.100 0.184 0.000 1.123 199 Y CB -0.692 37.835 38.460 0.112 0.000 0.980 199 Y HN 0.205 nan 8.280 nan 0.000 0.493 200 T N -2.135 112.532 114.554 0.188 0.000 2.867 200 T HA -0.124 4.333 4.350 0.179 0.000 0.268 200 T C 0.339 175.010 174.700 -0.049 0.000 1.057 200 T CA 1.147 63.238 62.100 -0.014 0.000 1.136 200 T CB -0.199 68.715 68.868 0.077 0.000 0.874 200 T HN 0.352 nan 8.240 nan 0.000 0.466 201 D N 0.060 120.502 120.400 0.071 0.000 2.476 201 D HA 0.610 5.357 4.640 0.179 0.000 0.251 201 D C 0.947 177.300 176.300 0.088 0.000 1.291 201 D CA -0.165 53.861 54.000 0.043 0.000 0.939 201 D CB 1.487 42.329 40.800 0.069 0.000 1.221 201 D HN 0.109 nan 8.370 nan 0.000 0.567 205 K N 5.320 125.738 120.400 0.031 0.000 2.308 205 K HA 0.319 4.746 4.320 0.179 0.000 0.197 205 K C 0.279 176.905 176.600 0.044 0.000 1.049 205 K CA 0.830 57.076 56.287 -0.068 0.000 0.991 205 K CB 0.382 32.773 32.500 -0.182 0.000 0.836 205 K HN 0.503 nan 8.250 nan 0.000 0.500 206 M N -1.898 117.749 119.600 0.080 0.000 2.716 206 M HA 0.486 5.073 4.480 0.179 0.000 0.278 206 M C -1.186 175.145 176.300 0.051 0.000 1.281 206 M CA -0.885 54.468 55.300 0.087 0.000 0.814 206 M CB 2.718 35.377 32.600 0.098 0.000 1.719 206 M HN 0.045 nan 8.290 nan 0.000 0.457 207 G N 2.372 111.189 108.800 0.029 0.000 2.954 207 G HA2 0.621 4.689 3.960 0.179 0.000 0.290 207 G HA3 0.621 4.689 3.960 0.179 0.000 0.290 207 G C -1.566 173.305 174.900 -0.047 0.000 1.574 207 G CA -0.360 44.730 45.100 -0.016 0.000 1.088 207 G HN 0.605 nan 8.290 nan 0.000 0.557 208 I N 0.407 120.922 120.570 -0.091 0.000 2.433 208 I HA 0.650 4.927 4.170 0.179 0.000 0.292 208 I C -0.384 175.526 176.117 -0.345 0.000 1.001 208 I CA -1.152 60.023 61.300 -0.209 0.000 1.119 208 I CB 2.116 39.992 38.000 -0.208 0.000 1.289 208 I HN 0.122 nan 8.210 nan 0.000 0.438 209 I N 5.068 125.390 120.570 -0.413 0.000 2.646 209 I HA 0.427 4.704 4.170 0.179 0.000 0.299 209 I C -1.227 174.552 176.117 -0.563 0.000 1.036 209 I CA -0.638 60.432 61.300 -0.383 0.000 1.074 209 I CB 2.620 40.503 38.000 -0.195 0.000 1.258 209 I HN 0.541 nan 8.210 nan 0.000 0.430 210 F N 3.888 123.795 119.950 -0.071 0.000 2.366 210 F HA 0.465 5.099 4.527 0.179 0.000 0.357 210 F C 0.655 176.368 175.800 -0.145 0.000 1.107 210 F CA -0.234 57.697 58.000 -0.115 0.000 1.208 210 F CB 1.283 40.157 39.000 -0.210 0.000 1.464 210 F HN 0.534 nan 8.300 nan 0.000 0.501 211 G N 0.046 108.862 108.800 0.027 0.000 3.324 211 G HA2 0.098 4.166 3.960 0.179 0.000 0.188 211 G HA3 0.098 4.166 3.960 0.179 0.000 0.188 211 G C 0.694 175.595 174.900 0.003 0.000 1.384 211 G CA -0.154 44.944 45.100 -0.002 0.000 0.841 211 G HN 0.197 nan 8.290 nan 0.000 0.758 212 S N -0.117 115.579 115.700 -0.006 0.000 2.470 212 S HA 0.313 4.891 4.470 0.179 0.000 0.225 212 S C 0.850 175.453 174.600 0.006 0.000 1.006 212 S CA 0.685 58.883 58.200 -0.003 0.000 0.934 212 S CB 0.309 63.498 63.200 -0.018 0.000 0.778 212 S HN 0.864 nan 8.310 nan 0.000 0.517 213 G N 1.437 110.237 108.800 0.001 0.000 2.666 213 G HA2 0.551 4.618 3.960 0.179 0.000 0.303 213 G HA3 0.551 4.618 3.960 0.179 0.000 0.303 213 G C -0.865 174.029 174.900 -0.009 0.000 1.412 213 G CA -0.565 44.538 45.100 0.005 0.000 0.979 213 G HN 0.215 nan 8.290 nan 0.000 0.507 214 V N 1.201 121.121 119.914 0.010 0.000 2.716 214 V HA 0.924 5.152 4.120 0.179 0.000 0.304 214 V C -0.461 175.625 176.094 -0.014 0.000 1.053 214 V CA -0.757 61.529 62.300 -0.023 0.000 0.984 214 V CB 1.818 33.672 31.823 0.052 0.000 1.021 214 V HN 0.786 nan 8.190 nan 0.000 0.467 215 N N 1.602 120.235 118.700 -0.113 0.000 3.355 215 N HA 0.825 5.672 4.740 0.179 0.000 0.238 215 N C -1.302 174.125 175.510 -0.139 0.000 1.466 215 N CA 0.267 53.270 53.050 -0.079 0.000 0.882 215 N CB 1.814 40.251 38.487 -0.083 0.000 1.406 215 N HN 1.378 nan 8.380 nan 0.000 0.500 216 A N -0.201 122.571 122.820 -0.080 0.000 2.581 216 A HA 0.958 5.385 4.320 0.179 0.000 0.290 216 A C -1.823 175.772 177.584 0.018 0.000 1.119 216 A CA 0.010 52.008 52.037 -0.064 0.000 0.670 216 A CB 1.101 20.068 19.000 -0.054 0.000 1.280 216 A HN 1.224 nan 8.150 nan 0.000 0.425 217 A N -0.008 122.855 122.820 0.072 0.000 2.491 217 A HA 0.694 5.121 4.320 0.179 0.000 0.293 217 A C -1.318 176.387 177.584 0.202 0.000 1.047 217 A CA -0.320 51.821 52.037 0.173 0.000 0.735 217 A CB 0.689 19.782 19.000 0.155 0.000 1.281 217 A HN 2.184 nan 8.150 nan 0.000 0.398 218 Y N -1.164 119.122 120.300 -0.024 0.000 2.499 218 Y HA 0.763 5.416 4.550 0.171 0.000 0.347 218 Y C -0.940 174.989 175.900 0.049 0.000 0.987 218 Y CA -2.713 55.406 58.100 0.031 0.000 1.044 218 Y CB 0.786 39.333 38.460 0.146 0.000 1.245 218 Y HN 0.610 nan 8.280 nan 0.000 0.461 219 W N 3.736 124.969 121.300 -0.111 0.000 2.605 219 W HA 0.415 5.124 4.660 0.081 0.000 0.327 219 W C 0.440 176.785 176.519 -0.290 0.000 1.332 219 W CA -0.193 57.034 57.345 -0.196 0.000 1.403 219 W CB 0.615 30.053 29.460 -0.036 0.000 1.452 219 W HN 0.774 nan 8.180 nan 0.000 0.503 220 C N 3.288 122.502 119.300 -0.142 0.000 2.511 220 C HA 0.205 4.772 4.460 0.179 0.000 0.308 220 C C 0.346 175.354 174.990 0.030 0.000 2.522 220 C CA 0.070 59.027 59.018 -0.101 0.000 1.834 220 C CB 0.474 28.113 27.740 -0.168 0.000 1.945 220 C HN 0.611 nan 8.230 nan 0.000 0.472 221 D N -0.101 120.302 120.400 0.005 0.000 2.469 221 D HA 0.193 4.940 4.640 0.179 0.000 0.251 221 D C 0.419 176.713 176.300 -0.009 0.000 1.173 221 D CA -0.105 53.890 54.000 -0.008 0.000 0.882 221 D CB 1.130 41.930 40.800 -0.001 0.000 1.129 221 D HN 0.407 nan 8.370 nan 0.000 0.549 222 S N 1.969 117.663 115.700 -0.009 0.000 2.477 222 S HA -0.256 4.322 4.470 0.179 0.000 0.282 222 S C 1.535 176.137 174.600 0.002 0.000 1.017 222 S CA 2.071 60.271 58.200 0.001 0.000 0.992 222 S CB -0.449 62.757 63.200 0.010 0.000 0.724 222 S HN 0.793 nan 8.310 nan 0.000 0.507 226 A N 1.012 123.833 122.820 0.001 0.000 2.568 226 A HA 0.178 4.605 4.320 0.179 0.000 0.287 226 A C 0.584 178.178 177.584 0.018 0.000 0.967 226 A CA -0.169 51.874 52.037 0.010 0.000 1.004 226 A CB -0.352 18.654 19.000 0.009 0.000 1.233 226 A HN 0.807 nan 8.150 nan 0.000 0.513 227 D N 0.193 120.605 120.400 0.020 0.000 2.360 227 D HA 0.244 4.992 4.640 0.179 0.000 0.210 227 D C 0.941 177.276 176.300 0.059 0.000 1.047 227 D CA 0.823 54.850 54.000 0.046 0.000 0.854 227 D CB 0.214 41.030 40.800 0.027 0.000 0.936 227 D HN 0.273 nan 8.370 nan 0.000 0.514 228 A N 0.278 123.121 122.820 0.038 0.000 2.981 228 A HA 0.562 4.989 4.320 0.179 0.000 0.280 228 A C 0.724 178.326 177.584 0.030 0.000 1.743 228 A CA 0.340 52.398 52.037 0.035 0.000 1.430 228 A CB -0.746 18.268 19.000 0.023 0.000 1.085 228 A HN 0.375 nan 8.150 nan 0.000 0.597 229 A N 1.790 124.632 122.820 0.037 0.000 2.502 229 A HA 0.484 4.911 4.320 0.179 0.000 0.253 229 A C -0.764 176.837 177.584 0.029 0.000 0.938 229 A CA -0.017 52.038 52.037 0.028 0.000 1.086 229 A CB 0.273 19.288 19.000 0.027 0.000 1.176 229 A HN 0.560 nan 8.150 nan 0.000 0.499 230 D N -0.863 119.559 120.400 0.038 0.000 2.688 230 D HA 0.670 5.417 4.640 0.179 0.000 0.210 230 D C -0.045 176.280 176.300 0.043 0.000 1.333 230 D CA 0.462 54.483 54.000 0.035 0.000 0.920 230 D CB 1.067 41.893 40.800 0.043 0.000 1.554 230 D HN 0.538 nan 8.370 nan 0.000 0.579 231 A N 0.852 123.688 122.820 0.026 0.000 4.087 231 A HA 0.971 5.399 4.320 0.179 0.000 0.137 231 A C 1.023 178.614 177.584 0.011 0.000 1.114 231 A CA 0.368 52.421 52.037 0.027 0.000 2.001 231 A CB 0.154 19.171 19.000 0.028 0.000 2.638 231 A HN 1.477 nan 8.150 nan 0.000 1.123 236 G N -1.768 107.027 108.800 -0.008 0.000 2.220 236 G HA2 0.220 4.287 3.960 0.179 0.000 0.269 236 G HA3 0.220 4.287 3.960 0.179 0.000 0.269 236 G C 0.489 175.384 174.900 -0.009 0.000 0.977 236 G CA 1.328 46.425 45.100 -0.005 0.000 0.634 236 G HN 2.504 nan 8.290 nan 0.000 0.539 237 A N -1.840 120.969 122.820 -0.018 0.000 0.997 237 A HA 0.718 5.146 4.320 0.179 0.000 0.195 237 A C 0.589 178.149 177.584 -0.041 0.000 0.983 237 A CA 1.248 53.272 52.037 -0.023 0.000 0.682 237 A CB -0.251 18.740 19.000 -0.015 0.000 0.541 237 A HN 2.669 nan 8.150 nan 0.000 0.351 243 C N 7.516 126.721 119.300 -0.158 0.000 2.518 243 C HA 0.176 4.743 4.460 0.179 0.000 0.456 243 C C 2.061 177.095 174.990 0.074 0.000 1.016 243 C CA -0.517 58.585 59.018 0.141 0.000 1.210 243 C CB -2.234 25.699 27.740 0.322 0.000 1.542 243 C HN 1.121 nan 8.230 nan 0.000 0.545 247 D N 1.448 121.961 120.400 0.189 0.000 2.178 247 D HA -0.148 4.599 4.640 0.179 0.000 0.201 247 D C 1.198 177.636 176.300 0.229 0.000 0.980 247 D CA 1.657 55.784 54.000 0.212 0.000 0.842 247 D CB 0.091 40.958 40.800 0.112 0.000 0.948 247 D HN 0.386 nan 8.370 nan 0.000 0.472 248 S N -0.089 115.703 115.700 0.153 0.000 2.575 248 S HA 0.062 4.639 4.470 0.179 0.000 0.215 248 S C 0.516 175.120 174.600 0.007 0.000 0.966 248 S CA -0.687 57.553 58.200 0.066 0.000 0.911 248 S CB -0.714 62.495 63.200 0.015 0.000 0.780 248 S HN 0.354 nan 8.310 nan 0.000 0.514 249 F N 4.609 124.543 119.950 -0.028 0.000 2.590 249 F HA 0.200 4.834 4.527 0.178 0.000 0.389 249 F C 0.980 176.728 175.800 -0.087 0.000 1.049 249 F CA -0.302 57.623 58.000 -0.125 0.000 1.199 249 F CB 0.135 38.922 39.000 -0.356 0.000 1.058 249 F HN 0.245 nan 8.300 nan 0.000 0.556 250 R N 4.438 123.512 120.500 -2.377 0.000 3.152 250 R HA -0.233 4.214 4.340 0.179 0.000 0.252 250 R C -0.742 174.972 176.300 -0.976 0.000 0.930 250 R CA 1.331 56.220 56.100 -2.018 0.000 0.642 250 R CB -1.287 27.298 30.300 -2.857 0.000 1.205 250 R HN 0.975 nan 8.270 nan 0.000 0.452 251 K N -0.061 119.816 120.400 -0.872 0.000 2.373 251 K HA 0.227 4.654 4.320 0.179 0.000 0.200 