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 3n0t_1_A DATA FIRST_RESID 28 DATA SEQUENCE DPGFQERFFQ QRLDHFNFER FGNKTFPQRF LVSDRFWVRG EGPIFFYTGN DATA SEQUENCE EGDVWAFANN SAFVAELAAE RGALLVFAEH RYYGKSLPFG AQSTQRGHTE DATA SEQUENCE LLTVEQALAD FAELLRALRR DLGAQDAPAI AFGGSYGGML SAYLRMKYPH DATA SEQUENCE LVAGALAASA PVLAVAGLGD SNQFFRDVTA DFEGQSPKcT QGVREAFRQI DATA SEQUENCE KDLFLQGAYD TVRWEFGTcQ PLSDEKDLTQ LFMFARNAFT VLAMMDYPYP DATA SEQUENCE TDFLGPLPAN PVKVGcDRLL SEAQRITGLR ALAGLVYNAS GSEHcYDIYR DATA SEQUENCE LYHScADPTG cGTGPDARAW DYQAcTEINL TFASNNVTDM FPDLPFTDEL DATA SEQUENCE RQRYcLDTWG VWPRPDWLLT SFWGGDLRAA SNIIFSNGNL DPWAGGGIRR DATA SEQUENCE NLSASVIAVT IQGGAHHLDL RASHPEDPAS VVEARKLEAT IIGEWVKAAR DATA SEQUENCE RE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.258 176.300 -0.070 0.000 2.045 28 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 28 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 29 P HA 0.255 nan 4.420 nan 0.000 0.229 29 P C 0.655 177.639 177.300 -0.526 0.000 1.160 29 P CA 0.770 63.617 63.100 -0.423 0.000 0.777 29 P CB 0.314 31.546 31.700 -0.780 0.000 0.814 30 G N -0.523 108.071 108.800 -0.343 0.000 2.291 30 G HA2 -0.242 3.708 3.960 -0.017 0.000 0.271 30 G HA3 -0.242 3.708 3.960 -0.017 0.000 0.271 30 G C -0.316 174.476 174.900 -0.180 0.000 1.099 30 G CA -0.799 44.179 45.100 -0.204 0.000 0.919 30 G HN 0.119 nan 8.290 nan 0.000 0.496 31 F N 0.465 120.418 119.950 0.004 0.000 2.571 31 F HA 0.259 4.777 4.527 -0.015 0.000 0.384 31 F C 1.367 177.185 175.800 0.031 0.000 1.058 31 F CA 0.586 58.553 58.000 -0.055 0.000 1.200 31 F CB 0.666 39.504 39.000 -0.270 0.000 1.077 31 F HN 0.287 nan 8.300 nan 0.000 0.558 32 Q N 2.790 122.669 119.800 0.132 0.000 2.314 32 Q HA 0.166 4.496 4.340 -0.017 0.000 0.259 32 Q C -0.275 175.685 176.000 -0.068 0.000 0.951 32 Q CA -0.610 55.222 55.803 0.048 0.000 0.909 32 Q CB 1.460 30.192 28.738 -0.011 0.000 1.236 32 Q HN 0.568 nan 8.270 nan 0.000 0.444 33 E N 4.016 124.206 120.200 -0.017 0.000 2.217 33 E HA 0.097 4.436 4.350 -0.017 0.000 0.279 33 E C -0.662 175.723 176.600 -0.358 0.000 1.068 33 E CA -0.112 56.184 56.400 -0.173 0.000 0.882 33 E CB 0.504 30.264 29.700 0.101 0.000 1.039 33 E HN 0.350 nan 8.360 nan 0.000 0.418 34 R N 3.461 123.508 120.500 -0.754 0.000 2.867 34 R HA 0.494 4.824 4.340 -0.017 0.000 0.268 34 R C -1.015 174.693 176.300 -0.987 0.000 1.014 34 R CA -0.824 54.784 56.100 -0.819 0.000 0.946 34 R CB 1.179 30.814 30.300 -1.107 0.000 1.208 34 R HN 0.413 nan 8.270 nan 0.000 0.477 35 F N 0.528 120.402 119.950 -0.127 0.000 2.551 35 F HA 0.476 4.999 4.527 -0.006 0.000 0.316 35 F C -0.424 175.579 175.800 0.339 0.000 1.089 35 F CA -0.914 57.156 58.000 0.116 0.000 0.915 35 F CB 1.672 40.702 39.000 0.050 0.000 1.186 35 F HN 0.285 nan 8.300 nan 0.000 0.456 36 F N 2.821 122.990 119.950 0.363 0.000 2.493 36 F HA 0.437 4.957 4.527 -0.012 0.000 0.329 36 F C -0.340 175.464 175.800 0.008 0.000 1.126 36 F CA -0.909 57.213 58.000 0.203 0.000 0.937 36 F CB 1.374 40.455 39.000 0.135 0.000 1.146 36 F HN 0.315 nan 8.300 nan 0.000 0.442 37 Q N 4.954 124.362 119.800 -0.654 0.000 2.409 37 Q HA 0.064 4.394 4.340 -0.017 0.000 0.240 37 Q C -0.602 174.779 176.000 -1.031 0.000 1.226 37 Q CA 0.037 55.448 55.803 -0.653 0.000 0.895 37 Q CB 0.608 29.115 28.738 -0.384 0.000 1.491 37 Q HN 0.653 nan 8.270 nan 0.000 0.509 38 Q N 1.838 121.079 119.800 -0.933 0.000 2.261 38 Q HA 0.196 4.525 4.340 -0.017 0.000 0.252 38 Q C -0.597 175.135 176.000 -0.446 0.000 0.915 38 Q CA -0.240 55.135 55.803 -0.713 0.000 0.915 38 Q CB 0.757 29.061 28.738 -0.723 0.000 1.204 38 Q HN 0.320 nan 8.270 nan 0.000 0.421 39 R N 3.331 123.676 120.500 -0.258 0.000 2.570 39 R HA 0.032 4.361 4.340 -0.017 0.000 0.277 39 R C 0.792 176.962 176.300 -0.216 0.000 1.039 39 R CA 0.119 56.059 56.100 -0.266 0.000 1.065 39 R CB 0.362 30.438 30.300 -0.374 0.000 0.964 39 R HN 0.806 nan 8.270 nan 0.000 0.428 40 L N 1.094 122.238 121.223 -0.133 0.000 2.005 40 L HA -0.109 4.221 4.340 -0.017 0.000 0.207 40 L C 0.716 177.454 176.870 -0.219 0.000 1.072 40 L CA 1.261 55.998 54.840 -0.172 0.000 0.744 40 L CB -0.056 41.821 42.059 -0.302 0.000 0.895 40 L HN 0.595 nan 8.230 nan 0.000 0.433 41 D N -1.870 118.414 120.400 -0.193 0.000 2.471 41 D HA 0.145 4.774 4.640 -0.017 0.000 0.245 41 D C 0.541 176.689 176.300 -0.254 0.000 1.116 41 D CA -0.287 53.669 54.000 -0.073 0.000 0.853 41 D CB 0.933 41.836 40.800 0.173 0.000 1.123 41 D HN 0.100 nan 8.370 nan 0.000 0.540 42 H N 2.789 121.778 119.070 -0.136 0.000 2.544 42 H HA 0.042 4.589 4.556 -0.015 0.000 0.269 42 H C 0.690 175.624 175.328 -0.657 0.000 0.970 42 H CA 0.570 56.342 56.048 -0.459 0.000 1.219 42 H CB 0.721 30.113 29.762 -0.617 0.000 1.421 42 H HN 0.390 nan 8.280 nan 0.000 0.555 43 F N -0.250 119.797 119.950 0.161 0.000 2.678 43 F HA 0.208 4.722 4.527 -0.021 0.000 0.305 43 F C 0.702 176.619 175.800 0.195 0.000 1.090 43 F CA -0.182 57.928 58.000 0.183 0.000 1.272 43 F CB 0.633 39.743 39.000 0.184 0.000 1.060 43 F HN -0.056 nan 8.300 nan 0.000 0.576 44 N N -0.419 118.432 118.700 0.251 0.000 2.454 44 N HA 0.168 4.898 4.740 -0.017 0.000 0.291 44 N C -0.336 175.275 175.510 0.167 0.000 1.079 44 N CA -0.393 52.819 53.050 0.270 0.000 0.893 44 N CB 0.827 39.461 38.487 0.245 0.000 1.512 44 N HN -0.018 nan 8.380 nan 0.000 0.497 45 F N 1.348 121.351 119.950 0.090 0.000 2.710 45 F HA 0.202 4.722 4.527 -0.012 0.000 0.298 45 F C 1.762 177.597 175.800 0.057 0.000 1.137 45 F CA 0.501 58.541 58.000 0.066 0.000 1.444 45 F CB 0.712 39.742 39.000 0.051 0.000 1.111 45 F HN 0.493 nan 8.300 nan 0.000 0.580 46 E N -0.380 119.942 120.200 0.203 0.000 2.192 46 E HA 0.026 4.365 4.350 -0.017 0.000 0.196 46 E C 2.618 179.231 176.600 0.022 0.000 0.922 46 E CA 0.482 56.945 56.400 0.104 0.000 0.924 46 E CB -0.243 29.503 29.700 0.077 0.000 0.911 46 E HN 0.152 nan 8.360 nan 0.000 0.478 47 R N 0.913 121.399 120.500 -0.022 0.000 2.165 47 R HA -0.183 4.146 4.340 -0.017 0.000 0.254 47 R C 1.408 177.382 176.300 -0.544 0.000 1.153 47 R CA 2.265 58.206 56.100 -0.265 0.000 0.971 47 R CB -1.426 28.756 30.300 -0.197 0.000 0.878 47 R HN 0.214 nan 8.270 nan 0.000 0.449 48 F N -1.474 118.524 119.950 0.079 0.000 2.815 48 F HA 0.448 4.973 4.527 -0.004 0.000 0.323 48 F C 1.758 177.578 175.800 0.033 0.000 1.151 48 F CA -0.475 57.569 58.000 0.075 0.000 1.191 48 F CB 0.441 39.499 39.000 0.097 0.000 1.069 48 F HN 0.618 nan 8.300 nan 0.000 0.514 49 G N 2.577 111.459 108.800 0.137 0.000 2.652 49 G HA2 -0.465 3.484 3.960 -0.017 0.000 0.318 49 G HA3 -0.465 3.484 3.960 -0.017 0.000 0.318 49 G C 0.911 175.844 174.900 0.054 0.000 1.295 49 G CA 1.015 46.170 45.100 0.093 0.000 0.999 49 G HN 0.517 nan 8.290 nan 0.000 0.548 50 N N 0.954 119.676 118.700 0.037 0.000 2.273 50 N HA 0.137 4.866 4.740 -0.017 0.000 0.231 50 N C 0.283 175.782 175.510 -0.018 0.000 1.134 50 N CA 0.313 53.358 53.050 -0.008 0.000 0.856 50 N CB 0.204 38.694 38.487 0.005 0.000 1.068 50 N HN 0.736 nan 8.380 nan 0.000 0.510 51 K N 0.567 120.976 120.400 0.015 0.000 2.382 51 K HA 0.131 4.440 4.320 -0.017 0.000 0.275 51 K C 0.432 177.007 176.600 -0.042 0.000 1.009 51 K CA 0.229 56.522 56.287 0.010 0.000 0.970 51 K CB 0.558 33.102 32.500 0.073 0.000 0.934 51 K HN 0.412 nan 8.250 nan 0.000 0.479 52 T N -0.812 113.703 114.554 -0.065 0.000 2.910 52 T HA 0.720 5.059 4.350 -0.017 0.000 0.287 52 T C -0.583 174.087 174.700 -0.050 0.000 1.050 52 T CA -0.959 61.077 62.100 -0.108 0.000 1.011 52 T CB 0.826 69.571 68.868 -0.205 0.000 1.195 52 T HN 0.515 nan 8.240 nan 0.000 0.540 53 F N -1.467 118.349 119.950 -0.224 0.000 2.626 53 F HA 0.833 5.341 4.527 -0.032 0.000 0.311 53 F C -3.312 172.409 175.800 -0.131 0.000 1.088 53 F CA -2.988 54.885 58.000 -0.211 0.000 0.949 53 F CB 1.225 40.042 39.000 -0.306 0.000 1.322 53 F HN 0.374 nan 8.300 nan 0.000 0.461 54 P HA 0.196 nan 4.420 nan 0.000 0.293 54 P C -1.644 175.666 177.300 0.017 0.000 1.313 54 P CA -0.185 62.836 63.100 -0.131 0.000 0.787 54 P CB 1.566 33.220 31.700 -0.077 0.000 0.910 55 Q N 3.378 123.163 119.800 -0.024 0.000 2.325 55 Q HA 0.311 4.641 4.340 -0.017 0.000 0.262 55 Q C -0.364 175.861 176.000 0.375 0.000 0.968 55 Q CA -0.923 54.998 55.803 0.197 0.000 0.877 55 Q CB 1.273 30.053 28.738 0.069 0.000 1.253 55 Q HN 0.314 nan 8.270 nan 0.000 0.448 56 R N 3.646 124.328 120.500 0.303 0.000 2.543 56 R HA 0.317 4.647 4.340 -0.017 0.000 0.277 56 R C -1.101 175.231 176.300 0.055 0.000 1.074 56 R CA 0.136 56.155 56.100 -0.136 0.000 1.076 56 R CB 0.380 30.599 30.300 -0.135 0.000 0.993 56 R HN 0.541 nan 8.270 nan 0.000 0.459 57 F N 2.387 122.172 119.950 -0.276 0.000 2.608 57 F HA 0.468 4.981 4.527 -0.022 0.000 0.309 57 F C -1.925 173.693 175.800 -0.302 0.000 1.103 57 F CA -1.358 56.510 58.000 -0.220 0.000 0.954 57 F CB 1.213 40.139 39.000 -0.123 0.000 1.267 57 F HN 0.158 nan 8.300 nan 0.000 0.444 58 L N 4.478 125.536 121.223 -0.276 0.000 2.296 58 L HA 0.800 5.129 4.340 -0.017 0.000 0.286 58 L C -0.731 176.120 176.870 -0.030 0.000 1.023 58 L CA -1.296 53.299 54.840 -0.407 0.000 0.812 58 L CB 1.531 43.010 42.059 -0.967 0.000 1.223 58 L HN 0.720 nan 8.230 nan 0.000 0.421 59 V N 2.440 122.394 119.914 0.066 0.000 2.588 59 V HA 0.626 4.736 4.120 -0.017 0.000 0.304 59 V C -0.643 175.531 176.094 0.134 0.000 1.042 59 V CA -0.061 62.347 62.300 0.181 0.000 0.877 59 V CB 2.284 34.216 31.823 0.181 0.000 0.996 59 V HN 0.812 nan 8.190 nan 0.000 0.425 60 S N 3.800 119.527 115.700 0.045 0.000 2.605 60 S HA 0.503 4.962 4.470 -0.017 0.000 0.308 60 S C -0.231 174.279 174.600 -0.150 0.000 1.113 60 S CA -0.223 57.854 58.200 -0.204 0.000 1.049 60 S CB 1.423 64.256 63.200 -0.612 0.000 1.001 60 S HN 0.979 nan 8.310 nan 0.000 0.480 61 D N 3.911 124.236 120.400 -0.126 0.000 2.462 61 D HA 0.099 4.729 4.640 -0.017 0.000 0.221 61 D C 1.229 177.475 176.300 -0.091 0.000 1.173 61 D CA -0.419 53.576 54.000 -0.009 0.000 0.831 61 D CB -0.085 40.792 40.800 0.129 0.000 1.001 61 D HN 0.538 nan 8.370 nan 0.000 0.499 62 R N -0.139 120.148 120.500 -0.356 0.000 2.127 62 R HA -0.109 4.220 4.340 -0.017 0.000 0.238 62 R C 0.443 176.379 176.300 -0.606 0.000 1.134 62 R CA 1.294 57.033 56.100 -0.602 0.000 0.975 62 R CB -0.088 29.609 30.300 -1.006 0.000 0.865 62 R HN 0.158 nan 8.270 nan 0.000 0.447 63 F N -2.624 117.319 119.950 -0.012 0.000 2.678 63 F HA 0.162 4.678 4.527 -0.018 0.000 0.305 63 F C 0.225 176.068 175.800 0.072 0.000 1.090 63 F CA -1.040 56.958 58.000 -0.004 0.000 1.272 63 F CB -0.203 38.767 39.000 -0.049 0.000 1.060 63 F HN -0.013 nan 8.300 nan 0.000 0.576 64 W N 3.339 124.628 121.300 -0.018 0.000 2.446 64 W HA 0.411 5.062 4.660 -0.015 0.000 0.316 64 W C 0.016 176.515 176.519 -0.035 0.000 1.376 64 W CA -1.238 56.084 57.345 -0.039 0.000 1.300 64 W CB 0.616 30.044 29.460 -0.054 0.000 1.351 64 W HN -0.176 nan 8.180 nan 0.000 0.530 65 V N 6.629 126.425 119.914 -0.197 0.000 2.258 65 V HA 0.363 4.472 4.120 -0.017 0.000 0.258 65 V C 0.623 176.273 176.094 -0.741 0.000 1.121 65 V CA -1.073 61.023 62.300 -0.340 0.000 0.942 65 V CB -0.666 31.062 31.823 -0.159 0.000 1.170 65 V HN 0.450 nan 8.190 nan 0.000 0.487 66 R N 3.163 122.975 120.500 -1.147 0.000 2.485 66 R HA 0.285 4.615 4.340 -0.017 0.000 0.304 66 R C 1.201 177.071 176.300 -0.717 0.000 0.934 66 R CA 0.593 55.774 56.100 -1.532 0.000 1.102 66 R CB -0.489 29.092 30.300 -1.199 0.000 0.906 66 R HN 1.368 nan 8.270 nan 0.000 0.407 67 G N 0.446 108.941 108.800 -0.509 0.000 2.136 67 G HA2 -0.337 3.612 3.960 -0.017 0.000 0.242 67 G HA3 -0.337 3.612 3.960 -0.017 0.000 0.242 67 G C 0.385 175.210 174.900 -0.126 0.000 0.989 67 G CA 0.537 45.522 45.100 -0.191 0.000 0.682 67 G HN 0.827 nan 8.290 nan 0.000 0.522 68 E N -1.537 118.578 120.200 -0.142 0.000 2.641 68 E HA 0.567 4.906 4.350 -0.017 0.000 0.201 68 E C 1.354 177.953 176.600 -0.001 0.000 0.921 68 E CA 1.061 57.421 56.400 -0.067 0.000 1.551 68 E CB 0.035 29.677 29.700 -0.097 0.000 1.640 68 E HN 1.826 nan 8.360 nan 0.000 0.906 69 G N 2.085 110.908 108.800 0.039 0.000 2.388 69 G HA2 0.629 4.579 3.960 -0.017 0.000 0.330 69 G HA3 0.629 4.579 3.960 -0.017 0.000 0.330 69 G C -2.633 172.440 174.900 0.288 0.000 1.142 69 G CA -1.108 44.090 45.100 0.164 0.000 0.908 69 G HN 0.096 nan 8.290 nan 0.000 0.473 70 P HA 0.284 nan 4.420 nan 0.000 0.275 70 P C -0.371 176.908 177.300 -0.035 0.000 1.266 70 P CA -0.358 62.797 63.100 0.091 0.000 0.793 70 P CB 1.316 33.108 31.700 0.152 0.000 1.074 71 I N 0.214 120.803 120.570 0.031 0.000 2.321 71 I HA 0.235 4.394 4.170 -0.017 0.000 0.291 71 I C -0.053 176.239 176.117 0.291 0.000 0.998 71 I CA -0.619 60.667 61.300 -0.023 0.000 1.227 71 I CB 0.245 38.206 38.000 -0.066 0.000 1.368 71 I HN 0.046 nan 8.210 nan 0.000 0.466 72 F N 6.630 126.591 119.950 0.018 0.000 2.335 72 F HA 0.284 4.799 4.527 -0.019 0.000 0.365 72 F C -0.158 175.641 175.800 -0.002 0.000 1.122 72 F CA -1.152 56.900 58.000 0.086 0.000 1.151 72 F CB 0.362 39.267 39.000 -0.158 0.000 1.282 72 F HN 0.267 nan 8.300 nan 0.000 0.513 73 F N 5.141 125.153 119.950 0.104 0.000 2.361 73 F HA 0.296 4.811 4.527 -0.020 0.000 0.364 73 F C -0.741 174.912 175.800 -0.244 0.000 1.120 73 F CA -0.980 56.942 58.000 -0.130 0.000 1.102 73 F CB 0.429 39.318 39.000 -0.185 0.000 1.183 73 F HN 0.374 nan 8.300 nan 0.000 0.476 74 Y N 5.589 125.341 120.300 -0.912 0.000 2.452 74 Y HA 0.204 4.742 4.550 -0.019 0.000 0.348 74 Y C 0.620 175.940 175.900 -0.966 0.000 0.985 74 Y CA -0.731 56.807 58.100 -0.937 0.000 1.214 74 Y CB 0.732 38.267 38.460 -1.541 0.000 1.136 74 Y HN 0.648 nan 8.280 nan 0.000 0.523 75 T N 3.327 117.318 114.554 -0.939 0.000 3.185 75 T HA 0.312 4.651 4.350 -0.017 0.000 0.287 75 T C 0.728 175.017 174.700 -0.684 0.000 1.051 75 T CA -0.437 61.009 62.100 -1.090 0.000 1.051 75 T CB -0.422 67.943 68.868 -0.838 0.000 1.034 75 T HN 0.886 nan 8.240 nan 0.000 0.685 76 G N 4.049 112.693 108.800 -0.260 0.000 2.353 76 G HA2 0.279 4.229 3.960 -0.017 0.000 0.239 76 G HA3 0.279 4.229 3.960 -0.017 0.000 0.239 76 G C 0.422 175.318 174.900 -0.007 0.000 1.295 76 G CA -0.719 44.399 45.100 0.029 0.000 0.884 76 G HN 0.845 nan 8.290 nan 0.000 0.537 77 N N 0.668 119.124 118.700 -0.407 0.000 2.909 77 N HA 0.113 4.843 4.740 -0.017 0.000 0.326 77 N C 0.727 176.088 175.510 -0.248 0.000 1.368 77 N CA -0.668 52.184 53.050 -0.331 0.000 0.797 77 N CB 0.110 38.300 38.487 -0.495 0.000 1.150 77 N HN 0.519 nan 8.380 nan 0.000 0.550 78 E N 0.389 120.377 120.200 -0.354 0.000 3.187 78 E HA 0.238 4.577 4.350 -0.017 0.000 0.297 78 E C -0.016 176.375 176.600 -0.349 0.000 1.515 78 E CA -0.215 55.657 56.400 -0.880 0.000 1.641 78 E CB -1.277 28.080 29.700 -0.571 0.000 1.314 78 E HN 0.647 nan 8.360 nan 0.000 0.462 79 G N 0.489 109.249 108.800 -0.067 0.000 2.321 79 G HA2 -0.007 3.943 3.960 -0.017 0.000 0.296 79 G HA3 -0.007 3.943 3.960 -0.017 0.000 0.296 79 G C -1.580 173.477 174.900 0.262 0.000 1.287 79 G CA -0.769 44.444 45.100 0.190 0.000 0.846 79 G HN 0.159 nan 8.290 