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 3kax_1_B DATA FIRST_RESID 17 DATA SEQUENCE KWDTYKNEEL IHAWIADXDF EVPQPIQTAL KKRIEHPIFG YTLPPENIGD DATA SEQUENCE IICNWTKKQY NWDIQKEWIV FSAGIVPALS TSIQAFTKEN ESVLVQPPIY DATA SEQUENCE PPFFEXVTTN NRQLCVSPLQ KQNDTYAIDF EHLEKQFQQG VKLXLLCSPH DATA SEQUENCE NPIGRVWKKE ELTKLGSLCT KYNVIVVADE IHSDIIYADH THTPFASLSE DATA SEQUENCE ELAARTITCX APSKTFNIAG LQASIIIIPN EKLRQAFTSI QYRQGFHGLN DATA SEQUENCE IFAYTAXQSA YTECNDWLNE IRFYIEDNAK FACEYIKDHI PTLSVXKPEG DATA SEQUENCE SFLLWIDCSA LNLSQDERTK LLEEKGKIIV EPGEKYGLGG EEHIGINIGC DATA SEQUENCE PRSVLEEILN RLRHTFS 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.685 176.600 0.142 0.000 0.988 17 K CA 0.000 56.349 56.287 0.104 0.000 0.838 17 K CB 0.000 32.537 32.500 0.061 0.000 1.064 18 W N 2.578 123.877 121.300 -0.001 0.000 2.170 18 W HA 0.558 5.216 4.660 -0.003 0.000 0.336 18 W C -0.098 176.421 176.519 -0.001 0.000 1.283 18 W CA 0.791 58.131 57.345 -0.007 0.000 1.224 18 W CB 0.982 30.431 29.460 -0.020 0.000 1.132 18 W HN 0.698 nan 8.180 nan 0.000 0.571 19 D N 1.824 121.762 120.400 -0.771 0.000 2.552 19 D HA 0.245 4.883 4.640 -0.003 0.000 0.239 19 D C 0.977 176.254 176.300 -1.705 0.000 1.139 19 D CA -0.477 53.033 54.000 -0.817 0.000 0.914 19 D CB 2.215 42.838 40.800 -0.295 0.000 1.461 19 D HN 0.374 nan 8.370 nan 0.000 0.462 20 T N 0.478 114.302 114.554 -1.216 0.000 2.665 20 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 20 T C 1.032 175.021 174.700 -1.184 0.000 1.035 20 T CA 1.563 62.861 62.100 -1.337 0.000 1.151 20 T CB -0.290 67.739 68.868 -1.398 0.000 0.862 20 T HN 0.436 nan 8.240 nan 0.000 0.438 21 Y N 0.390 120.383 120.300 -0.511 0.000 2.555 21 Y HA 0.369 4.917 4.550 -0.003 0.000 0.259 21 Y C 1.850 177.587 175.900 -0.271 0.000 1.179 21 Y CA -0.738 57.180 58.100 -0.303 0.000 1.230 21 Y CB 0.134 38.473 38.460 -0.201 0.000 1.146 21 Y HN -0.083 nan 8.280 nan 0.000 0.526 22 K N 0.632 120.839 120.400 -0.322 0.000 2.103 22 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 22 K C 0.631 177.154 176.600 -0.128 0.000 1.048 22 K CA 1.124 57.268 56.287 -0.239 0.000 0.930 22 K CB -0.122 32.160 32.500 -0.363 0.000 0.716 22 K HN 0.386 nan 8.250 nan 0.000 0.444 23 N N 0.842 119.474 118.700 -0.115 0.000 2.280 23 N HA -0.012 4.726 4.740 -0.003 0.000 0.192 23 N C -0.100 175.420 175.510 0.016 0.000 1.109 23 N CA 0.232 53.274 53.050 -0.013 0.000 0.855 23 N CB 0.459 38.976 38.487 0.051 0.000 0.974 23 N HN 0.116 nan 8.380 nan 0.000 0.482 24 E N 0.865 121.079 120.200 0.024 0.000 2.277 24 E HA 0.223 4.571 4.350 -0.003 0.000 0.274 24 E C -0.070 176.549 176.600 0.031 0.000 1.022 24 E CA -0.321 56.118 56.400 0.065 0.000 0.853 24 E CB 1.292 31.098 29.700 0.177 0.000 1.086 24 E HN 0.037 nan 8.360 nan 0.000 0.397 25 E N 0.658 120.872 120.200 0.025 0.000 2.349 25 E HA 0.184 4.532 4.350 -0.003 0.000 0.262 25 E C -0.392 176.196 176.600 -0.021 0.000 1.088 25 E CA -0.717 55.688 56.400 0.007 0.000 0.899 25 E CB 0.480 30.192 29.700 0.020 0.000 1.044 25 E HN 0.176 nan 8.360 nan 0.000 0.420 26 L N 2.269 123.470 121.223 -0.038 0.000 2.525 26 L HA 0.082 4.420 4.340 -0.003 0.000 0.278 26 L C -0.394 176.425 176.870 -0.085 0.000 1.218 26 L CA 0.927 55.708 54.840 -0.098 0.000 0.878 26 L CB 0.085 42.063 42.059 -0.134 0.000 1.127 26 L HN 0.480 nan 8.230 nan 0.000 0.492 27 I N 4.614 125.106 120.570 -0.130 0.000 2.354 27 I HA 0.194 4.362 4.170 -0.003 0.000 0.292 27 I C -0.261 175.787 176.117 -0.114 0.000 0.989 27 I CA -0.628 60.631 61.300 -0.068 0.000 1.188 27 I CB 0.750 38.708 38.000 -0.070 0.000 1.342 27 I HN 0.462 nan 8.210 nan 0.000 0.457 28 H N 6.642 125.719 119.070 0.012 0.000 2.911 28 H HA 0.205 4.759 4.556 -0.003 0.000 0.273 28 H C 0.537 175.905 175.328 0.066 0.000 1.157 28 H CA -0.193 55.885 56.048 0.050 0.000 1.402 28 H CB 1.124 30.920 29.762 0.056 0.000 1.463 28 H HN 0.750 nan 8.280 nan 0.000 0.475 29 A N 4.448 127.361 122.820 0.155 0.000 2.251 29 A HA -0.013 4.305 4.320 -0.003 0.000 0.209 29 A C 0.284 178.033 177.584 0.275 0.000 1.187 29 A CA -0.137 51.994 52.037 0.156 0.000 0.823 29 A CB 0.276 19.338 19.000 0.103 0.000 0.846 29 A HN 0.671 nan 8.150 nan 0.000 0.486 30 W N -0.660 120.704 121.300 0.107 0.000 2.883 30 W HA 0.671 5.329 4.660 -0.003 0.000 0.335 30 W C -2.273 174.328 176.519 0.136 0.000 1.083 30 W CA -0.935 56.489 57.345 0.132 0.000 1.233 30 W CB 1.347 30.895 29.460 0.148 0.000 1.412 30 W HN 0.015 nan 8.180 nan 0.000 0.490 31 I N 3.840 124.164 120.570 -0.411 0.000 2.918 31 I HA 0.383 4.551 4.170 -0.003 0.000 0.301 31 I C 0.683 176.535 176.117 -0.442 0.000 1.312 31 I CA -0.132 61.016 61.300 -0.254 0.000 1.007 31 I CB 2.236 40.180 38.000 -0.094 0.000 1.281 31 I HN 0.521 nan 8.210 nan 0.000 0.440 32 A N 3.594 126.335 122.820 -0.132 0.000 1.972 32 A HA -0.017 4.301 4.320 -0.003 0.000 0.219 32 A C 0.611 178.222 177.584 0.045 0.000 1.169 32 A CA 1.231 53.251 52.037 -0.029 0.000 0.635 32 A CB -0.569 18.479 19.000 0.081 0.000 0.810 32 A HN 0.770 nan 8.150 nan 0.000 0.446 36 F N 0.565 120.499 119.950 -0.027 0.000 2.588 36 F HA 0.435 4.960 4.527 -0.004 0.000 0.314 36 F C 0.677 176.534 175.800 0.095 0.000 1.069 36 F CA -1.140 56.885 58.000 0.043 0.000 0.931 36 F CB 1.393 40.448 39.000 0.092 0.000 1.260 36 F HN -0.124 nan 8.300 nan 0.000 0.465 37 E N 1.122 121.521 120.200 0.332 0.000 2.392 37 E HA 0.302 4.650 4.350 -0.003 0.000 0.264 37 E C -0.783 175.886 176.600 0.114 0.000 1.024 37 E CA -0.362 56.141 56.400 0.170 0.000 0.903 37 E CB 0.987 30.764 29.700 0.128 0.000 0.963 37 E HN 0.423 nan 8.360 nan 0.000 0.432 38 V N 6.416 126.306 119.914 -0.039 0.000 2.617 38 V HA 0.001 4.119 4.120 -0.003 0.000 0.304 38 V C -1.976 173.896 176.094 -0.370 0.000 1.040 38 V CA -0.892 61.279 62.300 -0.214 0.000 1.149 38 V CB 0.313 32.029 31.823 -0.179 0.000 0.914 38 V HN 0.779 nan 8.190 nan 0.000 0.487 39 P HA 0.000 nan 4.420 nan 0.000 0.265 39 P C 0.480 177.553 177.300 -0.380 0.000 1.187 39 P CA 0.150 62.740 63.100 -0.849 0.000 0.766 39 P CB 0.505 31.563 31.700 -1.070 0.000 0.820 40 Q N 5.954 125.626 119.800 -0.213 0.000 2.135 40 Q HA -0.148 4.190 4.340 -0.003 0.000 0.204 40 Q C -0.923 174.998 176.000 -0.131 0.000 0.981 40 Q CA 2.614 58.342 55.803 -0.125 0.000 0.856 40 Q CB -1.902 26.805 28.738 -0.053 0.000 0.902 40 Q HN 0.380 nan 8.270 nan 0.000 0.425 41 P HA -0.122 nan 4.420 nan 0.000 0.216 41 P C 0.880 178.083 177.300 -0.162 0.000 1.150 41 P CA 1.295 64.318 63.100 -0.129 0.000 0.837 41 P CB -0.089 31.535 31.700 -0.127 0.000 0.786 42 I N -0.806 119.622 120.570 -0.238 0.000 2.179 42 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 42 I C 2.545 178.562 176.117 -0.168 0.000 1.088 42 I CA 1.520 62.678 61.300 -0.237 0.000 1.357 42 I CB -0.762 37.040 38.000 -0.329 0.000 1.051 42 I HN -0.014 nan 8.210 nan 0.000 0.409 43 Q N 0.147 119.850 119.800 -0.162 0.000 2.077 43 Q HA -0.212 4.126 4.340 -0.003 0.000 0.206 43 Q C 2.265 178.212 176.000 -0.089 0.000 0.989 43 Q CA 2.310 58.040 55.803 -0.123 0.000 0.853 43 Q CB -0.359 28.314 28.738 -0.109 0.000 0.907 43 Q HN 0.521 nan 8.270 nan 0.000 0.418 44 T N 0.799 115.306 114.554 -0.078 0.000 2.777 44 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 44 T C 1.919 176.598 174.700 -0.034 0.000 1.040 44 T CA 1.180 63.251 62.100 -0.048 0.000 1.141 44 T CB -0.309 68.533 68.868 -0.043 0.000 0.868 44 T HN 0.405 nan 8.240 nan 0.000 0.444 45 A N 1.312 124.103 122.820 -0.048 0.000 1.908 45 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 45 A C 2.311 179.905 177.584 0.016 0.000 1.181 45 A CA 1.256 53.279 52.037 -0.024 0.000 0.627 45 A CB -0.885 18.085 19.000 -0.049 0.000 0.818 45 A HN 0.471 nan 8.150 nan 0.000 0.445 46 L N -0.555 120.664 121.223 -0.007 0.000 2.017 46 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 46 L C 2.664 179.551 176.870 0.029 0.000 1.073 46 L CA 1.997 56.847 54.840 0.017 0.000 0.745 46 L CB -0.500 41.492 42.059 -0.111 0.000 0.894 46 L HN 0.508 nan 8.230 nan 0.000 0.432 47 K N 0.959 121.352 120.400 -0.010 0.000 2.032 47 K HA -0.286 4.032 4.320 -0.003 0.000 0.209 47 K C 2.240 178.877 176.600 0.061 0.000 1.048 47 K CA 1.929 58.221 56.287 0.008 0.000 0.927 47 K CB -0.078 32.415 32.500 -0.012 0.000 0.712 47 K HN 0.093 nan 8.250 nan 0.000 0.441 48 K N 0.365 120.798 120.400 0.056 0.000 2.063 48 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 48 K C 2.329 179.006 176.600 0.128 0.000 1.048 48 K CA 1.623 57.954 56.287 0.072 0.000 0.928 48 K CB -0.122 32.404 32.500 0.042 0.000 0.713 48 K HN -0.009 nan 8.250 nan 0.000 0.442 49 R N 1.044 121.643 120.500 0.163 0.000 2.120 49 R HA -0.015 4.323 4.340 -0.003 0.000 0.234 49 R C 1.788 178.329 176.300 0.400 0.000 1.123 49 R CA 1.386 57.632 56.100 0.243 0.000 0.975 49 R CB -0.385 30.071 30.300 0.260 0.000 0.866 49 R HN 0.299 nan 8.270 nan 0.000 0.446 50 I N 0.988 121.788 120.570 0.383 0.000 2.830 50 I HA -0.119 4.049 4.170 -0.003 0.000 0.263 50 I C 1.198 177.532 176.117 0.363 0.000 1.230 50 I CA 0.766 62.347 61.300 0.468 0.000 1.480 50 I CB -0.112 38.027 38.000 0.231 0.000 1.095 50 I HN 0.112 nan 8.210 nan 0.000 0.455 51 E N -0.507 119.831 120.200 0.230 0.000 2.435 51 E HA -0.101 4.247 4.350 -0.003 0.000 0.195 51 E C 0.362 177.038 176.600 0.128 0.000 1.029 51 E CA 0.461 56.946 56.400 0.142 0.000 0.865 51 E CB -0.428 29.331 29.700 0.099 0.000 0.833 51 E HN 0.473 nan 8.360 nan 0.000 0.510 52 H N 2.538 121.649 119.070 0.068 0.000 2.741 52 H HA 0.133 4.688 4.556 -0.002 0.000 0.282 52 H C -1.971 173.247 175.328 -0.184 0.000 1.122 52 H CA -2.088 53.946 56.048 -0.024 0.000 1.293 52 H CB 0.954 30.715 29.762 -0.001 0.000 1.415 52 H HN -0.185 nan 8.280 nan 0.000 0.472 53 P HA 0.070 nan 4.420 nan 0.000 0.235 53 P C -0.738 176.025 177.300 -0.894 0.000 1.725 53 P CA 0.145 62.849 63.100 -0.660 0.000 0.894 53 P CB -0.756 30.736 31.700 -0.346 0.000 1.704 54 I N -3.298 116.685 120.570 -0.979 0.000 2.468 54 I HA 0.478 4.646 4.170 -0.003 0.000 0.285 54 I C -1.168 174.665 176.117 -0.473 0.000 1.039 54 I CA -1.364 59.562 61.300 -0.623 0.000 1.074 54 I CB 1.506 39.324 38.000 -0.304 0.000 1.228 54 I HN -0.328 nan 8.210 nan 0.000 0.436 55 F N 5.139 125.061 119.950 -0.047 0.000 2.818 55 F HA 0.556 5.081 4.527 -0.003 0.000 0.369 55 F C 1.061 176.783 175.800 -0.131 0.000 1.327 55 F CA -0.990 56.956 58.000 -0.090 0.000 1.211 55 F CB 0.688 39.654 39.000 -0.055 0.000 1.036 55 F HN 0.640 nan 8.300 nan 0.000 0.510 56 G N -1.206 107.601 108.800 0.011 0.000 2.525 56 G HA2 0.254 4.212 3.960 -0.003 0.000 0.287 56 G HA3 0.254 4.212 3.960 -0.003 0.000 0.287 56 G C -0.850 173.994 174.900 -0.094 0.000 1.350 56 G CA -0.464 44.582 45.100 -0.090 0.000 1.039 56 G HN 0.077 nan 8.290 nan 0.000 0.513 57 Y N -0.688 119.603 120.300 -0.014 0.000 2.811 57 Y HA 0.344 4.892 4.550 -0.003 0.000 0.334 57 Y C 1.215 177.098 175.900 -0.028 0.000 1.247 57 Y CA 0.866 58.948 58.100 -0.030 0.000 1.526 57 Y CB 0.601 39.027 38.460 -0.058 0.000 1.284 57 Y HN 0.400 nan 8.280 nan 0.000 0.586 58 T N 4.206 118.833 114.554 0.123 0.000 2.933 58 T HA 0.588 4.936 4.350 -0.003 0.000 0.305 58 T C -0.706 173.982 174.700 -0.020 0.000 1.092 58 T CA -0.843 61.274 62.100 0.028 0.000 1.008 58 T CB 0.510 69.363 68.868 -0.025 0.000 1.102 58 T HN 0.510 nan 8.240 nan 0.000 0.469 59 L N 4.130 125.304 121.223 -0.082 0.000 2.466 59 L HA 0.438 4.776 4.340 -0.003 0.000 0.257 59 L C -1.894 174.738 176.870 -0.396 0.000 1.189 59 L CA -2.069 52.684 54.840 -0.144 0.000 0.813 59 L CB 0.100 42.108 42.059 -0.085 0.000 1.118 59 L HN 0.498 nan 8.230 nan 0.000 0.471 60 P HA 0.069 nan 4.420 nan 0.000 0.266 60 P C -2.443 174.560 177.300 -0.496 0.000 1.195 60 P CA -0.691 61.846 63.100 -0.937 0.000 0.768 60 P CB -0.237 31.178 31.700 -0.474 0.000 0.838 61 P HA -0.026 nan 4.420 nan 0.000 0.267 61 P C 0.579 177.800 177.300 -0.132 0.000 1.201 61 P CA 0.297 63.264 63.100 -0.223 0.000 0.775 61 P CB 0.452 32.060 31.700 -0.153 0.000 0.854 62 E N 1.575 121.721 120.200 -0.090 0.000 2.118 62 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 62 E C 1.361 177.943 176.600 -0.031 0.000 0.992 62 E CA 1.664 58.032 56.400 -0.054 0.000 0.804 62 E CB -0.553 29.119 29.700 -0.046 0.000 0.741 62 E HN 0.539 nan 8.360 nan 0.000 0.458 63 N N 0.286 118.970 118.700 -0.027 0.000 2.412 63 N HA -0.051 4.687 4.740 -0.003 0.000 0.184 63 N C 1.403 176.924 175.510 0.018 0.000 1.101 63 N CA 0.177 53.223 53.050 -0.006 0.000 