251 K C 1.625 177.658 176.600 -0.945 0.000 1.054 251 K CA 0.554 56.052 56.287 -1.315 0.000 1.065 251 K CB 0.694 32.676 32.500 -0.863 0.000 0.886 251 K HN 0.397 nan 8.250 nan 0.000 0.546 252 A N 0.797 123.305 122.820 -0.520 0.000 2.216 252 A HA -0.018 4.409 4.320 0.179 0.000 0.214 252 A C 0.537 178.055 177.584 -0.110 0.000 1.160 252 A CA 0.610 52.497 52.037 -0.250 0.000 0.725 252 A CB -0.990 17.888 19.000 -0.202 0.000 0.784 252 A HN 0.463 nan 8.150 nan 0.000 0.472 253 F N -2.930 116.968 119.950 -0.087 0.000 3.021 253 F HA -0.191 4.444 4.527 0.179 0.000 0.294 253 F C -1.471 174.327 175.800 -0.003 0.000 0.761 253 F CA 0.684 58.669 58.000 -0.026 0.000 1.102 253 F CB -1.461 37.550 39.000 0.017 0.000 1.380 253 F HN 0.293 nan 8.300 nan 0.000 0.387 254 P HA 0.128 nan 4.420 nan 0.000 0.254 254 P C 0.563 177.910 177.300 0.078 0.000 1.631 254 P CA 1.437 64.578 63.100 0.067 0.000 0.861 254 P CB 0.972 32.680 31.700 0.013 0.000 1.663 255 S N -1.823 113.965 115.700 0.148 0.000 1.773 255 S HA 0.014 4.591 4.470 0.179 0.000 0.203 255 S C -0.104 174.681 174.600 0.309 0.000 0.762 255 S CA -0.237 58.086 58.200 0.204 0.000 1.503 255 S CB -0.810 62.530 63.200 0.234 0.000 0.926 255 S HN 0.019 nan 8.310 nan 0.000 0.380 256 L N 4.211 125.703 121.223 0.448 0.000 2.453 256 L HA 0.440 4.887 4.340 0.179 0.000 0.272 256 L C -1.887 175.147 176.870 0.272 0.000 1.182 256 L CA -1.225 53.877 54.840 0.437 0.000 0.858 256 L CB 0.666 43.113 42.059 0.648 0.000 1.120 256 L HN 0.145 nan 8.230 nan 0.000 0.474 257 P HA -0.100 nan 4.420 nan 0.000 0.258 257 P C -0.077 177.317 177.300 0.156 0.000 1.319 257 P CA -0.131 63.057 63.100 0.147 0.000 0.785 257 P CB -0.143 31.632 31.700 0.124 0.000 1.252 258 Q N 0.707 120.613 119.800 0.178 0.000 3.970 258 Q HA -0.181 4.266 4.340 0.179 0.000 0.367 258 Q C 0.864 176.945 176.000 0.135 0.000 1.189 258 Q CA 0.142 56.041 55.803 0.160 0.000 1.212 258 Q CB -0.430 28.391 28.738 0.138 0.000 1.037 258 Q HN 0.308 nan 8.270 nan 0.000 0.474 265 L N 1.391 122.635 121.223 0.035 0.000 2.285 265 L HA -0.332 4.115 4.340 0.179 0.000 0.224 265 L C 2.220 179.111 176.870 0.034 0.000 1.096 265 L CA 1.777 56.643 54.840 0.043 0.000 0.820 265 L CB -1.409 40.694 42.059 0.074 0.000 0.899 265 L HN 0.324 nan 8.230 nan 0.000 0.448 275 T N -0.188 114.494 114.554 0.212 0.000 2.516 275 T HA -0.266 4.191 4.350 0.179 0.000 0.261 275 T C 1.368 176.327 174.700 0.431 0.000 1.130 275 T CA 1.858 64.173 62.100 0.360 0.000 1.193 275 T CB -0.235 68.809 68.868 0.294 0.000 0.864 275 T HN 0.406 nan 8.240 nan 0.000 0.410 276 F N 2.322 122.520 119.950 0.413 0.000 2.236 276 F HA -0.038 4.596 4.527 0.177 0.000 0.302 276 F C 2.247 178.096 175.800 0.082 0.000 1.073 276 F CA 2.007 60.137 58.000 0.215 0.000 1.336 276 F CB -0.300 38.810 39.000 0.183 0.000 1.040 276 F HN 0.553 nan 8.300 nan 0.000 0.507 277 E N -0.799 119.485 120.200 0.141 0.000 2.140 277 E HA -0.079 4.378 4.350 0.179 0.000 0.191 277 E C 1.930 178.521 176.600 -0.017 0.000 0.973 277 E CA 0.429 56.822 56.400 -0.012 0.000 0.829 277 E CB -0.267 29.457 29.700 0.040 0.000 0.781 277 E HN 0.276 nan 8.360 nan 0.000 0.466 278 K N 0.635 121.071 120.400 0.060 0.000 2.360 278 K HA -0.076 4.351 4.320 0.179 0.000 0.201 278 K C 0.737 177.361 176.600 0.039 0.000 1.046 278 K CA 0.902 57.233 56.287 0.072 0.000 0.940 278 K CB 0.012 32.587 32.500 0.125 0.000 0.748 278 K HN -0.006 nan 8.250 nan 0.000 0.465 279 N N -1.412 117.255 118.700 -0.056 0.000 2.171 279 N HA -0.009 4.838 4.740 0.179 0.000 0.212 279 N C 0.317 175.534 175.510 -0.488 0.000 1.184 279 N CA 0.067 53.001 53.050 -0.194 0.000 0.888 279 N CB 1.314 39.697 38.487 -0.174 0.000 1.038 279 N HN 0.036 nan 8.380 nan 0.000 0.517 283 K N -0.429 119.995 120.400 0.039 0.000 2.305 283 K HA 0.018 4.445 4.320 0.179 0.000 0.199 283 K C 0.731 177.356 176.600 0.041 0.000 1.047 283 K CA 1.072 57.376 56.287 0.029 0.000 0.976 283 K CB -0.113 32.391 32.500 0.006 0.000 0.765 283 K HN 0.474 nan 8.250 nan 0.000 0.474 287 Q N 1.131 120.939 119.800 0.014 0.000 2.167 287 Q HA -0.058 4.389 4.340 0.179 0.000 0.202 287 Q C 2.499 178.505 176.000 0.010 0.000 0.970 287 Q CA 2.133 57.919 55.803 -0.028 0.000 0.855 287 Q CB -0.521 28.215 28.738 -0.004 0.000 0.911 287 Q HN 0.484 nan 8.270 nan 0.000 0.438 288 S N -0.616 115.114 115.700 0.049 0.000 2.423 288 S HA -0.083 4.494 4.470 0.179 0.000 0.231 288 S C 1.866 176.493 174.600 0.046 0.000 1.014 288 S CA 0.670 58.925 58.200 0.090 0.000 0.965 288 S CB -0.375 62.877 63.200 0.087 0.000 0.785 288 S HN 0.544 nan 8.310 nan 0.000 0.495 289 L N 1.044 122.270 121.223 0.006 0.000 2.012 289 L HA -0.017 4.431 4.340 0.179 0.000 0.210 289 L C 2.951 179.867 176.870 0.077 0.000 1.073 289 L CA 1.663 56.510 54.840 0.012 0.000 0.748 289 L CB -0.416 41.673 42.059 0.050 0.000 0.891 289 L