nan 0.000 0.508 80 D N 0.015 120.481 120.400 0.110 0.000 2.487 80 D HA 0.051 4.680 4.640 -0.017 0.000 0.243 80 D C 1.697 178.001 176.300 0.005 0.000 1.154 80 D CA 0.333 54.401 54.000 0.112 0.000 0.876 80 D CB 1.752 42.600 40.800 0.080 0.000 1.161 80 D HN 0.218 nan 8.370 nan 0.000 0.478 81 V N 5.293 125.287 119.914 0.134 0.000 2.469 81 V HA -0.237 3.872 4.120 -0.017 0.000 0.251 81 V C 1.527 177.489 176.094 -0.219 0.000 1.064 81 V CA 1.572 63.914 62.300 0.071 0.000 1.066 81 V CB -0.431 31.376 31.823 -0.026 0.000 0.667 81 V HN 0.665 nan 8.190 nan 0.000 0.461 82 W N -0.207 120.965 121.300 -0.213 0.000 2.425 82 W HA -0.023 4.622 4.660 -0.024 0.000 0.277 82 W C 2.511 178.838 176.519 -0.319 0.000 1.231 82 W CA 1.266 58.436 57.345 -0.292 0.000 1.248 82 W CB -0.489 28.855 29.460 -0.193 0.000 1.117 82 W HN 0.290 nan 8.180 nan 0.000 0.568 83 A N -0.220 122.508 122.820 -0.153 0.000 1.933 83 A HA -0.176 4.133 4.320 -0.017 0.000 0.218 83 A C 1.621 179.005 177.584 -0.333 0.000 1.175 83 A CA 1.495 53.392 52.037 -0.233 0.000 0.628 83 A CB -1.081 17.701 19.000 -0.365 0.000 0.814 83 A HN 0.276 nan 8.150 nan 0.000 0.444 84 F N -0.112 119.794 119.950 -0.074 0.000 2.234 84 F HA 0.140 4.654 4.527 -0.021 0.000 0.296 84 F C 2.717 178.196 175.800 -0.535 0.000 1.089 84 F CA 0.401 58.233 58.000 -0.279 0.000 1.343 84 F CB -0.881 37.883 39.000 -0.395 0.000 1.040 84 F HN 0.228 nan 8.300 nan 0.000 0.498 85 A N 0.353 122.728 122.820 -0.743 0.000 1.968 85 A HA -0.135 4.174 4.320 -0.017 0.000 0.217 85 A C 1.948 179.231 177.584 -0.502 0.000 1.169 85 A CA 1.678 52.934 52.037 -1.302 0.000 0.638 85 A CB -0.709 17.209 19.000 -1.802 0.000 0.812 85 A HN 0.308 nan 8.150 nan 0.000 0.446 86 N N 0.522 119.069 118.700 -0.255 0.000 2.300 86 N HA -0.044 4.686 4.740 -0.017 0.000 0.179 86 N C 1.019 176.437 175.510 -0.154 0.000 1.016 86 N CA 1.078 54.064 53.050 -0.107 0.000 0.876 86 N CB -0.248 38.217 38.487 -0.038 0.000 0.979 86 N HN 0.535 nan 8.380 nan 0.000 0.432 87 N N -0.672 117.867 118.700 -0.269 0.000 2.205 87 N HA 0.123 4.852 4.740 -0.017 0.000 0.201 87 N C -0.472 174.899 175.510 -0.232 0.000 1.128 87 N CA 0.179 52.996 53.050 -0.388 0.000 0.867 87 N CB 0.647 38.531 38.487 -1.005 0.000 0.996 87 N HN -0.047 nan 8.380 nan 0.000 0.503 88 S N 0.594 116.236 115.700 -0.096 0.000 2.384 88 S HA 0.305 4.765 4.470 -0.017 0.000 0.227 88 S C 1.169 175.852 174.600 0.137 0.000 1.257 88 S CA -0.497 57.745 58.200 0.069 0.000 1.249 88 S CB 0.906 64.196 63.200 0.149 0.000 1.018 88 S HN 0.275 nan 8.310 nan 0.000 0.478 89 A N 0.765 123.641 122.820 0.093 0.000 2.178 89 A HA -0.053 4.256 4.320 -0.017 0.000 0.218 89 A C 1.532 179.201 177.584 0.141 0.000 1.157 89 A CA 0.985 53.086 52.037 0.108 0.000 0.689 89 A CB -0.656 nan 19.000 nan 0.000 0.787 89 A HN 0.635 nan 8.150 nan 0.000 0.465 90 F N 0.730 120.697 119.950 0.029 0.000 2.234 90 F HA -0.119 4.398 4.527 -0.018 0.000 0.299 90 F C 2.021 177.809 175.800 -0.020 0.000 1.087 90 F CA 1.587 59.595 58.000 0.012 0.000 1.340 90 F CB -0.450 38.568 39.000 0.030 0.000 1.031 90 F HN 0.035 nan 8.300 nan 0.000 0.500 91 V N 0.960 120.695 119.914 -0.297 0.000 2.287 91 V HA -0.321 3.788 4.120 -0.017 0.000 0.248 91 V C 2.855 178.796 176.094 -0.255 0.000 1.053 91 V CA 1.998 63.959 62.300 -0.566 0.000 1.027 91 V CB -1.857 29.637 31.823 -0.549 0.000 0.646 91 V HN 0.465 nan 8.190 nan 0.000 0.447 92 A N -0.680 122.119 122.820 -0.035 0.000 1.933 92 A HA -0.239 4.071 4.320 -0.017 0.000 0.218 92 A C 2.213 179.692 177.584 -0.175 0.000 1.175 92 A CA 1.874 53.922 52.037 0.019 0.000 0.628 92 A CB -0.489 18.590 19.000 0.131 0.000 0.814 92 A HN 0.616 nan 8.150 nan 0.000 0.444 93 E N -0.906 119.202 120.200 -0.153 0.000 2.051 93 E HA -0.192 4.147 4.350 -0.017 0.000 0.192 93 E C 1.917 178.394 176.600 -0.206 0.000 0.991 93 E CA 1.246 57.548 56.400 -0.164 0.000 0.799 93 E CB -0.209 29.497 29.700 0.009 0.000 0.748 93 E HN 0.452 nan 8.360 nan 0.000 0.449 94 L N 0.722 121.791 121.223 -0.257 0.000 2.083 94 L HA -0.094 4.235 4.340 -0.017 0.000 0.209 94 L C 2.127 179.013 176.870 0.027 0.000 1.083 94 L CA 1.859 56.616 54.840 -0.137 0.000 0.752 94 L CB -0.722 41.133 42.059 -0.339 0.000 0.899 94 L HN 0.046 nan 8.230 nan 0.000 0.433 95 A N -0.637 122.168 122.820 -0.025 0.000 1.902 95 A HA -0.140 4.170 4.320 -0.017 0.000 0.217 95 A C 2.455 179.867 177.584 -0.286 0.000 1.181 95 A CA 1.847 53.771 52.037 -0.188 0.000 0.623 95 A CB -1.071 17.885 19.000 -0.074 0.000 0.818 95 A HN 0.526 nan 8.150 nan 0.000 0.443 96 A N -0.659 121.781 122.820 -0.634 0.000 1.902 96 A HA -0.178 4.132 4.320 -0.017 0.000 0.217 96 A C 2.033 179.433 177.584 -0.307 0.000 1.181 96 A CA 1.713 53.253 52.037 -0.827 0.000 0.623 96 A CB -0.489 17.791 19.000 -1.201 0.000 0.818 96 A HN 0.635 nan 8.150 nan 0.000 0.443 97 E N -0.943 119.129 120.200 -0.213 0.000 2.274 97 E HA -0.111 4.228 4.350 -0.017 0.000 0.194 97 E C 1.468 178.040 176.600 -0.046 0.000 0.996 97 E CA 0.512 56.856 56.400 -0.093 0.000 0.840 97 E CB 0.089 29.757 29.700 -0.053 0.000 0.772 97 E HN 0.380 nan 8.360 nan 0.000 0.491 98 R N -1.207 119.260 120.500 -0.054 0.000 2.437 98 R HA 0.132 4.462 4.340 -0.017 0.000 0.257 98 R C 0.868 177.132 176.300 -0.060 0.000 0.927 98 R CA 0.657 56.739 56.100 -0.031 0.000 1.078 98 R CB 1.104 31.422 30.300 0.030 0.000 1.161 98 R HN 0.199 nan 8.270 nan 0.000 0.529 99 G N 1.724 110.496 108.800 -0.048 0.000 2.221 99 G HA2 -0.299 3.651 3.960 -0.017 0.000 0.265 99 G HA3 -0.299 3.651 3.960 -0.017 0.000 0.265 99 G C 0.160 175.106 174.900 0.076 0.000 1.041 99 G CA 0.426 45.545 45.100 0.031 0.000 0.807 99 G HN 0.514 nan 8.290 nan 0.000 0.502 100 A N -0.736 122.022 122.820 -0.105 0.000 2.316 100 A HA 0.814 5.123 4.320 -0.017 0.000 0.284 100 A C 0.338 177.847 177.584 -0.124 0.000 1.115 100 A CA -0.269 51.601 52.037 -0.279 0.000 0.812 100 A CB 1.093 19.360 19.000 -1.223 0.000 1.064 100 A HN 1.606 nan 8.150 nan 0.000 0.489 101 L N 1.910 122.927 121.223 -0.345 0.000 2.349 101 L HA 0.538 4.868 4.340 -0.017 0.000 0.275 101 L C -0.784 175.931 176.870 -0.258 0.000 1.115 101 L CA 0.204 54.737 54.840 -0.510 0.000 0.820 101 L CB 0.441 41.714 42.059 -1.311 0.000 1.135 101 L HN 0.566 nan 8.230 nan 0.000 0.445 102 L N 6.002 127.172 121.223 -0.088 0.000 2.305 102 L HA 0.598 4.927 4.340 -0.017 0.000 0.284 102 L C -0.991 175.969 176.870 0.151 0.000 1.013 102 L CA -0.631 54.266 54.840 0.095 0.000 0.819 102 L CB 1.757 43.977 42.059 0.267 0.000 1.227 102 L HN 0.378 nan 8.230 nan 0.000 0.417 103 V N 3.869 123.811 119.914 0.046 0.000 2.483 103 V HA 0.417 4.526 4.120 -0.017 0.000 0.297 103 V C -0.784 175.134 176.094 -0.294 0.000 1.027 103 V CA -0.444 61.830 62.300 -0.044 0.000 0.855 103 V CB 1.883 33.634 31.823 -0.119 0.000 0.995 103 V HN 0.406 nan 8.190 nan 0.000 0.424 104 F N 3.348 123.062 119.950 -0.392 0.000 2.382 104 F HA 0.726 5.241 4.527 -0.020 0.000 0.361 104 F C 0.602 176.158 175.800 -0.407 0.000 1.109 104 F CA -0.505 57.210 58.000 -0.475 0.000 1.031 104 F CB 1.644 40.270 39.000 -0.624 0.000 1.234 104 F HN 0.568 nan 8.300 nan 0.000 0.445 105 A N 3.525 126.104 122.820 -0.401 0.000 2.290 105 A HA 0.410 4.720 4.320 -0.017 0.000 0.310 105 A C -0.266 177.415 177.584 0.162 0.000 1.202 105 A CA -0.563 51.407 52.037 -0.112 0.000 0.837 105 A CB 0.597 19.515 19.000 -0.137 0.000 1.139 105 A HN 0.760 nan 8.150 nan 0.000 0.509 106 E N 1.575 121.945 120.200 0.283 0.000 2.338 106 E HA 0.094 4.433 4.350 -0.017 0.000 0.272 106 E C -0.117 176.815 176.600 0.553 0.000 1.029 106 E CA -0.373 56.260 56.400 0.388 0.000 0.872 106 E CB 0.383 30.278 29.700 0.325 0.000 1.015 106 E HN 0.762 nan 8.360 nan 0.000 0.417 107 H N 4.223 123.604 119.070 0.519 0.000 2.790 107 H HA 0.039 4.581 4.556 -0.023 0.000 0.358 107 H C -0.124 175.551 175.328 0.578 0.000 1.103 107 H CA -0.026 56.355 56.048 0.555 0.000 1.426 107 H CB 0.540 30.639 29.762 0.561 0.000 1.424 107 H HN 0.573 nan 8.280 nan 0.000 0.599 108 R N 2.991 123.800 120.500 0.516 0.000 2.590 108 R HA 0.021 4.351 4.340 -0.017 0.000 0.274 108 R C -0.426 176.284 176.300 0.684 0.000 1.061 108 R CA -0.148 56.260 56.100 0.512 0.000 1.081 108 R CB 0.317 30.813 30.300 0.327 0.000 0.984 108 R HN 0.846 nan 8.270 nan 0.000 0.448 109 Y N -1.777 118.590 120.300 0.111 0.000 4.936 109 Y HA -0.296 4.281 4.550 0.044 0.000 0.266 109 Y C -0.743 175.017 175.900 -0.232 0.000 0.909 109 Y CA 1.099 59.131 58.100 -0.113 0.000 1.828 109 Y CB -1.817 36.507 38.460 -0.228 0.000 1.283 109 Y HN 0.657 nan 8.280 nan 0.000 0.511 110 Y N 0.196 120.735 120.300 0.399 0.000 2.409 110 Y HA 0.565 5.113 4.550 -0.005 0.000 0.339 110 Y C 1.262 177.339 175.900 0.295 0.000 1.033 110 Y CA -0.118 58.185 58.100 0.338 0.000 1.094 110 Y CB 1.446 40.131 38.460 0.375 0.000 1.210 110 Y HN 0.174 nan 8.280 nan 0.000 0.456 111 G N 2.511 111.550 108.800 0.398 0.000 2.620 111 G HA2 -0.370 3.579 3.960 -0.017 0.000 0.315 111 G HA3 -0.370 3.579 3.960 -0.017 0.000 0.315 111 G C 0.901 175.957 174.900 0.260 0.000 1.179 111 G CA 0.852 46.136 45.100 0.306 0.000 0.971 111 G HN 0.647 nan 8.290 nan 0.000 0.544 112 K N 0.490 121.065 120.400 0.293 0.000 2.358 112 K HA 0.343 4.652 4.320 -0.017 0.000 0.200 112 K C 0.788 177.588 176.600 0.333 0.000 1.030 112 K CA 0.511 56.976 56.287 0.297 0.000 1.097 112 K CB 0.634 33.364 32.500 0.384 0.000 0.862 112 K HN 0.201 nan 8.250 nan 0.000 0.534 113 S N 2.157 118.073 115.700 0.359 0.000 4.087 113 S HA 0.244 4.704 4.470 -0.017 0.000 0.213 113 S C -0.315 174.452 174.600 0.278 0.000 1.415 113 S CA -0.192 58.263 58.200 0.425 0.000 0.893 113 S CB -0.273 63.223 63.200 0.494 0.000 1.529 113 S HN 0.154 nan 8.310 nan 0.000 0.457 114 L N 2.751 124.057 121.223 0.138 0.000 2.280 114 L HA 0.354 4.684 4.340 -0.017 0.000 0.287 114 L C -1.822 174.835 176.870 -0.356 0.000 1.023 114 L CA -2.191 52.553 54.840 -0.159 0.000 0.819 114 L CB 1.350 43.358 42.059 -0.085 0.000 1.212 114 L HN 0.157 nan 8.230 nan 0.000 0.420 115 P HA -0.095 nan 4.420 nan 0.000 0.218 115 P C 0.280 176.949 177.300 -1.052 0.000 1.149 115 P CA 1.411 63.727 63.100 -1.305 0.000 0.817 115 P CB 0.147 30.788 31.700 -1.764 0.000 0.785 116 F N -1.963 117.760 119.950 -0.378 0.000 2.835 116 F HA 0.481 4.949 4.527 -0.100 0.000 0.342 116 F C 1.470 177.160 175.800 -0.184 0.000 1.202 116 F CA -0.062 57.807 58.000 -0.218 0.000 1.240 116 F CB 0.086 38.983 39.000 -0.171 0.000 1.005 116 F HN -0.062 nan 8.300 nan 0.000 0.507 117 G N 1.477 110.245 108.800 -0.053 0.000 2.562 117 G HA2 -0.199 3.750 3.960 -0.017 0.000 0.250 117 G HA3 -0.199 3.750 3.960 -0.017 0.000 0.250 117 G C 1.171 176.048 174.900 -0.037 0.000 1.269 117 G CA 0.025 45.103 45.100 -0.035 0.000 0.919 117 G HN 0.585 nan 8.290 nan 0.000 0.574 118 A N -1.681 121.124 122.820 -0.025 0.000 2.076 118 A HA 0.237 4.546 4.320 -0.017 0.000 0.220 118 A C 2.720 180.286 177.584 -0.030 0.000 1.160 118 A CA 3.419 55.449 52.037 -0.011 0.000 0.653 118 A CB -0.921 18.077 19.000 -0.002 0.000 0.801 118 A HN 2.255 nan 8.150 nan 0.000 0.455 119 Q N -0.851 118.886 119.800 -0.105 0.000 2.403 119 Q HA 0.196 4.525 4.340 -0.017 0.000 0.203 119 Q C 1.966 177.868 176.000 -0.163 0.000 0.932 119 Q CA 1.127 56.799 55.803 -0.218 0.000 0.945 119 Q CB -1.023 27.402 28.738 -0.523 0.000 1.045 119 Q HN 0.700 nan 8.270 nan 0.000 0.511 120 S N 1.302 116.983 115.700 -0.031 0.000 2.365 120 S HA -0.155 4.304 4.470 -0.017 0.000 0.225 120 S C 2.131 176.892 174.600 0.268 0.000 1.039 120 S CA 1.943 60.197 58.200 0.090 0.000 1.033 120 S CB -0.346 62.736 63.200 -0.198 0.000 0.887 120 S HN 0.947 nan 8.310 nan 0.000 0.447 121 T N -0.549 114.126 114.554 0.201 0.000 3.219 121 T HA 0.199 4.538 4.350 -0.017 0.000 0.249 121 T C 0.312 175.213 174.700 0.334 0.000 1.099 121 T CA -0.125 62.123 62.100 0.246 0.000 0.988 121 T CB 0.031 69.019 68.868 0.200 0.000 0.999 121 T HN 0.037 nan 8.240 nan 0.000 0.550 122 Q N 1.758 121.728 119.800 0.283 0.000 2.245 122 Q HA 0.362 4.692 4.340 -0.017 0.000 0.256 122 Q C -0.130 176.095 176.000 0.375 0.000 0.942 122 Q CA -0.654 55.313 55.803 0.273 0.000 0.896 122 Q CB 2.007 30.838 28.738 0.156 0.000 1.272 122 Q HN 0.435 nan 8.270 nan 0.000 0.442 123 R N 0.130 120.782 120.500 0.253 0.000 2.481 123 R HA 0.037 4.367 4.340 -0.017 0.000 0.291 123 R C 0.649 177.007 176.300 0.097 0.000 0.934 123 R CA 1.676 57.892 56.100 0.194 0.000 1.116 123 R CB -0.282 29.988 30.300 -0.050 0.000 0.895 123 R HN 0.938 nan 8.270 nan 0.000 0.410 124 G N 3.490 112.296 108.800 0.010 0.000 2.134 124 G HA2 -0.242 3.707 3.960 -0.017 0.000 0.209 124 G HA3 -0.242 3.707 3.960 -0.017 0.000 0.209 124 G C -0.113 174.420 174.900 -0.612 0.000 0.993 124 G CA 0.309 45.255 45.100 -0.256 0.000 0.669 124 G HN 0.867 nan 8.290 nan 0.000 0.519 125 H N -1.173 117.844 119.070 -0.088 0.000 3.480 125 H HA 0.229 4.801 4.556 0.027 0.000 0.257 125 H C 2.043 177.369 175.328 -0.002 0.000 1.196 125 H CA 0.737 56.657 56.048 -0.213 0.000 1.100 125 H CB 0.428 30.056 29.762 -0.223 0.000 1.683 125 H HN 0.372 nan 8.280 nan 0.000 0.702 126 T N -1.331 113.178 114.554 -0.075 0.000 3.100 126 T HA -0.096 4.244 4.350 -0.017 0.000 0.253 126 T C 1.638 176.020 174.700 -0.530 0.000 1.118 126 T CA 0.614 62.387 62.100 -0.545 0.000 1.058 126 T CB 0.098 68.169 68.868 -1.329 0.000 0.953 126 T HN 0.616 nan 8.240 nan 0.000 0.515 127 E N 1.838 121.970 120.200 -0.115 0.000 2.219 127 E HA -0.135 4.205 4.350 -0.017 0.000 0.198 127 E C 1.596 178.275 176.600 0.132 0.000 0.998 127 E CA 0.965 57.403 56.400 0.064 0.000 0.818 127 E CB -0.686 29.109 29.700 0.159 0.000 0.741 127 E HN 0.540 nan 8.360 nan 0.000 0.477 128 L N 0.732 122.055 121.223 0.167 0.000 2.628 128 L HA 0.213 4.543 4.340 -0.017 0.000 0.229 128 L C 0.460 177.409 176.870 0.131 0.000 1.137 128 L CA -0.522 54.438 54.840 0.200 0.000 0.909 128 L CB 0.242 42.400 42.059 0.166 0.000 1.137 128 L HN 0.150 nan 8.230 nan 0.000 0.470 129 L N 2.009 123.102 121.223 -0.217 0.000 2.302 129 L HA 0.380 4.709 4.340 -0.017 0.000 0.285 129 L C 0.178 177.113 176.870 0.108 0.000 1.090 129 L CA 0.291 54.963 54.840 -0.281 0.000 0.866 129 L CB 0.210 41.697 42.059 -0.954 0.000 1.244 129 L HN 0.128 nan 8.230 nan 0.000 0.435 130 T N 0.145 114.822 114.554 0.205 0.000 2.864 130 T HA 0.411 4.750 4.350 -0.017 0.000 0.299 130 T C 0.899 175.801 174.700 0.338 0.000 1.166 130 T CA -0.419 61.825 62.100 0.240 0.000 1.007 130 T CB 1.099 70.085 68.868 0.197 0.000 1.219 130 T HN -0.032 nan 8.240 nan 0.000 0.506 131 V N 1.077 121.224 119.914 0.389 0.000 2.427 131 V HA -0.078 4.032 4.120 -0.017 0.000 0.248 131 V C 2.630 178.959 176.094 0.391 0.000 1.051 131 V CA 2.076 64.643 62.300 0.446 0.000 1.048 131 V CB -1.046 31.037 31.823 0.433 0.000 0.666 131 V HN 0.927 nan 8.190 nan 0.000 0.456 132 E N -0.056 120.395 120.200 0.419 0.000 2.058 132 E HA -0.219 4.120 4.350 -0.017 0.000 0.194 132 E C 2.374 179.288 176.600 0.524 0.000 0.997 132 E CA 1.281 57.931 56.400 0.417 0.000 0.801 132 E CB -0.288 29.445 29.700 0.056 0.000 0.746 132 E HN 0.552 