0.881 63 N CB -0.089 38.395 38.487 -0.005 0.000 0.969 63 N HN 0.126 nan 8.380 nan 0.000 0.459 64 I N 1.255 121.842 120.570 0.028 0.000 2.226 64 I HA -0.020 4.148 4.170 -0.003 0.000 0.245 64 I C 2.094 178.279 176.117 0.112 0.000 1.100 64 I CA 0.987 62.343 61.300 0.092 0.000 1.374 64 I CB -0.877 37.198 38.000 0.125 0.000 1.057 64 I HN 0.247 nan 8.210 nan 0.000 0.413 65 G N -0.310 108.540 108.800 0.083 0.000 2.446 65 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 65 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 65 G C 1.445 176.340 174.900 -0.009 0.000 1.168 65 G CA 1.001 46.122 45.100 0.034 0.000 0.771 65 G HN 0.359 nan 8.290 nan 0.000 0.551 66 D N 0.509 120.905 120.400 -0.006 0.000 2.144 66 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 66 D C 2.530 178.837 176.300 0.012 0.000 0.984 66 D CA 0.444 54.436 54.000 -0.013 0.000 0.834 66 D CB -0.130 40.665 40.800 -0.008 0.000 0.955 66 D HN 0.363 nan 8.370 nan 0.000 0.465 67 I N 0.615 121.208 120.570 0.039 0.000 2.226 67 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 67 I C 2.352 178.507 176.117 0.062 0.000 1.100 67 I CA 0.745 62.090 61.300 0.074 0.000 1.374 67 I CB -0.067 37.989 38.000 0.093 0.000 1.057 67 I HN -0.044 nan 8.210 nan 0.000 0.413 68 I N -0.142 120.432 120.570 0.006 0.000 2.202 68 I HA -0.318 3.850 4.170 -0.003 0.000 0.242 68 I C 2.652 178.749 176.117 -0.034 0.000 1.091 68 I CA 1.126 62.385 61.300 -0.068 0.000 1.368 68 I CB -0.437 37.514 38.000 -0.081 0.000 1.058 68 I HN 0.344 nan 8.210 nan 0.000 0.410 69 C N 0.890 120.149 119.300 -0.068 0.000 2.429 69 C HA -0.140 4.318 4.460 -0.003 0.000 0.277 69 C C 2.634 177.594 174.990 -0.051 0.000 1.262 69 C CA 0.846 59.794 59.018 -0.117 0.000 1.733 69 C CB -1.462 26.186 27.740 -0.153 0.000 2.010 69 C HN 0.552 nan 8.230 nan 0.000 0.483 70 N N -0.224 118.481 118.700 0.008 0.000 2.120 70 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 70 N C 1.553 177.114 175.510 0.084 0.000 1.024 70 N CA 1.147 54.222 53.050 0.042 0.000 0.852 70 N CB -0.560 37.970 38.487 0.072 0.000 1.003 70 N HN 0.766 nan 8.380 nan 0.000 0.424 71 W N 2.434 123.695 121.300 -0.065 0.000 2.354 71 W HA -0.211 4.447 4.660 -0.003 0.000 0.315 71 W C 1.925 178.398 176.519 -0.077 0.000 1.206 71 W CA 2.564 59.871 57.345 -0.064 0.000 1.290 71 W CB -0.486 28.881 29.460 -0.154 0.000 1.152 71 W HN 0.195 nan 8.180 nan 0.000 0.489 72 T N -0.576 114.018 114.554 0.067 0.000 2.759 72 T HA -0.264 4.084 4.350 -0.003 0.000 0.269 72 T C 1.668 176.399 174.700 0.051 0.000 1.042 72 T CA 1.759 63.945 62.100 0.144 0.000 1.140 72 T CB -0.472 68.469 68.868 0.121 0.000 0.864 72 T HN -0.071 nan 8.240 nan 0.000 0.455 73 K N 1.716 122.100 120.400 -0.026 0.000 2.025 73 K HA 0.057 4.375 4.320 -0.003 0.000 0.207 73 K C 2.364 178.912 176.600 -0.087 0.000 1.049 73 K CA 1.579 57.857 56.287 -0.014 0.000 0.933 73 K CB -0.432 32.053 32.500 -0.025 0.000 0.714 73 K HN 0.497 nan 8.250 nan 0.000 0.438 74 K N -0.410 119.876 120.400 -0.189 0.000 2.025 74 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 74 K C 1.975 178.344 176.600 -0.385 0.000 1.049 74 K CA 1.297 57.437 56.287 -0.245 0.000 0.933 74 K CB 0.039 32.394 32.500 -0.242 0.000 0.714 74 K HN 0.067 nan 8.250 nan 0.000 0.438 75 Q N -0.709 118.651 119.800 -0.733 0.000 2.096 75 Q HA -0.096 4.242 4.340 -0.003 0.000 0.197 75 Q C 1.122 176.761 176.000 -0.601 0.000 0.964 75 Q CA 1.503 56.728 55.803 -0.963 0.000 0.838 75 Q CB 0.125 27.746 28.738 -1.862 0.000 0.906 75 Q HN 0.513 nan 8.270 nan 0.000 0.444 76 Y N -1.156 119.141 120.300 -0.004 0.000 2.563 76 Y HA 0.289 4.837 4.550 -0.003 0.000 0.250 76 Y C 0.353 176.331 175.900 0.130 0.000 1.126 76 Y CA -0.731 57.440 58.100 0.119 0.000 1.231 76 Y CB 0.138 38.752 38.460 0.257 0.000 1.288 76 Y HN 0.037 nan 8.280 nan 0.000 0.537 77 N N 0.109 118.916 118.700 0.179 0.000 2.725 77 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 77 N C -1.108 174.571 175.510 0.281 0.000 1.103 77 N CA 0.604 53.750 53.050 0.159 0.000 0.707 77 N CB -1.133 37.422 38.487 0.113 0.000 1.043 77 N HN 0.560 nan 8.380 nan 0.000 0.553 78 W N 1.542 122.915 121.300 0.122 0.000 2.329 78 W HA 0.496 5.154 4.660 -0.003 0.000 0.312 78 W C -0.860 175.721 176.519 0.104 0.000 1.054 78 W CA -1.304 56.123 57.345 0.137 0.000 1.245 78 W CB 0.200 29.785 29.460 0.208 0.000 1.255 78 W HN 0.052 nan 8.180 nan 0.000 0.436 79 D N 6.792 127.299 120.400 0.178 0.000 2.280 79 D HA 0.317 4.955 4.640 -0.003 0.000 0.243 79 D C 0.286 176.409 176.300 -0.296 0.000 1.129 79 D CA 0.191 54.144 54.000 -0.077 0.000 0.848 79 D CB 0.792 41.595 40.800 0.006 0.000 1.107 79 D HN 0.384 nan 8.370 nan 0.000 0.471 80 I N -1.519 118.727 120.570 -0.540 0.000 3.170 80 I HA 0.540 4.708 4.170 -0.003 0.000 0.312 80 I C -0.805 174.705 176.117 -1.012 0.000 1.085 80 I CA -1.079 59.703 61.300 -0.863 0.000 0.999 80 I CB 1.604 39.154 38.000 -0.750 0.000 1.233 80 I HN -0.017 nan 8.210 nan 0.000 0.467 81 Q N 1.713 120.480 119.800 -1.721 0.000 2.266 81 Q HA 0.371 4.709 4.340 -0.003 0.000 0.261 81 Q C 0.116 175.678 176.000 -0.730 0.000 0.985 81 Q CA -0.638 54.459 55.803 -1.176 0.000 0.873 81 Q CB 2.228 30.146 28.738 -1.367 0.000 1.306 81 Q HN 0.655 nan 8.270 nan 0.000 0.447 82 K N 1.159 121.318 120.400 -0.401 0.000 2.103 82 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 82 K C 1.298 177.817 176.600 -0.134 0.000 1.048 82 K CA 1.605 57.763 56.287 -0.214 0.000 0.930 82 K CB 0.263 32.684 32.500 -0.132 0.000 0.716 82 K HN 0.471 nan 8.250 nan 0.000 0.444 83 E N -0.527 119.598 120.200 -0.126 0.000 2.265 83 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 83 E C 1.210 177.914 176.600 0.174 0.000 0.996 83 E CA 0.831 57.250 56.400 0.031 0.000 0.832 83 E CB -0.092 29.654 29.700 0.076 0.000 0.756 83 E HN 0.392 nan 8.360 nan 0.000 0.491 84 W N 0.365 121.620 121.300 -0.076 0.000 2.699 84 W HA 0.165 4.823 4.660 -0.003 0.000 0.249 84 W C 0.142 176.581 176.519 -0.133 0.000 1.280 84 W CA -0.214 57.077 57.345 -0.090 0.000 1.345 84 W CB -0.701 28.699 29.460 -0.100 0.000 1.128 84 W HN -0.037 nan 8.180 nan 0.000 0.642 85 I N 0.908 121.497 120.570 0.032 0.000 2.371 85 I HA 0.171 4.339 4.170 -0.003 0.000 0.290 85 I C -0.038 175.944 176.117 -0.225 0.000 1.028 85 I CA -0.395 60.812 61.300 -0.155 0.000 1.345 85 I CB 0.735 38.588 38.000 -0.246 0.000 1.407 85 I HN -0.506 nan 8.210 nan 0.000 0.501 86 V N 6.579 126.321 119.914 -0.286 0.000 2.769 86 V HA 0.477 4.595 4.120 -0.003 0.000 0.312 86 V C -0.429 175.481 176.094 -0.306 0.000 1.061 86 V CA -0.684 61.514 62.300 -0.169 0.000 0.931 86 V CB 2.061 33.859 31.823 -0.042 0.000 1.010 86 V HN 0.350 nan 8.190 nan 0.000 0.433 87 F N 1.309 121.430 119.950 0.285 0.000 2.483 87 F HA 0.795 5.320 4.527 -0.003 0.000 0.329 87 F C 0.564 176.522 175.800 0.264 0.000 1.064 87 F CA -0.311 57.871 58.000 0.303 0.000 0.986 87 F CB 2.020 41.257 39.000 0.396 0.000 1.218 87 F HN 0.481 nan 8.300 nan 0.000 0.484 88 S N -0.172 115.770 115.700 0.403 0.000 2.550 88 S HA 0.609 5.077 4.470 -0.003 0.000 0.270 88 S C 0.360 175.089 174.600 0.215 0.000 1.145 88 S CA -0.074 58.222 58.200 0.161 0.000 0.852 88 S CB 1.375 64.649 63.200 0.124 0.000 1.119 88 S HN 0.840 nan 8.310 nan 0.000 0.465 89 A N 2.179 125.098 122.820 0.166 0.000 1.986 89 A HA 0.449 4.767 4.320 -0.003 0.000 0.220 89 A C 1.282 178.941 177.584 0.126 0.000 1.171 89 A CA 1.746 53.876 52.037 0.156 0.000 0.640 89 A CB -1.031 18.053 19.000 0.140 0.000 0.811 89 A HN 1.867 nan 8.150 nan 0.000 0.451 90 G N -2.901 105.973 108.800 0.123 0.000 2.315 90 G HA2 0.335 4.293 3.960 -0.003 0.000 0.294 90 G HA3 0.335 4.293 3.960 -0.003 0.000 0.294 90 G C 0.151 175.135 174.900 0.140 0.000 1.300 90 G CA -0.123 45.053 45.100 0.127 0.000 0.843 90 G HN 0.280 nan 8.290 nan 0.000 0.527 91 I N 0.259 120.923 120.570 0.158 0.000 2.394 91 I HA -0.036 4.132 4.170 -0.003 0.000 0.251 91 I C 2.651 178.909 176.117 0.233 0.000 1.136 91 I CA 1.566 62.975 61.300 0.181 0.000 1.425 91 I CB -0.011 38.115 38.000 0.210 0.000 1.079 91 I HN 0.328 nan 8.210 nan 0.000 0.425 92 V N 1.997 122.080 119.914 0.281 0.000 2.270 92 V HA -0.123 3.995 4.120 -0.003 0.000 0.245 92 V C -0.267 175.922 176.094 0.158 0.000 1.043 92 V CA 2.032 64.509 62.300 0.296 0.000 1.014 92 V CB -2.208 29.775 31.823 0.267 0.000 0.645 92 V HN 0.318 nan 8.190 nan 0.000 0.447 93 P HA -0.125 nan 4.420 nan 0.000 0.217 93 P C 1.631 178.941 177.300 0.017 0.000 1.150 93 P CA 2.037 65.156 63.100 0.032 0.000 0.832 93 P CB -0.150 31.553 31.700 0.005 0.000 0.787 94 A N -0.393 122.485 122.820 0.096 0.000 1.933 94 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 94 A C 2.144 179.832 177.584 0.173 0.000 1.175 94 A CA 1.425 53.586 52.037 0.206 0.000 0.628 94 A CB -1.614 17.537 19.000 0.252 0.000 0.814 94 A HN 0.177 nan 8.150 nan 0.000 0.444 95 L N -0.064 121.213 121.223 0.091 0.000 2.017 95 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 95 L C 2.580 179.462 176.870 0.020 0.000 1.073 95 L CA 2.708 57.566 54.840 0.030 0.000 0.745 95 L CB -0.840 41.184 42.059 -0.058 0.000 0.894 95 L HN 0.353 nan 8.230 nan 0.000 0.432 96 S N -1.546 114.158 115.700 0.007 0.000 2.356 96 S HA -0.216 4.252 4.470 -0.003 0.000 0.223 96 S C 1.942 176.475 174.600 -0.111 0.000 1.032 96 S CA 1.944 60.123 58.200 -0.035 0.000 1.005 96 S CB -0.625 62.556 63.200 -0.031 0.000 0.867 96 S HN 0.667 nan 8.310 nan 0.000 0.449 97 T N 1.576 116.018 114.554 -0.187 0.000 2.720 97 T HA -0.068 4.280 4.350 -0.003 0.000 0.268 97 T C 2.118 176.589 174.700 -0.382 0.000 1.037 97 T CA 1.715 63.567 62.100 -0.413 0.000 1.144 97 T CB -0.619 67.765 68.868 -0.808 0.000 0.864 97 T HN 0.455 nan 8.240 nan 0.000 0.444 98 S N 1.032 116.677 115.700 -0.091 0.000 2.356 98 S HA -0.006 4.462 4.470 -0.003 0.000 0.223 98 S C 2.056 176.645 174.600 -0.018 0.000 1.032 98 S CA 0.917 59.171 58.200 0.090 0.000 1.005 98 S CB -0.444 62.989 63.200 0.390 0.000 0.867 98 S HN 0.412 nan 8.310 nan 0.000 0.449 99 I N 1.651 122.218 120.570 -0.006 0.000 2.208 99 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 99 I C 2.650 178.719 176.117 -0.080 0.000 1.097 99 I CA 1.396 62.689 61.300 -0.011 0.000 1.363 99 I CB -0.383 37.610 38.000 -0.012 0.000 1.051 99 I HN 0.360 nan 8.210 nan 0.000 0.413 100 Q N 0.189 119.898 119.800 -0.151 0.000 2.172 100 Q HA -0.110 4.228 4.340 -0.003 0.000 0.200 100 Q C 2.388 178.241 176.000 -0.245 0.000 0.964 100 Q CA 1.469 57.170 55.803 -0.170 0.000 0.855 100 Q CB -0.174 28.459 28.738 -0.174 0.000 0.918 100 Q HN 0.587 nan 8.270 nan 0.000 0.444 101 A N -0.163 122.384 122.820 -0.456 0.000 1.970 101 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 101 A C 1.171 178.425 177.584 -0.549 0.000 1.170 101 A CA 0.893 52.528 52.037 -0.670 0.000 0.645 101 A CB -0.035 18.236 19.000 -1.215 0.000 0.816 101 A HN 0.305 nan 8.150 nan 0.000 0.447 102 F N -0.201 119.752 119.950 0.005 0.000 2.706 102 F HA 0.210 4.735 4.527 -0.003 0.000 0.308 102 F C 1.056 176.848 175.800 -0.013 0.000 1.095 102 F CA 0.302 58.302 58.000 0.000 0.000 1.244 102 F CB -0.080 38.922 39.000 0.005 0.000 1.063 102 F HN 0.154 nan 8.300 nan 0.000 0.582 103 T N -2.081 112.530 114.554 0.094 0.000 2.901 103 T HA 0.629 4.977 4.350 -0.003 0.000 0.293 103 T C -0.642 174.066 174.700 0.014 0.000 1.084 103 T CA -0.953 61.179 62.100 0.053 0.000 1.008 103 T CB 2.795 71.689 68.868 0.043 0.000 1.170 103 T HN -0.088 nan 8.240 nan 0.000 0.509 104 K N 0.697 121.104 120.400 0.013 0.000 2.166 104 K HA 0.429 4.747 4.320 -0.003 0.000 0.245 104 K C -0.083 176.518 176.600 0.001 0.000 0.967 104 K CA -0.921 55.367 56.287 0.002 0.000 0.863 104 K CB 1.351 33.854 32.500 0.005 0.000 1.107 104 K HN 0.643 nan 8.250 nan 0.000 0.436 105 E N 1.685 121.883 120.200 -0.003 0.000 2.481 105 E HA -0.151 4.197 4.350 -0.003 0.000 0.263 105 E C -0.042 176.561 176.600 0.004 0.000 0.992 105 E CA 0.417 56.817 56.400 -0.000 0.000 0.938 105 E CB 0.124 29.822 29.700 -0.002 0.000 0.933 105 E HN 0.559 nan 8.360 nan 0.000 0.453 106 N N 0.706 119.410 118.700 0.007 0.000 2.936 106 N HA -0.185 4.553 4.740 -0.003 0.000 0.236 106 N C -0.581 174.937 175.510 0.012 0.000 0.930 106 N CA 1.323 54.379 53.050 0.010 0.000 0.966 106 N CB -0.742 37.749 38.487 0.008 0.000 1.090 106 N HN 0.551 nan 8.380 nan 0.000 0.592 107 E N 0.808 121.015 120.200 0.012 0.000 2.342 107 E HA 0.361 4.709 4.350 -0.003 0.000 0.257 107 E C 0.420 177.030 176.600 0.017 0.000 1.150 