HN 0.376 nan 8.230 nan 0.000 0.431 290 R N -0.538 119.985 120.500 0.038 0.000 2.323 290 R HA -0.098 4.349 4.340 0.179 0.000 0.198 290 R C 0.701 177.031 176.300 0.051 0.000 0.988 290 R CA 0.515 56.599 56.100 -0.028 0.000 1.041 290 R CB 0.079 30.219 30.300 -0.267 0.000 0.926 290 R HN 0.409 nan 8.270 nan 0.000 0.476 291 D N -1.072 119.429 120.400 0.168 0.000 2.454 291 D HA -0.026 4.721 4.640 0.179 0.000 0.214 291 D C 1.674 178.259 176.300 0.475 0.000 1.088 291 D CA 0.556 54.715 54.000 0.265 0.000 0.855 291 D CB 0.843 41.860 40.800 0.362 0.000 1.025 291 D HN 0.105 nan 8.370 nan 0.000 0.502 292 V N -0.690 119.452 119.914 0.381 0.000 2.492 292 V HA 0.002 4.229 4.120 0.179 0.000 0.241 292 V C 2.425 178.503 176.094 -0.026 0.000 1.041 292 V CA 0.289 62.686 62.300 0.161 0.000 1.057 292 V CB -0.609 31.008 31.823 -0.343 0.000 0.711 292 V HN -0.031 nan 8.190 nan 0.000 0.468 293 L N -0.618 120.623 121.223 0.029 0.000 2.042 293 L HA -0.123 4.325 4.340 0.179 0.000 0.210 293 L C 2.523 179.458 176.870 0.109 0.000 1.076 293 L CA 2.195 57.063 54.840 0.046 0.000 0.749 293 L CB -0.813 41.401 42.059 0.259 0.000 0.893 293 L HN 0.232 nan 8.230 nan 0.000 0.432 313 A N 4.616 127.383 122.820 -0.089 0.000 2.544 313 A HA 0.192 4.620 4.320 0.179 0.000 0.286 313 A C 1.034 178.562 177.584 -0.093 0.000 1.274 313 A CA 0.705 52.694 52.037 -0.081 0.000 0.943 313 A CB -1.053 17.918 19.000 -0.048 0.000 1.032 313 A HN 1.165 nan 8.150 nan 0.000 0.560 314 N N 0.746 119.366 118.700 -0.133 0.000 2.816 314 N HA -0.170 4.677 4.740 0.179 0.000 0.247 314 N C 0.710 176.141 175.510 -0.131 0.000 1.100 314 N CA 0.752 53.726 53.050 -0.127 0.000 0.687 314 N CB -1.012 37.432 38.487 -0.071 0.000 1.003 314 N HN 0.849 nan 8.380 nan 0.000 0.554 315 V N 0.063 119.863 119.914 -0.190 0.000 2.515 315 V HA -0.073 4.154 4.120 0.179 0.000 0.250 315 V C 1.093 177.090 176.094 -0.162 0.000 1.058 315 V CA 2.320 64.519 62.300 -0.169 0.000 1.064 315 V CB 0.028 31.721 31.823 -0.217 0.000 0.675 315 V HN 0.464 nan 8.190 nan 0.000 0.461 316 E N 0.911 120.946 120.200 -0.275 0.000 2.263 316 E HA 0.311 4.768 4.350 0.179 0.000 0.264 316 E C -0.213 176.386 176.600 -0.002 0.000 0.923 316 E CA -0.543 55.701 56.400 -0.259 0.000 0.802 316 E CB 1.460 30.479 29.700 -1.136 0.000 1.228 316 E HN 0.677 nan 8.360 nan 0.000 0.417 317 N N 0.958 119.913 118.700 0.425 0.000 2.752 317 N HA 0.075 4.922 4.740 0.179 0.000 0.316 317 N C 0.608 176.285 175.510 0.277 0.000 1.343 317 N CA -0.488 52.720 53.050 0.262 0.000 0.875 317 N CB 1.225 39.787 38.487 0.126 0.000 1.120 317 N HN 0.355 nan 8.380 nan 0.000 0.562 318 S N -0.467 115.312 115.700 0.132 0.000 2.406 318 S HA -0.118 4.459 4.470 0.179 0.000 0.224 318 S C 2.088 176.728 174.600 0.067 0.000 1.030 318 S CA 1.259 59.522 58.200 0.104 0.000 0.958 318 S CB -0.837 62.400 63.200 0.063 0.000 0.811 318 S HN 0.668 nan 8.310 nan 0.000 0.489 319 S N 0.324 116.005 115.700 -0.031 0.000 2.374 319 S HA -0.192 4.386 4.470 0.179 0.000 0.227 319 S C 1.546 176.095 174.600 -0.085 0.000 1.037 319 S CA 1.340 59.467 58.200 -0.121 0.000 1.024 319 S CB -1.145 61.912 63.200 -0.240 0.000 0.861 319 S HN 0.656 nan 8.310 nan 0.000 0.456 320 Y N 3.105 123.384 120.300 -0.035 0.000 1.930 320 Y HA -0.148 4.509 4.550 0.179 0.000 0.241 320 Y C -0.120 175.777 175.900 -0.005 0.000 1.104 320 Y CA 2.398 60.482 58.100 -0.027 0.000 1.060 320 Y CB -1.733 36.706 38.460 -0.034 0.000 0.932 320 Y HN 0.291 nan 8.280 nan 0.000 0.496 321 P HA -0.235 nan 4.420 nan 0.000 0.219 321 P C 0.579 177.926 177.300 0.078 0.000 1.144 321 P CA 2.345 65.532 63.100 0.145 0.000 0.806 321 P CB -0.282 31.498 31.700 0.133 0.000 0.771 322 A N -1.368 121.453 122.820 0.002 0.000 2.275 322 A HA 0.103 4.530 4.320 0.179 0.000 0.212 322 A C 1.948 179.447 177.584 -0.142 0.000 1.201 322 A CA 0.499 52.415 52.037 -0.201 0.000 0.843 322 A CB -0.444 18.302 19.000 -0.422 0.000 0.873 322 A HN 0.108 nan 8.150 nan 0.000 0.492 323 K N -1.169 119.212 120.400 -0.031 0.000 2.412 323 K HA 0.425 4.852 4.320 0.179 0.000 0.202 323 K C 1.104 177.722 176.600 0.030 0.000 1.102 323 K CA 0.021 56.300 56.287 -0.012 0.000 1.027 323 K CB 0.285 32.774 32.500 -0.018 0.000 0.931 323 K HN 0.401 nan 8.250 nan 0.000 0.557 324 I N 0.937 121.540 120.570 0.055 0.000 2.480 324 I HA -0.183 4.095 4.170 0.179 0.000 0.251 324 I C 2.215 178.362 176.117 0.050 0.000 1.124 324 I CA 1.136 62.474 61.300 0.064 0.000 1.444 324 I CB 0.276 38.333 38.000 0.096 0.000 1.098 324 I HN 0.216 nan 8.210 nan 0.000 0.428 325 Q N 0.324 120.167 119.800 0.072 0.000 2.062 325 Q HA -0.120 4.328 4.340 0.179 0.000 0.196 325 Q C 1.974 178.056 176.000 0.137 0.000 0.967 325 Q CA 0.852 56.751 55.803 0.159 0.000 0.832 325 Q CB 0.165 28.995 28.738 0.154 0.000 0.899 325 Q HN 0.276 nan 8.270 nan 0.000 0.442 326 K N 0.923 