nan 8.360 nan 0.000 0.450 133 Q N -0.220 119.874 119.800 0.490 0.000 2.119 133 Q HA -0.055 4.275 4.340 -0.017 0.000 0.201 133 Q C 2.247 178.335 176.000 0.147 0.000 0.972 133 Q CA 1.350 57.439 55.803 0.478 0.000 0.847 133 Q CB -0.276 28.721 28.738 0.433 0.000 0.903 133 Q HN 0.312 nan 8.270 nan 0.000 0.433 134 A N 1.250 124.071 122.820 0.001 0.000 1.858 134 A HA -0.138 4.171 4.320 -0.017 0.000 0.216 134 A C 2.270 179.439 177.584 -0.691 0.000 1.190 134 A CA 1.087 52.862 52.037 -0.435 0.000 0.617 134 A CB -0.815 17.854 19.000 -0.551 0.000 0.827 134 A HN 0.283 nan 8.150 nan 0.000 0.443 135 L N -0.638 120.436 121.223 -0.248 0.000 2.042 135 L HA -0.225 4.105 4.340 -0.017 0.000 0.210 135 L C 3.043 179.707 176.870 -0.343 0.000 1.076 135 L CA 1.168 55.934 54.840 -0.123 0.000 0.749 135 L CB -0.580 41.627 42.059 0.248 0.000 0.893 135 L HN 0.440 nan 8.230 nan 0.000 0.432 136 A N -0.395 122.257 122.820 -0.280 0.000 2.019 136 A HA -0.205 4.104 4.320 -0.017 0.000 0.219 136 A C 1.878 179.041 177.584 -0.702 0.000 1.164 136 A CA 1.778 53.477 52.037 -0.564 0.000 0.644 136 A CB -0.412 18.174 19.000 -0.691 0.000 0.805 136 A HN 0.370 nan 8.150 nan 0.000 0.449 137 D N -0.402 119.707 120.400 -0.485 0.000 2.084 137 D HA -0.107 4.522 4.640 -0.017 0.000 0.196 137 D C 1.598 177.820 176.300 -0.129 0.000 0.985 137 D CA 1.159 55.054 54.000 -0.175 0.000 0.826 137 D CB -0.480 40.245 40.800 -0.125 0.000 0.978 137 D HN 0.435 nan 8.370 nan 0.000 0.456 138 F N 1.677 121.538 119.950 -0.149 0.000 2.134 138 F HA -0.043 4.474 4.527 -0.016 0.000 0.299 138 F C 2.539 178.013 175.800 -0.543 0.000 1.097 138 F CA 0.432 58.290 58.000 -0.236 0.000 1.264 138 F CB -1.377 37.530 39.000 -0.156 0.000 1.001 138 F HN -0.090 nan 8.300 nan 0.000 0.479 139 A N 0.228 122.778 122.820 -0.450 0.000 1.851 139 A HA -0.220 4.089 4.320 -0.017 0.000 0.216 139 A C 2.202 179.550 177.584 -0.394 0.000 1.195 139 A CA 1.924 53.592 52.037 -0.615 0.000 0.622 139 A CB -0.944 17.401 19.000 -1.091 0.000 0.831 139 A HN 0.428 nan 8.150 nan 0.000 0.444 140 E N -0.915 119.118 120.200 -0.278 0.000 2.153 140 E HA -0.177 4.163 4.350 -0.017 0.000 0.194 140 E C 1.901 178.366 176.600 -0.226 0.000 0.988 140 E CA 1.128 57.458 56.400 -0.118 0.000 0.811 140 E CB -0.222 29.517 29.700 0.064 0.000 0.746 140 E HN 0.496 nan 8.360 nan 0.000 0.466 141 L N 0.832 121.841 121.223 -0.358 0.000 2.072 141 L HA -0.104 4.225 4.340 -0.017 0.000 0.205 141 L C 2.058 178.587 176.870 -0.569 0.000 1.079 141 L CA 1.345 55.769 54.840 -0.694 0.000 0.752 141 L CB -0.376 41.428 42.059 -0.425 0.000 0.906 141 L HN 0.073 nan 8.230 nan 0.000 0.436 142 L N -0.754 120.161 121.223 -0.513 0.000 2.046 142 L HA -0.210 4.120 4.340 -0.017 0.000 0.208 142 L C 2.812 179.485 176.870 -0.330 0.000 1.077 142 L CA 1.308 55.863 54.840 -0.475 0.000 0.747 142 L CB -0.456 41.255 42.059 -0.580 0.000 0.896 142 L HN 0.240 nan 8.230 nan 0.000 0.432 143 R N -0.346 119.984 120.500 -0.283 0.000 2.083 143 R HA -0.183 4.146 4.340 -0.017 0.000 0.237 143 R C 2.356 178.566 176.300 -0.151 0.000 1.137 143 R CA 1.507 57.503 56.100 -0.175 0.000 0.951 143 R CB -0.614 29.620 30.300 -0.111 0.000 0.851 143 R HN 0.382 nan 8.270 nan 0.000 0.434 144 A N 1.271 123.965 122.820 -0.210 0.000 1.902 144 A HA -0.114 4.196 4.320 -0.017 0.000 0.217 144 A C 2.246 179.717 177.584 -0.187 0.000 1.181 144 A CA 1.099 53.031 52.037 -0.175 0.000 0.623 144 A CB -0.510 18.314 19.000 -0.294 0.000 0.818 144 A HN 0.171 nan 8.150 nan 0.000 0.443 145 L N -1.115 119.934 121.223 -0.290 0.000 2.083 145 L HA -0.182 4.147 4.340 -0.017 0.000 0.209 145 L C 2.903 179.697 176.870 -0.126 0.000 1.083 145 L CA 1.305 56.008 54.840 -0.228 0.000 0.752 145 L CB -0.443 41.441 42.059 -0.292 0.000 0.899 145 L HN 0.359 nan 8.230 nan 0.000 0.433 146 R N -0.336 120.094 120.500 -0.117 0.000 2.073 146 R HA -0.120 4.209 4.340 -0.017 0.000 0.234 146 R C 2.475 178.774 176.300 -0.003 0.000 1.134 146 R CA 1.278 57.350 56.100 -0.048 0.000 0.952 146 R CB -0.240 30.026 30.300 -0.057 0.000 0.850 146 R HN 0.377 nan 8.270 nan 0.000 0.433 147 R N 0.595 121.086 120.500 -0.015 0.000 2.075 147 R HA -0.111 4.219 4.340 -0.017 0.000 0.230 147 R C 1.829 178.148 176.300 0.031 0.000 1.140 147 R CA 1.670 57.778 56.100 0.013 0.000 0.928 147 R CB -0.452 29.855 30.300 0.012 0.000 0.834 147 R HN 0.178 nan 8.270 nan 0.000 0.429 148 D N 0.429 120.845 120.400 0.026 0.000 2.221 148 D HA -0.121 4.509 4.640 -0.017 0.000 0.204 148 D C 1.385 177.727 176.300 0.070 0.000 0.982 148 D CA 1.056 55.086 54.000 0.050 0.000 0.857 148 D CB 0.065 40.898 40.800 0.055 0.000 0.934 148 D HN 0.053 nan 8.370 nan 0.000 0.475 149 L N -1.097 120.172 121.223 0.077 0.000 2.616 149 L HA 0.316 4.646 4.340 -0.017 0.000 0.229 149 L C 1.142 178.130 176.870 0.196 0.000 1.110 149 L CA 0.318 55.248 54.840 0.150 0.000 0.884 149 L CB -0.063 42.075 42.059 0.131 0.000 1.115 149 L HN 0.093 nan 8.230 nan 0.000 0.481 150 G N 0.673 109.550 108.800 0.129 0.000 2.353 150 G HA2 -0.061 3.888 3.960 -0.017 0.000 0.294 150 G HA3 -0.061 3.888 3.960 -0.017 0.000 0.294 150 G C 0.394 175.379 174.900 0.142 0.000 1.077 150 G CA 0.342 45.505 45.100 0.106 0.000 1.098 150 G HN 0.627 nan 8.290 nan 0.000 0.511 151 A N -0.283 122.631 122.820 0.157 0.000 2.843 151 A HA 0.647 4.956 4.320 -0.017 0.000 0.248 151 A C 1.157 178.804 177.584 0.104 0.000 0.904 151 A CA 0.712 52.866 52.037 0.196 0.000 1.091 151 A CB 0.271 19.496 19.000 0.375 0.000 1.208 151 A HN 0.370 nan 8.150 nan 0.000 0.476 152 Q N 0.795 120.634 119.800 0.065 0.000 2.234 152 Q HA -0.173 4.156 4.340 -0.017 0.000 0.206 152 Q C 0.608 176.627 176.000 0.033 0.000 0.980 152 Q CA 2.104 57.928 55.803 0.036 0.000 0.869 152 Q CB -0.044 28.712 28.738 0.031 0.000 0.912 152 Q HN 0.857 nan 8.270 nan 0.000 0.436 153 D N -1.875 118.553 120.400 0.048 0.000 2.501 153 D HA 0.253 4.883 4.640 -0.017 0.000 0.224 153 D C -0.599 175.738 176.300 0.062 0.000 1.202 153 D CA -0.215 53.812 54.000 0.045 0.000 0.829 153 D CB 0.089 40.912 40.800 0.039 0.000 1.023 153 D HN 0.085 nan 8.370 nan 0.000 0.499 154 A N 1.543 124.413 122.820 0.084 0.000 2.347 154 A HA 0.518 4.828 4.320 -0.017 0.000 0.287 154 A C -2.369 175.261 177.584 0.077 0.000 1.199 154 A CA -1.222 50.886 52.037 0.118 0.000 0.851 154 A CB 0.167 19.284 19.000 0.195 0.000 1.118 154 A HN 0.040 nan 8.150 nan 0.000 0.525 155 P HA 0.330 nan 4.420 nan 0.000 0.269 155 P C -0.355 176.997 177.300 0.086 0.000 1.209 155 P CA 0.122 63.266 63.100 0.074 0.000 0.776 155 P CB 0.912 32.675 31.700 0.105 0.000 0.876 156 A N 3.243 126.089 122.820 0.043 0.000 2.342 156 A HA 0.691 5.001 4.320 -0.017 0.000 0.323 156 A C -0.798 176.827 177.584 0.069 0.000 1.125 156 A CA -0.579 51.494 52.037 0.060 0.000 0.785 156 A CB 0.647 19.611 19.000 -0.061 0.000 1.221 156 A HN 0.374 nan 8.150 nan 0.000 0.463 157 I N 1.988 122.666 120.570 0.180 0.000 2.406 157 I HA 0.458 4.618 4.170 -0.017 0.000 0.290 157 I C 0.618 176.692 176.117 -0.071 0.000 0.999 157 I CA -0.333 60.970 61.300 0.005 0.000 1.124 157 I CB 1.113 39.096 38.000 -0.028 0.000 1.289 157 I HN 0.752 nan 8.210 nan 0.000 0.441 158 A N 7.051 129.711 122.820 -0.266 0.000 2.363 158 A HA 0.721 5.030 4.320 -0.017 0.000 0.270 158 A C -1.006 176.270 177.584 -0.512 0.000 1.121 158 A CA 0.032 51.913 52.037 -0.259 0.000 0.800 158 A CB 0.109 18.934 19.000 -0.291 0.000 1.052 158 A HN 0.520 nan 8.150 nan 0.000 0.493 159 F N 0.837 120.521 119.950 -0.443 0.000 2.556 159 F HA 0.686 5.202 4.527 -0.019 0.000 0.314 159 F C 0.655 175.876 175.800 -0.965 0.000 1.106 159 F CA -0.021 57.654 58.000 -0.542 0.000 0.911 159 F CB 3.026 41.764 39.000 -0.436 0.000 1.190 159 F HN 0.852 nan 8.300 nan 0.000 0.448 160 G N 0.527 108.914 108.800 -0.687 0.000 2.702 160 G HA2 0.541 4.490 3.960 -0.017 0.000 0.296 160 G HA3 0.541 4.490 3.960 -0.017 0.000 0.296 160 G C -1.673 172.893 174.900 -0.557 0.000 1.463 160 G CA -0.668 43.837 45.100 -0.993 0.000 0.890 160 G HN 0.899 nan 8.290 nan 0.000 0.534 161 G N -0.554 107.926 108.800 -0.533 0.000 2.448 161 G HA2 0.699 4.648 3.960 -0.017 0.000 0.324 161 G HA3 0.699 4.648 3.960 -0.017 0.000 0.324 161 G C 0.421 175.036 174.900 -0.475 0.000 1.203 161 G CA 0.923 45.634 45.100 -0.648 0.000 0.954 161 G HN 1.952 nan 8.290 nan 0.000 0.480 162 S N -0.102 115.439 115.700 -0.265 0.000 4.064 162 S HA -0.390 4.069 4.470 -0.017 0.000 0.625 162 S C 1.447 175.957 174.600 -0.150 0.000 2.010 162 S CA 1.635 59.778 58.200 -0.096 0.000 4.186 162 S CB -1.695 61.604 63.200 0.165 0.000 0.211 162 S HN 1.806 nan 8.310 nan 0.000 0.605 163 Y N 2.501 122.629 120.300 -0.286 0.000 2.421 163 Y HA 0.216 4.754 4.550 -0.021 0.000 0.292 163 Y C 2.151 177.886 175.900 -0.275 0.000 1.136 163 Y CA 2.160 60.097 58.100 -0.272 0.000 1.255 163 Y CB -1.034 37.240 38.460 -0.311 0.000 0.991 163 Y HN 0.490 nan 8.280 nan 0.000 0.552 164 G N -0.330 108.133 108.800 -0.562 0.000 2.443 164 G HA2 -0.164 3.785 3.960 -0.017 0.000 0.219 164 G HA3 -0.164 3.785 3.960 -0.017 0.000 0.219 164 G C 1.844 176.362 174.900 -0.637 0.000 1.131 164 G CA 0.566 45.254 45.100 -0.687 0.000 0.775 164 G HN 0.578 nan 8.290 nan 0.000 0.547 165 G N 0.530 109.029 108.800 -0.502 0.000 2.421 165 G HA2 -0.083 3.867 3.960 -0.017 0.000 0.217 165 G HA3 -0.083 3.867 3.960 -0.017 0.000 0.217 165 G C 1.810 176.451 174.900 -0.432 0.000 1.143 165 G CA 0.668 45.515 45.100 -0.421 0.000 0.784 165 G HN 0.416 nan 8.290 nan 0.000 0.541 166 M N -0.132 119.188 119.600 -0.468 0.000 2.156 166 M HA 0.173 4.642 4.480 -0.017 0.000 0.264 166 M C 2.473 178.133 176.300 -1.066 0.000 1.067 166 M CA 0.889 55.751 55.300 -0.731 0.000 1.131 166 M CB -0.254 32.044 32.600 -0.502 0.000 1.368 166 M HN 0.114 nan 8.290 nan 0.000 0.416 167 L N -1.172 119.629 121.223 -0.704 0.000 2.046 167 L HA -0.211 4.119 4.340 -0.017 0.000 0.208 167 L C 2.682 179.346 176.870 -0.342 0.000 1.077 167 L CA 0.935 55.518 54.840 -0.428 0.000 0.747 167 L CB -0.723 41.139 42.059 -0.328 0.000 0.896 167 L HN 0.295 nan 8.230 nan 0.000 0.432 168 S N -0.325 115.105 115.700 -0.450 0.000 2.359 168 S HA -0.254 4.205 4.470 -0.017 0.000 0.222 168 S C 2.140 176.527 174.600 -0.355 0.000 1.038 168 S CA 1.575 59.523 58.200 -0.419 0.000 1.051 168 S CB -0.198 62.709 63.200 -0.489 0.000 0.944 168 S HN 0.484 nan 8.310 nan 0.000 0.433 169 A N 0.517 123.094 122.820 -0.405 0.000 1.883 169 A HA -0.094 4.216 4.320 -0.017 0.000 0.217 169 A C 1.998 179.507 177.584 -0.126 0.000 1.186 169 A CA 1.853 53.699 52.037 -0.318 0.000 0.624 169 A CB -1.128 17.708 19.000 -0.273 0.000 0.822 169 A HN 0.655 nan 8.150 nan 0.000 0.444 170 Y N -0.916 119.255 120.300 -0.215 0.000 2.224 170 Y HA -0.117 4.421 4.550 -0.019 0.000 0.289 170 Y C 2.201 178.087 175.900 -0.023 0.000 1.146 170 Y CA 0.712 58.708 58.100 -0.173 0.000 1.182 170 Y CB -1.182 37.075 38.460 -0.338 0.000 0.983 170 Y HN 0.300 nan 8.280 nan 0.000 0.524 171 L N 0.326 121.621 121.223 0.120 0.000 2.093 171 L HA -0.143 4.187 4.340 -0.017 0.000 0.208 171 L C 2.569 179.486 176.870 0.077 0.000 1.085 171 L CA 1.620 56.545 54.840 0.141 0.000 0.755 171 L CB -0.469 41.593 42.059 0.006 0.000 0.904 171 L HN 0.020 nan 8.230 nan 0.000 0.435 172 R N -0.837 119.627 120.500 -0.060 0.000 2.090 172 R HA -0.062 4.267 4.340 -0.017 0.000 0.228 172 R C 2.047 178.315 176.300 -0.054 0.000 1.110 172 R CA 1.769 57.801 56.100 -0.113 0.000 0.973 172 R CB -0.428 29.720 30.300 -0.253 0.000 0.869 172 R HN 0.352 nan 8.270 nan 0.000 0.440 173 M N 0.205 119.765 119.600 -0.067 0.000 2.067 173 M HA -0.112 4.357 4.480 -0.017 0.000 0.260 173 M C 1.812 178.113 176.300 0.002 0.000 1.069 173 M CA 1.737 56.968 55.300 -0.114 0.000 1.117 173 M CB -0.072 32.269 32.600 -0.432 0.000 1.334 173 M HN -0.054 nan 8.290 nan 0.000 0.407 174 K N -0.653 119.760 120.400 0.021 0.000 2.137 174 K HA 0.001 4.311 4.320 -0.017 0.000 0.202 174 K C 0.106 176.561 176.600 -0.242 0.000 1.052 174 K CA 1.185 57.422 56.287 -0.083 0.000 0.961 174 K CB 0.002 32.459 32.500 -0.071 0.000 0.741 174 K HN 0.389 nan 8.250 nan 0.000 0.452 175 Y N 1.130 121.498 120.300 0.113 0.000 2.553 175 Y HA 0.207 4.747 4.550 -0.016 0.000 0.369 175 Y C -1.791 174.153 175.900 0.073 0.000 0.964 175 Y CA -1.851 56.340 58.100 0.152 0.000 1.156 175 Y CB 1.008 39.469 38.460 0.002 0.000 1.218 175 Y HN 0.011 nan 8.280 nan 0.000 0.630 176 P HA -0.140 nan 4.420 nan 0.000 0.237 176 P C 0.889 178.257 177.300 0.113 0.000 1.178 176 P CA 1.327 64.484 63.100 0.095 0.000 0.766 176 P CB 0.114 31.848 31.700 0.056 0.000 0.876 177 H N -1.069 118.006 119.070 0.009 0.000 2.551 177 H HA 0.192 4.737 4.556 -0.018 0.000 0.266 177 H C 1.484 176.809 175.328 -0.005 0.000 0.964 177 H CA 0.275 56.326 56.048 0.005 0.000 1.180 177 H CB -0.939 28.835 29.762 0.019 0.000 1.408 177 H HN 0.173 nan 8.280 nan 0.000 0.563 178 L N 0.796 121.774 121.223 -0.409 0.000 2.470 178 L HA 0.174 4.503 4.340 -0.017 0.000 0.219 178 L C 0.346 177.072 176.870 -0.241 0.000 1.071 178 L CA 0.017 54.635 54.840 -0.370 0.000 0.850 178 L CB 0.762 42.536 42.059 -0.476 0.000 1.040 178 L HN 0.094 nan 8.230 nan 0.000 0.475 179 V N -3.555 116.248 119.914 -0.185 0.000 2.531 179 V HA 0.693 4.803 4.120 -0.017 0.000 0.301 179 V C 0.597 176.596 176.094 -0.159 0.000 1.034 179 V CA -0.453 61.744 62.300 -0.172 0.000 0.865 179 V CB 1.388 33.086 31.823 -0.208 0.000 0.995 179 V HN 0.028 nan 8.190 nan 0.000 0.424 180 A N 3.335 126.070 122.820 -0.142 0.000 2.119 180 A HA 0.717 5.027 4.320 -0.017 0.000 0.216 180 A C 1.241 178.589 177.584 -0.393 0.000 1.152 180 A CA 1.100 53.040 52.037 -0.162 0.000 0.708 180 A CB -0.419 18.557 19.000 -0.039 0.000 0.805 180 A HN 2.018 nan 8.150 nan 0.000 0.460 181 G N -3.083 105.424 108.800 -0.488 0.000 2.466 181 G HA2 0.637 4.586 3.960 -0.017 0.000 0.291 181 G HA3 0.637 4.586 3.960 -0.017 0.000 0.291 181 G C -1.406 173.079 174.900 -0.692 0.000 1.460 181 G CA 0.076 44.567 45.100 -1.016 0.000 0.791 181 G HN 1.118 nan 8.290 nan 0.000 0.505 182 A N -0.490 121.860 122.820 -0.782 0.000 2.455 182 A HA 0.733 5.043 4.320 -0.017 0.000 0.300 182 A C -1.549 175.831 177.584 -0.340 0.000 1.040 182 A CA -0.618 51.117 52.037 -0.503 0.000 0.697 182 A CB 1.940 20.658 19.000 -0.470 0.000 1.265 182 A HN 1.819 nan 8.150 nan 0.000 0.407 183 L N 2.583 123.532 121.223 -0.458 0.000 2.262 183 L HA 0.738 5.068 4.340 -0.017 0.000 0.288 183 L C 0.203 176.853 176.870 -0.367 0.000 1.035 183 L CA -0.315 54.317 54.840 -0.348 0.000 0.820 183 L CB 0.792 42.624 42.059 -0.379 0.000 1.204 183 L HN 0.870 nan 8.230 nan 0.000 0.424 184 A N 5.313 127.900 122.820 -0.388 0.000 2.540 184 A HA 0.805 5.115 4.320 -0.017 0.000 0.340 184 A C 0.063 177.526 177.584 -0.202 0.000 1.424 184 A CA -0.106 51.695 52.037 -0.393 0.000 0.940 184 A CB -0.042 18.572 19.000 -0.644 0.000 1.149 184 A HN 0.967 nan 8.150 nan 0.000 0.505 185 A N 1.888 124.617 122.820 -0.152 0.000 2.289 185 A HA 0.604 4.914 4.320 -0.017 0.000 0.298 185 A C 0.877 178.451 177.584 -0.016 0.000 1.208 185 A CA -0.023 51.993 52.037 -0.035 