107 E CA -0.226 56.182 56.400 0.013 0.000 0.926 107 E CB 0.634 30.342 29.700 0.013 0.000 1.074 107 E HN 0.314 nan 8.360 nan 0.000 0.449 108 S N -0.142 115.567 115.700 0.016 0.000 2.541 108 S HA 0.512 4.980 4.470 -0.003 0.000 0.283 108 S C -0.412 174.200 174.600 0.020 0.000 1.196 108 S CA -0.908 57.306 58.200 0.023 0.000 1.062 108 S CB 1.301 64.517 63.200 0.027 0.000 1.009 108 S HN 0.210 nan 8.310 nan 0.000 0.502 109 V N 3.402 123.333 119.914 0.027 0.000 2.540 109 V HA 0.500 4.618 4.120 -0.003 0.000 0.302 109 V C -0.418 175.693 176.094 0.029 0.000 1.035 109 V CA -0.784 61.527 62.300 0.018 0.000 0.873 109 V CB 1.490 33.320 31.823 0.012 0.000 0.992 109 V HN 0.958 nan 8.190 nan 0.000 0.428 110 L N 6.468 127.708 121.223 0.028 0.000 2.322 110 L HA 0.884 5.222 4.340 -0.003 0.000 0.279 110 L C -0.328 176.540 176.870 -0.002 0.000 1.036 110 L CA -0.287 54.582 54.840 0.048 0.000 0.807 110 L CB 1.704 43.832 42.059 0.116 0.000 1.226 110 L HN 0.656 nan 8.230 nan 0.000 0.433 111 V N 1.667 121.576 119.914 -0.010 0.000 3.126 111 V HA 0.591 4.709 4.120 -0.003 0.000 0.314 111 V C -1.008 175.080 176.094 -0.009 0.000 1.138 111 V CA -0.755 61.504 62.300 -0.068 0.000 1.034 111 V CB 2.019 33.713 31.823 -0.215 0.000 1.075 111 V HN 0.842 nan 8.190 nan 0.000 0.442 112 Q N 1.559 121.368 119.800 0.016 0.000 2.607 112 Q HA 0.457 4.795 4.340 -0.003 0.000 0.247 112 Q C -2.738 173.346 176.000 0.140 0.000 1.033 112 Q CA -1.727 54.112 55.803 0.059 0.000 0.769 112 Q CB 1.581 30.340 28.738 0.035 0.000 1.169 112 Q HN 0.586 nan 8.270 nan 0.000 0.508 113 P HA 0.042 nan 4.420 nan 0.000 0.269 113 P C -2.472 174.877 177.300 0.083 0.000 1.215 113 P CA -1.078 62.142 63.100 0.201 0.000 0.780 113 P CB 0.145 32.018 31.700 0.289 0.000 0.898 114 P HA 0.262 nan 4.420 nan 0.000 0.285 114 P C -0.798 176.663 177.300 0.268 0.000 1.259 114 P CA 0.077 63.276 63.100 0.165 0.000 0.794 114 P CB 0.486 32.174 31.700 -0.020 0.000 0.940 115 I N -0.499 120.262 120.570 0.319 0.000 2.994 115 I HA 0.440 4.608 4.170 -0.003 0.000 0.306 115 I C -0.404 175.731 176.117 0.030 0.000 1.195 115 I CA -1.766 59.628 61.300 0.158 0.000 1.001 115 I CB 1.360 39.343 38.000 -0.029 0.000 1.244 115 I HN 0.072 nan 8.210 nan 0.000 0.437 116 Y N 5.529 125.686 120.300 -0.238 0.000 2.916 116 Y HA 0.041 4.588 4.550 -0.004 0.000 0.344 116 Y C -1.874 173.677 175.900 -0.581 0.000 1.282 116 Y CA -1.104 56.645 58.100 -0.584 0.000 1.604 116 Y CB 0.279 38.276 38.460 -0.771 0.000 1.207 116 Y HN 0.509 nan 8.280 nan 0.000 0.561 117 P HA -0.130 nan 4.420 nan 0.000 0.215 117 P C -1.301 175.783 177.300 -0.361 0.000 1.153 117 P CA 1.866 64.740 63.100 -0.377 0.000 0.853 117 P CB -0.485 30.965 31.700 -0.416 0.000 0.788 118 P HA -0.142 nan 4.420 nan 0.000 0.221 118 P C 1.059 178.263 177.300 -0.159 0.000 1.145 118 P CA 1.100 63.925 63.100 -0.458 0.000 0.795 118 P CB -0.588 30.740 31.700 -0.619 0.000 0.775 119 F N -1.712 118.107 119.950 -0.218 0.000 2.134 119 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 119 F C 2.053 177.753 175.800 -0.166 0.000 1.097 119 F CA 0.651 58.549 58.000 -0.170 0.000 1.264 119 F CB -1.896 36.964 39.000 -0.234 0.000 1.001 119 F HN -0.113 nan 8.300 nan 0.000 0.479 120 F N 0.267 120.270 119.950 0.087 0.000 2.120 120 F HA -0.166 4.359 4.527 -0.003 0.000 0.300 120 F C 1.752 177.556 175.800 0.008 0.000 1.095 120 F CA 0.964 58.980 58.000 0.026 0.000 1.249 120 F CB -0.863 38.122 39.000 -0.026 0.000 0.995 120 F HN -0.108 nan 8.300 nan 0.000 0.480 124 T N -0.478 114.115 114.554 0.066 0.000 2.857 124 T HA -0.151 4.197 4.350 -0.003 0.000 0.266 124 T C 1.745 176.462 174.700 0.029 0.000 1.048 124 T CA 2.179 64.308 62.100 0.048 0.000 1.139 124 T CB -0.583 68.317 68.868 0.053 0.000 0.874 124 T HN 0.668 nan 8.240 nan 0.000 0.455 125 T N -0.170 114.400 114.554 0.026 0.000 3.007 125 T HA 0.036 4.384 4.350 -0.003 0.000 0.270 125 T C 1.398 176.102 174.700 0.007 0.000 1.107 125 T CA 0.980 63.088 62.100 0.013 0.000 1.118 125 T CB -0.742 68.133 68.868 0.011 0.000 0.889 125 T HN 0.490 nan 8.240 nan 0.000 0.506 126 N N 1.456 120.161 118.700 0.008 0.000 2.268 126 N HA 0.195 4.933 4.740 -0.003 0.000 0.204 126 N C 0.184 175.695 175.510 0.001 0.000 1.124 126 N CA -0.184 52.865 53.050 -0.001 0.000 0.838 126 N CB -0.051 38.431 38.487 -0.008 0.000 0.994 126 N HN 0.276 nan 8.380 nan 0.000 0.489 127 N N 0.754 119.458 118.700 0.008 0.000 2.721 127 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 127 N C -1.059 174.457 175.510 0.010 0.000 1.072 127 N CA 0.566 53.621 53.050 0.008 0.000 0.710 127 N CB -0.561 37.928 38.487 0.003 0.000 0.993 127 N HN 0.181 nan 8.380 nan 0.000 0.547 128 R N 0.350 120.860 120.500 0.016 0.000 2.573 128 R HA 0.449 4.787 4.340 -0.003 0.000 0.272 128 R C 0.127 176.444 176.300 0.028 0.000 1.009 128 R CA -0.406 55.706 56.100 0.019 0.000 1.059 128 R CB 0.616 30.928 30.300 0.019 0.000 1.112 128 R HN 0.304 nan 8.270 nan 0.000 0.517 129 Q N 1.165 120.982 119.800 0.029 0.000 2.286 129 Q HA 0.233 4.571 4.340 -0.003 0.000 0.257 129 Q C -0.652 175.378 176.000 0.050 0.000 0.941 129 Q CA -0.635 55.190 55.803 0.036 0.000 0.912 129 Q CB 1.246 30.002 28.738 0.030 0.000 1.192 129 Q HN 0.249 nan 8.270 nan 0.000 0.410 130 L N 2.821 124.084 121.223 0.067 0.000 2.360 130 L HA 0.212 4.550 4.340 -0.003 0.000 0.276 130 L C -1.163 175.761 176.870 0.090 0.000 1.121 130 L CA 0.161 55.059 54.840 0.097 0.000 0.845 130 L CB 0.597 42.742 42.059 0.143 0.000 1.143 130 L HN 0.723 nan 8.230 nan 0.000 0.452 131 C N 4.586 123.942 119.300 0.092 0.000 2.456 131 C HA 0.808 5.266 4.460 -0.003 0.000 0.325 131 C C -0.221 174.839 174.990 0.117 0.000 1.217 131 C CA -0.829 58.246 59.018 0.095 0.000 1.687 131 C CB 1.448 29.236 27.740 0.080 0.000 2.270 131 C HN 0.741 nan 8.230 nan 0.000 0.499 132 V N 0.710 120.705 119.914 0.134 0.000 2.735 132 V HA 0.857 4.975 4.120 -0.003 0.000 0.310 132 V C -0.316 175.865 176.094 0.145 0.000 1.061 132 V CA -0.255 62.126 62.300 0.135 0.000 0.913 132 V CB 1.850 33.767 31.823 0.157 0.000 1.005 132 V HN 0.790 nan 8.190 nan 0.000 0.428 133 S N 4.763 120.507 115.700 0.073 0.000 2.399 133 S HA 0.603 5.071 4.470 -0.003 0.000 0.215 133 S C -2.631 171.906 174.600 -0.104 0.000 1.456 133 S CA -1.203 57.006 58.200 0.014 0.000 1.199 133 S CB 0.733 63.975 63.200 0.070 0.000 1.063 133 S HN 0.788 nan 8.310 nan 0.000 0.476 134 P HA 0.117 nan 4.420 nan 0.000 0.269 134 P C -0.258 176.981 177.300 -0.103 0.000 1.209 134 P CA -0.211 62.840 63.100 -0.083 0.000 0.776 134 P CB 0.406 32.063 31.700 -0.071 0.000 0.876 135 L N 2.099 123.289 121.223 -0.055 0.000 2.483 135 L HA 0.082 4.420 4.340 -0.003 0.000 0.275 135 L C 1.191 178.102 176.870 0.068 0.000 1.220 135 L CA 0.221 55.056 54.840 -0.007 0.000 0.833 135 L CB -0.212 41.853 42.059 0.010 0.000 1.102 135 L HN 0.471 nan 8.230 nan 0.000 0.490 136 Q N 1.929 121.763 119.800 0.058 0.000 2.309 136 Q HA 0.514 4.852 4.340 -0.003 0.000 0.264 136 Q C -1.117 174.867 176.000 -0.026 0.000 1.008 136 Q CA -1.096 54.719 55.803 0.020 0.000 0.853 136 Q CB 1.860 30.583 28.738 -0.025 0.000 1.314 136 Q HN 0.542 nan 8.270 nan 0.000 0.448 137 K N 1.366 121.671 120.400 -0.159 0.000 2.530 137 K HA 0.146 4.464 4.320 -0.003 0.000 0.230 137 K C 0.162 176.662 176.600 -0.167 0.000 1.002 137 K CA -0.492 55.609 56.287 -0.310 0.000 1.014 137 K CB 1.164 33.204 32.500 -0.767 0.000 1.286 137 K HN 0.831 nan 8.250 nan 0.000 0.480 138 Q N 1.628 121.371 119.800 -0.094 0.000 2.187 138 Q HA -0.068 4.270 4.340 -0.003 0.000 0.199 138 Q C -0.031 175.935 176.000 -0.056 0.000 0.957 138 Q CA 1.120 56.889 55.803 -0.057 0.000 0.857 138 Q CB -0.004 28.719 28.738 -0.025 0.000 0.929 138 Q HN 0.564 nan 8.270 nan 0.000 0.453 139 N N -0.069 118.593 118.700 -0.063 0.000 2.839 139 N HA 0.124 4.862 4.740 -0.003 0.000 0.230 139 N C -1.524 173.958 175.510 -0.047 0.000 1.388 139 N CA 0.152 53.175 53.050 -0.045 0.000 0.747 139 N CB 0.650 39.126 38.487 -0.019 0.000 1.411 139 N HN 0.211 nan 8.380 nan 0.000 0.556 140 D N -1.017 119.342 120.400 -0.068 0.000 2.837 140 D HA -0.173 4.465 4.640 -0.003 0.000 0.195 140 D C -0.473 175.793 176.300 -0.057 0.000 1.033 140 D CA 1.835 55.804 54.000 -0.051 0.000 1.021 140 D CB -0.951 39.841 40.800 -0.014 0.000 1.101 140 D HN 0.520 nan 8.370 nan 0.000 0.431 141 T N -1.234 113.264 114.554 -0.093 0.000 2.923 141 T HA 0.503 4.851 4.350 -0.003 0.000 0.311 141 T C -1.267 173.368 174.700 -0.108 0.000 1.183 141 T CA -0.566 61.503 62.100 -0.051 0.000 1.020 141 T CB 0.895 69.777 68.868 0.024 0.000 1.165 141 T HN -0.052 nan 8.240 nan 0.000 0.482 142 Y N 1.706 121.998 120.300 -0.013 0.000 2.309 142 Y HA 0.612 5.160 4.550 -0.003 0.000 0.327 142 Y C 0.758 176.707 175.900 0.081 0.000 1.172 142 Y CA -0.057 58.040 58.100 -0.005 0.000 1.280 142 Y CB 1.187 39.602 38.460 -0.075 0.000 1.234 142 Y HN 0.805 nan 8.280 nan 0.000 0.512 143 A N 3.480 126.441 122.820 0.236 0.000 2.454 143 A HA 0.672 4.990 4.320 -0.003 0.000 0.302 143 A C -0.910 176.696 177.584 0.036 0.000 1.079 143 A CA -0.901 51.261 52.037 0.207 0.000 0.731 143 A CB 0.820 19.895 19.000 0.125 0.000 1.299 143 A HN 0.741 nan 8.150 nan 0.000 0.413 144 I N 1.390 121.834 120.570 -0.210 0.000 2.648 144 I HA 0.025 4.193 4.170 -0.003 0.000 0.284 144 I C -0.010 175.753 176.117 -0.590 0.000 1.153 144 I CA 0.195 61.122 61.300 -0.621 0.000 1.426 144 I CB 0.615 37.879 38.000 -1.228 0.000 1.381 144 I HN 0.573 nan 8.210 nan 0.000 0.571 145 D N 6.545 126.687 120.400 -0.429 0.000 2.494 145 D HA 0.108 4.746 4.640 -0.003 0.000 0.217 145 D C 0.773 176.926 176.300 -0.246 0.000 1.153 145 D CA -0.084 53.777 54.000 -0.232 0.000 0.954 145 D CB 0.230 40.950 40.800 -0.134 0.000 1.034 145 D HN 0.277 nan 8.370 nan 0.000 0.518 146 F N 1.303 121.208 119.950 -0.074 0.000 2.171 146 F HA -0.094 4.431 4.527 -0.003 0.000 0.300 146 F C 2.255 177.992 175.800 -0.105 0.000 1.090 146 F CA 0.856 58.791 58.000 -0.108 0.000 1.293 146 F CB -0.048 38.903 39.000 -0.081 0.000 1.013 146 F HN 0.350 nan 8.300 nan 0.000 0.486 147 E N -0.931 119.331 120.200 0.103 0.000 2.047 147 E HA -0.264 4.084 4.350 -0.003 0.000 0.191 147 E C 1.978 178.566 176.600 -0.021 0.000 0.987 147 E CA 1.541 57.966 56.400 0.041 0.000 0.799 147 E CB -0.415 29.314 29.700 0.049 0.000 0.752 147 E HN 0.525 nan 8.360 nan 0.000 0.449 148 H N 0.532 119.548 119.070 -0.090 0.000 2.353 148 H HA -0.120 4.434 4.556 -0.003 0.000 0.300 148 H C 2.111 177.319 175.328 -0.199 0.000 1.090 148 H CA 1.298 57.275 56.048 -0.118 0.000 1.327 148 H CB -0.006 29.696 29.762 -0.100 0.000 1.383 148 H HN 0.060 nan 8.280 nan 0.000 0.508 149 L N 0.991 122.124 121.223 -0.149 0.000 2.042 149 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 149 L C 2.364 178.830 176.870 -0.673 0.000 1.076 149 L CA 2.324 56.912 54.840 -0.420 0.000 0.749 149 L CB -0.787 40.968 42.059 -0.506 0.000 0.893 149 L HN 0.495 nan 8.230 nan 0.000 0.432 150 E N -0.625 119.301 120.200 -0.456 0.000 2.110 150 E HA -0.259 4.089 4.350 -0.003 0.000 0.193 150 E C 2.079 178.447 176.600 -0.387 0.000 0.988 150 E CA 1.366 57.511 56.400 -0.424 0.000 0.804 150 E CB -0.029 29.588 29.700 -0.139 0.000 0.745 150 E HN 0.519 nan 8.360 nan 0.000 0.458 151 K N -0.067 120.150 120.400 -0.306 0.000 2.097 151 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 151 K C 2.323 178.766 176.600 -0.260 0.000 1.049 151 K CA 1.083 57.215 56.287 -0.259 0.000 0.933 151 K CB -0.050 32.287 32.500 -0.271 0.000 0.717 151 K HN 0.173 nan 8.250 nan 0.000 0.442 152 Q N 0.084 119.697 119.800 -0.313 0.000 2.079 152 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 152 Q C 2.113 178.115 176.000 0.003 0.000 0.974 152 Q CA 1.288 56.997 55.803 -0.157 0.000 0.840 152 Q CB -0.222 28.443 28.738 -0.122 0.000 0.898 152 Q HN 0.273 nan 8.270 nan 0.000 0.430 153 F N 1.654 121.403 119.950 -0.335 0.000 2.171 153 F HA -0.137 4.388 4.527 -0.003 0.000 0.300 153 F C 2.360 177.881 175.800 -0.465 0.000 1.090 153 F CA 0.886 58.619 58.000 -0.444 0.000 1.293 153 F CB -0.866 37.693 39.000 -0.735 0.000 1.013 153 F HN 0.201 nan 8.300 nan 0.000 0.486 154 Q N -0.363 119.254 119.800 -0.306 0.000 2.226 154 Q HA -0.213 4.125 4.340 -0.003 0.000 0.204 154 Q C 1.931 177.921 176.000 -0.017 0.000 0.975 154 Q CA 1.189 56.926 55.803 -0.110 0.000 0.866 154 Q CB -0.306 28.388 28.738 -0.073 0.000 0.915 154 Q HN 0.532 nan 8.270 nan 0.000 0.440 155 Q N -1.166 118.614 119.800 -0.033 0.000 2.472 155 Q HA -0.005 