121.351 120.400 0.047 0.000 2.362 326 K HA -0.015 4.412 4.320 0.179 0.000 0.200 326 K C 0.769 177.413 176.600 0.073 0.000 1.046 326 K CA 0.117 56.430 56.287 0.044 0.000 0.952 326 K CB -0.442 32.051 32.500 -0.010 0.000 0.753 326 K HN 0.286 nan 8.250 nan 0.000 0.466 327 L N 3.244 124.510 121.223 0.072 0.000 3.153 327 L HA -0.151 4.296 4.340 0.179 0.000 0.307 327 L C -1.369 175.580 176.870 0.132 0.000 0.932 327 L CA -0.528 54.360 54.840 0.080 0.000 1.069 327 L CB -0.084 42.012 42.059 0.061 0.000 1.621 327 L HN 0.021 nan 8.230 nan 0.000 0.419 328 P HA -0.227 nan 4.420 nan 0.000 0.208 328 P C 1.289 178.707 177.300 0.197 0.000 1.189 328 P CA 1.856 65.034 63.100 0.130 0.000 0.931 328 P CB -0.020 31.738 31.700 0.097 0.000 0.783 329 H N -2.219 116.900 119.070 0.081 0.000 2.355 329 H HA -0.221 4.442 4.556 0.178 0.000 0.293 329 H C 1.494 176.953 175.328 0.219 0.000 1.060 329 H CA 2.357 58.476 56.048 0.118 0.000 1.167 329 H CB -0.560 29.259 29.762 0.095 0.000 1.376 329 H HN 0.253 nan 8.280 nan 0.000 0.549 330 F N -1.952 118.323 119.950 0.542 0.000 1.660 330 F HA -0.136 4.498 4.527 0.178 0.000 0.394 330 F C 0.565 176.848 175.800 0.805 0.000 1.200 330 F CA 0.653 58.664 58.000 0.019 0.000 1.369 330 F CB -0.862 37.817 39.000 -0.534 0.000 2.103 330 F HN 0.223 nan 8.300 nan 0.000 0.154 331 D N 3.750 127.989 120.400 6.399 0.000 2.393 331 D HA 0.069 4.816 4.640 0.179 0.000 0.220 331 D C 0.337 176.499 176.300 -0.231 0.000 0.974 331 D CA 1.959 56.357 54.000 0.663 0.000 0.931 331 D CB -0.232 41.066 40.800 0.830 0.000 0.889 331 D HN 0.464 nan 8.370 nan 0.000 0.512 332 L N -1.204 119.730 121.223 -0.481 0.000 3.571 332 L HA -0.266 4.182 4.340 0.179 0.000 0.630 332 L C 0.659 177.307 176.870 -0.371 0.000 1.265 332 L CA -0.221 54.386 54.840 -0.388 0.000 0.998 332 L CB -1.236 40.662 42.059 -0.269 0.000 1.574 332 L HN 0.015 nan 8.230 nan 0.000 0.867 338 L N -0.549 120.733 121.223 0.098 0.000 2.125 338 L HA -0.370 4.077 4.340 0.179 0.000 0.234 338 L C 2.100 179.072 176.870 0.171 0.000 1.110 338 L CA 1.663 56.590 54.840 0.145 0.000 0.832 338 L CB -0.292 41.882 42.059 0.191 0.000 0.922 338 L HN 0.068 nan 8.230 nan 0.000 0.449 342 D N -0.482 119.951 120.400 0.055 0.000 1.698 342 D HA -0.062 4.685 4.640 0.179 0.000 0.570 342 D C 1.632 177.963 176.300 0.051 0.000 0.983 342 D CA 0.145 54.180 54.000 0.059 0.000 1.141 342 D CB 0.073 40.908 40.800 0.057 0.000 1.773 342 D HN 0.513 nan 8.370 nan 0.000 0.504 343 Q N 0.455 120.290 119.800 0.058 0.000 1.988 343 Q HA 0.275 4.722 4.340 0.179 0.000 0.202 343 Q C 0.812 176.857 176.000 0.075 0.000 0.760 343 Q CA 0.406 56.272 55.803 0.105 0.000 0.940 343 Q CB 1.530 30.393 28.738 0.208 0.000 1.214 343 Q HN 0.112 nan 8.270 nan 0.000 0.432 344 G N 3.564 112.402 108.800 0.063 0.000 2.121 344 G HA2 -0.208 3.859 3.960 0.179 0.000 0.237 344 G HA3 -0.208 3.859 3.960 0.179 0.000 0.237 344 G C 0.027 174.916 174.900 -0.018 0.000 0.628 344 G CA 0.532 45.654 45.100 0.036 0.000 1.062 344 G HN 0.345 nan 8.290 nan 0.000 0.350 345 I N 0.300 120.845 120.570 -0.041 0.000 2.982 345 I HA 0.794 5.071 4.170 0.179 0.000 0.312 345 I C 0.505 176.473 176.117 -0.249 0.000 1.041 345 I CA -0.921 60.230 61.300 -0.249 0.000 1.053 345 I CB 2.132 39.785 38.000 -0.579 0.000 1.248 345 I HN 0.588 nan 8.210 nan 0.000 0.471 355 V N 0.754 120.586 119.914 -0.138 0.000 2.346 355 V HA -0.125 4.102 4.120 0.179 0.000 0.244 355 V C 2.520 178.529 176.094 -0.143 0.000 1.037 355 V CA 1.939 64.161 62.300 -0.131 0.000 1.029 355 V CB -0.795 30.948 31.823 -0.133 0.000 0.663 355 V HN 0.527 nan 8.190 nan 0.000 0.454 356 R N 1.104 121.489 120.500 -0.193 0.000 2.200 356 R HA -0.167 4.280 4.340 0.179 0.000 0.234 356 R C 2.105 178.067 176.300 -0.564 0.000 1.127 356 R CA 1.722 57.648 56.100 -0.291 0.000 0.989 356 R CB -0.604 29.496 30.300 -0.333 0.000 0.869 356 R HN 0.490 nan 8.270 nan 0.000 0.459 360 F N -0.220 119.635 119.950 -0.157 0.000 2.085 360 F HA -0.035 4.600 4.527 0.180 0.000 0.284 360 F C 2.204 177.846 175.800 -0.264 0.000 1.127 360 F CA 0.442 58.350 58.000 -0.153 0.000 1.164 360 F CB -0.923 38.014 39.000 -0.105 0.000 1.035 360 F HN -0.169 nan 8.300 nan 0.000 0.481 361 L N 0.636 121.874 121.223 0.024 0.000 2.034 361 L HA -0.277 4.170 4.340 0.179 0.000 0.217 361 L C 2.495 179.079 176.870 -0.478 0.000 1.077 361 L CA 1.519 56.228 54.840 -0.219 0.000 0.769 361 L CB -1.629 40.310 42.059 -0.201 0.000 0.890 361 L HN 0.198 nan 8.230 nan 0.000 0.435 362 I N -1.051 119.121 120.570 -0.663 0.000 2.381 362 I HA -0.376 3.901 4.170 0.179 0.000 0.255 362 I C 2.312 178.310 176.117 -0.198 0.000 1.140 362 I CA 1.167 62.082 61.300 -0.642 0.000 1.404 362 I CB -0.148 37.555 38.000 -0.495 0.000 1.075 362 I HN 0.295 nan 8.210 nan 0.000 0.433 363 A N -0.045 122.580 122.820 -0.326 0.000 1.884 363 A HA 