0.000 0.845 185 A CB -0.252 18.761 19.000 0.022 0.000 1.125 185 A HN 1.743 nan 8.150 nan 0.000 0.517 186 S N -0.034 115.701 115.700 0.058 0.000 3.550 186 S HA -0.172 4.288 4.470 -0.017 0.000 0.372 186 S C 0.416 175.052 174.600 0.060 0.000 0.966 186 S CA 0.706 58.951 58.200 0.075 0.000 1.229 186 S CB -1.604 61.571 63.200 -0.043 0.000 0.917 186 S HN 1.936 nan 8.310 nan 0.000 0.496 187 A N 1.915 124.791 122.820 0.093 0.000 2.294 187 A HA 0.591 4.900 4.320 -0.017 0.000 0.316 187 A C -1.609 176.051 177.584 0.125 0.000 1.359 187 A CA -1.674 50.398 52.037 0.059 0.000 0.956 187 A CB 0.365 19.386 19.000 0.034 0.000 1.155 187 A HN 0.216 nan 8.150 nan 0.000 0.544 188 P HA 0.097 nan 4.420 nan 0.000 0.220 188 P C 1.197 178.599 177.300 0.170 0.000 1.806 188 P CA -0.097 63.128 63.100 0.209 0.000 0.976 188 P CB -0.226 31.689 31.700 0.358 0.000 1.952 189 V N -0.840 119.141 119.914 0.112 0.000 2.453 189 V HA -0.275 3.834 4.120 -0.017 0.000 0.252 189 V C 1.946 178.117 176.094 0.128 0.000 1.068 189 V CA 1.489 63.860 62.300 0.119 0.000 1.070 189 V CB -1.550 30.329 31.823 0.093 0.000 0.664 189 V HN 0.111 nan 8.190 nan 0.000 0.461 190 L N 0.618 121.902 121.223 0.103 0.000 2.034 190 L HA 0.102 4.431 4.340 -0.017 0.000 0.203 190 L C 3.105 180.058 176.870 0.139 0.000 1.074 190 L CA 1.484 56.386 54.840 0.104 0.000 0.748 190 L CB -1.144 40.963 42.059 0.080 0.000 0.905 190 L HN 0.361 nan 8.230 nan 0.000 0.439 191 A N 0.589 123.531 122.820 0.204 0.000 1.917 191 A HA -0.196 4.114 4.320 -0.017 0.000 0.219 191 A C 2.312 179.989 177.584 0.155 0.000 1.182 191 A CA 2.240 54.417 52.037 0.233 0.000 0.633 191 A CB -1.101 18.197 19.000 0.496 0.000 0.819 191 A HN 0.359 nan 8.150 nan 0.000 0.448 192 V N -2.977 117.052 119.914 0.191 0.000 2.759 192 V HA 0.068 4.178 4.120 -0.017 0.000 0.256 192 V C 2.205 178.372 176.094 0.123 0.000 1.080 192 V CA 1.740 64.134 62.300 0.157 0.000 1.101 192 V CB -1.194 30.739 31.823 0.184 0.000 0.698 192 V HN 0.550 nan 8.190 nan 0.000 0.477 193 A N -0.014 122.878 122.820 0.121 0.000 2.251 193 A HA 0.508 4.817 4.320 -0.017 0.000 0.209 193 A C 1.991 179.613 177.584 0.063 0.000 1.187 193 A CA 0.831 52.926 52.037 0.097 0.000 0.823 193 A CB -0.743 18.319 19.000 0.104 0.000 0.846 193 A HN 1.733 nan 8.150 nan 0.000 0.486 194 G N -1.117 107.709 108.800 0.045 0.000 2.141 194 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.242 194 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.242 194 G C 0.064 174.976 174.900 0.020 0.000 0.982 194 G CA 0.308 45.416 45.100 0.012 0.000 0.662 194 G HN 0.438 nan 8.290 nan 0.000 0.527 195 L N 0.019 121.269 121.223 0.044 0.000 2.421 195 L HA 0.665 4.994 4.340 -0.017 0.000 0.263 195 L C 1.479 178.389 176.870 0.068 0.000 1.122 195 L CA 0.209 55.081 54.840 0.054 0.000 0.804 195 L CB 0.889 42.986 42.059 0.063 0.000 1.150 195 L HN 1.166 nan 8.230 nan 0.000 0.457 196 G N 1.082 109.924 108.800 0.070 0.000 2.741 196 G HA2 -0.219 3.730 3.960 -0.017 0.000 0.222 196 G HA3 -0.219 3.730 3.960 -0.017 0.000 0.222 196 G C -0.922 174.034 174.900 0.093 0.000 1.364 196 G CA -0.509 44.645 45.100 0.090 0.000 0.866 196 G HN 0.720 nan 8.290 nan 0.000 0.555 197 D N 0.058 120.533 120.400 0.125 0.000 2.264 197 D HA 0.439 5.069 4.640 -0.017 0.000 0.250 197 D C 1.880 178.307 176.300 0.211 0.000 1.113 197 D CA 0.513 54.593 54.000 0.133 0.000 0.871 197 D CB 1.293 42.162 40.800 0.114 0.000 1.167 197 D HN 0.706 nan 8.370 nan 0.000 0.447 198 S N 3.129 118.935 115.700 0.176 0.000 2.555 198 S HA -0.073 4.386 4.470 -0.017 0.000 0.230 198 S C 0.939 175.763 174.600 0.374 0.000 0.978 198 S CA 0.416 58.759 58.200 0.239 0.000 0.934 198 S CB 0.038 63.319 63.200 0.135 0.000 0.766 198 S HN 0.441 nan 8.310 nan 0.000 0.533 199 N N 1.040 119.896 118.700 0.259 0.000 2.356 199 N HA 0.019 4.749 4.740 -0.017 0.000 0.178 199 N C 1.736 177.335 175.510 0.149 0.000 1.075 199 N CA 0.367 53.542 53.050 0.208 0.000 0.889 199 N CB -0.402 38.164 38.487 0.132 0.000 0.999 199 N HN 0.503 nan 8.380 nan 0.000 0.464 200 Q N 0.855 120.746 119.800 0.151 0.000 2.096 200 Q HA -0.191 4.138 4.340 -0.017 0.000 0.208 200 Q C 1.710 177.609 176.000 -0.168 0.000 0.993 200 Q CA 1.336 57.162 55.803 0.039 0.000 0.862 200 Q CB -0.450 28.360 28.738 0.120 0.000 0.915 200 Q HN 0.341 nan 8.270 nan 0.000 0.416 201 F N 0.209 119.786 119.950 -0.622 0.000 2.075 201 F HA -0.214 4.303 4.527 -0.016 0.000 0.297 201 F C 1.850 177.143 175.800 -0.844 0.000 1.113 201 F CA 1.682 58.995 58.000 -1.144 0.000 1.218 201 F CB -0.476 37.106 39.000 -2.363 0.000 0.984 201 F HN 0.057 nan 8.300 nan 0.000 0.472 202 F N 0.379 120.161 119.950 -0.280 0.000 2.325 202 F HA 0.000 4.516 4.527 -0.018 0.000 0.299 202 F C 2.538 178.279 175.800 -0.099 0.000 1.090 202 F CA 1.239 59.103 58.000 -0.225 0.000 1.392 202 F CB -0.896 38.013 39.000 -0.152 0.000 1.053 202 F HN -0.078 nan 8.300 nan 0.000 0.521 203 R N 0.546 121.054 120.500 0.014 0.000 2.092 203 R HA -0.136 4.193 4.340 -0.017 0.000 0.231 203 R C 1.513 177.766 176.300 -0.079 0.000 1.119 203 R CA 1.850 57.946 56.100 -0.007 0.000 0.970 203 R CB -0.291 30.005 30.300 -0.007 0.000 0.864 203 R HN 0.086 nan 8.270 nan 0.000 0.440 204 D N -0.172 120.107 120.400 -0.202 0.000 2.149 204 D HA -0.088 4.541 4.640 -0.017 0.000 0.201 204 D C 1.905 178.068 176.300 -0.229 0.000 0.972 204 D CA 0.958 54.818 54.000 -0.234 0.000 0.835 204 D CB 0.020 40.633 40.800 -0.313 0.000 0.966 204 D HN 0.067 nan 8.370 nan 0.000 0.476 205 V N 0.777 120.503 119.914 -0.313 0.000 2.343 205 V HA -0.223 3.887 4.120 -0.017 0.000 0.247 205 V C 2.415 178.608 176.094 0.165 0.000 1.051 205 V CA 1.844 64.082 62.300 -0.103 0.000 1.036 205 V CB -0.812 30.932 31.823 -0.132 0.000 0.654 205 V HN 0.223 nan 8.190 nan 0.000 0.451 206 T N 0.625 115.245 114.554 0.110 0.000 2.684 206 T HA -0.210 4.129 4.350 -0.017 0.000 0.267 206 T C 2.056 176.787 174.700 0.052 0.000 1.036 206 T CA 1.763 63.875 62.100 0.021 0.000 1.148 206 T CB -0.471 68.360 68.868 -0.061 0.000 0.863 206 T HN 0.579 nan 8.240 nan 0.000 0.436 207 A N 1.456 124.283 122.820 0.012 0.000 1.972 207 A HA -0.029 4.281 4.320 -0.017 0.000 0.219 207 A C 2.266 179.850 177.584 0.000 0.000 1.169 207 A CA 2.236 54.269 52.037 -0.006 0.000 0.635 207 A CB -1.358 17.620 19.000 -0.037 0.000 0.810 207 A HN 0.656 nan 8.150 nan 0.000 0.446 208 D N -1.258 119.148 120.400 0.011 0.000 2.117 208 D HA -0.103 4.527 4.640 -0.017 0.000 0.197 208 D C 1.734 177.952 176.300 -0.136 0.000 0.987 208 D CA 1.439 55.395 54.000 -0.074 0.000 0.829 208 D CB -0.630 40.104 40.800 -0.110 0.000 0.961 208 D HN 0.511 nan 8.370 nan 0.000 0.460 209 F N 0.133 120.069 119.950 -0.024 0.000 2.206 209 F HA 0.111 4.627 4.527 -0.018 0.000 0.298 209 F C 2.525 178.309 175.800 -0.027 0.000 1.090 209 F CA 1.358 59.356 58.000 -0.003 0.000 1.323 209 F CB 0.133 39.159 39.000 0.044 0.000 1.028 209 F HN 0.087 nan 8.300 nan 0.000 0.492 210 E N 0.449 120.710 120.200 0.102 0.000 2.106 210 E HA -0.104 4.235 4.350 -0.017 0.000 0.192 210 E C 2.445 179.044 176.600 -0.002 0.000 0.984 210 E CA 1.443 57.862 56.400 0.031 0.000 0.806 210 E CB -0.712 28.992 29.700 0.006 0.000 0.750 210 E HN 0.258 nan 8.360 nan 0.000 0.458 211 G N -0.829 107.958 108.800 -0.023 0.000 2.408 211 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.217 211 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.217 211 G C 1.713 176.581 174.900 -0.053 0.000 1.150 211 G CA 1.299 46.373 45.100 -0.042 0.000 0.776 211 G HN 0.502 nan 8.290 nan 0.000 0.542 212 Q N -0.534 119.221 119.800 -0.076 0.000 1.994 212 Q HA 0.316 4.646 4.340 -0.017 0.000 0.198 212 Q C 1.568 177.547 176.000 -0.035 0.000 0.976 212 Q CA 1.574 57.328 55.803 -0.082 0.000 0.828 212 Q CB -0.258 28.390 28.738 -0.149 0.000 0.894 212 Q HN 0.511 nan 8.270 nan 0.000 0.432 213 S N -0.875 114.823 115.700 -0.004 0.000 2.689 213 S HA 0.482 4.942 4.470 -0.017 0.000 0.274 213 S C -2.527 172.086 174.600 0.020 0.000 1.176 213 S CA -0.889 57.318 58.200 0.011 0.000 1.014 213 S CB 1.905 65.117 63.200 0.019 0.000 1.071 213 S HN 0.114 nan 8.310 nan 0.000 0.478 214 P HA -0.041 nan 4.420 nan 0.000 0.218 214 P C 1.190 178.490 177.300 -0.000 0.000 1.148 214 P CA 0.843 63.943 63.100 0.000 0.000 0.822 214 P CB 0.221 31.917 31.700 -0.007 0.000 0.784 215 K N -0.923 119.480 120.400 0.004 0.000 2.097 215 K HA -0.153 4.156 4.320 -0.017 0.000 0.206 215 K C 2.121 178.729 176.600 0.012 0.000 1.049 215 K CA 1.151 57.441 56.287 0.005 0.000 0.933 215 K CB -0.764 31.741 32.500 0.007 0.000 0.717 215 K HN 0.117 nan 8.250 nan 0.000 0.442 216 c N 0.994 119.615 118.600 0.034 0.000 2.436 216 c HA -0.136 4.423 4.570 -0.017 0.000 0.277 216 c C 2.830 176.945 174.090 0.042 0.000 1.241 216 c CA 2.058 58.428 56.329 0.068 0.000 1.721 216 c CB -1.163 41.427 42.510 0.134 0.000 2.043 216 c HN 0.723 nan 8.230 nan 0.000 0.472 217 T N -0.961 113.604 114.554 0.018 0.000 2.759 217 T HA -0.262 4.077 4.350 -0.017 0.000 0.269 217 T C 1.717 176.362 174.700 -0.093 0.000 1.042 217 T CA 1.995 64.055 62.100 -0.066 0.000 1.140 217 T CB -0.633 68.193 68.868 -0.069 0.000 0.864 217 T HN 0.628 nan 8.240 nan 0.000 0.455 218 Q N 1.876 121.644 119.800 -0.053 0.000 2.119 218 Q HA 0.112 4.441 4.340 -0.017 0.000 0.201 218 Q C 2.484 178.456 176.000 -0.047 0.000 0.972 218 Q CA 1.972 57.746 55.803 -0.049 0.000 0.847 218 Q CB -1.134 27.587 28.738 -0.029 0.000 0.903 218 Q HN 0.628 nan 8.270 nan 0.000 0.433 219 G N -0.609 108.172 108.800 -0.033 0.000 2.402 219 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.216 219 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.216 219 G C 1.405 176.269 174.900 -0.059 0.000 1.162 219 G CA 0.988 46.072 45.100 -0.026 0.000 0.777 219 G HN 0.299 nan 8.290 nan 0.000 0.539 220 V N 0.822 120.679 119.914 -0.095 0.000 2.270 220 V HA -0.173 3.937 4.120 -0.017 0.000 0.245 220 V C 2.913 178.900 176.094 -0.179 0.000 1.043 220 V CA 2.039 64.222 62.300 -0.195 0.000 1.014 220 V CB -0.549 31.087 31.823 -0.312 0.000 0.645 220 V HN 0.307 nan 8.190 nan 0.000 0.447 221 R N 0.005 120.432 120.500 -0.123 0.000 2.083 221 R HA -0.201 4.129 4.340 -0.017 0.000 0.237 221 R C 2.322 178.604 176.300 -0.029 0.000 1.137 221 R CA 1.886 57.945 56.100 -0.068 0.000 0.951 221 R CB -0.386 29.854 30.300 -0.101 0.000 0.851 221 R HN 0.613 nan 8.270 nan 0.000 0.434 222 E N 0.416 120.592 120.200 -0.040 0.000 2.077 222 E HA -0.176 4.164 4.350 -0.017 0.000 0.193 222 E C 2.067 178.663 176.600 -0.007 0.000 0.989 222 E CA 1.172 57.562 56.400 -0.017 0.000 0.800 222 E CB -0.086 29.605 29.700 -0.015 0.000 0.746 222 E HN 0.383 nan 8.360 nan 0.000 0.452 223 A N 0.660 123.450 122.820 -0.050 0.000 1.898 223 A HA -0.154 4.156 4.320 -0.017 0.000 0.216 223 A C 1.857 179.417 177.584 -0.040 0.000 1.181 223 A CA 1.031 53.028 52.037 -0.067 0.000 0.620 223 A CB -0.639 18.272 19.000 -0.148 0.000 0.819 223 A HN 0.156 nan 8.150 nan 0.000 0.442 224 F N -0.040 119.863 119.950 -0.078 0.000 2.134 224 F HA -0.098 4.418 4.527 -0.018 0.000 0.299 224 F C 2.415 178.172 175.800 -0.072 0.000 1.097 224 F CA 1.482 59.392 58.000 -0.151 0.000 1.264 224 F CB -0.503 38.266 39.000 -0.385 0.000 1.001 224 F HN 0.235 nan 8.300 nan 0.000 0.479 225 R N 0.369 120.939 120.500 0.117 0.000 2.073 225 R HA -0.196 4.134 4.340 -0.017 0.000 0.234 225 R C 2.139 178.503 176.300 0.107 0.000 1.134 225 R CA 1.804 57.950 56.100 0.078 0.000 0.952 225 R CB -0.350 29.970 30.300 0.033 0.000 0.850 225 R HN 0.319 nan 8.270 nan 0.000 0.433 226 Q N 0.145 120.002 119.800 0.096 0.000 2.096 226 Q HA -0.182 4.147 4.340 -0.017 0.000 0.204 226 Q C 2.214 178.303 176.000 0.148 0.000 0.982 226 Q CA 1.997 57.861 55.803 0.100 0.000 0.850 226 Q CB -0.156 28.629 28.738 0.079 0.000 0.901 226 Q HN 0.439 nan 8.270 nan 0.000 0.422 227 I N 0.768 121.456 120.570 0.196 0.000 2.142 227 I HA -0.316 3.843 4.170 -0.017 0.000 0.240 227 I C 2.536 178.830 176.117 0.295 0.000 1.078 227 I CA 1.276 62.731 61.300 0.258 0.000 1.343 227 I CB -0.318 37.842 38.000 0.267 0.000 1.046 227 I HN 0.165 nan 8.210 nan 0.000 0.405 228 K N 1.038 121.627 120.400 0.315 0.000 2.009 228 K HA -0.258 4.051 4.320 -0.017 0.000 0.210 228 K C 1.663 178.385 176.600 0.203 0.000 1.049 228 K CA 2.307 58.753 56.287 0.266 0.000 0.929 228 K CB -0.141 32.516 32.500 0.262 0.000 0.714 228 K HN 0.203 nan 8.250 nan 0.000 0.440 229 D N 0.774 121.267 120.400 0.155 0.000 2.144 229 D HA -0.129 4.500 4.640 -0.017 0.000 0.199 229 D C 2.000 178.354 176.300 0.091 0.000 0.984 229 D CA 0.946 55.008 54.000 0.105 0.000 0.834 229 D CB -0.087 40.758 40.800 0.074 0.000 0.955 229 D HN 0.257 nan 8.370 nan 0.000 0.465 230 L N -0.709 120.584 121.223 0.117 0.000 2.109 230 L HA -0.087 4.242 4.340 -0.017 0.000 0.207 230 L C 2.251 179.103 176.870 -0.029 0.000 1.086 230 L CA 0.627 55.496 54.840 0.048 0.000 0.760 230 L CB -0.283 41.823 42.059 0.078 0.000 0.910 230 L HN -0.036 nan 8.230 nan 0.000 0.437 231 F N 0.033 119.941 119.950 -0.070 0.000 2.102 231 F HA -0.252 4.265 4.527 -0.018 0.000 0.298 231 F C 2.296 178.035 175.800 -0.102 0.000 1.105 231 F CA 1.367 59.320 58.000 -0.079 0.000 1.239 231 F CB -0.198 38.843 39.000 0.069 0.000 0.991 231 F HN -0.071 nan 8.300 nan 0.000 0.474 232 L N -0.627 120.687 121.223 0.152 0.000 2.127 232 L HA -0.261 4.069 4.340 -0.017 0.000 0.211 232 L C 2.058 178.922 176.870 -0.011 0.000 1.089 232 L CA 1.378 56.267 54.840 0.083 0.000 0.757 232 L CB -0.581 41.529 42.059 0.085 0.000 0.899 232 L HN 0.180 nan 8.230 nan 0.000 0.434 233 Q N -0.492 119.268 119.800 -0.068 0.000 2.472 233 Q HA 0.052 4.381 4.340 -0.017 0.000 0.208 233 Q C 1.411 177.273 176.000 -0.230 0.000 0.958 233 Q CA 0.566 56.303 55.803 -0.110 0.000 0.932 233 Q CB 0.287 28.976 28.738 -0.081 0.000 1.007 233 Q HN 0.562 nan 8.270 nan 0.000 0.508 234 G N 0.400 108.927 108.800 -0.455 0.000 2.153 234 G HA2 -0.335 3.614 3.960 -0.017 0.000 0.252 234 G HA3 -0.335 3.614 3.960 -0.017 0.000 0.252 234 G C 0.324 174.689 174.900 -0.892 0.000 0.994 234 G CA 0.204 44.786 45.100 -0.862 0.000 0.698 234 G HN 0.459 nan 8.290 nan 0.000 0.521 235 A N -0.042 122.398 122.820 -0.634 0.000 3.197 235 A HA 0.661 4.970 4.320 -0.017 0.000 0.263 235 A C 1.209 178.587 177.584 -0.343 0.000 1.524 235 A CA 0.269 52.094 52.037 -0.355 0.000 1.176 235 A CB -0.406 18.490 19.000 -0.172 0.000 1.096 235 A HN 0.515 nan 8.150 nan 0.000 0.655 236 Y N -0.019 120.134 120.300 -0.246 0.000 2.207 236 Y HA -0.224 4.315 4.550 -0.017 0.000 0.287 236 Y C 1.780 177.606 175.900 -0.124 0.000 1.156 236 Y CA 1.677 59.568 58.100 -0.349 0.000 1.182 236 Y CB -0.299 37.941 38.460 -0.368 0.000 0.979 236 Y HN 0.430 nan 8.280 nan 0.000 0.521 237 D N -0.852 119.593 120.400 0.077 0.000 2.144 237 D HA -0.114 4.516 4.640 -0.017 0.000 0.200 237 D C 2.091 178.474 176.300 0.138 0.000 0.978 237 D CA 1.729 55.786 54.000 0.095 0.000 0.833 237 D CB -0.488 40.335 40.800 0.038 0.000 0.961 237 D HN 0.315 nan 8.370 nan 0.000 0.470 238 T N 0.470 115.079 114.554 0.091 0.000 2.746 238 T HA -0.093 4.246 