4.333 4.340 -0.003 0.000 0.208 155 Q C 0.747 176.753 176.000 0.009 0.000 0.958 155 Q CA 0.631 56.429 55.803 -0.009 0.000 0.932 155 Q CB 0.510 29.238 28.738 -0.018 0.000 1.007 155 Q HN 0.548 nan 8.270 nan 0.000 0.508 156 G N 0.073 108.881 108.800 0.014 0.000 2.154 156 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.186 156 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.186 156 G C 0.078 174.972 174.900 -0.010 0.000 1.000 156 G CA -0.238 44.869 45.100 0.012 0.000 0.664 156 G HN 0.156 nan 8.290 nan 0.000 0.513 157 V N 2.251 122.160 119.914 -0.008 0.000 2.681 157 V HA 0.126 4.244 4.120 -0.003 0.000 0.306 157 V C 1.737 177.752 176.094 -0.131 0.000 1.077 157 V CA 1.377 63.655 62.300 -0.036 0.000 1.224 157 V CB 0.887 32.735 31.823 0.040 0.000 0.879 157 V HN 0.571 nan 8.190 nan 0.000 0.494 158 K N 4.351 124.695 120.400 -0.092 0.000 2.335 158 K HA 0.299 4.617 4.320 -0.003 0.000 0.195 158 K C -0.019 176.511 176.600 -0.116 0.000 1.058 158 K CA 0.179 56.408 56.287 -0.097 0.000 0.988 158 K CB 0.240 32.721 32.500 -0.031 0.000 0.880 158 K HN 0.450 nan 8.250 nan 0.000 0.513 162 L N 3.009 124.100 121.223 -0.220 0.000 2.264 162 L HA 0.590 4.928 4.340 -0.003 0.000 0.289 162 L C -0.395 176.415 176.870 -0.100 0.000 1.044 162 L CA 0.164 54.891 54.840 -0.189 0.000 0.807 162 L CB 1.407 43.260 42.059 -0.343 0.000 1.192 162 L HN 0.762 nan 8.230 nan 0.000 0.425 163 C N 4.166 123.463 119.300 -0.006 0.000 2.265 163 C HA 0.742 5.200 4.460 -0.003 0.000 0.332 163 C C 0.202 175.351 174.990 0.265 0.000 1.248 163 C CA -0.183 58.836 59.018 0.002 0.000 1.727 163 C CB -0.416 27.138 27.740 -0.310 0.000 2.348 163 C HN 0.874 nan 8.230 nan 0.000 0.519 164 S N 7.363 123.202 115.700 0.231 0.000 2.737 164 S HA 0.493 4.961 4.470 -0.003 0.000 0.269 164 S C -2.899 171.853 174.600 0.253 0.000 1.150 164 S CA -0.744 57.665 58.200 0.348 0.000 1.077 164 S CB 1.178 64.667 63.200 0.482 0.000 1.075 164 S HN 0.610 nan 8.310 nan 0.000 0.476 165 P HA 0.097 nan 4.420 nan 0.000 0.269 165 P C -0.866 176.400 177.300 -0.056 0.000 1.215 165 P CA -0.082 62.982 63.100 -0.060 0.000 0.780 165 P CB 0.235 31.858 31.700 -0.127 0.000 0.898 166 H N 3.657 122.561 119.070 -0.277 0.000 2.969 166 H HA 0.206 4.760 4.556 -0.003 0.000 0.269 166 H C -0.446 174.719 175.328 -0.270 0.000 1.223 166 H CA -0.218 55.739 56.048 -0.152 0.000 1.400 166 H CB -0.569 29.130 29.762 -0.105 0.000 1.500 166 H HN 0.255 nan 8.280 nan 0.000 0.486 167 N N 6.455 124.989 118.700 -0.276 0.000 2.514 167 N HA 0.103 4.841 4.740 -0.003 0.000 0.277 167 N C -1.816 173.553 175.510 -0.235 0.000 1.126 167 N CA -1.624 51.229 53.050 -0.329 0.000 0.978 167 N CB 1.232 39.402 38.487 -0.529 0.000 1.106 167 N HN 0.464 nan 8.380 nan 0.000 0.461 168 P HA 0.177 nan 4.420 nan 0.000 0.280 168 P C 0.307 177.301 177.300 -0.510 0.000 1.431 168 P CA 0.017 62.806 63.100 -0.519 0.000 1.058 168 P CB 0.108 31.227 31.700 -0.968 0.000 1.521 169 I N -4.291 115.985 120.570 -0.490 0.000 3.793 169 I HA 0.485 4.653 4.170 -0.003 0.000 0.315 169 I C 1.316 177.271 176.117 -0.270 0.000 1.275 169 I CA -0.150 60.895 61.300 -0.424 0.000 1.214 169 I CB -1.341 36.181 38.000 -0.795 0.000 1.018 169 I HN 0.024 nan 8.210 nan 0.000 0.439 170 G N 1.159 109.775 108.800 -0.307 0.000 2.147 170 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 170 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 170 G C 0.202 174.851 174.900 -0.419 0.000 1.005 170 G CA -0.224 44.673 45.100 -0.337 0.000 0.713 170 G HN 0.360 nan 8.290 nan 0.000 0.515 171 R N -0.213 119.982 120.500 -0.508 0.000 2.389 171 R HA 0.439 4.777 4.340 -0.003 0.000 0.295 171 R C 0.136 175.958 176.300 -0.798 0.000 1.075 171 R CA -0.415 55.248 56.100 -0.729 0.000 1.005 171 R CB 1.341 30.929 30.300 -1.187 0.000 0.987 171 R HN 0.163 nan 8.270 nan 0.000 0.452 172 V N 5.196 124.751 119.914 -0.598 0.000 2.311 172 V HA 0.204 4.322 4.120 -0.003 0.000 0.275 172 V C -0.168 175.798 176.094 -0.215 0.000 1.022 172 V CA -0.887 61.198 62.300 -0.357 0.000 0.830 172 V CB 0.537 32.235 31.823 -0.208 0.000 1.012 172 V HN 0.621 nan 8.190 nan 0.000 0.452 173 W N 4.475 125.805 121.300 0.050 0.000 2.251 173 W HA 0.298 4.956 4.660 -0.003 0.000 0.327 173 W C 0.866 177.419 176.519 0.056 0.000 1.361 173 W CA -0.527 56.850 57.345 0.055 0.000 1.234 173 W CB 0.460 29.953 29.460 0.056 0.000 1.212 173 W HN 0.393 nan 8.180 nan 0.000 0.557 174 K N 2.567 123.172 120.400 0.342 0.000 2.219 174 K HA 0.030 4.348 4.320 -0.003 0.000 0.258 174 K C 1.332 178.031 176.600 0.165 0.000 1.008 174 K CA -0.560 55.853 56.287 0.210 0.000 0.928 174 K CB 0.778 33.387 32.500 0.181 0.000 0.983 174 K HN 0.446 nan 8.250 nan 0.000 0.484 175 K N 2.118 122.574 120.400 0.093 0.000 2.044 175 K HA -0.259 4.059 4.320 -0.003 0.000 0.210 175 K C 1.786 178.411 176.600 0.043 0.000 1.049 175 K CA 2.243 58.557 56.287 0.045 0.000 0.927 175 K CB 0.039 32.547 32.500 0.012 0.000 0.713 175 K HN 0.690 nan 8.250 nan 0.000 0.443 176 E N 0.230 120.459 120.200 0.049 0.000 2.118 176 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 176 E C 1.659 178.277 176.600 0.030 0.000 0.992 176 E CA 1.335 57.748 56.400 0.022 0.000 0.804 176 E CB -0.245 29.468 29.700 0.022 0.000 0.741 176 E HN 0.427 nan 8.360 nan 0.000 0.458 177 E N 1.040 121.312 120.200 0.121 0.000 2.047 177 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 177 E C 2.316 179.026 176.600 0.184 0.000 0.987 177 E CA 1.035 57.563 56.400 0.213 0.000 0.799 177 E CB -0.104 29.780 29.700 0.307 0.000 0.752 177 E HN 0.274 nan 8.360 nan 0.000 0.449 178 L N 0.704 122.013 121.223 0.144 0.000 2.083 178 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 178 L C 2.540 179.491 176.870 0.134 0.000 1.083 178 L CA 1.102 56.045 54.840 0.172 0.000 0.752 178 L CB -0.536 41.628 42.059 0.176 0.000 0.899 178 L HN 0.179 nan 8.230 nan 0.000 0.433 179 T N -0.517 114.051 114.554 0.023 0.000 2.746 179 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 179 T C 1.943 176.624 174.700 -0.032 0.000 1.039 179 T CA 1.131 63.207 62.100 -0.040 0.000 1.142 179 T CB -0.049 68.781 68.868 -0.063 0.000 0.866 179 T HN 0.254 nan 8.240 nan 0.000 0.444 180 K N 0.448 120.796 120.400 -0.087 0.000 2.097 180 K HA -0.035 4.283 4.320 -0.003 0.000 0.206 180 K C 2.237 178.830 176.600 -0.011 0.000 1.049 180 K CA 0.866 57.015 56.287 -0.230 0.000 0.933 180 K CB -0.412 31.648 32.500 -0.734 0.000 0.717 180 K HN 0.171 nan 8.250 nan 0.000 0.442 181 L N 0.940 122.314 121.223 0.251 0.000 2.017 181 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 181 L C 2.144 179.218 176.870 0.340 0.000 1.073 181 L CA 2.139 57.201 54.840 0.371 0.000 0.745 181 L CB -1.115 41.100 42.059 0.260 0.000 0.894 181 L HN 0.174 nan 8.230 nan 0.000 0.432 182 G N -1.526 107.476 108.800 0.338 0.000 2.440 182 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.218 182 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.218 182 G C 1.584 176.568 174.900 0.140 0.000 1.154 182 G CA 0.964 46.211 45.100 0.245 0.000 0.767 182 G HN 0.497 nan 8.290 nan 0.000 0.552 183 S N 0.375 116.125 115.700 0.085 0.000 2.370 183 S HA -0.045 4.423 4.470 -0.003 0.000 0.226 183 S C 2.294 176.975 174.600 0.135 0.000 1.033 183 S CA 0.965 59.199 58.200 0.057 0.000 1.011 183 S CB -0.247 62.955 63.200 0.005 0.000 0.852 183 S HN 0.330 nan 8.310 nan 0.000 0.457 184 L N 0.480 121.845 121.223 0.237 0.000 2.056 184 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 184 L C 2.554 179.739 176.870 0.525 0.000 1.078 184 L CA 0.841 55.941 54.840 0.434 0.000 0.749 184 L CB -0.657 41.662 42.059 0.433 0.000 0.901 184 L HN 0.413 nan 8.230 nan 0.000 0.433 185 C N -0.719 118.827 119.300 0.410 0.000 2.425 185 C HA -0.146 4.312 4.460 -0.003 0.000 0.277 185 C C 2.924 177.969 174.990 0.091 0.000 1.280 185 C CA 1.317 60.461 59.018 0.210 0.000 1.744 185 C CB -0.872 26.998 27.740 0.217 0.000 1.989 185 C HN 0.527 nan 8.230 nan 0.000 0.491 186 T N 0.499 115.106 114.554 0.088 0.000 2.777 186 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 186 T C 1.889 176.573 174.700 -0.026 0.000 1.040 186 T CA 1.522 63.628 62.100 0.009 0.000 1.141 186 T CB -0.230 68.632 68.868 -0.011 0.000 0.868 186 T HN 0.639 nan 8.240 nan 0.000 0.444 187 K N 0.025 120.413 120.400 -0.020 0.000 2.097 187 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 187 K C 1.107 177.492 176.600 -0.357 0.000 1.049 187 K CA 1.389 57.554 56.287 -0.202 0.000 0.933 187 K CB -0.107 32.244 32.500 -0.248 0.000 0.717 187 K HN 0.393 nan 8.250 nan 0.000 0.442 188 Y N 0.261 120.565 120.300 0.007 0.000 2.507 188 Y HA 0.186 4.733 4.550 -0.003 0.000 0.254 188 Y C -0.066 175.752 175.900 -0.136 0.000 1.171 188 Y CA -0.375 57.697 58.100 -0.047 0.000 1.238 188 Y CB 0.290 38.742 38.460 -0.014 0.000 1.148 188 Y HN 0.155 nan 8.280 nan 0.000 0.525 189 N N 0.860 119.539 118.700 -0.034 0.000 2.671 189 N HA -0.171 4.567 4.740 -0.003 0.000 0.261 189 N C -1.493 173.936 175.510 -0.135 0.000 1.053 189 N CA 0.367 53.372 53.050 -0.075 0.000 0.732 189 N CB -1.117 37.334 38.487 -0.061 0.000 0.887 189 N HN 0.031 nan 8.380 nan 0.000 0.546 190 V N 2.770 122.560 119.914 -0.206 0.000 2.427 190 V HA 0.450 4.568 4.120 -0.003 0.000 0.286 190 V C 1.242 177.214 176.094 -0.205 0.000 1.034 190 V CA -0.776 61.336 62.300 -0.313 0.000 0.893 190 V CB 1.478 32.891 31.823 -0.682 0.000 0.982 190 V HN 0.236 nan 8.190 nan 0.000 0.452 191 I N 4.373 124.823 120.570 -0.199 0.000 2.474 191 I HA 0.295 4.463 4.170 -0.003 0.000 0.287 191 I C -0.322 175.684 176.117 -0.185 0.000 1.048 191 I CA -0.219 60.953 61.300 -0.213 0.000 1.383 191 I CB 1.471 39.285 38.000 -0.311 0.000 1.412 191 I HN 0.278 nan 8.210 nan 0.000 0.531 192 V N 7.155 126.968 119.914 -0.167 0.000 2.417 192 V HA 0.270 4.388 4.120 -0.003 0.000 0.291 192 V C -0.058 175.938 176.094 -0.163 0.000 1.024 192 V CA -0.716 61.471 62.300 -0.189 0.000 0.861 192 V CB 1.787 33.440 31.823 -0.284 0.000 0.985 192 V HN 0.365 nan 8.190 nan 0.000 0.436 193 V N 4.618 124.443 119.914 -0.148 0.000 2.334 193 V HA 0.542 4.660 4.120 -0.003 0.000 0.267 193 V C 0.660 176.665 176.094 -0.149 0.000 1.040 193 V CA -0.385 61.852 62.300 -0.105 0.000 0.866 193 V CB 1.299 33.082 31.823 -0.066 0.000 1.019 193 V HN 0.960 nan 8.190 nan 0.000 0.468 194 A N 3.699 126.454 122.820 -0.109 0.000 2.391 194 A HA 0.416 4.734 4.320 -0.003 0.000 0.316 194 A C 0.132 177.690 177.584 -0.043 0.000 1.381 194 A CA -0.413 51.566 52.037 -0.096 0.000 0.998 194 A CB 0.005 18.981 19.000 -0.039 0.000 1.147 194 A HN 0.817 nan 8.150 nan 0.000 0.545 195 D N 2.713 123.070 120.400 -0.072 0.000 2.402 195 D HA 0.112 4.750 4.640 -0.003 0.000 0.235 195 D C 0.325 176.640 176.300 0.024 0.000 1.226 195 D CA 0.264 54.240 54.000 -0.040 0.000 0.918 195 D CB 0.326 41.064 40.800 -0.103 0.000 1.043 195 D HN 0.591 nan 8.370 nan 0.000 0.506 196 E N 3.391 123.612 120.200 0.035 0.000 2.585 196 E HA 0.096 4.444 4.350 -0.003 0.000 0.206 196 E C 1.558 178.140 176.600 -0.031 0.000 1.007 196 E CA -0.074 56.343 56.400 0.030 0.000 1.028 196 E CB 0.161 29.908 29.700 0.077 0.000 1.087 196 E HN 0.693 nan 8.360 nan 0.000 0.455 197 I N -1.585 118.937 120.570 -0.079 0.000 2.567 197 I HA -0.165 4.003 4.170 -0.003 0.000 0.257 197 I C 1.250 177.195 176.117 -0.286 0.000 1.184 197 I CA 1.186 62.385 61.300 -0.168 0.000 1.451 197 I CB -0.204 37.658 38.000 -0.230 0.000 1.089 197 I HN 0.123 nan 8.210 nan 0.000 0.441 198 H N 1.383 120.447 119.070 -0.010 0.000 2.538 198 H HA 0.213 4.767 4.556 -0.003 0.000 0.286 198 H C 2.126 177.416 175.328 -0.063 0.000 1.035 198 H CA 0.736 56.763 56.048 -0.035 0.000 1.169 198 H CB 0.173 29.858 29.762 -0.128 0.000 1.417 198 H HN 0.557 nan 8.280 nan 0.000 0.567 199 S N -0.323 115.340 115.700 -0.062 0.000 2.515 199 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 199 S C 1.091 175.738 174.600 0.079 0.000 0.987 199 S CA 0.576 58.593 58.200 -0.304 0.000 0.936 199 S CB 0.181 62.933 63.200 -0.747 0.000 0.766 199 S HN 0.166 nan 8.310 nan 0.000 0.528 200 D N 0.957 121.484 120.400 0.212 0.000 2.350 200 D HA 0.210 4.848 4.640 -0.003 0.000 0.213 200 D C -0.098 176.309 176.300 0.179 0.000 1.031 200 D CA 0.230 54.397 54.000 0.278 0.000 0.861 200 D CB 0.251 41.274 40.800 0.372 0.000 0.926 200 D HN 0.380 nan 8.370 nan 0.000 0.520 201 I N 2.588 123.254 120.570 0.161 0.000 2.412 201 I HA 0.236 4.404 4.170 -0.003 0.000 0.279 201 I C -0.396 175.807 176.117 0.142 0.000 1.063 201 