0.138 4.565 4.320 0.179 0.000 0.212 363 A C 2.493 179.297 177.584 -1.301 0.000 1.265 363 A CA 0.869 52.437 52.037 -0.782 0.000 0.626 363 A CB -0.953 17.662 19.000 -0.642 0.000 0.943 363 A HN 0.328 nan 8.150 nan 0.000 0.466 364 A N -0.233 122.077 122.820 -0.852 0.000 1.892 364 A HA -0.169 4.258 4.320 0.179 0.000 0.218 364 A C 2.203 179.534 177.584 -0.422 0.000 1.188 364 A CA 2.235 53.852 52.037 -0.701 0.000 0.631 364 A CB -1.048 17.707 19.000 -0.409 0.000 0.822 364 A HN 1.111 nan 8.150 nan 0.000 0.447 365 Y N -0.253 119.807 120.300 -0.400 0.000 2.153 365 Y HA 0.182 4.839 4.550 0.180 0.000 0.289 365 Y C 2.514 178.278 175.900 -0.226 0.000 1.127 365 Y CA 0.636 58.591 58.100 -0.241 0.000 1.131 365 Y CB -1.508 36.882 38.460 -0.117 0.000 0.995 365 Y HN 0.273 nan 8.280 nan 0.000 0.505 366 A N 1.675 124.632 122.820 0.227 0.000 1.869 366 A HA -0.173 4.255 4.320 0.179 0.000 0.218 366 A C 2.080 179.710 177.584 0.077 0.000 1.203 366 A CA 2.428 54.437 52.037 -0.046 0.000 0.638 366 A CB -1.534 17.615 19.000 0.249 0.000 0.831 366 A HN 0.477 nan 8.150 nan 0.000 0.450 367 F N -0.606 119.079 119.950 -0.441 0.000 2.010 367 F HA -0.127 4.509 4.527 0.181 0.000 0.296 367 F C 2.417 177.857 175.800 -0.600 0.000 1.146 367 F CA 1.132 58.437 58.000 -1.159 0.000 1.181 367 F CB -1.667 35.574 39.000 -2.933 0.000 0.965 367 F HN 0.182 nan 8.300 nan 0.000 0.480 368 R N 0.458 120.758 120.500 -0.333 0.000 2.189 368 R HA -0.250 4.197 4.340 0.179 0.000 0.252 368 R C 2.343 178.554 176.300 -0.148 0.000 1.134 368 R CA 1.972 57.938 56.100 -0.223 0.000 0.954 368 R CB -0.946 29.239 30.300 -0.190 0.000 0.890 368 R HN 0.326 nan 8.270 nan 0.000 0.443 369 L N 0.305 121.434 121.223 -0.156 0.000 2.191 369 L HA -0.160 4.288 4.340 0.179 0.000 0.212 369 L C 2.385 179.225 176.870 -0.050 0.000 1.103 369 L CA 0.999 55.742 54.840 -0.161 0.000 0.769 369 L CB -0.333 41.496 42.059 -0.383 0.000 0.908 369 L HN 0.203 nan 8.230 nan 0.000 0.438 370 V N 0.130 120.033 119.914 -0.018 0.000 2.216 370 V HA -0.248 3.979 4.120 0.179 0.000 0.243 370 V C 2.510 178.765 176.094 0.267 0.000 1.044 370 V CA 2.060 64.473 62.300 0.189 0.000 0.995 370 V CB -0.029 31.988 31.823 0.322 0.000 0.633 370 V HN 0.436 nan 8.190 nan 0.000 0.446 371 V N -0.719 119.293 119.914 0.163 0.000 3.186 371 V HA -0.152 4.076 4.120 0.179 0.000 0.270 371 V C 1.959 178.050 176.094 -0.005 0.000 1.149 371 V CA 1.674 64.031 62.300 0.095 0.000 1.160 371 V CB -1.905 29.925 31.823 0.011 0.000 0.758 371 V HN 0.680 nan 8.190 nan 0.000 0.516 377 I N -0.708 119.749 120.570 -0.190 0.000 2.054 377 I HA -0.323 3.954 4.170 0.179 0.000 0.231 377 I C 2.367 178.420 176.117 -0.108 0.000 1.052 377 I CA 1.566 62.684 61.300 -0.304 0.000 1.320 377 I CB -0.668 37.049 38.000 -0.471 0.000 1.063 377 I HN 0.397 nan 8.210 nan 0.000 0.393 378 C N 0.447 119.788 119.300 0.069 0.000 2.359 378 C HA -0.223 4.344 4.460 0.179 0.000 0.314 378 C C 2.557 177.628 174.990 0.136 0.000 1.375 378 C CA 1.058 60.249 59.018 0.290 0.000 1.819 378 C CB -1.825 26.172 27.740 0.428 0.000 1.824 378 C HN 0.577 nan 8.230 nan 0.000 0.563 379 Q N -0.621 119.215 119.800 0.060 0.000 2.390 379 Q HA -0.012 4.435 4.340 0.179 0.000 0.216 379 Q C 2.430 178.416 176.000 -0.024 0.000 0.916 379 Q CA 0.180 56.022 55.803 0.065 0.000 0.911 379 Q CB -0.087 28.703 28.738 0.087 0.000 1.035 379 Q HN 0.595 nan 8.270 nan 0.000 0.541 380 K N 0.777 121.143 120.400 -0.057 0.000 2.211 380 K HA -0.143 4.284 4.320 0.179 0.000 0.204 380 K C 1.242 177.802 176.600 -0.068 0.000 1.047 380 K CA 1.115 57.368 56.287 -0.056 0.000 0.935 380 K CB 0.274 32.731 32.500 -0.070 0.000 0.728 380 K HN -0.059 nan 8.250 nan 0.000 0.452 381 K N -0.763 119.536 120.400 -0.169 0.000 2.374 381 K HA 0.067 4.495 4.320 0.179 0.000 0.202 381 K C -0.158 176.078 176.600 -0.605 0.000 1.040 381 K CA 0.523 56.596 56.287 -0.356 0.000 1.085 381 K CB 1.151 33.352 32.500 -0.498 0.000 0.873 381 K HN 0.321 nan 8.250 nan 0.000 0.539 382 G N 2.526 111.126 108.800 -0.333 0.000 2.274 382 G HA2 -0.281 3.787 3.960 0.179 0.000 0.251 382 G HA3 -0.281 3.787 3.960 0.179 0.000 0.251 382 G C -0.647 174.128 174.900 -0.208 0.000 0.836 382 G CA 0.321 45.313 45.100 -0.179 0.000 1.246 382 G HN 0.287 nan 8.290 nan 0.000 0.355 383 Y N 0.669 121.043 120.300 0.123 0.000 2.387 383 Y HA 0.555 5.235 4.550 0.217 0.000 0.330 383 Y C 1.475 177.415 175.900 0.067 0.000 1.133 383 Y CA -0.199 57.962 58.100 0.102 0.000 1.152 383 Y CB 2.186 40.729 38.460 0.139 0.000 1.215 383 Y HN 0.313 nan 8.280 nan 0.000 0.466 384 S N 0.223 116.027 115.700 0.173 0.000 2.510 384 S HA 0.086 4.663 4.470 0.179 0.000 0.230 384 S C 0.218 174.801 174.600 -0.028 0.000 1.066 384 S CA 0.333 58.538 58.200 0.009 0.000 0.941 384 S CB 0.079 63.265 63.200 -0.023 0.000 0.829 384 S HN 0.677 nan 8.310 nan 0.000 0.530 