4.350 -0.017 0.000 0.267 238 T C 2.280 177.109 174.700 0.215 0.000 1.039 238 T CA 0.966 63.151 62.100 0.142 0.000 1.142 238 T CB -0.359 68.552 68.868 0.070 0.000 0.866 238 T HN -0.011 nan 8.240 nan 0.000 0.444 239 V N 1.573 121.598 119.914 0.185 0.000 2.261 239 V HA -0.169 3.941 4.120 -0.017 0.000 0.246 239 V C 2.618 178.893 176.094 0.302 0.000 1.047 239 V CA 1.771 64.227 62.300 0.259 0.000 1.015 239 V CB -0.715 31.295 31.823 0.311 0.000 0.642 239 V HN 0.350 nan 8.190 nan 0.000 0.446 240 R N -0.768 119.888 120.500 0.260 0.000 2.094 240 R HA -0.249 4.080 4.340 -0.017 0.000 0.239 240 R C 2.349 178.800 176.300 0.252 0.000 1.137 240 R CA 2.541 58.789 56.100 0.247 0.000 0.943 240 R CB -0.453 29.971 30.300 0.207 0.000 0.850 240 R HN 0.719 nan 8.270 nan 0.000 0.433 241 W N 1.574 122.924 121.300 0.084 0.000 2.353 241 W HA -0.201 4.448 4.660 -0.017 0.000 0.319 241 W C 1.648 178.208 176.519 0.068 0.000 1.207 241 W CA 1.483 58.863 57.345 0.057 0.000 1.291 241 W CB -0.140 29.345 29.460 0.041 0.000 1.159 241 W HN 0.184 nan 8.180 nan 0.000 0.478 242 E N -0.042 120.297 120.200 0.231 0.000 2.047 242 E HA -0.209 4.131 4.350 -0.017 0.000 0.191 242 E C 1.898 178.578 176.600 0.134 0.000 0.987 242 E CA 1.292 57.779 56.400 0.146 0.000 0.799 242 E CB -1.344 28.488 29.700 0.221 0.000 0.752 242 E HN 0.298 nan 8.360 nan 0.000 0.449 243 F N 0.839 120.840 119.950 0.084 0.000 2.456 243 F HA 0.160 4.676 4.527 -0.018 0.000 0.298 243 F C 1.078 176.929 175.800 0.084 0.000 1.104 243 F CA 1.304 59.377 58.000 0.122 0.000 1.435 243 F CB 0.239 39.348 39.000 0.182 0.000 1.078 243 F HN 0.160 nan 8.300 nan 0.000 0.546 244 G N 1.927 110.689 108.800 -0.062 0.000 2.303 244 G HA2 -0.222 3.727 3.960 -0.017 0.000 0.260 244 G HA3 -0.222 3.727 3.960 -0.017 0.000 0.260 244 G C 0.098 174.901 174.900 -0.161 0.000 1.106 244 G CA 0.228 45.183 45.100 -0.241 0.000 0.900 244 G HN 0.698 nan 8.290 nan 0.000 0.495 245 T N -2.778 111.800 114.554 0.040 0.000 2.909 245 T HA 0.492 4.831 4.350 -0.017 0.000 0.289 245 T C 1.704 176.424 174.700 0.033 0.000 1.005 245 T CA 0.051 62.189 62.100 0.063 0.000 1.084 245 T CB 1.823 70.780 68.868 0.150 0.000 0.975 245 T HN 0.497 nan 8.240 nan 0.000 0.509 246 c N 1.200 119.817 118.600 0.028 0.000 2.475 246 c HA 0.067 4.626 4.570 -0.017 0.000 0.279 246 c C 1.322 175.450 174.090 0.063 0.000 1.322 246 c CA 0.085 56.436 56.329 0.038 0.000 1.734 246 c CB -1.203 41.331 42.510 0.040 0.000 2.005 246 c HN 0.844 nan 8.230 nan 0.000 0.495 247 Q N 1.903 121.753 119.800 0.083 0.000 2.327 247 Q HA 0.291 4.620 4.340 -0.017 0.000 0.254 247 Q C -2.335 173.724 176.000 0.098 0.000 0.952 247 Q CA -0.908 54.952 55.803 0.096 0.000 0.884 247 Q CB 0.180 29.008 28.738 0.152 0.000 1.224 247 Q HN 0.338 nan 8.270 nan 0.000 0.422 248 P HA 0.139 nan 4.420 nan 0.000 0.278 248 P C -1.123 176.210 177.300 0.055 0.000 1.238 248 P CA -0.139 62.998 63.100 0.061 0.000 0.794 248 P CB 0.732 32.449 31.700 0.028 0.000 0.955 249 L N 1.550 122.797 121.223 0.040 0.000 2.330 249 L HA 0.576 4.906 4.340 -0.017 0.000 0.271 249 L C 1.247 177.957 176.870 -0.267 0.000 1.013 249 L CA -0.246 54.608 54.840 0.024 0.000 0.816 249 L CB 1.818 43.991 42.059 0.190 0.000 1.287 249 L HN 0.491 nan 8.230 nan 0.000 0.435 250 S N -2.251 113.235 115.700 -0.356 0.000 2.699 250 S HA 0.138 4.598 4.470 -0.017 0.000 0.277 250 S C -0.189 174.066 174.600 -0.575 0.000 1.062 250 S CA -0.237 57.470 58.200 -0.822 0.000 1.116 250 S CB 0.209 63.137 63.200 -0.453 0.000 0.977 250 S HN 0.732 nan 8.310 nan 0.000 0.498 251 D N 0.632 120.991 120.400 -0.067 0.000 2.585 251 D HA 0.587 5.216 4.640 -0.017 0.000 0.254 251 D C 1.115 177.554 176.300 0.233 0.000 1.067 251 D CA 0.128 54.185 54.000 0.095 0.000 1.090 251 D CB 0.861 41.682 40.800 0.034 0.000 1.408 251 D HN 0.101 nan 8.370 nan 0.000 0.554 252 E N -0.620 119.664 120.200 0.141 0.000 2.209 252 E HA -0.141 4.199 4.350 -0.017 0.000 0.196 252 E C 2.046 178.642 176.600 -0.006 0.000 0.993 252 E CA 2.684 59.109 56.400 0.043 0.000 0.819 252 E CB -1.244 28.483 29.700 0.046 0.000 0.745 252 E HN 0.701 nan 8.360 nan 0.000 0.477 253 K N 0.951 121.384 120.400 0.055 0.000 2.217 253 K HA -0.078 4.232 4.320 -0.017 0.000 0.202 253 K C 1.947 178.612 176.600 0.108 0.000 1.051 253 K CA 1.414 57.751 56.287 0.083 0.000 0.952 253 K CB -0.402 32.169 32.500 0.119 0.000 0.736 253 K HN 0.465 nan 8.250 nan 0.000 0.453 254 D N -0.031 120.446 120.400 0.130 0.000 2.194 254 D HA -0.041 4.589 4.640 -0.017 0.000 0.204 254 D C 1.835 178.070 176.300 -0.108 0.000 0.964 254 D CA 0.835 54.925 54.000 0.150 0.000 0.846 254 D CB 0.020 40.988 40.800 0.280 0.000 0.962 254 D HN 0.271 nan 8.370 nan 0.000 0.490 255 L N 0.838 121.841 121.223 -0.365 0.000 2.056 255 L HA -0.080 4.250 4.340 -0.017 0.000 0.207 255 L C 2.060 178.441 176.870 -0.815 0.000 1.078 255 L CA 1.660 55.906 54.840 -0.990 0.000 0.749 255 L CB -0.843 40.446 42.059 -1.284 0.000 0.901 255 L HN -0.097 nan 8.230 nan 0.000 0.433 256 T N -1.127 113.186 114.554 -0.401 0.000 2.821 256 T HA -0.209 4.130 4.350 -0.017 0.000 0.267 256 T C 1.764 176.376 174.700 -0.147 0.000 1.046 256 T CA 1.454 63.440 62.100 -0.190 0.000 1.139 256 T CB -0.170 68.665 68.868 -0.054 0.000 0.871 256 T HN 0.308 nan 8.240 nan 0.000 0.454 257 Q N 0.898 120.581 119.800 -0.195 0.000 2.084 257 Q HA 0.020 4.349 4.340 -0.017 0.000 0.202 257 Q C 2.096 177.985 176.000 -0.184 0.000 0.978 257 Q CA 1.332 56.989 55.803 -0.244 0.000 0.844 257 Q CB -0.729 27.614 28.738 -0.658 0.000 0.898 257 Q HN 0.523 nan 8.270 nan 0.000 0.426 258 L N -0.766 120.318 121.223 -0.231 0.000 2.046 258 L HA -0.153 4.177 4.340 -0.017 0.000 0.208 258 L C 1.784 178.706 176.870 0.087 0.000 1.077 258 L CA 1.111 55.876 54.840 -0.124 0.000 0.747 258 L CB -0.269 41.624 42.059 -0.277 0.000 0.896 258 L HN 0.233 nan 8.230 nan 0.000 0.432 259 F N -0.872 119.028 119.950 -0.083 0.000 2.146 259 F HA -0.215 4.301 4.527 -0.018 0.000 0.298 259 F C 2.466 178.186 175.800 -0.133 0.000 1.096 259 F CA 1.001 58.957 58.000 -0.073 0.000 1.275 259 F CB -0.930 37.933 39.000 -0.229 0.000 1.008 259 F HN 0.086 nan 8.300 nan 0.000 0.480 260 M N -1.225 118.369 119.600 -0.010 0.000 2.175 260 M HA -0.198 4.272 4.480 -0.017 0.000 0.264 260 M C 2.336 178.283 176.300 -0.589 0.000 1.063 260 M CA 1.299 56.440 55.300 -0.264 0.000 1.119 260 M CB -1.583 30.947 32.600 -0.118 0.000 1.377 260 M HN 0.193 nan 8.290 nan 0.000 0.415 261 F N 1.222 120.879 119.950 -0.488 0.000 2.113 261 F HA -0.103 4.413 4.527 -0.019 0.000 0.297 261 F C 2.335 178.071 175.800 -0.106 0.000 1.103 261 F CA 1.818 59.574 58.000 -0.408 0.000 1.248 261 F CB -0.368 38.491 39.000 -0.236 0.000 0.999 261 F HN 0.090 nan 8.300 nan 0.000 0.475 262 A N 0.749 123.640 122.820 0.117 0.000 1.873 262 A HA -0.154 4.156 4.320 -0.017 0.000 0.215 262 A C 2.396 180.202 177.584 0.370 0.000 1.186 262 A CA 1.531 53.712 52.037 0.240 0.000 0.616 262 A CB -0.934 18.309 19.000 0.405 0.000 0.823 262 A HN 0.476 nan 8.150 nan 0.000 0.442 263 R N -0.066 120.593 120.500 0.265 0.000 2.091 263 R HA -0.239 4.090 4.340 -0.017 0.000 0.238 263 R C 2.078 178.394 176.300 0.027 0.000 1.136 263 R CA 2.040 58.163 56.100 0.039 0.000 0.959 263 R CB -0.430 29.549 30.300 -0.536 0.000 0.856 263 R HN 0.603 nan 8.270 nan 0.000 0.437 264 N N 0.135 118.784 118.700 -0.086 0.000 2.205 264 N HA -0.154 4.575 4.740 -0.017 0.000 0.186 264 N C 1.534 177.047 175.510 0.006 0.000 1.015 264 N CA 1.634 54.679 53.050 -0.009 0.000 0.862 264 N CB -0.158 38.296 38.487 -0.055 0.000 0.986 264 N HN 0.364 nan 8.380 nan 0.000 0.429 265 A N -0.248 122.539 122.820 -0.055 0.000 1.883 265 A HA -0.115 4.195 4.320 -0.017 0.000 0.217 265 A C 1.964 179.450 177.584 -0.163 0.000 1.186 265 A CA 1.422 53.317 52.037 -0.236 0.000 0.624 265 A CB -1.186 17.618 19.000 -0.325 0.000 0.822 265 A HN 0.409 nan 8.150 nan 0.000 0.444 266 F N 0.433 120.360 119.950 -0.039 0.000 2.171 266 F HA -0.140 4.377 4.527 -0.018 0.000 0.300 266 F C 2.763 178.617 175.800 0.089 0.000 1.090 266 F CA 1.684 59.667 58.000 -0.028 0.000 1.293 266 F CB -1.012 37.938 39.000 -0.083 0.000 1.013 266 F HN 0.120 nan 8.300 nan 0.000 0.486 267 T N -0.158 114.535 114.554 0.231 0.000 2.708 267 T HA -0.148 4.192 4.350 -0.017 0.000 0.266 267 T C 2.224 176.986 174.700 0.103 0.000 1.037 267 T CA 1.517 63.721 62.100 0.173 0.000 1.146 267 T CB -0.552 68.474 68.868 0.263 0.000 0.865 267 T HN 0.026 nan 8.240 nan 0.000 0.435 268 V N 1.539 121.479 119.914 0.043 0.000 2.295 268 V HA -0.110 3.999 4.120 -0.017 0.000 0.246 268 V C 2.523 178.591 176.094 -0.042 0.000 1.049 268 V CA 1.451 63.732 62.300 -0.030 0.000 1.024 268 V CB -0.739 31.015 31.823 -0.116 0.000 0.648 268 V HN 0.428 nan 8.190 nan 0.000 0.447 269 L N 0.107 121.328 121.223 -0.003 0.000 2.012 269 L HA -0.200 4.129 4.340 -0.017 0.000 0.210 269 L C 2.769 179.613 176.870 -0.044 0.000 1.073 269 L CA 1.770 56.612 54.840 0.004 0.000 0.748 269 L CB -0.869 41.285 42.059 0.159 0.000 0.891 269 L HN 0.382 nan 8.230 nan 0.000 0.431 270 A N -0.257 122.601 122.820 0.062 0.000 1.877 270 A HA -0.227 4.083 4.320 -0.017 0.000 0.216 270 A C 2.295 179.797 177.584 -0.138 0.000 1.186 270 A CA 1.761 53.773 52.037 -0.040 0.000 0.620 270 A CB -0.492 18.546 19.000 0.064 0.000 0.822 270 A HN 0.330 nan 8.150 nan 0.000 0.443 271 M N -1.101 118.437 119.600 -0.104 0.000 2.159 271 M HA -0.065 4.404 4.480 -0.017 0.000 0.263 271 M C 1.065 177.206 176.300 -0.266 0.000 1.063 271 M CA 1.158 56.392 55.300 -0.110 0.000 1.110 271 M CB -0.230 32.333 32.600 -0.063 0.000 1.374 271 M HN 0.279 nan 8.290 nan 0.000 0.411 272 M N -0.500 118.893 119.600 -0.345 0.000 2.626 272 M HA 0.109 4.578 4.480 -0.017 0.000 0.262 272 M C -0.205 175.604 176.300 -0.819 0.000 1.256 272 M CA 0.236 55.151 55.300 -0.642 0.000 0.981 272 M CB -1.081 31.415 32.600 -0.174 0.000 1.492 272 M HN -0.065 nan 8.290 nan 0.000 0.474 273 D N 1.465 121.461 120.400 -0.673 0.000 2.662 273 D HA 0.029 4.659 4.640 -0.017 0.000 0.228 273 D C -0.877 175.170 176.300 -0.423 0.000 1.093 273 D CA 0.263 53.997 54.000 -0.444 0.000 1.075 273 D CB -0.297 40.313 40.800 -0.317 0.000 1.122 273 D HN 0.082 nan 8.370 nan 0.000 0.475 274 Y N 0.848 121.022 120.300 -0.210 0.000 2.320 274 Y HA 0.281 4.820 4.550 -0.018 0.000 0.324 274 Y C -1.099 174.568 175.900 -0.390 0.000 1.190 274 Y CA -2.721 55.164 58.100 -0.357 0.000 1.215 274 Y CB 0.747 38.893 38.460 -0.523 0.000 1.221 274 Y HN 0.155 nan 8.280 nan 0.000 0.486 275 P HA 0.010 nan 4.420 nan 0.000 0.255 275 P C -1.338 175.937 177.300 -0.043 0.000 1.301 275 P CA 0.724 63.765 63.100 -0.099 0.000 0.817 275 P CB -0.238 31.475 31.700 0.023 0.000 1.259 276 Y N -4.054 116.184 120.300 -0.103 0.000 2.638 276 Y HA 0.746 5.285 4.550 -0.018 0.000 0.335 276 Y C -3.163 172.684 175.900 -0.089 0.000 1.155 276 Y CA -3.773 54.222 58.100 -0.176 0.000 1.046 276 Y CB -0.452 37.650 38.460 -0.596 0.000 1.303 276 Y HN -0.382 nan 8.280 nan 0.000 0.460 277 P HA 0.246 nan 4.420 nan 0.000 0.268 277 P C -0.465 176.918 177.300 0.139 0.000 1.204 277 P CA 0.261 63.421 63.100 0.100 0.000 0.768 277 P CB 0.901 32.663 31.700 0.103 0.000 0.842 278 T N -1.701 112.907 114.554 0.091 0.000 2.883 278 T HA 0.534 4.874 4.350 -0.017 0.000 0.296 278 T C -1.118 173.649 174.700 0.112 0.000 1.117 278 T CA -0.636 61.527 62.100 0.105 0.000 1.006 278 T CB 1.746 70.673 68.868 0.098 0.000 1.191 278 T HN 0.203 nan 8.240 nan 0.000 0.508 279 D N 0.391 120.862 120.400 0.119 0.000 2.772 279 D HA 0.305 4.934 4.640 -0.017 0.000 0.326 279 D C -0.329 176.089 176.300 0.197 0.000 1.207 279 D CA -0.733 53.340 54.000 0.123 0.000 0.777 279 D CB 0.105 40.952 40.800 0.078 0.000 1.169 279 D HN 0.319 nan 8.370 nan 0.000 0.506 280 F N 0.850 120.834 119.950 0.057 0.000 2.204 280 F HA 0.264 4.780 4.527 -0.019 0.000 0.276 280 F C 1.553 177.375 175.800 0.037 0.000 1.085 280 F CA 0.501 58.537 58.000 0.061 0.000 1.160 280 F CB -0.473 38.608 39.000 0.135 0.000 1.091 280 F HN 0.152 nan 8.300 nan 0.000 0.522 281 L N -0.603 120.667 121.223 0.077 0.000 2.068 281 L HA 0.182 4.512 4.340 -0.017 0.000 0.204 281 L C 1.076 177.943 176.870 -0.005 0.000 1.076 281 L CA 0.986 55.789 54.840 -0.062 0.000 0.753 281 L CB -0.631 41.364 42.059 -0.107 0.000 0.910 281 L HN 0.300 nan 8.230 nan 0.000 0.439 282 G N -2.318 106.494 108.800 0.020 0.000 2.684 282 G HA2 0.462 4.411 3.960 -0.017 0.000 0.290 282 G HA3 0.462 4.411 3.960 -0.017 0.000 0.290 282 G C -2.953 171.969 174.900 0.037 0.000 1.425 282 G CA -0.909 44.200 45.100 0.016 0.000 0.822 282 G HN -0.308 nan 8.290 nan 0.000 0.482 283 P HA 0.370 nan 4.420 nan 0.000 0.263 283 P C -0.643 176.670 177.300 0.021 0.000 1.195 283 P CA 0.212 63.334 63.100 0.036 0.000 0.762 283 P CB 0.592 32.309 31.700 0.027 0.000 0.799 284 L N 5.269 126.511 121.223 0.032 0.000 2.409 284 L HA 0.560 4.889 4.340 -0.017 0.000 0.262 284 L C -2.234 174.644 176.870 0.014 0.000 0.992 284 L CA -2.416 52.430 54.840 0.010 0.000 0.817 284 L CB 2.777 44.837 42.059 0.002 0.000 1.350 284 L HN 0.211 nan 8.230 nan 0.000 0.411 285 P HA 0.204 nan 4.420 nan 0.000 0.279 285 P C -0.819 176.474 177.300 -0.012 0.000 1.282 285 P CA -0.481 62.621 63.100 0.002 0.000 0.788 285 P CB 0.607 32.304 31.700 -0.005 0.000 1.139 286 A N 0.310 123.127 122.820 -0.005 0.000 2.483 286 A HA 0.097 4.407 4.320 -0.017 0.000 0.238 286 A C 0.264 177.817 177.584 -0.050 0.000 1.070 286 A CA -0.036 51.985 52.037 -0.026 0.000 0.770 286 A CB -1.606 17.402 19.000 0.013 0.000 1.008 286 A HN 0.697 nan 8.150 nan 0.000 0.497 287 N N 0.503 119.154 118.700 -0.082 0.000 2.669 287 N HA -0.158 4.572 4.740 -0.017 0.000 0.266 287 N C -2.103 173.340 175.510 -0.112 0.000 1.024 287 N CA 0.700 53.687 53.050 -0.105 0.000 0.766 287 N CB -0.763 37.675 38.487 -0.082 0.000 0.898 287 N HN 0.593 nan 8.380 nan 0.000 0.548 288 P HA -0.110 nan 4.420 nan 0.000 0.223 288 P C 1.285 178.510 177.300 -0.126 0.000 1.151 288 P CA 0.562 63.600 63.100 -0.104 0.000 0.787 288 P CB 0.347 31.989 31.700 -0.096 0.000 0.788 289 V N 1.411 121.189 119.914 -0.228 0.000 2.261 289 V HA -0.229 3.880 4.120 -0.017 0.000 0.246 289 V C 2.853 178.789 176.094 -0.264 0.000 1.047 289 V CA 1.975 64.021 62.300 -0.423 0.000 1.015 289 V CB -1.047 30.346 31.823 -0.717 0.000 0.642 289 V HN 0.159 nan 8.190 nan 0.000 0.446 290 K N 0.014 120.302 120.400 -0.187 0.000 2.032 290 K HA -0.174 4.135 4.320 -0.017 0.000 0.209 290 K C 2.069 178.638 176.600 -0.051 0.000 1.048 290 K CA 1.954 58.179 56.287 -0.103 0.000 0.927 290 K CB -0.255 32.193 32.500 -0.086 0.000 0.712 290 K HN 0.364 nan 8.250 nan 0.000 0.441 291 V N 0.889 120.773 119.914 -0.050 0.000 2.295 291 V HA -0.196 3.913 4.120 -0.017 0.000 0.246 291 V C 2.553 178.642 176.094 -0.009 0.000 1.049 291 V CA 2.119 64.403 62.300 -0.026 0.000 1.024 291 V CB -1.158 30.647 31.823 -0.029 0.000 0.648 291 V HN 0.589 nan 8.190 nan 0.000 0.447 292 G N -1.121 107.678 108.800 -0.001 0.000 2.476 292 G HA2 -0.303 3.646 3.960 -0.017 0.000 0.218 292 G HA3 -0.303 3.646 3.960 -0.017 0.000 0.218 292 G C 1.742 176.689 174.900 0.077 0.000 1.164 292 G CA 1.455 46.578 45.100 0.038 0.000 0.768 292 G HN 0.531 nan 8.290 nan 0.000 0.560 293 c N 0.301 118.967 118.600 0.110 0.000 2.440 293 c HA 0.030 4.590 4.570 -0.017 0.000 0.278 293 c C 2.614 176.739 174.090 0.059 0.000 1.295 293 c CA 0.820 57.221 56.329 0.120 0.000 1.738 293 c CB -0.628 41.950 42.510 0.114 0.000 1.987 293 c HN 0.448 nan 8.230 nan 0.000 0.492 294 D N 0.388 120.805 120.400 0.029 0.000 2.097 294 D HA -0.085 4.544 4.640 -0.017 0.000 0.197 294 D C 2.396 178.707 176.300 0.018 0.000 0.984 294 D CA 1.052 55.062 54.000 0.017 0.000 0.826 294 D CB -0.352 40.451 40.800 0.005 0.000 0.973 294 D HN 0.446 nan 8.370 nan 0.000 0.460 295 R N 0.047 120.557 120.500 0.016 0.000 2.081 295 R HA -0.067 4.263 4.340 -0.017 0.000 0.235 295 R C 2.433 178.745 176.300 0.021 0.000 1.131 295 R CA 0.618 56.726 56.100 0.014 0.000 0.960 295 R CB -0.465 29.839 30.300 0.007 0.000 0.856 295 R HN 0.199 nan 8.270 nan 0.000 0.436 296 L N 0.769 122.009 121.223 0.028 0.000 2.027 296 L HA -0.160 4.170 4.340 -0.017 0.000 0.206 296 L C 2.079 178.968 176.870 0.031 0.000 1.074 296 L CA 1.391 56.251 54.840 0.034 0.000 0.745 296 L CB -0.109 41.977 42.059 0.046 0.000 0.898 296 L HN 0.187 nan 8.230 nan 0.000 0.433 297 L N -0.588 120.654 121.223 0.031 0.000 2.201 297 L HA -0.138 4.191 4.340 -0.017 0.000 0.212 297 L C 2.484 179.366 176.870 0.020 0.000 1.105 297 L CA 1.203 56.058 54.840 0.025 0.000 0.775 297 L CB -0.451 41.623 42.059 0.025 0.000 0.913 297 L HN 0.444 nan 8.230 nan 0.000 0.440 298 S N -1.905 113.806 115.700 0.019 0.000 2.603 298 S HA 0.057 4.516 4.470 -0.017 0.000 0.220 298 S C 0.608 175.218 174.600 0.018 0.000 0.967 298 S CA -0.091 58.118 58.200 0.016 0.000 0.920 298 S CB -0.178 63.030 63.200 0.013 0.000 0.773 298 S HN 0.194 nan 8.310 nan 0.000 0.529 299 E N 0.855 121.068 120.200 0.021 0.000 2.191 299 E HA 0.576 4.916 4.350 -0.017 0.000 0.278 299 E C 0.807 177.423 176.600 0.026 0.000 0.972 299 E CA -0.082 56.333 56.400 0.025 0.000 0.804 299 E CB 1.668 31.386 29.700 0.030 0.000 1.110 299 E HN 0.244 nan 8.360 nan 0.000 0.394 300 A N 3.638 126.474 122.820 0.027 0.000 1.930 300 A HA -0.142 4.168 4.320 -0.017 0.000 0.217 300 A C 0.828 178.431 177.584 0.033 0.000 1.175 300 A CA 1.120 53.173 52.037 0.028 0.000 0.627 300 A CB 0.015 19.032 19.000 0.028 0.000 0.815 300 A HN 0.556 nan 8.150 nan 0.000 0.443 301 Q N -0.516 119.309 119.800 0.041 0.000 2.278 301 Q HA 0.331 4.660 4.340 -0.017 0.000 0.257 301 Q C 0.592 176.623 176.000 0.051 0.000 0.928 301 Q CA -0.840 54.993 55.803 0.051 0.000 0.932 301 Q CB 1.226 30.004 28.738 0.066 0.000 1.221 301 Q HN 0.225 nan 8.270 nan 0.000 0.434 302 R N 1.869 122.396 120.500 0.045 0.000 2.105 302 R HA -0.134 4.196 4.340 -0.017 0.000 0.239 302 R C 1.616 177.946 176.300 0.051 0.000 1.135 302 R CA 1.437 57.558 56.100 0.034 0.000 0.967 302 R CB -0.376 29.934 30.300 0.018 0.000 0.861 302 R HN 0.730 nan 8.270 nan 0.000 0.442 303 I N 0.209 120.830 120.570 0.084 0.000 2.315 303 I HA -0.224 3.935 4.170 -0.017 0.000 0.248 303 I C 1.994 178.225 176.117 0.191 0.000 1.117 303 I CA 1.368 62.757 61.300 0.148 0.000 1.404 303 I CB -0.418 37.685 38.000 0.172 0.000 1.071 303 I HN 0.110 nan 8.210 nan 0.000 0.419 304 T N 0.358 114.986 114.554 0.124 0.000 2.788 304 T HA -0.105 4.234 4.350 -0.017 0.000 0.268 304 T C 1.945 176.693 174.700 0.080 0.000 1.044 304 T CA 1.439 63.592 62.100 0.088 0.000 1.139 304 T CB -0.651 68.251 68.868 0.056 0.000 0.867 304 T HN 0.577 nan 8.240 nan 0.000 0.454 305 G N 1.207 110.050 108.800 0.072 0.000 2.402 305 G HA2 -0.111 3.839 3.960 -0.017 0.000 0.216 305 G HA3 -0.111 3.839 3.960 -0.017 0.000 0.216 305 G C 1.512 176.453 174.900 0.068 0.000 1.162 305 G CA 0.526 45.659 45.100 0.055 0.000 0.777 305 G HN 0.402 nan 8.290 nan 0.000 0.539 306 L N 0.700 121.983 121.223 0.099 0.000 2.046 306 L HA 0.050 4.380 4.340 -0.017 0.000 0.208 306 L C 2.826 179.852 176.870 0.259 0.000 1.077 306 L CA 2.218 57.135 54.840 0.129 0.000 0.747 306 L CB -0.428 41.670 42.059 0.065 0.000 0.896 306 L HN 0.287 nan 8.230 nan 0.000 0.432 307 R N -0.444 120.251 120.500 0.325 0.000 2.081 307 R HA -0.165 4.164 4.340 -0.017 0.000 0.235 307 R C 2.076 178.465 176.300 0.148 0.000 1.131 307 R CA 1.543 57.755 56.100 0.186 0.000 0.960 307 R CB -0.465 29.858 30.300 0.038 0.000 0.856 307 R HN 0.440 nan 8.270 nan 0.000 0.436 308 A N 1.297 124.168 122.820 0.086 0.000 1.969 308 A HA -0.092 4.217 4.320 -0.017 0.000 0.218 308 A C 2.154 179.755 177.584 0.027 0.000 1.169 308 A CA 1.086 53.153 52.037 0.050 0.000 0.635 308 A CB -0.495 18.521 19.000 0.026 0.000 0.810 308 A HN 0.479 nan 8.150 nan 0.000 0.445 309 L N -0.692 120.529 121.223 -0.003 0.000 2.056 309 L HA -0.057 4.273 4.340 -0.017 0.000 0.207 309 L C 2.643 179.426 176.870 -0.144 0.000 1.078 309 L CA 1.543 56.326 54.840 -0.094 0.000 0.749 309 L CB -0.308 41.642 42.059 -0.182 0.000 0.901 309 L HN 0.328 nan 8.230 nan 0.000 0.433 310 A N -0.187 122.574 122.820 -0.098 0.000 2.070 310 A HA -0.084 4.225 4.320 -0.017 0.000 0.220 310 A C 2.233 179.813 177.584 -0.008 0.000 1.159 310 A CA 1.208 53.181 52.037 -0.106 0.000 0.656 310 A CB -1.352 17.586 19.000 -0.102 0.000 0.800 310 A HN 0.561 nan 8.150 nan 0.000 0.453 311 G N -0.248 108.613 108.800 0.102 0.000 2.479 311 G HA2 -0.136 3.813 3.960 -0.017 0.000 0.220 311 G HA3 -0.136 3.813 3.960 -0.017 0.000 0.220 311 G C 1.399 176.326 174.900 0.046 0.000 1.115 311 G CA 0.950 46.144 45.100 0.157 0.000 0.757 311 G HN 0.479 nan 8.290 nan 0.000 0.560 312 L N -0.176 121.027 121.223 -0.033 0.000 2.240 312 L HA 0.021 4.351 4.340 -0.017 0.000 0.211 312 L C 2.626 179.427 176.870 -0.114 0.000 1.106 312 L CA 0.245 55.047 54.840 -0.063 0.000 0.793 312 L CB 0.014 42.027 42.059 -0.078 0.000 0.927 312 L HN 0.126 nan 8.230 nan 0.000 0.446 313 V N -2.310 117.472 119.914 -0.220 0.000 2.672 313 V HA -0.113 3.996 4.120 -0.017 0.000 0.242 313 V C 1.448 177.280 176.094 -0.437 0.000 1.059 313 V CA 0.971 63.015 62.300 -0.426 0.000 1.081 313 V CB -0.223 31.181 31.823 -0.699 0.000 0.752 313 V HN 0.270 nan 8.190 nan 0.000 0.472 314 Y N -0.693 119.554 120.300 -0.088 0.000 2.458 314 Y HA 0.356 4.895 4.550 -0.019 0.000 0.254 314 Y C 1.371 177.364 175.900 0.156 0.000 1.120 314 Y CA 0.047 58.156 58.100 0.015 0.000 1.282 314 Y CB 0.255 38.654 38.460 -0.101 0.000 1.109 314 Y HN 0.275 nan 8.280 nan 0.000 0.526 315 N N -0.003 118.843 118.700 0.244 0.000 2.622 315 N HA 0.293 5.023 4.740 -0.017 0.000 0.304 315 N C 0.832 176.384 175.510 0.069 0.000 1.844 315 N CA 0.453 53.605 53.050 0.170 0.000 0.886 315 N CB 0.160 38.758 38.487 0.184 0.000 1.366 315 N HN 0.100 nan 8.380 nan 0.000 0.491 316 A N -0.380 122.467 122.820 0.045 0.000 1.978 316 A HA -0.150 4.159 4.320 -0.017 0.000 0.220 316 A C 1.960 179.551 177.584 0.012 0.000 1.170 316 A CA 2.144 54.191 52.037 0.016 0.000 0.636 316 A CB -0.457 18.547 19.000 0.007 0.000 0.810 316 A HN 0.488 nan 8.150 nan 0.000 0.448 317 S N -2.316 113.391 115.700 0.011 0.000 2.548 317 S HA 0.391 4.850 4.470 -0.017 0.000 0.215 317 S C 1.361 175.950 174.600 -0.019 0.000 0.976 317 S CA 0.978 59.177 58.200 -0.001 0.000 0.908 317 S CB -0.226 62.974 63.200 0.000 0.000 0.781 317 S HN 1.926 nan 8.310 nan 0.000 0.519 318 G N 1.694 110.479 108.800 -0.024 0.000 2.179 318 G HA2 -0.315 3.634 3.960 -0.017 0.000 0.257 318 G HA3 -0.315 3.634 3.960 -0.017 0.000 0.257 318 G C 0.715 175.551 174.900 -0.107 0.000 1.010 318 G CA 0.641 45.710 45.100 -0.052 0.000 0.736 318 G HN 1.269 nan 8.290 nan 0.000 0.513 319 S N -1.492 114.135 115.700 -0.121 0.000 2.524 319 S HA 0.340 4.800 4.470 -0.017 0.000 0.215 319 S C 0.419 174.822 174.600 -0.328 0.000 0.986 319 S CA 0.120 58.200 58.200 -0.199 0.000 0.911 319 S CB 0.681 63.822 63.200 -0.098 0.000 0.805 319 S HN 0.306 nan 8.310 nan 0.000 0.501 320 E N 2.074 122.134 120.200 -0.234 0.000 2.194 320 E HA 0.260 4.600 4.350 -0.017 0.000 0.284 320 E C 0.274 176.684 176.600 -0.317 0.000 1.035 320 E CA -0.343 55.934 56.400 -0.205 0.000 0.836 320 E CB 0.429 30.113 29.700 -0.027 0.000 1.070 320 E HN 0.380 nan 8.360 nan 0.000 0.401 321 H N 0.473 119.480 119.070 -0.105 0.000 2.470 321 H HA 0.027 4.573 4.556 -0.018 0.000 0.289 321 H C 0.933 176.117 175.328 -0.240 0.000 1.033 321 H CA 0.637 56.595 56.048 -0.150 0.000 1.331 321 H CB 0.406 30.108 29.762 -0.100 0.000 1.414 321 H HN 0.563 nan 8.280 nan 0.000 0.545 322 c N -1.596 116.923 118.600 -0.134 0.000 3.288 322 c HA 0.560 5.119 4.570 -0.017 0.000 0.318 322 c C -1.066 172.904 174.090 -0.199 0.000 1.356 322 c CA -1.405 54.775 56.329 -0.248 0.000 1.359 322 c CB 0.620 43.062 42.510 -0.113 0.000 1.688 322 c HN 0.062 nan 8.230 nan 0.000 0.467 323 Y N 0.729 120.955 120.300 -0.122 0.000 2.326 323 Y HA 0.441 4.981 4.550 -0.018 0.000 0.337 323 Y C 0.559 176.329 175.900 -0.218 0.000 1.023 323 Y CA -0.118 57.876 58.100 -0.177 0.000 1.143 323 Y CB 0.598 38.863 38.460 -0.325 0.000 1.183 323 Y HN 0.731 nan 8.280 nan 0.000 0.485 324 D N 5.059 125.465 120.400 0.009 0.000 2.500 324 D HA 0.091 4.721 4.640 -0.017 0.000 0.219 324 D C 1.277 177.496 176.300 -0.135 0.000 1.137 324 D CA -0.111 53.887 54.000 -0.003 0.000 0.946 324 D CB 0.295 41.143 40.800 0.081 0.000 1.022 324 D HN 0.716 nan 8.370 nan 0.000 0.518 325 I N 0.555 120.916 120.570 -0.348 0.000 2.335 325 I HA -0.243 3.917 4.170 -0.017 0.000 0.251 325 I C 0.962 176.937 176.117 -0.237 0.000 1.129 325 I CA 1.072 61.985 61.300 -0.645 0.000 1.402 325 I CB -0.377 37.184 38.000 -0.731 0.000 1.069 325 I HN 0.164 nan 8.210 nan 0.000 0.424 326 Y N 0.780 121.085 120.300 0.009 0.000 2.420 326 Y HA 0.103 4.642 4.550 -0.019 0.000 0.292 326 Y C 2.809 178.858 175.900 0.249 0.000 1.119 326 Y CA 0.886 59.069 58.100 0.137 0.000 1.229 326 Y CB -0.202 38.316 38.460 0.097 0.000 1.026 326 Y HN 0.077 nan 8.280 nan 0.000 0.554 327 R N 0.081 120.770 120.500 0.314 0.000 2.090 327 R HA 0.026 4.355 4.340 -0.017 0.000 0.219 327 R C 1.570 177.974 176.300 0.173 0.000 1.100 327 R CA 0.729 57.016 56.100 0.311 0.000 0.991 327 R CB -0.184 30.245 30.300 0.214 0.000 0.893 327 R HN 0.318 nan 8.270 nan 0.000 0.443 328 L N -0.430 120.889 121.223 0.160 0.000 2.492 328 L HA 0.057 4.387 4.340 -0.017 0.000 0.223 328 L C -0.140 176.919 176.870 0.315 0.000 1.132 328 L CA 0.336 55.321 54.840 0.242 0.000 0.850 328 L CB 0.163 42.430 42.059 0.347 0.000 0.966 328 L HN 0.147 nan 8.230 nan 0.000 0.454 329 Y N -0.087 120.255 120.300 0.070 0.000 2.323 329 Y HA 0.343 4.884 4.550 -0.015 0.000 0.322 329 Y C -0.954 175.013 175.900 0.112 0.000 1.133 329 Y CA -1.041 57.115 58.100 0.093 0.000 1.093 329 Y CB 0.750 39.371 38.460 0.269 0.000 1.203 329 Y HN -0.003 nan 8.280 nan 0.000 0.427 330 H N 3.532 122.469 119.070 -0.223 0.000 2.581 330 H HA 0.347 4.891 4.556 -0.019 0.000 0.308 330 H C -0.102 175.072 175.328 -0.257 0.000 1.040 330 H CA -0.736 55.258 56.048 -0.090 0.000 1.231 330 H CB 1.572 31.350 29.762 0.026 0.000 1.396 330 H HN 0.518 nan 8.280 nan 0.000 0.467 331 S N 2.583 118.318 115.700 0.058 0.000 2.525 331 S HA 0.188 4.647 4.470 -0.017 0.000 0.285 331 S C 0.797 175.362 174.600 -0.058 0.000 1.283 331 S CA -0.223 58.001 58.200 0.040 0.000 1.072 331 S CB -0.274 63.019 63.200 0.155 0.000 0.867 331 S HN 0.824 nan 8.310 nan 0.000 0.492 332 c N 1.483 119.980 118.600 -0.172 0.000 3.308 332 c HA 0.907 5.466 4.570 -0.017 0.000 0.360 332 c C 1.568 175.422 174.090 -0.394 0.000 1.695 332 c CA -0.360 55.812 56.329 -0.261 0.000 1.366 332 c CB 0.781 43.342 42.510 0.084 0.000 2.121 332 c HN 0.753 nan 8.230 nan 0.000 0.442 333 A N -0.307 122.417 122.820 -0.160 0.000 2.209 333 A HA 0.143 4.453 4.320 -0.017 0.000 0.212 333 A C 0.583 178.123 177.584 -0.073 0.000 1.158 333 A CA 1.605 53.675 52.037 0.055 0.000 0.742 333 A CB -0.665 18.487 19.000 0.253 0.000 0.790 333 A HN 0.867 nan 8.150 nan 0.000 0.472 334 D N -0.308 120.030 120.400 -0.103 0.000 2.454 334 D HA 0.261 4.891 4.640 -0.017 0.000 0.225 334 D C -1.831 174.386 176.300 -0.139 0.000 1.081 334 D CA -2.265 51.700 54.000 -0.058 0.000 0.864 334 D CB 1.378 42.319 40.800 0.235 0.000 1.040 334 D HN 0.056 nan 8.370 nan 0.000 0.517 335 P HA -0.096 nan 4.420 nan 0.000 0.228 335 P C 1.020 178.412 177.300 0.154 0.000 1.151 335 P CA 0.817 63.808 63.100 -0.181 0.000 0.770 335 P CB -0.010 31.502 31.700 -0.312 0.000 0.786 336 T N -4.229 110.388 114.554 0.106 0.000 3.100 336 T HA 0.393 4.732 4.350 -0.017 0.000 0.253 336 T C 0.875 175.709 174.700 0.222 0.000 1.118 336 T CA 0.320 62.475 62.100 0.092 0.000 1.058 336 T CB -0.637 68.032 68.868 -0.332 0.000 0.953 336 T HN 0.292 nan 8.240 nan 0.000 0.515 337 G N -0.985 107.956 108.800 0.236 0.000 3.069 337 G HA2 -0.063 3.887 3.960 -0.017 0.000 0.686 337 G HA3 -0.063 3.887 3.960 -0.017 0.000 0.686 337 G C 0.243 175.241 174.900 0.163 0.000 1.161 337 G CA -0.606 44.623 45.100 0.214 0.000 0.804 337 G HN 0.315 nan 8.290 nan 0.000 0.608 338 c N 1.604 120.273 118.600 0.114 0.000 2.609 338 c HA 0.725 5.284 4.570 -0.017 0.000 0.305 338 c C 2.228 176.403 174.090 0.142 0.000 1.319 338 c CA 1.608 58.074 56.329 0.228 0.000 1.793 338 c CB -0.966 41.700 42.510 0.260 0.000 2.260 338 c HN 2.595 nan 8.230 nan 0.000 0.535 339 G N 0.858 109.688 108.800 0.050 0.000 2.466 339 G HA2 0.021 3.971 3.960 -0.017 0.000 0.218 339 G HA3 0.021 3.971 3.960 -0.017 0.000 0.218 339 G C -0.197 174.721 174.900 0.029 0.000 1.237 339 G CA 0.200 45.325 45.100 0.042 0.000 0.954 339 G HN 0.908 nan 8.290 nan 0.000 0.580 340 T N -2.578 112.022 114.554 0.077 0.000 2.883 340 T HA 0.927 5.266 4.350 -0.017 0.000 0.296 340 T C 0.898 175.709 174.700 0.185 0.000 1.117 340 T CA 0.839 63.013 62.100 0.124 0.000 1.006 340 T CB 1.565 70.466 68.868 0.054 0.000 1.191 340 T HN 3.036 nan 8.240 nan 0.000 0.508 341 G N 1.787 110.723 108.800 0.226 0.000 2.627 341 G HA2 -0.034 3.915 3.960 -0.017 0.000 0.214 341 G HA3 -0.034 3.915 3.960 -0.017 0.000 0.214 341 G C -2.269 172.762 174.900 0.218 0.000 1.331 341 G CA -0.217 45.003 45.100 0.200 0.000 0.891 341 G HN 0.743 nan 8.290 nan 0.000 0.539 342 P HA 0.012 nan 4.420 nan 0.000 0.215 342 P C 1.233 178.668 177.300 0.226 0.000 1.153 342 P CA 1.822 65.040 63.100 0.197 0.000 0.853 342 P CB -0.052 31.745 31.700 0.162 0.000 0.788 343 D N -0.749 119.814 120.400 0.272 0.000 2.178 343 D HA -0.091 4.538 4.640 -0.017 0.000 0.201 343 D C 1.968 178.537 176.300 0.449 0.000 0.980 343 D CA 1.423 55.667 54.000 0.407 0.000 0.842 343 D CB -0.743 40.336 40.800 0.465 0.000 0.948 343 D HN 0.101 nan 8.370 nan 0.000 0.472 344 A N 0.655 123.685 122.820 0.351 0.000 1.968 344 A HA -0.117 4.192 4.320 -0.017 0.000 0.217 344 A C 2.160 179.983 177.584 0.399 0.000 1.169 344 A CA 0.844 53.100 52.037 0.365 0.000 0.638 344 A CB -0.215 18.958 19.000 0.287 0.000 0.812 344 A HN 0.084 nan 8.150 nan 0.000 0.446 345 R N -0.560 120.168 120.500 0.381 0.000 2.062 345 R HA -0.018 4.311 4.340 -0.017 0.000 0.229 345 R C 2.529 178.979 176.300 0.249 