I CA -0.412 60.991 61.300 0.171 0.000 1.193 201 I CB 0.667 38.817 38.000 0.250 0.000 1.370 201 I HN -0.254 nan 8.210 nan 0.000 0.479 202 I N 5.857 126.522 120.570 0.157 0.000 2.436 202 I HA 0.324 4.492 4.170 -0.003 0.000 0.289 202 I C 0.002 176.285 176.117 0.276 0.000 1.010 202 I CA -0.762 60.616 61.300 0.130 0.000 1.098 202 I CB 1.579 39.671 38.000 0.153 0.000 1.266 202 I HN 0.194 nan 8.210 nan 0.000 0.434 203 Y N 3.248 123.603 120.300 0.092 0.000 2.330 203 Y HA 0.229 4.777 4.550 -0.003 0.000 0.341 203 Y C 1.723 177.723 175.900 0.166 0.000 1.278 203 Y CA -0.673 57.502 58.100 0.124 0.000 1.453 203 Y CB 0.189 38.740 38.460 0.152 0.000 1.342 203 Y HN 0.713 nan 8.280 nan 0.000 0.590 204 A N 0.889 123.889 122.820 0.300 0.000 1.903 204 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 204 A C 1.425 179.088 177.584 0.131 0.000 1.191 204 A CA 2.262 54.412 52.037 0.189 0.000 0.638 204 A CB -0.600 18.512 19.000 0.187 0.000 0.823 204 A HN 0.777 nan 8.150 nan 0.000 0.451 205 D N -0.763 119.693 120.400 0.092 0.000 2.325 205 D HA 0.103 4.741 4.640 -0.003 0.000 0.234 205 D C -0.009 176.023 176.300 -0.447 0.000 1.122 205 D CA 0.293 54.199 54.000 -0.158 0.000 0.850 205 D CB -0.128 40.542 40.800 -0.217 0.000 0.921 205 D HN 0.600 nan 8.370 nan 0.000 0.513 206 H N -0.822 118.302 119.070 0.089 0.000 2.894 206 H HA 0.463 5.017 4.556 -0.003 0.000 0.368 206 H C -0.309 175.067 175.328 0.080 0.000 1.181 206 H CA -0.362 55.726 56.048 0.068 0.000 1.146 206 H CB 2.148 31.930 29.762 0.034 0.000 1.839 206 H HN -0.248 nan 8.280 nan 0.000 0.557 207 T N 0.730 115.406 114.554 0.204 0.000 2.921 207 T HA 0.101 4.449 4.350 -0.003 0.000 0.297 207 T C -0.777 174.034 174.700 0.185 0.000 1.013 207 T CA -0.730 61.472 62.100 0.172 0.000 0.990 207 T CB 1.465 70.402 68.868 0.115 0.000 1.023 207 T HN 0.518 nan 8.240 nan 0.000 0.447 208 H N 1.769 120.924 119.070 0.142 0.000 2.690 208 H HA 0.475 5.029 4.556 -0.003 0.000 0.314 208 H C -0.372 175.014 175.328 0.097 0.000 1.069 208 H CA 0.317 56.435 56.048 0.117 0.000 1.436 208 H CB 0.571 30.415 29.762 0.136 0.000 1.462 208 H HN 0.407 nan 8.280 nan 0.000 0.511 209 T N 9.085 123.313 114.554 -0.543 0.000 2.788 209 T HA 0.240 4.588 4.350 -0.003 0.000 0.296 209 T C -2.598 171.682 174.700 -0.699 0.000 1.009 209 T CA -1.456 60.383 62.100 -0.435 0.000 0.949 209 T CB 1.055 69.808 68.868 -0.191 0.000 0.946 209 T HN 0.558 nan 8.240 nan 0.000 0.453 210 P HA 0.057 nan 4.420 nan 0.000 0.263 210 P C 0.526 177.549 177.300 -0.461 0.000 1.195 210 P CA -0.265 62.496 63.100 -0.565 0.000 0.762 210 P CB 0.290 31.450 31.700 -0.901 0.000 0.799 211 F N 4.962 124.681 119.950 -0.386 0.000 2.120 211 F HA -0.291 4.234 4.527 -0.003 0.000 0.300 211 F C 2.089 177.690 175.800 -0.332 0.000 1.095 211 F CA 2.297 60.129 58.000 -0.280 0.000 1.249 211 F CB -0.602 38.291 39.000 -0.179 0.000 0.995 211 F HN 0.362 nan 8.300 nan 0.000 0.480 212 A N -0.707 121.896 122.820 -0.361 0.000 2.067 212 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 212 A C 2.237 179.527 177.584 -0.490 0.000 1.158 212 A CA 1.537 53.349 52.037 -0.374 0.000 0.661 212 A CB -1.214 17.686 19.000 -0.166 0.000 0.801 212 A HN 0.507 nan 8.150 nan 0.000 0.452 213 S N -0.500 114.702 115.700 -0.830 0.000 2.522 213 S HA 0.062 4.530 4.470 -0.003 0.000 0.227 213 S C 1.677 176.087 174.600 -0.316 0.000 0.986 213 S CA 0.760 58.543 58.200 -0.695 0.000 0.929 213 S CB -0.555 62.089 63.200 -0.927 0.000 0.769 213 S HN 0.462 nan 8.310 nan 0.000 0.529 214 L N 1.724 122.730 121.223 -0.361 0.000 2.141 214 L HA 0.084 4.422 4.340 -0.003 0.000 0.209 214 L C 1.098 177.853 176.870 -0.192 0.000 1.094 214 L CA 0.903 55.578 54.840 -0.274 0.000 0.763 214 L CB -0.416 41.425 42.059 -0.364 0.000 0.908 214 L HN 0.630 nan 8.230 nan 0.000 0.437 215 S N -3.384 112.200 115.700 -0.193 0.000 2.595 215 S HA 0.175 4.643 4.470 -0.003 0.000 0.270 215 S C 0.129 174.670 174.600 -0.099 0.000 1.145 215 S CA -0.908 57.219 58.200 -0.121 0.000 0.825 215 S CB 1.195 64.314 63.200 -0.135 0.000 1.107 215 S HN 0.076 nan 8.310 nan 0.000 0.461 216 E N 0.550 120.720 120.200 -0.051 0.000 2.118 216 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 216 E C 1.666 178.215 176.600 -0.085 0.000 0.992 216 E CA 1.615 57.989 56.400 -0.043 0.000 0.804 216 E CB -0.124 29.568 29.700 -0.012 0.000 0.741 216 E HN 0.752 nan 8.360 nan 0.000 0.458 217 E N 1.245 121.391 120.200 -0.091 0.000 2.058 217 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 217 E C 1.892 178.415 176.600 -0.129 0.000 0.997 217 E CA 1.233 57.574 56.400 -0.099 0.000 0.801 217 E CB -0.255 29.392 29.700 -0.089 0.000 0.746 217 E HN 0.232 nan 8.360 nan 0.000 0.450 218 L N -0.114 120.996 121.223 -0.189 0.000 2.109 218 L HA 0.016 4.354 4.340 -0.003 0.000 0.207 218 L C 2.600 179.352 176.870 -0.197 0.000 1.086 218 L CA 0.815 55.498 54.840 -0.262 0.000 0.760 218 L CB -0.696 41.012 42.059 -0.586 0.000 0.910 218 L HN 0.243 nan 8.230 nan 0.000 0.437 219 A N 0.508 123.217 122.820 -0.185 0.000 1.948 219 A HA -0.220 4.098 4.320 -0.003 0.000 0.220 219 A C 2.396 179.862 177.584 -0.196 0.000 1.177 219 A CA 1.907 53.848 52.037 -0.160 0.000 0.636 219 A CB -0.604 18.312 19.000 -0.140 0.000 0.815 219 A HN 0.416 nan 8.150 nan 0.000 0.449 220 A N -0.322 122.395 122.820 -0.172 0.000 2.206 220 A HA 0.062 4.380 4.320 -0.003 0.000 0.211 220 A C 1.784 179.272 177.584 -0.160 0.000 1.158 220 A CA 1.041 52.975 52.037 -0.172 0.000 0.761 220 A CB -0.297 18.625 19.000 -0.130 0.000 0.801 220 A HN 0.714 nan 8.150 nan 0.000 0.473 221 R N -1.642 118.776 120.500 -0.136 0.000 2.600 221 R HA 0.251 4.589 4.340 -0.003 0.000 0.392 221 R C -0.949 175.274 176.300 -0.130 0.000 1.032 221 R CA 0.027 56.042 56.100 -0.141 0.000 1.139 221 R CB -0.062 30.183 30.300 -0.092 0.000 1.400 221 R HN 0.075 nan 8.270 nan 0.000 0.566 222 T N 1.429 115.918 114.554 -0.109 0.000 2.848 222 T HA 0.481 4.829 4.350 -0.003 0.000 0.285 222 T C -0.807 173.833 174.700 -0.100 0.000 0.995 222 T CA -0.498 61.575 62.100 -0.046 0.000 0.970 222 T CB 1.817 70.755 68.868 0.116 0.000 0.976 222 T HN 0.022 nan 8.240 nan 0.000 0.441 223 I N 3.035 123.543 120.570 -0.103 0.000 2.307 223 I HA 0.291 4.458 4.170 -0.003 0.000 0.289 223 I C 0.521 176.620 176.117 -0.030 0.000 1.021 223 I CA -0.094 61.154 61.300 -0.087 0.000 1.224 223 I CB 1.253 39.222 38.000 -0.051 0.000 1.376 223 I HN 0.532 nan 8.210 nan 0.000 0.470 224 T N 5.341 119.909 114.554 0.023 0.000 2.749 224 T HA 0.443 4.791 4.350 -0.003 0.000 0.287 224 T C -0.063 174.683 174.700 0.076 0.000 0.970 224 T CA -0.346 61.809 62.100 0.091 0.000 0.980 224 T CB 0.481 69.497 68.868 0.247 0.000 0.924 224 T HN 0.540 nan 8.240 nan 0.000 0.456 228 P HA 0.128 nan 4.420 nan 0.000 0.261 228 P C 0.936 178.357 177.300 0.202 0.000 1.268 228 P CA 0.745 63.948 63.100 0.171 0.000 0.833 228 P CB 0.528 32.111 31.700 -0.194 0.000 1.231 229 S N 2.153 117.927 115.700 0.122 0.000 2.356 229 S HA -0.176 4.292 4.470 -0.003 0.000 0.223 229 S C 1.916 176.567 174.600 0.085 0.000 1.032 229 S CA 1.901 60.154 58.200 0.089 0.000 1.005 229 S CB -0.594 62.646 63.200 0.067 0.000 0.867 229 S HN 0.335 nan 8.310 nan 0.000 0.449 230 K N 2.564 123.017 120.400 0.087 0.000 2.057 230 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 230 K C 0.940 177.596 176.600 0.093 0.000 1.050 230 K CA 1.298 57.671 56.287 0.143 0.000 0.935 230 K CB -1.493 31.166 32.500 0.265 0.000 0.715 230 K HN 0.419 nan 8.250 nan 0.000 0.439 231 T N -1.880 112.702 114.554 0.047 0.000 2.918 231 T HA 0.257 4.605 4.350 -0.003 0.000 0.302 231 T C 0.034 174.666 174.700 -0.114 0.000 1.045 231 T CA -0.039 61.955 62.100 -0.177 0.000 1.114 231 T CB 0.036 68.613 68.868 -0.485 0.000 0.965 231 T HN 0.380 nan 8.240 nan 0.000 0.540 232 F N -0.390 119.679 119.950 0.198 0.000 2.619 232 F HA -0.265 4.260 4.527 -0.003 0.000 0.425 232 F C 1.104 176.819 175.800 -0.142 0.000 0.575 232 F CA 0.734 58.639 58.000 -0.159 0.000 1.289 232 F CB -2.728 36.111 39.000 -0.268 0.000 1.859 232 F HN 1.006 nan 8.300 nan 0.000 0.280 233 N N 0.474 119.238 118.700 0.106 0.000 2.727 233 N HA -0.235 4.503 4.740 -0.003 0.000 0.249 233 N C 0.233 175.742 175.510 -0.002 0.000 1.048 233 N CA 0.664 53.734 53.050 0.034 0.000 0.714 233 N CB -1.013 37.503 38.487 0.049 0.000 0.959 233 N HN 0.710 nan 8.380 nan 0.000 0.544 234 I N -3.939 116.636 120.570 0.009 0.000 3.569 234 I HA 0.451 4.619 4.170 -0.003 0.000 0.334 234 I C 1.408 177.521 176.117 -0.007 0.000 1.570 234 I CA -0.360 60.926 61.300 -0.024 0.000 1.082 234 I CB 0.406 38.372 38.000 -0.057 0.000 1.323 234 I HN 0.076 nan 8.210 nan 0.000 0.489 235 A N 1.717 124.541 122.820 0.007 0.000 1.978 235 A HA -0.047 4.271 4.320 -0.003 0.000 0.220 235 A C 2.233 179.826 177.584 0.015 0.000 1.170 235 A CA 1.916 53.967 52.037 0.022 0.000 0.636 235 A CB -1.061 17.957 19.000 0.030 0.000 0.810 235 A HN 0.626 nan 8.150 nan 0.000 0.448 236 G N -1.004 107.794 108.800 -0.003 0.000 2.559 236 G HA2 0.073 4.031 3.960 -0.003 0.000 0.216 236 G HA3 0.073 4.031 3.960 -0.003 0.000 0.216 236 G C 1.078 175.970 174.900 -0.012 0.000 1.126 236 G CA 0.773 45.867 45.100 -0.008 0.000 0.778 236 G HN 0.389 nan 8.290 nan 0.000 0.543 237 L N -0.341 120.872 121.223 -0.016 0.000 2.492 237 L HA 0.194 4.532 4.340 -0.003 0.000 0.223 237 L C 1.253 178.120 176.870 -0.006 0.000 1.132 237 L CA 0.257 55.088 54.840 -0.016 0.000 0.850 237 L CB -0.474 41.567 42.059 -0.030 0.000 0.966 237 L HN 0.343 nan 8.230 nan 0.000 0.454 238 Q N -0.741 119.068 119.800 0.014 0.000 2.459 238 Q HA -0.183 4.155 4.340 -0.003 0.000 0.322 238 Q C -0.039 175.981 176.000 0.034 0.000 1.427 238 Q CA 0.518 56.344 55.803 0.038 0.000 0.861 238 Q CB -1.701 27.066 28.738 0.048 0.000 1.137 238 Q HN 0.462 nan 8.270 nan 0.000 0.394 239 A N 1.010 123.854 122.820 0.040 0.000 2.304 239 A HA 0.782 5.100 4.320 -0.003 0.000 0.314 239 A C -0.166 177.501 177.584 0.139 0.000 1.187 239 A CA -0.209 51.861 52.037 0.055 0.000 0.810 239 A CB 1.343 20.348 19.000 0.008 0.000 1.183 239 A HN 0.254 nan 8.150 nan 0.000 0.487 240 S N 1.306 117.134 115.700 0.213 0.000 2.588 240 S HA 0.747 5.215 4.470 -0.003 0.000 0.275 240 S C -0.848 173.938 174.600 0.310 0.000 1.130 240 S CA -0.499 57.842 58.200 0.234 0.000 0.855 240 S CB 1.397 64.704 63.200 0.178 0.000 1.116 240 S HN 0.583 nan 8.310 nan 0.000 0.472 241 I N 1.967 122.674 120.570 0.227 0.000 2.465 241 I HA 0.440 4.608 4.170 -0.003 0.000 0.291 241 I C -1.160 174.976 176.117 0.032 0.000 1.014 241 I CA -0.747 60.618 61.300 0.108 0.000 1.093 241 I CB 1.427 39.483 38.000 0.093 0.000 1.267 241 I HN 0.417 nan 8.210 nan 0.000 0.431 242 I N 7.139 127.662 120.570 -0.078 0.000 2.362 242 I HA 0.442 4.610 4.170 -0.003 0.000 0.289 242 I C -0.174 175.860 176.117 -0.138 0.000 0.994 242 I CA -0.503 60.723 61.300 -0.124 0.000 1.158 242 I CB 1.447 39.281 38.000 -0.278 0.000 1.315 242 I HN 0.413 nan 8.210 nan 0.000 0.451 243 I N 7.152 127.700 120.570 -0.038 0.000 2.362 243 I HA 0.425 4.593 4.170 -0.003 0.000 0.289 243 I C -0.193 175.927 176.117 0.006 0.000 0.994 243 I CA -0.293 61.029 61.300 0.037 0.000 1.158 243 I CB 1.428 39.518 38.000 0.150 0.000 1.315 243 I HN 0.357 nan 8.210 nan 0.000 0.451 244 I N 8.309 128.850 120.570 -0.048 0.000 2.563 244 I HA 0.250 4.418 4.170 -0.003 0.000 0.276 244 I C -1.968 173.954 176.117 -0.324 0.000 1.074 244 I CA -1.402 59.801 61.300 -0.161 0.000 1.124 244 I CB 1.537 39.434 38.000 -0.173 0.000 1.225 244 I HN 0.311 nan 8.210 nan 0.000 0.482 245 P HA -0.130 nan 4.420 nan 0.000 0.218 245 P C 0.433 177.264 177.300 -0.782 0.000 1.149 245 P CA 1.097 63.291 63.100 -1.509 0.000 0.817 245 P CB 0.103 30.927 31.700 -1.460 0.000 0.785 246 N N 0.318 118.768 118.700 -0.418 0.000 2.420 246 N HA -0.054 4.684 4.740 -0.003 0.000 0.262 246 N C 1.007 176.444 175.510 -0.120 0.000 1.144 246 N CA 0.313 53.228 53.050 -0.225 0.000 0.952 246 N CB 0.426 38.804 38.487 -0.180 0.000 1.081 246 N HN 0.076 nan 8.380 nan 0.000 0.480 247 E N 3.770 123.934 120.200 -0.060 0.000 2.110 247 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 247 E C 1.342 177.961 176.600 0.032 0.000 0.988 247 E CA 1.119 57.524 56.400 0.008 0.000 0.804 247 E CB 0.193 29.914 29.700 0.035 0.000 0.745 247 E HN 0.626 nan 8.360 nan 0.000 0.458 248 K N 0.386 120.799 120.400 0.022 0.000 2.026 248 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 248 K C 2.260 178.925 176.600 0.109 0.000 1.048 