385 S N -0.711 115.011 115.700 0.037 0.000 2.715 385 S HA 0.930 5.508 4.470 0.179 0.000 0.307 385 S C 0.027 174.669 174.600 0.070 0.000 1.119 385 S CA -0.320 57.887 58.200 0.011 0.000 0.937 385 S CB 1.585 64.758 63.200 -0.044 0.000 1.150 385 S HN 0.745 nan 8.310 nan 0.000 0.521 386 G N -0.324 108.528 108.800 0.087 0.000 2.362 386 G HA2 0.349 4.416 3.960 0.179 0.000 0.288 386 G HA3 0.349 4.416 3.960 0.179 0.000 0.288 386 G C -1.864 173.329 174.900 0.488 0.000 1.305 386 G CA -0.960 44.188 45.100 0.080 0.000 0.910 386 G HN 0.868 nan 8.290 nan 0.000 0.518 387 H N -1.349 117.755 119.070 0.057 0.000 2.906 387 H HA 0.754 5.420 4.556 0.183 0.000 0.337 387 H C -0.803 174.574 175.328 0.080 0.000 1.257 387 H CA -1.081 55.012 56.048 0.075 0.000 1.192 387 H CB 2.403 32.197 29.762 0.052 0.000 1.912 387 H HN 0.419 nan 8.280 nan 0.000 0.573 388 I N 1.048 121.722 120.570 0.173 0.000 2.622 388 I HA 0.197 4.474 4.170 0.179 0.000 0.283 388 I C -0.407 175.773 176.117 0.106 0.000 1.202 388 I CA -0.558 60.821 61.300 0.131 0.000 1.075 388 I CB 1.010 39.093 38.000 0.139 0.000 1.274 388 I HN 0.567 nan 8.210 nan 0.000 0.450 389 A N 4.730 127.604 122.820 0.089 0.000 2.396 389 A HA 0.752 5.179 4.320 0.179 0.000 0.279 389 A C 0.467 178.085 177.584 0.057 0.000 1.165 389 A CA -0.092 51.989 52.037 0.073 0.000 0.824 389 A CB 0.288 19.328 19.000 0.066 0.000 1.100 389 A HN 0.925 nan 8.150 nan 0.000 0.516 396 D N -1.331 119.008 120.400 -0.101 0.000 4.399 396 D HA -0.128 4.619 4.640 0.179 0.000 0.119 396 D C -1.126 175.171 176.300 -0.006 0.000 0.488 396 D CA -0.469 53.511 54.000 -0.033 0.000 0.601 396 D CB -1.064 39.714 40.800 -0.036 0.000 1.656 396 D HN 0.353 nan 8.370 nan 0.000 0.165 397 Y N 1.432 121.610 120.300 -0.203 0.000 2.352 397 Y HA 0.611 5.269 4.550 0.179 0.000 0.339 397 Y C 0.198 176.108 175.900 0.017 0.000 0.992 397 Y CA -0.857 57.146 58.100 -0.161 0.000 1.100 397 Y CB 1.553 39.765 38.460 -0.414 0.000 1.192 397 Y HN 0.030 nan 8.280 nan 0.000 0.458 398 S N 3.005 118.463 115.700 -0.404 0.000 2.734 398 S HA -0.140 4.437 4.470 0.179 0.000 0.330 398 S C 0.797 175.865 174.600 0.779 0.000 1.230 398 S CA 0.738 58.948 58.200 0.017 0.000 1.009 398 S CB -0.338 62.723 63.200 -0.232 0.000 0.685 398 S HN 1.321 nan 8.310 nan 0.000 0.468 399 G N 1.272 110.335 108.800 0.438 0.000 2.844 399 G HA2 -0.151 3.916 3.960 0.179 0.000 0.338 399 G HA3 -0.151 3.916 3.960 0.179 0.000 0.338 399 G C -0.082 175.169 174.900 0.585 0.000 0.196 399 G CA 0.234 45.552 45.100 0.364 0.000 1.215 399 G HN 0.763 nan 8.290 nan 0.000 0.383 400 F N 0.439 120.529 119.950 0.234 0.000 2.835 400 F HA 0.156 4.788 4.527 0.176 0.000 0.341 400 F C 2.162 177.879 175.800 -0.138 0.000 0.940 400 F CA 0.549 58.592 58.000 0.070 0.000 1.125 400 F CB 0.318 38.639 39.000 -1.132 0.000 0.974 400 F HN 0.366 nan 8.300 nan 0.000 0.601 404 S N 1.924 117.477 115.700 -0.246 0.000 2.393 404 S HA -0.251 4.326 4.470 0.179 0.000 0.234 404 S C 2.018 176.547 174.600 -0.119 0.000 1.064 404 S CA 1.710 59.813 58.200 -0.162 0.000 1.088 404 S CB -0.781 62.352 63.200 -0.111 0.000 0.939 404 S HN 0.468 nan 8.310 nan 0.000 0.448 405 A N 2.773 125.534 122.820 -0.099 0.000 1.839 405 A HA -0.013 4.414 4.320 0.179 0.000 0.213 405 A C 2.604 180.108 177.584 -0.132 0.000 1.274 405 A CA 2.453 54.447 52.037 -0.072 0.000 0.608 405 A CB -1.897 17.090 19.000 -0.021 0.000 0.920 405 A HN 0.700 nan 8.150 nan 0.000 0.465 411 I N -0.161 120.265 120.570 -0.239 0.000 2.163 411 I HA -0.306 3.971 4.170 0.179 0.000 0.243 411 I C 1.893 177.914 176.117 -0.160 0.000 1.085 411 I CA 1.282 62.433 61.300 -0.247 0.000 1.347 411 I CB -0.458 37.297 38.000 -0.408 0.000 1.044 411 I HN 0.179 nan 8.210 nan 0.000 0.408 412 Y N 0.227 120.409 120.300 -0.197 0.000 2.144 412 Y HA 0.007 4.662 4.550 0.175 0.000 0.272 412 Y C 2.167 178.067 175.900 -0.000 0.000 1.092 412 Y CA 0.682 58.734 58.100 -0.080 0.000 1.080 412 Y CB -0.362 37.916 38.460 -0.304 0.000 1.003 412 Y HN 0.263 nan 8.280 nan 0.000 0.477 413 G N -2.772 106.096 108.800 0.114 0.000 2.234 413 G HA2 -0.172 3.895 3.960 0.179 0.000 0.153 413 G HA3 -0.172 3.895 3.960 0.179 0.000 0.153 413 G C -0.892 174.204 174.900 0.327 0.000 1.013 413 G CA -0.561 44.645 45.100 0.177 0.000 0.712 413 G HN 0.175 nan 8.290 nan 0.000 0.491 414 W N 1.457 122.807 121.300 0.084 0.000 2.676 414 W HA 0.353 5.117 4.660 0.173 0.000 0.359 414 W C -2.207 174.333 176.519 0.034 0.000 1.291 414 W CA -0.906 56.466 57.345 0.045 0.000 1.279 414 W CB -0.783 28.708 29.460 0.052 0.000 1.336 414 W HN 0.148 nan 8.180 nan 0.000 0.584 415 P HA 0.177 nan 4.420 nan 0.000 0.226 415 P C -0.912 176.457 177.300 0.115 0.000 1.832 415 P CA -0.255 62.933 63.100 0.147 0.000 1.092 415 P CB 0.565 32.324 31.700 0.098 0.000 1.873 416 Q N -0.647 119.239 119.800 0.144 0.000 