0.000 1.128 345 R CA 1.132 57.521 56.100 0.482 0.000 0.960 345 R CB -0.444 30.162 30.300 0.511 0.000 0.855 345 R HN 0.485 nan 8.270 nan 0.000 0.432 346 A N 1.145 124.039 122.820 0.122 0.000 1.902 346 A HA -0.205 4.105 4.320 -0.017 0.000 0.217 346 A C 1.896 179.514 177.584 0.058 0.000 1.181 346 A CA 1.067 53.052 52.037 -0.087 0.000 0.623 346 A CB -0.935 17.844 19.000 -0.368 0.000 0.818 346 A HN 0.619 nan 8.150 nan 0.000 0.443 347 W N 0.829 122.227 121.300 0.163 0.000 2.381 347 W HA -0.171 4.476 4.660 -0.023 0.000 0.301 347 W C 1.522 178.074 176.519 0.055 0.000 1.205 347 W CA 2.004 59.435 57.345 0.144 0.000 1.285 347 W CB -0.262 29.297 29.460 0.166 0.000 1.133 347 W HN 0.517 nan 8.180 nan 0.000 0.521 348 D N -0.391 120.021 120.400 0.020 0.000 2.149 348 D HA -0.287 4.343 4.640 -0.017 0.000 0.198 348 D C 1.928 178.118 176.300 -0.182 0.000 0.990 348 D CA 1.485 55.518 54.000 0.056 0.000 0.839 348 D CB -0.798 40.287 40.800 0.476 0.000 0.948 348 D HN 0.202 nan 8.370 nan 0.000 0.460 349 Y N 0.988 120.934 120.300 -0.589 0.000 2.200 349 Y HA -0.110 4.438 4.550 -0.003 0.000 0.290 349 Y C 2.210 177.770 175.900 -0.566 0.000 1.137 349 Y CA 1.701 59.255 58.100 -0.910 0.000 1.163 349 Y CB -0.208 37.555 38.460 -1.162 0.000 0.988 349 Y HN 0.057 nan 8.280 nan 0.000 0.518 350 Q N -0.564 118.850 119.800 -0.642 0.000 2.119 350 Q HA -0.111 4.219 4.340 -0.017 0.000 0.201 350 Q C 2.442 178.017 176.000 -0.708 0.000 0.972 350 Q CA 1.161 56.551 55.803 -0.687 0.000 0.847 350 Q CB -0.311 27.968 28.738 -0.766 0.000 0.903 350 Q HN 0.573 nan 8.270 nan 0.000 0.433 351 A N -0.035 122.319 122.820 -0.776 0.000 2.067 351 A HA -0.129 4.180 4.320 -0.017 0.000 0.219 351 A C 2.074 179.523 177.584 -0.225 0.000 1.158 351 A CA 0.821 52.569 52.037 -0.481 0.000 0.661 351 A CB -0.459 18.297 19.000 -0.406 0.000 0.801 351 A HN 0.426 nan 8.150 nan 0.000 0.452 352 c N -1.012 117.424 118.600 -0.273 0.000 2.594 352 c HA 0.124 4.684 4.570 -0.017 0.000 0.265 352 c C 2.655 176.603 174.090 -0.237 0.000 1.351 352 c CA 1.312 57.546 56.329 -0.159 0.000 1.744 352 c CB -0.879 41.566 42.510 -0.109 0.000 1.890 352 c HN 0.821 nan 8.230 nan 0.000 0.551 353 T N -2.548 111.790 114.554 -0.361 0.000 3.272 353 T HA 0.145 4.485 4.350 -0.017 0.000 0.247 353 T C 1.328 175.958 174.700 -0.118 0.000 0.990 353 T CA 0.317 62.244 62.100 -0.289 0.000 1.213 353 T CB -0.081 68.472 68.868 -0.524 0.000 1.124 353 T HN 0.422 nan 8.240 nan 0.000 0.401 354 E N 0.658 120.792 120.200 -0.110 0.000 2.256 354 E HA 0.278 4.618 4.350 -0.017 0.000 0.198 354 E C 0.024 176.638 176.600 0.024 0.000 0.908 354 E CA -0.141 56.298 56.400 0.064 0.000 0.915 354 E CB 0.471 30.286 29.700 0.193 0.000 0.890 354 E HN 0.368 nan 8.360 nan 0.000 0.484 355 I N 3.336 123.842 120.570 -0.107 0.000 2.436 355 I HA 0.081 4.241 4.170 -0.017 0.000 0.289 355 I C -0.264 175.819 176.117 -0.056 0.000 1.083 355 I CA -0.004 61.236 61.300 -0.099 0.000 1.372 355 I CB -0.326 37.499 38.000 -0.293 0.000 1.408 355 I HN -0.014 nan 8.210 nan 0.000 0.516 356 N N 8.248 126.956 118.700 0.013 0.000 2.500 356 N HA 0.327 5.056 4.740 -0.017 0.000 0.236 356 N C -0.286 175.212 175.510 -0.019 0.000 1.022 356 N CA -0.289 52.768 53.050 0.012 0.000 0.935 356 N CB 1.891 40.389 38.487 0.018 0.000 1.147 356 N HN 0.489 nan 8.380 nan 0.000 0.512 357 L N 1.588 122.807 121.223 -0.007 0.000 2.892 357 L HA 0.191 4.521 4.340 -0.017 0.000 0.251 357 L C 0.661 177.458 176.870 -0.122 0.000 1.339 357 L CA -0.436 54.364 54.840 -0.067 0.000 0.900 357 L CB 0.140 42.273 42.059 0.123 0.000 1.246 357 L HN 0.324 nan 8.230 nan 0.000 0.524 358 T N -2.667 111.787 114.554 -0.167 0.000 3.688 358 T HA 0.386 4.725 4.350 -0.017 0.000 0.307 358 T C -0.335 174.352 174.700 -0.021 0.000 1.382 358 T CA -0.127 62.059 62.100 0.143 0.000 1.136 358 T CB -0.702 68.256 68.868 0.149 0.000 1.207 358 T HN -0.058 nan 8.240 nan 0.000 0.854 359 F N 1.821 121.878 119.950 0.179 0.000 2.444 359 F HA 0.711 5.227 4.527 -0.018 0.000 0.342 359 F C 0.465 176.435 175.800 0.282 0.000 1.121 359 F CA -1.338 56.752 58.000 0.150 0.000 0.997 359 F CB 1.516 40.479 39.000 -0.061 0.000 1.130 359 F HN 0.657 nan 8.300 nan 0.000 0.454 360 A N 1.803 124.919 122.820 0.494 0.000 2.322 360 A HA 0.854 5.164 4.320 -0.017 0.000 0.327 360 A C -0.597 177.183 177.584 0.326 0.000 1.134 360 A CA -0.556 51.685 52.037 0.340 0.000 0.831 360 A CB 1.080 20.217 19.000 0.228 0.000 1.288 360 A HN 0.721 nan 8.150 nan 0.000 0.472 361 S N -0.375 115.357 115.700 0.053 0.000 2.532 361 S HA 0.579 5.039 4.470 -0.017 0.000 0.301 361 S C -0.258 174.318 174.600 -0.041 0.000 1.083 361 S CA -0.319 57.852 58.200 -0.049 0.000 1.025 361 S CB 1.455 64.404 63.200 -0.418 0.000 1.056 361 S HN 0.902 nan 8.310 nan 0.000 0.494 362 N N 0.525 119.211 118.700 -0.024 0.000 2.082 362 N HA 0.134 4.864 4.740 -0.017 0.000 0.228 362 N C 0.208 175.673 175.510 -0.074 0.000 1.341 362 N CA -0.036 52.991 53.050 -0.037 0.000 0.873 362 N CB -0.307 38.184 38.487 0.006 0.000 1.137 362 N HN 0.634 nan 8.380 nan 0.000 0.505 363 N N -0.954 117.680 118.700 -0.110 0.000 2.828 363 N HA -0.177 4.552 4.740 -0.017 0.000 0.248 363 N C -0.244 175.211 175.510 -0.092 0.000 1.044 363 N CA 1.208 54.174 53.050 -0.139 0.000 0.851 363 N CB -1.159 37.230 38.487 -0.163 0.000 1.136 363 N HN 0.244 nan 8.380 nan 0.000 0.572 364 V N -1.832 118.047 119.914 -0.058 0.000 3.001 364 V HA 0.138 4.247 4.120 -0.017 0.000 0.228 364 V C 1.965 178.040 176.094 -0.031 0.000 1.204 364 V CA 1.414 63.691 62.300 -0.039 0.000 1.247 364 V CB -0.063 31.747 31.823 -0.022 0.000 1.093 364 V HN 0.521 nan 8.190 nan 0.000 0.504 365 T N -0.465 114.082 114.554 -0.011 0.000 3.107 365 T HA 0.178 4.518 4.350 -0.017 0.000 0.249 365 T C 0.079 174.776 174.700 -0.004 0.000 1.096 365 T CA 0.481 62.579 62.100 -0.003 0.000 1.012 365 T CB -0.510 68.368 68.868 0.017 0.000 0.977 365 T HN 0.702 nan 8.240 nan 0.000 0.527 366 D N 0.012 120.402 120.400 -0.017 0.000 2.579 366 D HA 0.390 5.020 4.640 -0.017 0.000 0.257 366 D C 0.785 176.981 176.300 -0.172 0.000 1.176 366 D CA -1.158 52.827 54.000 -0.025 0.000 0.914 366 D CB 0.972 41.866 40.800 0.156 0.000 1.431 366 D HN 0.097 nan 8.370 nan 0.000 0.454 367 M N -0.803 118.546 119.600 -0.418 0.000 2.568 367 M HA 0.354 4.823 4.480 -0.017 0.000 0.226 367 M C -1.139 174.684 176.300 -0.795 0.000 1.148 367 M CA -0.151 54.789 55.300 -0.600 0.000 1.007 367 M CB -0.345 31.834 32.600 -0.701 0.000 1.651 367 M HN 0.126 nan 8.290 nan 0.000 0.488 368 F N 1.174 120.866 119.950 -0.429 0.000 2.497 368 F HA 0.712 5.229 4.527 -0.016 0.000 0.331 368 F C -2.289 173.037 175.800 -0.790 0.000 1.060 368 F CA -2.623 54.917 58.000 -0.767 0.000 0.989 368 F CB 0.191 38.753 39.000 -0.731 0.000 1.245 368 F HN -0.098 nan 8.300 nan 0.000 0.486 369 P HA 0.001 nan 4.420 nan 0.000 0.274 369 P C -0.768 176.295 177.300 -0.396 0.000 1.256 369 P CA -0.431 62.231 63.100 -0.729 0.000 0.795 369 P CB 0.490 31.451 31.700 -1.232 0.000 1.038 370 D N 1.204 121.462 120.400 -0.237 0.000 2.346 370 D HA 0.063 4.693 4.640 -0.017 0.000 0.267 370 D C -0.693 175.553 176.300 -0.090 0.000 1.320 370 D CA 0.437 54.364 54.000 -0.123 0.000 0.951 370 D CB -0.191 40.570 40.800 -0.065 0.000 1.079 370 D HN 0.240 nan 8.370 nan 0.000 0.509 371 L N 6.452 127.617 121.223 -0.098 0.000 2.457 371 L HA 0.304 4.633 4.340 -0.017 0.000 0.252 371 L C -2.276 174.609 176.870 0.025 0.000 1.132 371 L CA -1.737 53.069 54.840 -0.056 0.000 0.938 371 L CB 1.631 43.602 42.059 -0.147 0.000 1.246 371 L HN 0.125 nan 8.230 nan 0.000 0.476 372 P HA 0.205 nan 4.420 nan 0.000 0.275 372 P C -1.038 176.382 177.300 0.199 0.000 1.228 372 P CA -0.069 63.096 63.100 0.108 0.000 0.786 372 P CB 0.693 32.429 31.700 0.059 0.000 0.927 373 F N 1.750 121.729 119.950 0.048 0.000 2.653 373 F HA 0.424 4.940 4.527 -0.018 0.000 0.327 373 F C -0.581 175.242 175.800 0.040 0.000 1.195 373 F CA 0.063 58.093 58.000 0.049 0.000 0.993 373 F CB 1.226 40.272 39.000 0.076 0.000 1.259 373 F HN 0.357 nan 8.300 nan 0.000 0.478 374 T N 0.711 115.006 114.554 -0.432 0.000 2.907 374 T HA 0.330 4.670 4.350 -0.017 0.000 0.290 374 T C 0.501 174.976 174.700 -0.376 0.000 1.066 374 T CA -0.746 61.194 62.100 -0.267 0.000 1.012 374 T CB 1.713 70.493 68.868 -0.146 0.000 1.184 374 T HN 0.370 nan 8.240 nan 0.000 0.522 375 D N 0.202 120.498 120.400 -0.174 0.000 2.149 375 D HA -0.112 4.518 4.640 -0.017 0.000 0.198 375 D C 1.756 177.989 176.300 -0.112 0.000 0.990 375 D CA 1.429 55.361 54.000 -0.113 0.000 0.839 375 D CB -0.053 40.724 40.800 -0.038 0.000 0.948 375 D HN 0.757 nan 8.370 nan 0.000 0.460 376 E N 0.582 120.720 120.200 -0.103 0.000 2.072 376 E HA -0.070 4.269 4.350 -0.017 0.000 0.191 376 E C 2.278 178.820 176.600 -0.096 0.000 0.985 376 E CA 0.590 56.949 56.400 -0.069 0.000 0.801 376 E CB -0.309 29.364 29.700 -0.045 0.000 0.750 376 E HN 0.231 nan 8.360 nan 0.000 0.452 377 L N -0.052 121.060 121.223 -0.185 0.000 2.093 377 L HA -0.089 4.240 4.340 -0.017 0.000 0.208 377 L C 2.797 179.552 176.870 -0.192 0.000 1.085 377 L CA 1.332 56.055 54.840 -0.196 0.000 0.755 377 L CB -0.376 41.510 42.059 -0.288 0.000 0.904 377 L HN 0.152 nan 8.230 nan 0.000 0.435 378 R N 0.000 120.291 120.500 -0.349 0.000 2.073 378 R HA -0.219 4.111 4.340 -0.017 0.000 0.234 378 R C 2.321 178.651 176.300 0.051 0.000 1.134 378 R CA 1.656 57.674 56.100 -0.136 0.000 0.952 378 R CB -0.149 30.052 30.300 -0.165 0.000 0.850 378 R HN 0.354 nan 8.270 nan 0.000 0.433 379 Q N -0.023 119.777 119.800 -0.001 0.000 2.050 379 Q HA -0.181 4.148 4.340 -0.017 0.000 0.202 379 Q C 2.198 178.188 176.000 -0.017 0.000 0.980 379 Q CA 1.709 57.520 55.803 0.013 0.000 0.840 379 Q CB 0.091 28.849 28.738 0.032 0.000 0.898 379 Q HN 0.351 nan 8.270 nan 0.000 0.424 380 R N -0.816 119.685 120.500 0.001 0.000 2.070 380 R HA -0.191 4.138 4.340 -0.017 0.000 0.233 380 R C 2.275 178.581 176.300 0.010 0.000 1.137 380 R CA 1.680 57.776 56.100 -0.006 0.000 0.945 380 R CB -0.554 29.754 30.300 0.013 0.000 0.845 380 R HN 0.389 nan 8.270 nan 0.000 0.430 381 Y N 0.814 121.102 120.300 -0.020 0.000 2.181 381 Y HA -0.273 4.266 4.550 -0.018 0.000 0.288 381 Y C 2.285 178.195 175.900 0.017 0.000 1.146 381 Y CA 1.308 59.416 58.100 0.014 0.000 1.164 381 Y CB -0.369 38.140 38.460 0.081 0.000 0.982 381 Y HN 0.035 nan 8.280 nan 0.000 0.515 382 c N 0.316 118.941 118.600 0.043 0.000 2.440 382 c HA -0.124 4.436 4.570 -0.017 0.000 0.278 382 c C 2.779 176.802 174.090 -0.112 0.000 1.295 382 c CA 1.023 57.369 56.329 0.028 0.000 1.738 382 c CB -1.430 41.155 42.510 0.125 0.000 1.987 382 c HN 0.633 nan 8.230 nan 0.000 0.492 383 L N 0.516 121.609 121.223 -0.216 0.000 2.072 383 L HA -0.115 4.214 4.340 -0.017 0.000 0.205 383 L C 2.266 178.975 176.870 -0.269 0.000 1.079 383 L CA 1.438 56.080 54.840 -0.331 0.000 0.752 383 L CB -0.531 41.272 42.059 -0.426 0.000 0.906 383 L HN 0.269 nan 8.230 nan 0.000 0.436 384 D N -0.884 119.362 120.400 -0.257 0.000 2.097 384 D HA -0.141 4.488 4.640 -0.017 0.000 0.197 384 D C 2.148 178.232 176.300 -0.360 0.000 0.984 384 D CA 1.689 55.531 54.000 -0.264 0.000 0.826 384 D CB -0.092 40.573 40.800 -0.226 0.000 0.973 384 D HN 0.228 nan 8.370 nan 0.000 0.460 385 T N -1.506 112.726 114.554 -0.537 0.000 2.894 385 T HA -0.041 4.298 4.350 -0.017 0.000 0.258 385 T C 1.301 175.526 174.700 -0.792 0.000 1.043 385 T CA 0.720 62.354 62.100 -0.776 0.000 1.141 385 T CB -0.108 68.073 68.868 -1.145 0.000 0.873 385 T HN 0.275 nan 8.240 nan 0.000 0.449 386 W N 0.108 121.302 121.300 -0.177 0.000 2.741 386 W HA 0.472 5.115 4.660 -0.028 0.000 0.317 386 W C 1.403 177.874 176.519 -0.080 0.000 1.029 386 W CA -0.320 56.987 57.345 -0.062 0.000 1.511 386 W CB 0.473 29.983 29.460 0.082 0.000 1.025 386 W HN 0.308 nan 8.180 nan 0.000 0.554 387 G N 1.871 110.666 108.800 -0.008 0.000 2.221 387 G HA2 -0.159 3.790 3.960 -0.017 0.000 0.265 387 G HA3 -0.159 3.790 3.960 -0.017 0.000 0.265 387 G C -0.262 174.551 174.900 -0.146 0.000 1.041 387 G CA 0.334 45.359 45.100 -0.125 0.000 0.807 387 G HN 0.456 nan 8.290 nan 0.000 0.502 388 V N -4.286 115.557 119.914 -0.119 0.000 2.864 388 V HA 0.852 4.962 4.120 -0.017 0.000 0.314 388 V C 0.198 176.166 176.094 -0.211 0.000 1.073 388 V CA -2.064 60.197 62.300 -0.064 0.000 0.956 388 V CB 1.744 33.614 31.823 0.078 0.000 1.023 388 V HN 0.284 nan 8.190 nan 0.000 0.435 389 W N 1.875 123.177 121.300 0.003 0.000 2.361 389 W HA 0.498 5.147 4.660 -0.018 0.000 0.309 389 W C -2.375 174.124 176.519 -0.035 0.000 1.122 389 W CA -1.685 55.654 57.345 -0.010 0.000 1.208 389 W CB 1.572 31.022 29.460 -0.016 0.000 1.246 389 W HN 0.473 nan 8.180 nan 0.000 0.490 390 P HA 0.117 nan 4.420 nan 0.000 0.270 390 P C -0.387 176.971 177.300 0.097 0.000 1.223 390 P CA 0.060 63.202 63.100 0.071 0.000 0.785 390 P CB 0.685 32.418 31.700 0.056 0.000 0.923 391 R N 2.623 123.166 120.500 0.071 0.000 2.477 391 R HA 0.232 4.561 4.340 -0.017 0.000 0.285 391 R C -1.822 174.557 176.300 0.131 0.000 1.415 391 R CA -1.282 54.874 56.100 0.094 0.000 1.446 391 R CB 0.721 31.060 30.300 0.065 0.000 1.110 391 R HN 0.381 nan 8.270 nan 0.000 0.590 392 P HA -0.159 nan 4.420 nan 0.000 0.230 392 P C 0.465 177.821 177.300 0.093 0.000 1.158 392 P CA 1.031 64.182 63.100 0.085 0.000 0.769 392 P CB 0.247 31.981 31.700 0.057 0.000 0.807 393 D N -1.819 118.649 120.400 0.114 0.000 2.213 393 D HA -0.159 4.470 4.640 -0.017 0.000 0.205 393 D C 1.893 178.275 176.300 0.135 0.000 0.961 393 D CA 0.256 54.319 54.000 0.105 0.000 0.853 393 D CB -1.195 39.664 40.800 0.098 0.000 0.967 393 D HN 0.247 nan 8.370 nan 0.000 0.496 394 W N 1.645 122.943 121.300 -0.002 0.000 2.318 394 W HA -0.241 4.408 4.660 -0.018 0.000 0.313 394 W C 1.937 178.455 176.519 -0.002 0.000 1.221 394 W CA 0.615 57.950 57.345 -0.016 0.000 1.266 394 W CB -0.349 29.096 29.460 -0.025 0.000 1.150 394 W HN -0.013 nan 8.180 nan 0.000 0.496 395 L N 0.754 121.925 121.223 -0.086 0.000 2.079 395 L HA -0.238 4.091 4.340 -0.017 0.000 0.210 395 L C 2.627 179.414 176.870 -0.138 0.000 1.081 395 L CA 1.641 56.416 54.840 -0.109 0.000 0.752 395 L CB -1.118 41.005 42.059 0.106 0.000 0.896 395 L HN 0.042 nan 8.230 nan 0.000 0.433 396 L N -1.723 119.452 121.223 -0.081 0.000 2.109 396 L HA -0.151 4.179 4.340 -0.017 0.000 0.207 396 L C 2.284 179.087 176.870 -0.112 0.000 1.086 396 L CA 1.875 56.692 54.840 -0.038 0.000 0.760 396 L CB -0.550 41.512 42.059 0.005 0.000 0.910 396 L HN 0.219 nan 8.230 nan 0.000 0.437 397 T N -1.702 112.711 114.554 -0.236 0.000 2.701 397 T HA -0.179 4.161 4.350 -0.017 0.000 0.263 397 T C 2.040 176.431 174.700 -0.515 0.000 1.040 397 T CA 1.673 63.589 62.100 -0.307 0.000 1.147 397 T CB -0.260 68.450 68.868 -0.264 0.000 0.865 397 T HN 0.392 nan 8.240 nan 0.000 0.426 398 S N 0.052 115.139 115.700 -1.020 0.000 2.357 398 S HA 0.026 4.485 4.470 -0.017 0.000 0.221 398 S C 0.999 174.896 174.600 -1.172 0.000 1.031 398 S CA 0.901 58.289 58.200 -1.355 0.000 0.982 398 S CB -0.253 61.709 63.200 -2.063 0.000 0.853 398 S HN 