248 K CA 1.232 57.550 56.287 0.051 0.000 0.929 248 K CB -0.085 32.434 32.500 0.032 0.000 0.713 248 K HN 0.176 nan 8.250 nan 0.000 0.439 249 L N 0.366 121.645 121.223 0.093 0.000 2.046 249 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 249 L C 2.841 179.902 176.870 0.319 0.000 1.077 249 L CA 1.346 56.320 54.840 0.223 0.000 0.747 249 L CB -0.479 41.545 42.059 -0.058 0.000 0.896 249 L HN 0.277 nan 8.230 nan 0.000 0.432 250 R N 0.130 120.720 120.500 0.151 0.000 2.081 250 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 250 R C 2.341 178.760 176.300 0.199 0.000 1.131 250 R CA 1.483 57.670 56.100 0.145 0.000 0.960 250 R CB -0.059 30.277 30.300 0.059 0.000 0.856 250 R HN 0.440 nan 8.270 nan 0.000 0.436 251 Q N -0.501 119.389 119.800 0.149 0.000 2.119 251 Q HA -0.106 4.232 4.340 -0.003 0.000 0.201 251 Q C 2.128 178.203 176.000 0.124 0.000 0.972 251 Q CA 1.398 57.274 55.803 0.121 0.000 0.847 251 Q CB -0.061 28.725 28.738 0.079 0.000 0.903 251 Q HN 0.422 nan 8.270 nan 0.000 0.433 252 A N 0.713 123.624 122.820 0.151 0.000 1.902 252 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 252 A C 1.867 179.453 177.584 0.004 0.000 1.181 252 A CA 1.120 53.203 52.037 0.075 0.000 0.623 252 A CB -0.806 18.268 19.000 0.124 0.000 0.818 252 A HN 0.436 nan 8.150 nan 0.000 0.443 253 F N 1.772 121.685 119.950 -0.062 0.000 2.102 253 F HA -0.209 4.315 4.527 -0.004 0.000 0.298 253 F C 2.782 178.557 175.800 -0.042 0.000 1.105 253 F CA 2.515 60.451 58.000 -0.107 0.000 1.239 253 F CB -0.370 38.664 39.000 0.055 0.000 0.991 253 F HN 0.346 nan 8.300 nan 0.000 0.474 254 T N -2.989 111.741 114.554 0.292 0.000 2.951 254 T HA -0.111 4.237 4.350 -0.003 0.000 0.268 254 T C 2.092 176.862 174.700 0.116 0.000 1.073 254 T CA 1.274 63.505 62.100 0.219 0.000 1.134 254 T CB -0.713 68.302 68.868 0.246 0.000 0.884 254 T HN 0.223 nan 8.240 nan 0.000 0.479 255 S N 1.355 117.095 115.700 0.068 0.000 2.382 255 S HA 0.018 4.486 4.470 -0.003 0.000 0.228 255 S C 1.946 176.567 174.600 0.036 0.000 1.027 255 S CA 0.883 59.121 58.200 0.063 0.000 0.991 255 S CB -0.373 62.843 63.200 0.026 0.000 0.823 255 S HN 0.392 nan 8.310 nan 0.000 0.469 256 I N 2.006 122.520 120.570 -0.094 0.000 2.202 256 I HA -0.157 4.011 4.170 -0.003 0.000 0.242 256 I C 2.500 178.534 176.117 -0.138 0.000 1.091 256 I CA 1.348 62.549 61.300 -0.164 0.000 1.368 256 I CB -1.582 36.222 38.000 -0.327 0.000 1.058 256 I HN 0.385 nan 8.210 nan 0.000 0.410 257 Q N -0.420 119.275 119.800 -0.175 0.000 2.112 257 Q HA -0.275 4.063 4.340 -0.003 0.000 0.206 257 Q C 2.301 178.361 176.000 0.100 0.000 0.987 257 Q CA 2.032 57.778 55.803 -0.095 0.000 0.858 257 Q CB -0.446 28.252 28.738 -0.066 0.000 0.905 257 Q HN 0.521 nan 8.270 nan 0.000 0.420 258 Y N 1.830 122.153 120.300 0.037 0.000 2.145 258 Y HA -0.228 4.320 4.550 -0.003 0.000 0.286 258 Y C 2.366 178.282 175.900 0.027 0.000 1.145 258 Y CA 2.017 60.156 58.100 0.065 0.000 1.148 258 Y CB -0.065 38.434 38.460 0.065 0.000 0.981 258 Y HN 0.027 nan 8.280 nan 0.000 0.507 259 R N 0.083 120.604 120.500 0.034 0.000 2.280 259 R HA -0.082 4.256 4.340 -0.003 0.000 0.207 259 R C 1.399 177.642 176.300 -0.095 0.000 1.043 259 R CA 1.477 57.546 56.100 -0.052 0.000 1.006 259 R CB -0.498 29.814 30.300 0.018 0.000 0.885 259 R HN 0.440 nan 8.270 nan 0.000 0.467 260 Q N 0.294 120.044 119.800 -0.084 0.000 2.403 260 Q HA 0.136 4.474 4.340 -0.003 0.000 0.203 260 Q C 0.454 176.399 176.000 -0.092 0.000 0.932 260 Q CA 0.429 56.186 55.803 -0.076 0.000 0.945 260 Q CB 0.899 29.594 28.738 -0.070 0.000 1.045 260 Q HN 0.702 nan 8.270 nan 0.000 0.511 261 G N 1.408 110.110 108.800 -0.164 0.000 2.136 261 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.242 261 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.242 261 G C -0.206 174.431 174.900 -0.438 0.000 0.989 261 G CA -0.194 44.749 45.100 -0.261 0.000 0.682 261 G HN 0.402 nan 8.290 nan 0.000 0.522 262 F N 2.142 121.883 119.950 -0.348 0.000 2.538 262 F HA 0.498 5.023 4.527 -0.003 0.000 0.371 262 F C 1.408 177.048 175.800 -0.267 0.000 1.087 262 F CA 0.133 57.964 58.000 -0.281 0.000 1.250 262 F CB 0.623 39.579 39.000 -0.074 0.000 1.110 262 F HN 0.202 nan 8.300 nan 0.000 0.570 263 H N 3.933 122.706 119.070 -0.496 0.000 2.874 263 H HA 0.406 4.960 4.556 -0.003 0.000 0.264 263 H C 1.121 176.184 175.328 -0.442 0.000 1.007 263 H CA 0.507 56.368 56.048 -0.311 0.000 1.207 263 H CB 0.315 30.005 29.762 -0.120 0.000 1.487 263 H HN 0.764 nan 8.280 nan 0.000 0.505 264 G N 0.521 108.688 108.800 -1.055 0.000 2.347 264 G HA2 0.000 3.958 3.960 -0.003 0.000 0.341 264 G HA3 0.000 3.958 3.960 -0.003 0.000 0.341 264 G C -1.181 173.470 174.900 -0.415 0.000 1.287 264 G CA -0.852 43.943 45.100 -0.508 0.000 0.984 264 G HN 0.072 nan 8.290 nan 0.000 0.526 265 L N 0.503 121.649 121.223 -0.129 0.000 2.456 265 L HA 0.394 4.732 4.340 -0.003 0.000 0.257 265 L C 1.227 177.934 176.870 -0.272 0.000 1.162 265 L CA -0.653 54.013 54.840 -0.291 0.000 0.808 265 L CB 0.722 42.365 42.059 -0.693 0.000 1.136 265 L HN 0.914 nan 8.230 nan 0.000 0.466 266 N N -0.207 118.364 118.700 -0.215 0.000 2.415 266 N HA 0.085 4.823 4.740 -0.003 0.000 0.248 266 N C 0.766 176.158 175.510 -0.196 0.000 1.271 266 N CA -0.342 52.625 53.050 -0.139 0.000 0.913 266 N CB 0.802 39.253 38.487 -0.060 0.000 1.129 266 N HN 0.543 nan 8.380 nan 0.000 0.444 267 I N -0.715 119.744 120.570 -0.184 0.000 2.185 267 I HA -0.325 3.843 4.170 -0.003 0.000 0.246 267 I C 1.095 177.026 176.117 -0.311 0.000 1.088 267 I CA 1.577 62.719 61.300 -0.264 0.000 1.347 267 I CB -0.347 37.304 38.000 -0.581 0.000 1.041 267 I HN 0.527 nan 8.210 nan 0.000 0.415 268 F N 0.291 120.188 119.950 -0.088 0.000 2.512 268 F HA 0.055 4.579 4.527 -0.004 0.000 0.296 268 F C 2.424 178.146 175.800 -0.129 0.000 1.110 268 F CA 0.696 58.634 58.000 -0.104 0.000 1.446 268 F CB -0.867 38.051 39.000 -0.137 0.000 1.092 268 F HN -0.035 nan 8.300 nan 0.000 0.554 269 A N -0.287 122.497 122.820 -0.061 0.000 1.883 269 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 269 A C 1.926 179.394 177.584 -0.194 0.000 1.186 269 A CA 1.684 53.615 52.037 -0.175 0.000 0.624 269 A CB -1.248 17.566 19.000 -0.310 0.000 0.822 269 A HN 0.369 nan 8.150 nan 0.000 0.444 270 Y N 0.669 120.907 120.300 -0.103 0.000 2.145 270 Y HA -0.155 4.393 4.550 -0.004 0.000 0.286 270 Y C 2.995 178.846 175.900 -0.083 0.000 1.145 270 Y CA 1.593 59.613 58.100 -0.133 0.000 1.148 270 Y CB -1.352 36.996 38.460 -0.187 0.000 0.981 270 Y HN 0.265 nan 8.280 nan 0.000 0.507 271 T N 0.427 115.033 114.554 0.086 0.000 2.635 271 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 271 T C 1.332 176.028 174.700 -0.007 0.000 1.040 271 T CA 0.992 63.121 62.100 0.049 0.000 1.156 271 T CB -0.899 68.030 68.868 0.102 0.000 0.863 271 T HN 0.365 nan 8.240 nan 0.000 0.430 275 S N 0.828 116.435 115.700 -0.155 0.000 2.387 275 S HA -0.004 4.464 4.470 -0.003 0.000 0.226 275 S C 1.862 176.235 174.600 -0.378 0.000 1.026 275 S CA 1.321 59.394 58.200 -0.213 0.000 0.972 275 S CB -0.070 63.001 63.200 -0.214 0.000 0.814 275 S HN 0.442 nan 8.310 nan 0.000 0.477 276 A N -0.194 122.257 122.820 -0.614 0.000 1.933 276 A HA 0.009 4.327 4.320 -0.003 0.000 0.218 276 A C 1.548 178.533 177.584 -0.998 0.000 1.175 276 A CA 1.282 52.620 52.037 -1.164 0.000 0.628 276 A CB -0.727 17.373 19.000 -1.499 0.000 0.814 276 A HN 0.684 nan 8.150 nan 0.000 0.444 277 Y N 0.065 120.050 120.300 -0.525 0.000 2.468 277 Y HA 0.111 4.659 4.550 -0.003 0.000 0.268 277 Y C 2.260 178.096 175.900 -0.107 0.000 1.177 277 Y CA 0.793 58.548 58.100 -0.576 0.000 1.265 277 Y CB 0.011 38.160 38.460 -0.518 0.000 1.103 277 Y HN 0.508 nan 8.280 nan 0.000 0.522 278 T N -5.081 109.489 114.554 0.027 0.000 3.115 278 T HA 0.123 4.471 4.350 -0.003 0.000 0.256 278 T C 1.100 175.851 174.700 0.085 0.000 0.970 278 T CA 0.107 62.269 62.100 0.104 0.000 1.010 278 T CB 0.087 68.990 68.868 0.058 0.000 1.151 278 T HN 0.181 nan 8.240 nan 0.000 0.479 279 E N -0.237 119.964 120.200 0.002 0.000 2.562 279 E HA 0.303 4.651 4.350 -0.003 0.000 0.214 279 E C 0.200 176.817 176.600 0.029 0.000 0.979 279 E CA -0.167 56.239 56.400 0.009 0.000 1.002 279 E CB 0.569 30.245 29.700 -0.039 0.000 1.048 279 E HN 0.444 nan 8.360 nan 0.000 0.488 280 C N 1.279 120.614 119.300 0.057 0.000 3.125 280 C HA 0.219 4.677 4.460 -0.003 0.000 0.284 280 C C 1.741 176.955 174.990 0.374 0.000 1.386 280 C CA -0.615 58.493 59.018 0.150 0.000 1.763 280 C CB -0.812 26.899 27.740 -0.047 0.000 2.377 280 C HN 0.406 nan 8.230 nan 0.000 0.620 281 N N 2.379 121.276 118.700 0.328 0.000 2.094 281 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 281 N C 1.103 176.775 175.510 0.270 0.000 1.023 281 N CA 1.748 54.998 53.050 0.333 0.000 0.857 281 N CB -0.160 38.479 38.487 0.254 0.000 1.013 281 N HN 0.530 nan 8.380 nan 0.000 0.426 282 D N -0.464 120.077 120.400 0.236 0.000 2.117 282 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 282 D C 1.724 178.152 176.300 0.213 0.000 0.982 282 D CA 0.473 54.589 54.000 0.194 0.000 0.828 282 D CB -0.468 40.428 40.800 0.160 0.000 0.967 282 D HN 0.372 nan 8.370 nan 0.000 0.464 283 W N 0.922 122.275 121.300 0.088 0.000 2.358 283 W HA -0.154 4.505 4.660 -0.003 0.000 0.303 283 W C 1.986 178.537 176.519 0.054 0.000 1.208 283 W CA 0.839 58.221 57.345 0.062 0.000 1.274 283 W CB -0.298 29.214 29.460 0.087 0.000 1.138 283 W HN -0.026 nan 8.180 nan 0.000 0.515 284 L N 1.639 123.096 121.223 0.391 0.000 2.017 284 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 284 L C 2.052 178.887 176.870 -0.058 0.000 1.073 284 L CA 2.148 57.091 54.840 0.172 0.000 0.745 284 L CB -1.474 40.791 42.059 0.344 0.000 0.894 284 L HN -0.042 nan 8.230 nan 0.000 0.432 285 N N 0.069 118.769 118.700 0.001 0.000 2.061 285 N HA -0.223 4.515 4.740 -0.003 0.000 0.193 285 N C 1.782 177.229 175.510 -0.106 0.000 1.030 285 N CA 1.771 54.763 53.050 -0.097 0.000 0.856 285 N CB -0.209 38.306 38.487 0.047 0.000 1.023 285 N HN 0.525 nan 8.380 nan 0.000 0.424 286 E N 0.138 120.310 120.200 -0.048 0.000 2.077 286 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 286 E C 1.898 178.366 176.600 -0.219 0.000 0.989 286 E CA 0.536 56.903 56.400 -0.055 0.000 0.800 286 E CB 0.020 29.623 29.700 -0.162 0.000 0.746 286 E HN 0.246 nan 8.360 nan 0.000 0.452 287 I N 0.950 121.215 120.570 -0.508 0.000 2.226 287 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 287 I C 2.387 178.374 176.117 -0.218 0.000 1.100 287 I CA 1.306 62.260 61.300 -0.577 0.000 1.374 287 I CB -0.881 36.588 38.000 -0.886 0.000 1.057 287 I HN 0.110 nan 8.210 nan 0.000 0.413 288 R N -0.171 120.207 120.500 -0.203 0.000 2.083 288 R HA -0.209 4.129 4.340 -0.003 0.000 0.237 288 R C 2.351 178.573 176.300 -0.129 0.000 1.137 288 R CA 1.618 57.627 56.100 -0.151 0.000 0.951 288 R CB -0.395 29.741 30.300 -0.273 0.000 0.851 288 R HN 0.189 nan 8.270 nan 0.000 0.434 289 F N -0.803 119.121 119.950 -0.043 0.000 2.134 289 F HA -0.205 4.320 4.527 -0.003 0.000 0.299 289 F C 2.230 177.992 175.800 -0.063 0.000 1.097 289 F CA 0.999 58.967 58.000 -0.054 0.000 1.264 289 F CB -0.910 38.067 39.000 -0.037 0.000 1.001 289 F HN 0.060 nan 8.300 nan 0.000 0.479 290 Y N 0.461 120.779 120.300 0.030 0.000 2.181 290 Y HA -0.220 4.328 4.550 -0.003 0.000 0.288 290 Y C 2.309 178.210 175.900 0.001 0.000 1.146 290 Y CA 1.325 59.409 58.100 -0.027 0.000 1.164 290 Y CB -0.204 38.168 38.460 -0.147 0.000 0.982 290 Y HN -0.121 nan 8.280 nan 0.000 0.515 291 I N 0.442 121.108 120.570 0.160 0.000 2.179 291 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 291 I C 2.378 178.418 176.117 -0.129 0.000 1.088 291 I CA 1.807 63.181 61.300 0.124 0.000 1.357 291 I CB -1.587 36.535 38.000 0.202 0.000 1.051 291 I HN 0.367 nan 8.210 nan 0.000 0.409 292 E N 0.979 120.956 120.200 -0.372 0.000 2.110 292 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 292 E C 1.691 178.120 176.600 -0.285 0.000 0.988 292 E CA 1.427 57.398 56.400 -0.715 0.000 0.804 292 E CB 0.102 29.370 29.700 -0.719 0.000 0.745 292 E HN 0.359 nan 8.360 nan 0.000 0.458 293 D N 0.281 120.583 120.400 -0.162 0.000 2.117 293 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 293 D C 1.668 177.936 176.300 -0.054 0.000 0.987 293 D CA 0.741 54.674 54.000 -0.112 0.000 0.829 293 D CB -0.361 40.332 40.800 -0.178 0.000 0.961 293 D HN 0.167 nan 8.370 nan 0.000 0.460 294 N N 0.588 119.245 118.700 -0.071 