2.416 416 Q HA 0.419 4.866 4.340 0.179 0.000 0.281 416 Q C 1.112 177.169 176.000 0.096 0.000 1.067 416 Q CA -0.695 55.165 55.803 0.094 0.000 0.809 416 Q CB 0.768 29.544 28.738 0.064 0.000 1.418 416 Q HN -0.124 nan 8.270 nan 0.000 0.411 417 S N 0.263 115.999 115.700 0.059 0.000 2.452 417 S HA -0.206 4.371 4.470 0.179 0.000 0.253 417 S C 0.630 175.266 174.600 0.060 0.000 1.061 417 S CA 2.043 60.272 58.200 0.048 0.000 1.273 417 S CB -0.181 63.038 63.200 0.031 0.000 1.191 417 S HN 0.738 nan 8.310 nan 0.000 0.430 422 K N 1.968 122.398 120.400 0.050 0.000 2.491 422 K HA 0.041 4.468 4.320 0.179 0.000 0.279 422 K C -1.704 174.760 176.600 -0.227 0.000 1.026 422 K CA -1.137 55.203 56.287 0.089 0.000 1.070 422 K CB 0.731 33.493 32.500 0.436 0.000 0.887 422 K HN 0.067 nan 8.250 nan 0.000 0.481 423 P HA -0.213 nan 4.420 nan 0.000 0.217 423 P C -0.121 176.903 177.300 -0.461 0.000 1.162 423 P CA 1.366 63.896 63.100 -0.950 0.000 0.901 423 P CB 0.161 30.784 31.700 -1.795 0.000 0.793 427 T N 4.294 118.848 114.554 -0.001 0.000 2.944 427 T HA 0.514 4.971 4.350 0.179 0.000 0.284 427 T C -2.644 172.079 174.700 0.039 0.000 1.010 427 T CA -2.329 59.765 62.100 -0.010 0.000 1.025 427 T CB 1.478 70.316 68.868 -0.050 0.000 1.079 427 T HN 0.176 nan 8.240 nan 0.000 0.516 428 P HA 0.467 nan 4.420 nan 0.000 0.280 428 P C -0.779 176.552 177.300 0.051 0.000 1.244 428 P CA -0.446 62.683 63.100 0.048 0.000 0.784 428 P CB 0.408 32.130 31.700 0.037 0.000 0.913 429 A N 3.939 126.792 122.820 0.055 0.000 2.271 429 A HA 0.497 4.924 4.320 0.179 0.000 0.288 429 A C 0.215 177.834 177.584 0.058 0.000 1.094 429 A CA -0.435 51.637 52.037 0.059 0.000 0.828 429 A CB -0.022 19.008 19.000 0.050 0.000 1.091 429 A HN 0.402 nan 8.150 nan 0.000 0.493 430 I N 0.850 121.464 120.570 0.073 0.000 2.823 430 I HA 0.049 4.326 4.170 0.179 0.000 0.290 430 I C 0.786 176.944 176.117 0.069 0.000 1.091 430 I CA -0.476 60.872 61.300 0.079 0.000 1.365 430 I CB 0.271 38.339 38.000 0.113 0.000 1.427 430 I HN 0.743 nan 8.210 nan 0.000 0.583 431 D N 3.927 124.366 120.400 0.066 0.000 3.797 431 D HA -0.113 4.634 4.640 0.179 0.000 0.274 431 D C 1.414 177.740 176.300 0.044 0.000 1.541 431 D CA 0.664 54.696 54.000 0.054 0.000 1.311 431 D CB -0.016 40.820 40.800 0.060 0.000 1.237 431 D HN 0.754 nan 8.370 nan 0.000 0.657 432 G N 2.984 111.802 108.800 0.029 0.000 2.422 432 G HA2 -0.233 3.834 3.960 0.179 0.000 0.218 432 G HA3 -0.233 3.834 3.960 0.179 0.000 0.218 432 G C 1.470 176.373 174.900 0.004 0.000 1.140 432 G CA 0.327 45.433 45.100 0.010 0.000 0.775 432 G HN 0.429 nan 8.290 nan 0.000 0.545 433 E N -0.456 119.752 120.200 0.013 0.000 2.122 433 E HA 0.147 4.604 4.350 0.179 0.000 0.190 433 E C 2.479 179.115 176.600 0.059 0.000 0.977 433 E CA 0.928 57.343 56.400 0.025 0.000 0.820 433 E CB 0.038 29.754 29.700 0.026 0.000 0.770 433 E HN 0.328 nan 8.360 nan 0.000 0.462 434 G N -0.848 107.991 108.800 0.065 0.000 2.833 434 G HA2 0.230 4.297 3.960 0.179 0.000 0.214 434 G HA3 0.230 4.297 3.960 0.179 0.000 0.214 434 G C 1.291 176.236 174.900 0.075 0.000 1.075 434 G CA 0.459 45.611 45.100 0.087 0.000 0.799 434 G HN 0.285 nan 8.290 nan 0.000 0.541 435 A N 1.398 124.250 122.820 0.053 0.000 1.862 435 A HA 0.543 4.970 4.320 0.179 0.000 0.211 435 A C 2.675 180.253 177.584 -0.010 0.000 1.220 435 A CA 1.680 53.736 52.037 0.031 0.000 0.616 435 A CB -0.826 18.203 19.000 0.048 0.000 0.878 435 A HN 0.709 nan 8.150 nan 0.000 0.453 443 I N 1.177 121.724 120.570 -0.038 0.000 3.526 443 I HA 0.374 4.651 4.170 0.179 0.000 0.294 443 I C 2.655 178.799 176.117 0.044 0.000 1.229 443 I CA 0.254 61.556 61.300 0.002 0.000 1.408 443 I CB -1.170 36.827 38.000 -0.005 0.000 1.127 443 I HN 0.381 nan 8.210 nan 0.000 0.439 444 A N -0.054 122.803 122.820 0.061 0.000 1.858 444 A HA -0.201 4.226 4.320 0.179 0.000 0.216 444 A C 2.564 180.182 177.584 0.056 0.000 1.190 444 A CA 2.220 54.294 52.037 0.062 0.000 0.617 444 A CB -0.866 18.178 19.000 0.073 0.000 0.827 444 A HN 0.361 nan 8.150 nan 0.000 0.443 445 S N -0.317 115.436 115.700 0.089 0.000 2.343 445 S HA -0.189 4.389 4.470 0.179 0.000 0.219 445 S C 2.379 177.009 174.600 0.050 0.000 1.033 445 S CA 2.163 60.405 58.200 0.069 0.000 1.014 445 S CB -0.767 62.498 63.200 0.107 0.000 0.915 445 S HN 0.922 nan 8.310 nan 0.000 0.435 446 S N 1.196 116.937 115.700 0.068 0.000 2.521 446 S HA -0.341 4.237 4.470 0.179 0.000 0.246 446 S C 1.949 176.564 174.600 0.026 0.000 1.059 446 S CA 2.232 60.459 58.200 0.046 0.000 1.302 446 S CB -1.544 61.682 63.200 0.044 0.000 1.216 446 S HN 0.691 nan 8.310 nan 0.000 0.421 458 A N 0.000 122.779 122.820 -0.068 0.000 2.254 458 A HA 0.000 4.427 4.320 0.179 0.000 0.244 458 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 458 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486