0.000 2.104 294 N HA -0.113 4.625 4.740 -0.003 0.000 0.190 294 N C 1.664 177.255 175.510 0.135 0.000 1.024 294 N CA 1.296 54.392 53.050 0.076 0.000 0.853 294 N CB -0.380 38.170 38.487 0.105 0.000 1.008 294 N HN 0.131 nan 8.380 nan 0.000 0.424 295 A N 1.258 124.120 122.820 0.069 0.000 1.902 295 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 295 A C 2.100 179.741 177.584 0.096 0.000 1.181 295 A CA 1.359 53.458 52.037 0.104 0.000 0.623 295 A CB -0.334 18.753 19.000 0.144 0.000 0.818 295 A HN 0.257 nan 8.150 nan 0.000 0.443 296 K N -1.424 119.023 120.400 0.078 0.000 2.026 296 K HA -0.134 4.184 4.320 -0.003 0.000 0.208 296 K C 1.841 178.524 176.600 0.138 0.000 1.048 296 K CA 1.581 57.925 56.287 0.095 0.000 0.929 296 K CB -0.410 32.134 32.500 0.074 0.000 0.713 296 K HN 0.509 nan 8.250 nan 0.000 0.439 297 F N 2.020 121.988 119.950 0.030 0.000 2.095 297 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 297 F C 2.188 178.056 175.800 0.114 0.000 1.104 297 F CA 1.399 59.436 58.000 0.061 0.000 1.232 297 F CB -0.663 38.353 39.000 0.027 0.000 0.987 297 F HN -0.027 nan 8.300 nan 0.000 0.475 298 A N -0.422 122.251 122.820 -0.246 0.000 1.902 298 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 298 A C 2.393 179.898 177.584 -0.130 0.000 1.181 298 A CA 1.756 53.599 52.037 -0.324 0.000 0.623 298 A CB -1.666 17.277 19.000 -0.096 0.000 0.818 298 A HN 0.583 nan 8.150 nan 0.000 0.443 299 C N -0.683 118.601 119.300 -0.026 0.000 2.446 299 C HA -0.058 4.400 4.460 -0.003 0.000 0.277 299 C C 2.644 177.635 174.990 0.001 0.000 1.275 299 C CA 1.057 60.084 59.018 0.015 0.000 1.727 299 C CB -1.225 26.546 27.740 0.052 0.000 2.010 299 C HN 0.662 nan 8.230 nan 0.000 0.486 300 E N -0.703 119.498 120.200 0.002 0.000 2.077 300 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 300 E C 1.841 178.421 176.600 -0.034 0.000 0.989 300 E CA 1.325 57.724 56.400 -0.001 0.000 0.800 300 E CB -0.303 29.432 29.700 0.058 0.000 0.746 300 E HN 0.827 nan 8.360 nan 0.000 0.452 301 Y N 1.218 121.401 120.300 -0.194 0.000 2.145 301 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 301 Y C 2.072 177.933 175.900 -0.065 0.000 1.145 301 Y CA 1.432 59.452 58.100 -0.133 0.000 1.148 301 Y CB -0.010 38.226 38.460 -0.372 0.000 0.981 301 Y HN -0.056 nan 8.280 nan 0.000 0.507 302 I N 0.272 120.930 120.570 0.146 0.000 2.179 302 I HA -0.325 3.843 4.170 -0.003 0.000 0.242 302 I C 2.538 178.652 176.117 -0.005 0.000 1.088 302 I CA 1.734 63.096 61.300 0.104 0.000 1.357 302 I CB -0.438 37.604 38.000 0.070 0.000 1.051 302 I HN 0.152 nan 8.210 nan 0.000 0.409 303 K N 0.816 121.191 120.400 -0.042 0.000 2.032 303 K HA -0.243 4.075 4.320 -0.003 0.000 0.209 303 K C 1.607 178.120 176.600 -0.145 0.000 1.048 303 K CA 2.086 58.329 56.287 -0.073 0.000 0.927 303 K CB -0.017 32.449 32.500 -0.057 0.000 0.712 303 K HN 0.240 nan 8.250 nan 0.000 0.441 304 D N -0.806 119.431 120.400 -0.272 0.000 2.162 304 D HA -0.076 4.562 4.640 -0.003 0.000 0.203 304 D C 1.488 177.441 176.300 -0.578 0.000 0.967 304 D CA 1.078 54.780 54.000 -0.496 0.000 0.840 304 D CB 0.130 40.461 40.800 -0.781 0.000 0.972 304 D HN 0.396 nan 8.370 nan 0.000 0.482 305 H N -1.217 117.719 119.070 -0.223 0.000 3.241 305 H HA 0.335 4.889 4.556 -0.003 0.000 0.260 305 H C 0.399 175.684 175.328 -0.071 0.000 1.084 305 H CA 0.071 55.982 56.048 -0.230 0.000 1.203 305 H CB 1.672 31.093 29.762 -0.567 0.000 1.524 305 H HN 0.069 nan 8.280 nan 0.000 0.521 306 I N 3.247 123.858 120.570 0.068 0.000 2.833 306 I HA 0.166 4.334 4.170 -0.003 0.000 0.286 306 I C -1.962 174.176 176.117 0.034 0.000 1.287 306 I CA -1.385 59.975 61.300 0.101 0.000 1.046 306 I CB 1.821 39.928 38.000 0.178 0.000 1.612 306 I HN -0.175 nan 8.210 nan 0.000 0.585 307 P HA -0.105 nan 4.420 nan 0.000 0.226 307 P C 1.502 178.782 177.300 -0.034 0.000 1.153 307 P CA 1.177 64.264 63.100 -0.021 0.000 0.777 307 P CB -0.099 31.588 31.700 -0.022 0.000 0.794 308 T N -3.273 111.263 114.554 -0.031 0.000 3.072 308 T HA 0.068 4.416 4.350 -0.003 0.000 0.266 308 T C 0.866 175.481 174.700 -0.141 0.000 1.127 308 T CA 0.378 62.432 62.100 -0.077 0.000 1.107 308 T CB -0.509 68.317 68.868 -0.069 0.000 0.910 308 T HN -0.003 nan 8.240 nan 0.000 0.513 309 L N 1.434 122.590 121.223 -0.112 0.000 2.313 309 L HA 0.699 5.037 4.340 -0.003 0.000 0.268 309 L C -0.033 176.776 176.870 -0.101 0.000 1.010 309 L CA -1.128 53.622 54.840 -0.151 0.000 0.814 309 L CB 2.068 44.058 42.059 -0.114 0.000 1.304 309 L HN 0.252 nan 8.230 nan 0.000 0.441 310 S N 0.161 115.791 115.700 -0.115 0.000 2.564 310 S HA 0.840 5.308 4.470 -0.003 0.000 0.274 310 S C -1.003 173.575 174.600 -0.038 0.000 1.124 310 S CA -0.688 57.473 58.200 -0.065 0.000 0.869 310 S CB 2.319 65.481 63.200 -0.064 0.000 1.105 310 S HN 0.485 nan 8.310 nan 0.000 0.472 314 P HA 0.341 nan 4.420 nan 0.000 0.276 314 P C -0.273 176.863 177.300 -0.273 0.000 1.252 314 P CA -0.153 62.894 63.100 -0.089 0.000 0.802 314 P CB 0.885 32.553 31.700 -0.054 0.000 1.035 315 E N -0.612 119.218 120.200 -0.616 0.000 2.511 315 E HA 0.360 4.708 4.350 -0.003 0.000 0.209 315 E C 0.776 176.641 176.600 -1.225 0.000 0.986 315 E CA -0.203 55.645 56.400 -0.921 0.000 0.974 315 E CB 0.711 29.737 29.700 -1.123 0.000 1.030 315 E HN 0.689 nan 8.360 nan 0.000 0.490 316 G N -0.046 107.986 108.800 -1.279 0.000 2.488 316 G HA2 0.375 4.333 3.960 -0.003 0.000 0.301 316 G HA3 0.375 4.333 3.960 -0.003 0.000 0.301 316 G C -0.461 174.125 174.900 -0.522 0.000 1.339 316 G CA -0.058 44.439 45.100 -1.005 0.000 0.803 316 G HN 0.016 nan 8.290 nan 0.000 0.482 317 S N -2.509 113.094 115.700 -0.162 0.000 3.443 317 S HA -0.164 4.304 4.470 -0.003 0.000 0.635 317 S C 0.240 174.867 174.600 0.046 0.000 2.555 317 S CA 1.915 60.036 58.200 -0.132 0.000 2.778 317 S CB -1.147 61.746 63.200 -0.511 0.000 0.331 317 S HN 2.122 nan 8.310 nan 0.000 1.765 318 F N 0.006 119.963 119.950 0.012 0.000 2.810 318 F HA 0.653 5.178 4.527 -0.003 0.000 0.353 318 F C -0.217 175.577 175.800 -0.011 0.000 1.227 318 F CA -0.820 57.213 58.000 0.055 0.000 1.210 318 F CB -0.094 38.931 39.000 0.042 0.000 1.039 318 F HN 0.318 nan 8.300 nan 0.000 0.509 319 L N 1.842 122.983 121.223 -0.136 0.000 2.346 319 L HA 0.658 4.996 4.340 -0.003 0.000 0.274 319 L C -1.116 175.833 176.870 0.132 0.000 1.007 319 L CA -1.255 53.580 54.840 -0.009 0.000 0.818 319 L CB 2.318 44.318 42.059 -0.099 0.000 1.284 319 L HN 0.078 nan 8.230 nan 0.000 0.424 320 L N 2.228 123.606 121.223 0.258 0.000 2.329 320 L HA 0.481 4.819 4.340 -0.003 0.000 0.279 320 L C -1.329 175.780 176.870 0.399 0.000 1.014 320 L CA -0.028 54.971 54.840 0.264 0.000 0.814 320 L CB 1.996 44.175 42.059 0.200 0.000 1.257 320 L HN 0.527 nan 8.230 nan 0.000 0.424 321 W N 7.461 128.810 121.300 0.082 0.000 2.424 321 W HA 0.513 5.170 4.660 -0.004 0.000 0.318 321 W C -1.404 175.191 176.519 0.127 0.000 1.016 321 W CA -0.709 56.681 57.345 0.075 0.000 1.268 321 W CB 1.485 30.956 29.460 0.018 0.000 1.297 321 W HN 0.336 nan 8.180 nan 0.000 0.428 322 I N 4.900 125.390 120.570 -0.133 0.000 2.362 322 I HA 0.068 4.236 4.170 -0.003 0.000 0.289 322 I C 0.061 175.939 176.117 -0.398 0.000 0.994 322 I CA -0.401 60.806 61.300 -0.155 0.000 1.158 322 I CB 1.448 39.375 38.000 -0.121 0.000 1.315 322 I HN 0.201 nan 8.210 nan 0.000 0.451 323 D N 5.590 125.746 120.400 -0.407 0.000 2.316 323 D HA 0.174 4.811 4.640 -0.003 0.000 0.245 323 D C 0.083 176.061 176.300 -0.536 0.000 1.171 323 D CA -0.240 53.288 54.000 -0.788 0.000 0.856 323 D CB 1.119 41.637 40.800 -0.469 0.000 1.090 323 D HN 0.532 nan 8.370 nan 0.000 0.476 324 C N 2.570 121.522 119.300 -0.580 0.000 2.884 324 C HA 0.054 4.512 4.460 -0.003 0.000 0.287 324 C C 2.339 177.103 174.990 -0.377 0.000 1.310 324 C CA 0.181 58.904 59.018 -0.492 0.000 1.725 324 C CB -1.528 25.905 27.740 -0.512 0.000 2.060 324 C HN 0.732 nan 8.230 nan 0.000 0.618 325 S N 2.021 117.527 115.700 -0.324 0.000 2.400 325 S HA -0.161 4.307 4.470 -0.003 0.000 0.232 325 S C 1.953 176.453 174.600 -0.168 0.000 1.025 325 S CA 1.442 59.519 58.200 -0.205 0.000 0.993 325 S CB -0.390 62.721 63.200 -0.149 0.000 0.808 325 S HN 0.642 nan 8.310 nan 0.000 0.478 326 A N 1.369 124.080 122.820 -0.181 0.000 2.125 326 A HA 0.202 4.520 4.320 -0.003 0.000 0.219 326 A C 2.142 179.643 177.584 -0.138 0.000 1.156 326 A CA 1.083 53.036 52.037 -0.140 0.000 0.671 326 A CB -0.693 18.227 19.000 -0.133 0.000 0.794 326 A HN 0.588 nan 8.150 nan 0.000 0.459 327 L N -1.809 119.302 121.223 -0.187 0.000 2.446 327 L HA 0.035 4.373 4.340 -0.003 0.000 0.219 327 L C 0.147 176.954 176.870 -0.105 0.000 1.116 327 L CA 0.144 54.888 54.840 -0.161 0.000 0.844 327 L CB -0.464 41.439 42.059 -0.259 0.000 0.970 327 L HN 0.391 nan 8.230 nan 0.000 0.457 328 N N 0.831 119.468 118.700 -0.105 0.000 2.705 328 N HA -0.188 4.550 4.740 -0.003 0.000 0.255 328 N C -0.920 174.557 175.510 -0.056 0.000 1.008 328 N CA 0.567 53.574 53.050 -0.072 0.000 0.742 328 N CB -1.134 37.321 38.487 -0.053 0.000 0.906 328 N HN 0.226 nan 8.380 nan 0.000 0.541 329 L N -0.280 120.903 121.223 -0.066 0.000 2.331 329 L HA 0.514 4.852 4.340 -0.003 0.000 0.275 329 L C 0.918 177.766 176.870 -0.038 0.000 1.022 329 L CA -0.983 53.833 54.840 -0.039 0.000 0.812 329 L CB 1.563 43.608 42.059 -0.024 0.000 1.257 329 L HN 0.285 nan 8.230 nan 0.000 0.435 330 S N 0.376 116.063 115.700 -0.023 0.000 2.600 330 S HA 0.028 4.496 4.470 -0.003 0.000 0.265 330 S C 0.742 175.330 174.600 -0.020 0.000 1.325 330 S CA -0.317 57.870 58.200 -0.021 0.000 1.002 330 S CB 1.264 64.455 63.200 -0.015 0.000 0.921 330 S HN 0.785 nan 8.310 nan 0.000 0.554 331 Q N 0.612 120.400 119.800 -0.021 0.000 2.077 331 Q HA -0.246 4.092 4.340 -0.003 0.000 0.206 331 Q C 1.017 177.010 176.000 -0.013 0.000 0.989 331 Q CA 2.303 58.093 55.803 -0.020 0.000 0.853 331 Q CB -0.387 28.341 28.738 -0.017 0.000 0.907 331 Q HN 0.843 nan 8.270 nan 0.000 0.418 332 D N 0.277 120.671 120.400 -0.011 0.000 2.104 332 D HA -0.172 4.466 4.640 -0.003 0.000 0.194 332 D C 1.747 178.045 176.300 -0.005 0.000 0.994 332 D CA 1.508 55.503 54.000 -0.008 0.000 0.830 332 D CB -0.175 40.620 40.800 -0.009 0.000 0.959 332 D HN 0.442 nan 8.370 nan 0.000 0.452 333 E N 0.220 120.419 120.200 -0.002 0.000 2.077 333 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 333 E C 2.185 178.798 176.600 0.022 0.000 0.989 333 E CA 0.560 56.963 56.400 0.005 0.000 0.800 333 E CB 0.050 29.753 29.700 0.005 0.000 0.746 333 E HN 0.129 nan 8.360 nan 0.000 0.452 334 R N 0.473 120.992 120.500 0.031 0.000 2.073 334 R HA -0.130 4.208 4.340 -0.003 0.000 0.234 334 R C 2.128 178.463 176.300 0.058 0.000 1.134 334 R CA 1.875 58.024 56.100 0.083 0.000 0.952 334 R CB -0.289 30.042 30.300 0.051 0.000 0.850 334 R HN 0.099 nan 8.270 nan 0.000 0.433 335 T N 1.056 115.620 114.554 0.015 0.000 2.746 335 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 335 T C 1.688 176.375 174.700 -0.022 0.000 1.039 335 T CA 1.529 63.625 62.100 -0.007 0.000 1.142 335 T CB -0.126 68.734 68.868 -0.014 0.000 0.866 335 T HN 0.309 nan 8.240 nan 0.000 0.444 336 K N 0.268 120.658 120.400 -0.017 0.000 2.057 336 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 336 K C 2.229 178.804 176.600 -0.042 0.000 1.049 336 K CA 0.997 57.268 56.287 -0.026 0.000 0.931 336 K CB -0.276 32.213 32.500 -0.018 0.000 0.714 336 K HN 0.151 nan 8.250 nan 0.000 0.440 337 L N 1.416 122.615 121.223 -0.039 0.000 2.056 337 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 337 L C 1.978 178.760 176.870 -0.147 0.000 1.078 337 L CA 1.390 56.182 54.840 -0.079 0.000 0.749 337 L CB -0.319 41.711 42.059 -0.049 0.000 0.901 337 L HN 0.192 nan 8.230 nan 0.000 0.433 338 L N -0.446 120.691 121.223 -0.143 0.000 1.989 338 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 338 L C 2.608 179.393 176.870 -0.143 0.000 1.071 338 L CA 2.034 56.765 54.840 -0.182 0.000 0.749 338 L CB -0.713 41.278 42.059 -0.113 0.000 0.890 338 L HN 0.469 nan 8.230 nan 0.000 0.431 339 E N -0.434 119.704 120.200 -0.102 0.000 2.230 339 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 339 E C 1.608 178.158 176.600 -0.082 0.000 0.987 339 E CA 0.799 57.141 56.400 -0.097 0.000 0.841 339 E CB -0.076 29.577 29.700 -0.079 0.000 0.783 339 E HN 0.580 nan 8.360 nan 0.000 0.481 340 E N 1.033 121.190 120.200 -0.071 0.000 2.127 340 E HA -0.010 4.338 4.350 -0.003 0.000 0.191 340 E C 1.967 178.538 176.600 -0.048 0.000 0.964 340 E CA 0.494 56.861 56.400 -0.055 0.000 0.832 340 E CB 0.166 29.838 29.700 -0.047 0.000 0.790 340 E HN 0.094 nan 8.360 nan 0.000 0.465 341 K N 0.159 120.525 120.400 -0.057 0.000 2.242 341 K HA 0.027 4.345 4.320 -0.003 0.000 0.200 341 K C 1.775 178.415 176.600 0.066 0.000 1.050 341 K CA 0.798 57.076 56.287 -0.016 0.000 0.981 341 K CB 0.420 32.871 32.500 -0.082 0.000 0.795 341 K HN 0.111 nan 8.250 nan 0.000 0.477 342 G N 0.068 108.830 108.800 -0.062 0.000 2.921 342 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.213 342 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.213 342 G C -0.055 174.701 174.900 -0.239 0.000 1.143 342 G CA -0.249 44.770 45.100 -0.135 0.000 0.764 342 G HN 0.174 nan 8.290 nan 0.000 0.542 343 K N -0.579 119.733 120.400 -0.146 0.000 3.071 343 K HA -0.184 4.134 4.320 -0.003 0.000 0.262 343 K C -0.431 176.052 176.600 -0.195 0.000 0.977 343 K CA 0.327 56.524 56.287 -0.149 0.000 0.721 343 K CB -1.527 30.909 32.500 -0.106 0.000 1.293 343 K HN 0.494 nan 8.250 nan 0.000 0.475 344 I N 0.122 120.580 120.570 -0.188 0.000 2.647 344 I HA 0.399 4.567 4.170 -0.003 0.000 0.295 344 I C -0.775 175.254 176.117 -0.146 0.000 1.078 344 I CA -1.210 59.986 61.300 -0.174 0.000 1.048 344 I CB 1.087 38.987 38.000 -0.166 0.000 1.239 344 I HN -0.060 nan 8.210 nan 0.000 0.421 345 I N 8.347 128.824 120.570 -0.155 0.000 2.330 345 I HA 0.340 4.508 4.170 -0.003 0.000 0.289 345 I C 0.131 176.259 176.117 0.018 0.000 1.001 345 I CA -0.413 60.827 61.300 -0.101 0.000 1.193 345 I CB 1.087 38.968 38.000 -0.199 0.000 1.345 345 I HN 0.325 nan 8.210 nan 0.000 0.461 346 V N 3.462 123.387 119.914 0.019 0.000 3.166 346 V HA 0.660 4.778 4.120 -0.003 0.000 0.317 346 V C -0.174 175.898 176.094 -0.037 0.000 1.136 346 V CA -0.912 61.423 62.300 0.058 0.000 1.035 346 V CB 2.058 33.890 31.823 0.015 0.000 1.110 346 V HN 0.683 nan 8.190 nan 0.000 0.450 347 E N 3.133 123.207 120.200 -0.210 0.000 2.194 347 E HA 0.469 4.817 4.350 -0.003 0.000 0.284 347 E C -2.539 173.849 176.600 -0.354 0.000 1.035 347 E CA -2.208 53.870 56.400 -0.537 0.000 0.836 347 E CB 1.108 29.820 29.700 -1.646 0.000 1.070 347 E HN 0.716 nan 8.360 nan 0.000 0.401 348 P HA 0.146 nan 4.420 nan 0.000 0.279 348 P C 0.229 177.489 177.300 -0.066 0.000 1.239 348 P CA -0.238 62.781 63.100 -0.135 0.000 0.789 348 P CB 1.644 33.314 31.700 -0.050 0.000 0.933 349 G N 2.324 111.038 108.800 -0.144 0.000 2.777 349 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.211 349 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.211 349 G C 1.163 176.239 174.900 0.293 0.000 1.149 349 G CA 0.154 45.277 45.100 0.039 0.000 0.785 349 G HN 0.375 nan 8.290 nan 0.000 0.536 350 E N 0.533 120.824 120.200 0.152 0.000 2.118 350 E HA -0.097 4.251 4.350 -0.003 0.000 0.195 350 E C 2.153 178.833 176.600 0.135 0.000 0.992 350 E CA 0.877 57.348 56.400 0.118 0.000 0.804 350 E CB -0.053 29.673 29.700 0.044 0.000 0.741 350 E HN 0.447 nan 8.360 nan 0.000 0.458 351 K N -0.503 119.993 120.400 0.161 0.000 2.525 351 K HA -0.057 4.261 4.320 -0.003 0.000 0.192 351 K C 0.614 177.236 176.600 0.037 0.000 1.029 351 K CA 0.340 56.646 56.287 0.031 0.000 1.029 351 K CB 0.030 32.508 32.500 -0.038 0.000 0.814 351 K HN 0.254 nan 8.250 nan 0.000 0.503 352 Y N 0.145 120.517 120.300 0.119 0.000 2.529 352 Y HA 0.060 4.608 4.550 -0.003 0.000 0.290 352 Y C 1.338 177.399 175.900 0.268 0.000 1.177 352 Y CA 0.248 58.497 58.100 0.247 0.000 1.305 352 Y CB 0.466 39.049 38.460 0.205 0.000 1.047 352 Y HN 0.299 nan 8.280 nan 0.000 0.522 353 G N 0.758 109.661 108.800 0.171 0.000 2.615 353 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 353 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 353 G C -0.957 174.028 174.900 0.143 0.000 1.339 353 G CA -0.597 44.545 45.100 0.071 0.000 0.884 353 G HN 0.123 nan 8.290 nan 0.000 0.559 354 L N 1.589 122.882 121.223 0.117 0.000 2.499 354 L HA 0.470 4.808 4.340 -0.003 0.000 0.273 354 L C 1.750 178.683 176.870 0.105 0.000 1.195 354 L CA 2.421 57.315 54.840 0.090 0.000 0.882 354 L CB 0.518 42.609 42.059 0.053 0.000 1.133 354 L HN 2.671 nan 8.230 nan 0.000 0.483 355 G N 2.708 111.566 108.800 0.097 0.000 2.213 355 G HA2 -0.237 3.720 3.960 -0.003 0.000 0.226 355 G HA3 -0.237 3.720 3.960 -0.003 0.000 0.226 355 G C 0.749 175.649 174.900 -0.001 0.000 0.992 355 G CA 0.246 45.387 45.100 0.069 0.000 0.632 355 G HN 1.226 nan 8.290 nan 0.000 0.511 356 G N 0.520 109.407 108.800 0.145 0.000 2.762 356 G HA2 0.364 4.322 3.960 -0.003 0.000 0.209 356 G HA3 0.364 4.322 3.960 -0.003 0.000 0.209 356 G C 0.670 175.680 174.900 0.184 0.000 1.134 356 G CA 0.850 46.109 45.100 0.266 0.000 0.781 356 G HN 0.844 nan 8.290 nan 0.000 0.528 357 E N 1.711 122.007 120.200 0.159 0.000 2.465 357 E HA -0.023 4.325 4.350 -0.003 0.000 0.260 357 E C -0.235 176.459 176.600 0.156 0.000 0.980 357 E CA 0.357 56.828 56.400 0.119 0.000 0.927 357 E CB 0.283 30.032 29.700 0.081 0.000 0.934 357 E HN 0.563 nan 8.360 nan 0.000 0.459 358 E N 0.732 120.948 120.200 0.027 0.000 2.883 358 E HA -0.258 4.090 4.350 -0.003 0.000 0.271 358 E C -0.741 175.722 176.600 -0.228 0.000 1.049 358 E CA 1.046 57.393 56.400 -0.087 0.000 0.817 358 E CB -1.516 28.122 29.700 -0.104 0.000 1.407 358 E HN 0.643 nan 8.360 nan 0.000 0.434 359 H N -0.576 118.300 119.070 -0.323 0.000 2.670 359 H HA 0.690 5.244 4.556 -0.003 0.000 0.361 359 H C 0.444 175.310 175.328 -0.770 0.000 1.169 359 H CA -0.357 55.323 56.048 -0.614 0.000 1.198 359 H CB 1.223 30.427 29.762 -0.930 0.000 1.700 359 H HN 0.198 nan 8.280 nan 0.000 0.542 360 I N -1.249 118.874 120.570 -0.745 0.000 2.892 360 I HA 0.842 5.010 4.170 -0.003 0.000 0.306 360 I C -0.251 175.409 176.117 -0.762 0.000 1.078 360 I CA -1.174 59.734 61.300 -0.654 0.000 1.032 360 I CB 2.469 40.298 38.000 -0.285 0.000 1.229 360 I HN 0.643 nan 8.210 nan 0.000 0.435 361 G N 4.373 112.871 108.800 -0.503 0.000 2.461 361 G HA2 0.718 4.676 3.960 -0.003 0.000 0.323 361 G HA3 0.718 4.676 3.960 -0.003 0.000 0.323 361 G C -0.861 174.273 174.900 0.391 0.000 1.229 361 G CA -0.839 44.287 45.100 0.044 0.000 0.941 361 G HN 0.905 nan 8.290 nan 0.000 0.477 362 I N -0.581 120.308 120.570 0.531 0.000 2.689 362 I HA 0.570 4.738 4.170 -0.003 0.000 0.299 362 I C -0.959 175.391 176.117 0.388 0.000 1.059 362 I CA -1.362 60.222 61.300 0.473 0.000 1.055 362 I CB 2.612 40.748 38.000 0.226 0.000 1.243 362 I HN 0.301 nan 8.210 nan 0.000 0.425 363 N N 5.027 123.860 118.700 0.221 0.000 2.419 363 N HA 0.348 5.086 4.740 -0.003 0.000 0.264 363 N C 0.221 175.789 175.510 0.097 0.000 1.031 363 N CA -0.588 52.492 53.050 0.051 0.000 0.951 363 N CB 1.326 39.751 38.487 -0.104 0.000 1.101 363 N HN 0.862 nan 8.380 nan 0.000 0.488 364 I N 0.200 120.862 120.570 0.153 0.000 3.928 364 I HA 0.417 4.585 4.170 -0.003 0.000 0.335 364 I C 0.984 177.199 176.117 0.163 0.000 1.325 364 I CA -0.570 60.826 61.300 0.160 0.000 1.107 364 I CB 0.195 38.307 38.000 0.187 0.000 1.014 364 I HN 0.370 nan 8.210 nan 0.000 0.400 365 G N 2.882 111.727 108.800 0.076 0.000 3.316 365 G HA2 0.396 4.354 3.960 -0.003 0.000 0.255 365 G HA3 0.396 4.354 3.960 -0.003 0.000 0.255 365 G C 0.027 174.557 174.900 -0.616 0.000 0.880 365 G CA 0.021 45.044 45.100 -0.128 0.000 1.956 365 G HN 0.652 nan 8.290 nan 0.000 0.634 366 C N -1.560 117.559 119.300 -0.301 0.000 3.291 366 C HA 0.820 5.278 4.460 -0.003 0.000 0.316 366 C C -2.985 172.077 174.990 0.120 0.000 1.391 366 C CA -2.449 56.373 59.018 -0.327 0.000 1.394 366 C CB 1.824 29.481 27.740 -0.138 0.000 1.744 366 C HN 0.246 nan 8.230 nan 0.000 0.461 367 P HA 0.264 nan 4.420 nan 0.000 0.268 367 P C 0.648 178.121 177.300 0.288 0.000 1.205 367 P CA 0.151 63.434 63.100 0.306 0.000 0.771 367 P CB 0.569 32.368 31.700 0.164 0.000 0.858 368 R N 3.386 124.101 120.500 0.358 0.000 2.119 368 R HA -0.213 4.125 4.340 -0.003 0.000 0.246 368 R C 1.993 178.334 176.300 0.068 0.000 1.146 368 R CA 2.724 58.900 56.100 0.127 0.000 0.962 368 R CB -1.376 28.906 30.300 -0.029 0.000 0.863 368 R HN 0.568 nan 8.270 nan 0.000 0.442 369 S N -1.052 114.693 115.700 0.074 0.000 2.382 369 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 369 S C 2.063 176.697 174.600 0.058 0.000 1.027 369 S CA 1.277 59.504 58.200 0.046 0.000 0.991 369 S CB -0.664 62.564 63.200 0.046 0.000 0.823 369 S HN 0.126 nan 8.310 nan 0.000 0.469 370 V N 1.832 121.787 119.914 0.069 0.000 2.295 370 V HA -0.088 4.030 4.120 -0.003 0.000 0.246 370 V C 2.517 178.644 176.094 0.055 0.000 1.049 370 V CA 1.682 64.012 62.300 0.050 0.000 1.024 370 V CB -0.957 30.888 31.823 0.037 0.000 0.648 370 V HN 0.456 nan 8.190 nan 0.000 0.447 371 L N 0.418 121.700 121.223 0.098 0.000 2.046 371 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 371 L C 2.408 179.356 176.870 0.130 0.000 1.077 371 L CA 2.223 57.137 54.840 0.124 0.000 0.747 371 L CB -0.806 41.378 42.059 0.208 0.000 0.896 371 L HN 0.454 nan 8.230 nan 0.000 0.432 372 E N -0.888 119.428 120.200 0.193 0.000 2.077 372 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 372 E C 2.046 178.649 176.600 0.005 0.000 0.989 372 E CA 1.274 57.779 56.400 0.175 0.000 0.800 372 E CB 0.000 29.787 29.700 0.145 0.000 0.746 372 E HN 0.539 nan 8.360 nan 0.000 0.452 373 E N 0.803 121.011 120.200 0.013 0.000 2.051 373 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 373 E C 1.933 178.475 176.600 -0.097 0.000 0.991 373 E CA 1.391 57.778 56.400 -0.022 0.000 0.799 373 E CB -0.325 29.369 29.700 -0.010 0.000 0.748 373 E HN 0.361 nan 8.360 nan 0.000 0.449 374 I N 0.153 120.674 120.570 -0.082 0.000 2.151 374 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 374 I C 2.350 178.384 176.117 -0.140 0.000 1.080 374 I CA 1.174 62.413 61.300 -0.101 0.000 1.339 374 I CB -0.305 37.671 38.000 -0.040 0.000 1.039 374 I HN 0.170 nan 8.210 nan 0.000 0.409 375 L N 0.079 121.178 121.223 -0.207 0.000 2.046 375 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 375 L C 2.114 178.830 176.870 -0.256 0.000 1.077 375 L CA 1.740 56.363 54.840 -0.360 0.000 0.747 375 L CB -0.789 40.743 42.059 -0.878 0.000 0.896 375 L HN 0.297 nan 8.230 nan 0.000 0.432 376 N N -0.536 118.047 118.700 -0.195 0.000 2.104 376 N HA -0.168 4.570 4.740 -0.003 0.000 0.190 376 N C 1.921 177.472 175.510 0.070 0.000 1.024 376 N CA 0.959 54.040 53.050 0.052 0.000 0.853 376 N CB -0.002 38.555 38.487 0.117 0.000 1.008 376 N HN 0.205 nan 8.380 nan 0.000 0.424 377 R N 0.697 121.113 120.500 -0.139 0.000 2.081 377 R HA -0.054 4.284 4.340 -0.003 0.000 0.235 377 R C 2.164 178.386 176.300 -0.130 0.000 1.131 377 R CA 0.818 56.739 56.100 -0.298 0.000 0.960 377 R CB -0.876 29.143 30.300 -0.467 0.000 0.856 377 R HN 0.349 nan 8.270 nan 0.000 0.436 378 L N 0.265 121.433 121.223 -0.092 0.000 2.056 378 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 378 L C 2.916 179.803 176.870 0.029 0.000 1.078 378 L CA 1.179 55.983 54.840 -0.061 0.000 0.749 378 L CB -0.442 41.649 42.059 0.054 0.000 0.901 378 L HN 0.180 nan 8.230 nan 0.000 0.433 379 R N -0.537 120.053 120.500 0.150 0.000 2.083 379 R HA -0.254 4.084 4.340 -0.003 0.000 0.237 379 R C 2.420 178.816 176.300 0.161 0.000 1.137 379 R CA 1.941 58.175 56.100 0.224 0.000 0.951 379 R CB -0.302 30.199 30.300 0.336 0.000 0.851 379 R HN 0.340 nan 8.270 nan 0.000 0.434 380 H N -0.115 118.999 119.070 0.074 0.000 2.387 380 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 380 H C 1.642 176.940 175.328 -0.051 0.000 1.090 380 H CA 2.341 58.428 56.048 0.065 0.000 1.332 380 H CB -0.165 29.717 29.762 0.199 0.000 1.386 380 H HN 0.182 nan 8.280 nan 0.000 0.516 381 T N -0.211 114.213 114.554 -0.217 0.000 2.684 381 T HA -0.148 4.200 4.350 -0.003 0.000 0.267 381 T C 0.442 174.844 174.700 -0.497 0.000 1.036 381 T CA 1.374 63.159 62.100 -0.524 0.000 1.148 381 T CB -0.242 68.065 68.868 -0.935 0.000 0.863 381 T HN 0.213 nan 8.240 nan 0.000 0.436 382 F N 2.193 122.117 119.950 -0.044 0.000 2.925 382 F HA 0.458 4.983 4.527 -0.003 0.000 0.302 382 F C 0.924 176.702 175.800 -0.037 0.000 1.189 382 F CA -1.175 56.798 58.000 -0.045 0.000 1.346 382 F CB -0.393 38.586 39.000 -0.035 0.000 0.954 382 F HN 0.074 nan 8.300 nan 0.000 0.506 383 S N 0.000 115.733 115.700 0.055 0.000 2.498 383 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 383 S CA 0.000 58.218 58.200 0.030 0.000 1.107 383 S CB 0.000 63.225 63.200 0.042 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517