0.460 nan 8.310 nan 0.000 0.458 399 F N -0.129 119.563 119.950 -0.431 0.000 2.654 399 F HA 0.322 4.838 4.527 -0.019 0.000 0.303 399 F C -0.151 175.470 175.800 -0.297 0.000 1.099 399 F CA -0.856 56.787 58.000 -0.594 0.000 1.270 399 F CB 0.146 38.520 39.000 -1.043 0.000 1.024 399 F HN 0.165 nan 8.300 nan 0.000 0.548 400 W N -0.631 120.615 121.300 -0.091 0.000 2.062 400 W HA -0.265 4.385 4.660 -0.016 0.000 0.257 400 W C 1.387 177.908 176.519 0.003 0.000 1.024 400 W CA 0.190 57.509 57.345 -0.042 0.000 0.471 400 W CB -1.911 27.543 29.460 -0.011 0.000 2.039 400 W HN 0.457 nan 8.180 nan 0.000 1.321 401 G N 0.572 109.492 108.800 0.200 0.000 2.692 401 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.339 401 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.339 401 G C 1.235 176.209 174.900 0.125 0.000 1.226 401 G CA 2.652 47.836 45.100 0.140 0.000 0.979 401 G HN 1.377 nan 8.290 nan 0.000 0.549 402 G N -0.241 108.614 108.800 0.092 0.000 3.088 402 G HA2 0.350 4.300 3.960 -0.017 0.000 0.217 402 G HA3 0.350 4.300 3.960 -0.017 0.000 0.217 402 G C 0.389 175.341 174.900 0.086 0.000 1.159 402 G CA 1.178 46.310 45.100 0.055 0.000 0.760 402 G HN 0.681 nan 8.290 nan 0.000 0.550 403 D N 1.235 121.717 120.400 0.136 0.000 2.517 403 D HA 0.181 4.810 4.640 -0.017 0.000 0.220 403 D C 0.888 177.338 176.300 0.250 0.000 1.158 403 D CA -0.218 53.861 54.000 0.130 0.000 0.992 403 D CB -0.095 40.742 40.800 0.063 0.000 1.058 403 D HN 0.127 nan 8.370 nan 0.000 0.516 404 L N 3.039 124.405 121.223 0.238 0.000 3.017 404 L HA 0.288 4.618 4.340 -0.017 0.000 0.255 404 L C 2.043 179.063 176.870 0.250 0.000 1.247 404 L CA -0.357 54.692 54.840 0.350 0.000 1.038 404 L CB 0.216 42.451 42.059 0.292 0.000 1.380 404 L HN 0.066 nan 8.230 nan 0.000 0.548 405 R N 1.049 121.638 120.500 0.149 0.000 2.091 405 R HA -0.132 4.198 4.340 -0.017 0.000 0.238 405 R C 2.271 178.623 176.300 0.085 0.000 1.136 405 R CA 1.629 57.781 56.100 0.087 0.000 0.959 405 R CB -0.275 30.043 30.300 0.031 0.000 0.856 405 R HN 0.400 nan 8.270 nan 0.000 0.437 406 A N 1.231 124.093 122.820 0.070 0.000 2.119 406 A HA 0.227 4.537 4.320 -0.017 0.000 0.216 406 A C 1.128 178.822 177.584 0.184 0.000 1.152 406 A CA 0.538 52.605 52.037 0.050 0.000 0.708 406 A CB -0.106 18.826 19.000 -0.113 0.000 0.805 406 A HN 0.350 nan 8.150 nan 0.000 0.460 407 A N 0.304 123.326 122.820 0.336 0.000 2.366 407 A HA 0.556 4.866 4.320 -0.017 0.000 0.249 407 A C 0.536 178.198 177.584 0.131 0.000 1.084 407 A CA 0.454 52.662 52.037 0.286 0.000 0.794 407 A CB 0.050 19.227 19.000 0.295 0.000 1.034 407 A HN 1.200 nan 8.150 nan 0.000 0.491 408 S N 0.231 115.956 115.700 0.042 0.000 2.556 408 S HA 0.570 5.029 4.470 -0.017 0.000 0.271 408 S C -0.596 173.899 174.600 -0.175 0.000 1.135 408 S CA -0.855 57.329 58.200 -0.026 0.000 0.858 408 S CB 1.115 64.301 63.200 -0.024 0.000 1.114 408 S HN 0.950 nan 8.310 nan 0.000 0.468 409 N N -0.003 118.560 118.700 -0.229 0.000 2.727 409 N HA -0.122 4.608 4.740 -0.017 0.000 0.251 409 N C -1.209 173.841 175.510 -0.767 0.000 1.040 409 N CA 1.111 53.787 53.050 -0.623 0.000 0.712 409 N CB -1.589 36.184 38.487 -1.191 0.000 0.912 409 N HN 0.773 nan 8.380 nan 0.000 0.545 410 I N 0.332 120.751 120.570 -0.252 0.000 2.466 410 I HA 0.415 4.574 4.170 -0.017 0.000 0.289 410 I C 0.281 176.351 176.117 -0.077 0.000 1.026 410 I CA -0.767 60.361 61.300 -0.286 0.000 1.078 410 I CB 1.693 39.467 38.000 -0.376 0.000 1.249 410 I HN -0.059 nan 8.210 nan 0.000 0.429 411 I N 5.673 126.202 120.570 -0.067 0.000 2.315 411 I HA 0.254 4.414 4.170 -0.017 0.000 0.291 411 I C -0.841 175.124 176.117 -0.253 0.000 1.006 411 I CA -0.265 61.016 61.300 -0.032 0.000 1.265 411 I CB 0.769 38.785 38.000 0.026 0.000 1.387 411 I HN 0.372 nan 8.210 nan 0.000 0.475 412 F N 5.223 125.192 119.950 0.032 0.000 2.309 412 F HA 0.230 4.747 4.527 -0.018 0.000 0.366 412 F C 0.907 176.719 175.800 0.020 0.000 1.104 412 F CA -0.518 57.489 58.000 0.012 0.000 1.179 412 F CB 0.802 39.815 39.000 0.021 0.000 1.437 412 F HN 0.395 nan 8.300 nan 0.000 0.528 413 S N 2.930 118.706 115.700 0.126 0.000 2.586 413 S HA 0.588 5.048 4.470 -0.017 0.000 0.274 413 S C -0.372 174.301 174.600 0.122 0.000 1.281 413 S CA -0.659 57.600 58.200 0.098 0.000 1.035 413 S CB 1.467 64.696 63.200 0.048 0.000 0.962 413 S HN 0.520 nan 8.310 nan 0.000 0.512 414 N N -0.040 118.724 118.700 0.107 0.000 2.331 414 N HA 0.471 5.201 4.740 -0.017 0.000 0.280 414 N C -0.927 174.638 175.510 0.092 0.000 1.155 414 N CA -0.533 52.586 53.050 0.116 0.000 0.822 414 N CB 2.236 40.798 38.487 0.125 0.000 1.619 414 N HN 0.918 nan 8.380 nan 0.000 0.476 415 G N 0.265 109.127 108.800 0.102 0.000 2.356 415 G HA2 0.116 4.066 3.960 -0.017 0.000 0.322 415 G HA3 0.116 4.066 3.960 -0.017 0.000 0.322 415 G C 1.052 175.985 174.900 0.055 0.000 1.125 415 G CA -0.469 44.676 45.100 0.074 0.000 0.885 415 G HN 0.675 nan 8.290 nan 0.000 0.467 416 N N 2.167 120.884 118.700 0.029 0.000 2.443 416 N HA -0.100 4.630 4.740 -0.017 0.000 0.184 416 N C 1.420 176.922 175.510 -0.014 0.000 1.037 416 N CA 0.816 53.872 53.050 0.009 0.000 0.896 416 N CB -0.009 38.479 38.487 0.002 0.000 0.959 416 N HN 0.485 nan 8.380 nan 0.000 0.442 417 L N -0.467 120.742 121.223 -0.023 0.000 2.477 417 L HA 0.159 4.488 4.340 -0.017 0.000 0.220 417 L C 0.308 177.138 176.870 -0.066 0.000 1.106 417 L CA -0.157 54.645 54.840 -0.063 0.000 0.851 417 L CB -0.345 41.660 42.059 -0.090 0.000 0.994 417 L HN -0.032 nan 8.230 nan 0.000 0.462 418 D N 1.741 122.139 120.400 -0.004 0.000 2.348 418 D HA 0.065 4.695 4.640 -0.017 0.000 0.253 418 D C -1.429 174.854 176.300 -0.029 0.000 1.161 418 D CA -2.019 52.009 54.000 0.047 0.000 0.876 418 D CB 1.315 42.247 40.800 0.220 0.000 1.160 418 D HN -0.081 nan 8.370 nan 0.000 0.459 419 P HA -0.026 nan 4.420 nan 0.000 0.237 419 P C 0.750 177.837 177.300 -0.354 0.000 1.178 419 P CA 0.559 63.361 63.100 -0.496 0.000 0.766 419 P CB 0.005 31.055 31.700 -1.085 0.000 0.876 420 W N 0.188 121.536 121.300 0.080 0.000 3.003 420 W HA 0.294 4.945 4.660 -0.016 0.000 0.257 420 W C 2.443 179.057 176.519 0.158 0.000 1.308 420 W CA 0.330 57.797 57.345 0.203 0.000 1.529 420 W CB -0.516 29.110 29.460 0.276 0.000 1.115 420 W HN -0.066 nan 8.180 nan 0.000 0.659 421 A N 0.626 123.617 122.820 0.283 0.000 1.908 421 A HA -0.150 4.159 4.320 -0.017 0.000 0.218 421 A C 2.247 179.922 177.584 0.151 0.000 1.181 421 A CA 1.989 54.141 52.037 0.192 0.000 0.627 421 A CB -1.412 17.659 19.000 0.117 0.000 0.818 421 A HN 0.311 nan 8.150 nan 0.000 0.445 422 G N -1.110 107.757 108.800 0.112 0.000 2.509 422 G HA2 0.138 4.088 3.960 -0.017 0.000 0.218 422 G HA3 0.138 4.088 3.960 -0.017 0.000 0.218 422 G C 1.147 176.139 174.900 0.153 0.000 1.124 422 G CA 1.035 46.191 45.100 0.094 0.000 0.776 422 G HN 0.797 nan 8.290 nan 0.000 0.547 423 G N -0.501 108.443 108.800 0.240 0.000 3.189 423 G HA2 0.494 4.443 3.960 -0.017 0.000 0.225 423 G HA3 0.494 4.443 3.960 -0.017 0.000 0.225 423 G C 0.566 175.601 174.900 0.225 0.000 1.159 423 G CA 0.518 45.799 45.100 0.303 0.000 0.763 423 G HN 0.625 nan 8.290 nan 0.000 0.549 424 G N -0.278 108.617 108.800 0.158 0.000 3.140 424 G HA2 0.492 4.441 3.960 -0.017 0.000 0.271 424 G HA3 0.492 4.441 3.960 -0.017 0.000 0.271 424 G C -0.811 174.072 174.900 -0.027 0.000 1.370 424 G CA -0.843 44.299 45.100 0.069 0.000 1.014 424 G HN -0.043 nan 8.290 nan 0.000 0.541 425 I N 1.553 122.022 120.570 -0.168 0.000 2.379 425 I HA 0.284 4.443 4.170 -0.017 0.000 0.290 425 I C 0.787 176.881 176.117 -0.038 0.000 1.063 425 I CA -0.329 60.836 61.300 -0.225 0.000 1.351 425 I CB 1.139 38.732 38.000 -0.678 0.000 1.410 425 I HN 0.415 nan 8.210 nan 0.000 0.505 426 R N 4.692 125.189 120.500 -0.005 0.000 2.334 426 R HA 0.234 4.563 4.340 -0.017 0.000 0.212 426 R C 0.831 177.154 176.300 0.039 0.000 0.897 426 R CA 0.111 56.231 56.100 0.034 0.000 1.056 426 R CB -0.023 30.297 30.300 0.034 0.000 1.046 426 R HN 0.659 nan 8.270 nan 0.000 0.513 427 R N 0.808 121.327 120.500 0.032 0.000 2.837 427 R HA 0.454 4.784 4.340 -0.017 0.000 0.271 427 R C -0.673 175.662 176.300 0.059 0.000 0.993 427 R CA -0.826 55.299 56.100 0.042 0.000 0.931 427 R CB 0.035 30.354 30.300 0.030 0.000 1.206 427 R HN 0.012 nan 8.270 nan 0.000 0.474 428 N N 1.522 120.261 118.700 0.067 0.000 2.452 428 N HA 0.161 4.890 4.740 -0.017 0.000 0.266 428 N C 0.503 176.057 175.510 0.074 0.000 1.209 428 N CA -0.230 52.870 53.050 0.084 0.000 0.929 428 N CB 1.041 39.571 38.487 0.072 0.000 1.063 428 N HN 0.608 nan 8.380 nan 0.000 0.472 429 L N 0.317 121.595 121.223 0.092 0.000 2.585 429 L HA 0.154 4.483 4.340 -0.017 0.000 0.226 429 L C 0.641 177.559 176.870 0.080 0.000 1.113 429 L CA 0.118 55.005 54.840 0.078 0.000 0.876 429 L CB -0.193 41.916 42.059 0.084 0.000 1.072 429 L HN 0.619 nan 8.230 nan 0.000 0.468 430 S N -2.631 113.121 115.700 0.088 0.000 2.669 430 S HA 0.451 4.911 4.470 -0.017 0.000 0.266 430 S C 0.329 174.979 174.600 0.084 0.000 1.149 430 S CA -0.192 58.056 58.200 0.080 0.000 0.842 430 S CB 1.092 64.343 63.200 0.084 0.000 1.160 430 S HN -0.123 nan 8.310 nan 0.000 0.487 431 A N 0.927 123.792 122.820 0.076 0.000 2.015 431 A HA 0.174 4.484 4.320 -0.017 0.000 0.219 431 A C 1.985 179.632 177.584 0.105 0.000 1.163 431 A CA 2.088 54.172 52.037 0.078 0.000 0.646 431 A CB -0.998 18.042 19.000 0.066 0.000 0.806 431 A HN 1.730 nan 8.150 nan 0.000 0.448 432 S N -2.246 113.525 115.700 0.119 0.000 2.632 432 S HA 0.298 4.758 4.470 -0.017 0.000 0.237 432 S C -0.056 174.647 174.600 0.171 0.000 1.037 432 S CA 0.121 58.419 58.200 0.164 0.000 1.009 432 S CB 0.319 63.599 63.200 0.133 0.000 0.974 432 S HN 0.100 nan 8.310 nan 0.000 0.544 433 V N 4.215 124.221 119.914 0.152 0.000 2.257 433 V HA 0.492 4.601 4.120 -0.017 0.000 0.269 433 V C -0.870 175.347 176.094 0.204 0.000 1.040 433 V CA -0.624 61.789 62.300 0.188 0.000 0.813 433 V CB 0.666 32.614 31.823 0.207 0.000 1.065 433 V HN 0.433 nan 8.190 nan 0.000 0.457 434 I N 3.652 124.346 120.570 0.206 0.000 2.412 434 I HA 0.691 4.851 4.170 -0.017 0.000 0.296 434 I C 0.516 176.748 176.117 0.193 0.000 0.987 434 I CA -0.500 60.901 61.300 0.168 0.000 1.180 434 I CB 1.773 39.849 38.000 0.127 0.000 1.340 434 I HN 0.552 nan 8.210 nan 0.000 0.455 435 A N 6.357 129.270 122.820 0.155 0.000 2.305 435 A HA 0.762 5.071 4.320 -0.017 0.000 0.322 435 A C -0.690 176.952 177.584 0.096 0.000 1.187 435 A CA -0.470 51.657 52.037 0.151 0.000 0.825 435 A CB 1.201 20.273 19.000 0.121 0.000 1.164 435 A HN 0.444 nan 8.150 nan 0.000 0.498 436 V N 2.244 122.211 119.914 0.089 0.000 2.483 436 V HA 0.480 4.589 4.120 -0.017 0.000 0.297 436 V C -0.199 175.927 176.094 0.054 0.000 1.027 436 V CA -0.375 61.956 62.300 0.053 0.000 0.855 436 V CB 1.986 33.828 31.823 0.032 0.000 0.995 436 V HN 0.947 nan 8.190 nan 0.000 0.424 437 T N 6.155 120.733 114.554 0.040 0.000 2.771 437 T HA 0.652 4.991 4.350 -0.017 0.000 0.281 437 T C -0.282 174.433 174.700 0.025 0.000 0.982 437 T CA -0.142 61.981 62.100 0.039 0.000 0.978 437 T CB 1.102 69.991 68.868 0.035 0.000 0.930 437 T HN 0.362 nan 8.240 nan 0.000 0.447 438 I N 3.483 124.070 120.570 0.028 0.000 2.306 438 I HA 0.244 4.404 4.170 -0.017 0.000 0.288 438 I C 0.323 176.452 176.117 0.019 0.000 1.036 438 I CA -0.569 60.743 61.300 0.019 0.000 1.221 438 I CB 1.099 39.112 38.000 0.023 0.000 1.385 438 I HN 0.410 nan 8.210 nan 0.000 0.472 439 Q N 4.005 123.811 119.800 0.011 0.000 2.313 439 Q HA 0.452 4.781 4.340 -0.017 0.000 0.266 439 Q C 1.074 177.077 176.000 0.006 0.000 0.989 439 Q CA 1.149 56.956 55.803 0.006 0.000 0.890 439 Q CB 1.050 29.790 28.738 0.003 0.000 1.200 439 Q HN 0.858 nan 8.270 nan 0.000 0.396 440 G N 1.833 110.632 108.800 -0.001 0.000 2.179 440 G HA2 -0.207 3.742 3.960 -0.017 0.000 0.260 440 G HA3 -0.207 3.742 3.960 -0.017 0.000 0.260 440 G C 0.333 175.237 174.900 0.007 0.000 0.977 440 G CA -0.157 44.940 45.100 -0.004 0.000 0.641 440 G HN 0.891 nan 8.290 nan 0.000 0.533 441 G N -0.429 108.383 108.800 0.020 0.000 2.356 441 G HA2 0.857 4.807 3.960 -0.017 0.000 0.322 441 G HA3 0.857 4.807 3.960 -0.017 0.000 0.322 441 G C 0.346 175.268 174.900 0.037 0.000 1.125 441 G CA 0.652 45.782 45.100 0.050 0.000 0.885 441 G HN 1.228 nan 8.290 nan 0.000 0.467 442 A N 1.592 124.439 122.820 0.045 0.000 3.778 442 A HA 0.602 4.911 4.320 -0.017 0.000 0.156 442 A C 0.147 177.801 177.584 0.116 0.000 1.681 442 A CA -0.408 51.619 52.037 -0.016 0.000 1.240 442 A CB -0.366 18.473 19.000 -0.268 0.000 1.750 442 A HN 0.710 nan 8.150 nan 0.000 0.675 443 H N 0.706 119.752 119.070 -0.039 0.000 3.026 443 H HA 0.318 4.863 4.556 -0.018 0.000 0.289 443 H C 0.194 175.406 175.328 -0.193 0.000 1.022 443 H CA 1.135 57.157 56.048 -0.044 0.000 1.477 443 H CB -0.758 28.962 29.762 -0.071 0.000 1.510 443 H HN 0.822 nan 8.280 nan 0.000 0.535 444 H N 1.630 120.737 119.070 0.061 0.000 2.445 444 H HA -0.233 4.313 4.556 -0.017 0.000 0.322 444 H C 0.847 176.251 175.328 0.126 0.000 1.053 444 H CA 0.632 56.713 56.048 0.055 0.000 1.109 444 H CB -1.690 28.052 29.762 -0.032 0.000 1.546 444 H HN 0.520 nan 8.280 nan 0.000 0.397 445 L N 0.882 122.212 121.223 0.178 0.000 2.191 445 L HA -0.138 4.192 4.340 -0.017 0.000 0.212 445 L C 1.947 178.842 176.870 0.041 0.000 1.103 445 L CA 2.201 57.105 54.840 0.106 0.000 0.769 445 L CB -0.501 41.646 42.059 0.147 0.000 0.908 445 L HN 0.739 nan 8.230 nan 0.000 0.438 446 D N -0.568 119.848 120.400 0.028 0.000 2.182 446 D HA -0.275 4.354 4.640 -0.017 0.000 0.201 446 D C 2.092 178.347 176.300 -0.076 0.000 0.986 446 D CA 1.529 55.466 54.000 -0.105 0.000 0.847 446 D CB -0.685 40.051 40.800 -0.107 0.000 0.942 446 D HN 0.451 nan 8.370 nan 0.000 0.467 447 L N -0.351 120.959 121.223 0.144 0.000 2.291 447 L HA 0.020 4.349 4.340 -0.017 0.000 0.214 447 L C 1.345 178.350 176.870 0.225 0.000 1.120 447 L CA 0.338 55.343 54.840 0.275 0.000 0.799 447 L CB -0.137 42.075 42.059 0.256 0.000 0.925 447 L HN -0.115 nan 8.230 nan 0.000 0.446 448 R N 0.552 121.119 120.500 0.112 0.000 2.539 448 R HA 0.379 4.708 4.340 -0.017 0.000 0.275 448 R C 0.326 176.691 176.300 0.109 0.000 1.077 448 R CA -0.275 55.857 56.100 0.054 0.000 1.097 448 R CB 0.593 30.874 30.300 -0.031 0.000 1.018 448 R HN 0.021 nan 8.270 nan 0.000 0.483 449 A N 2.000 124.876 122.820 0.093 0.000 2.507 449 A HA 0.035 4.344 4.320 -0.017 0.000 0.235 449 A C 0.172 177.793 177.584 0.062 0.000 1.070 449 A CA 0.010 52.103 52.037 0.094 0.000 0.768 449 A CB 0.247 19.276 19.000 0.049 0.000 1.011 449 A HN 0.694 nan 8.150 nan 0.000 0.502 450 S N 1.372 117.106 115.700 0.055 0.000 2.552 450 S HA 0.167 4.627 4.470 -0.017 0.000 0.289 450 S C 0.033 174.618 174.600 -0.026 0.000 1.304 450 S CA 0.296 58.507 58.200 0.019 0.000 1.063 450 S CB -0.219 62.988 63.200 0.012 0.000 0.848 450 S HN 0.739 nan 8.310 nan 0.000 0.499 451 H N 3.274 122.247 119.070 -0.161 0.000 2.771 451 H HA 0.284 4.830 4.556 -0.018 0.000 0.361 451 H C -2.312 172.919 175.328 -0.161 0.000 1.108 451 H CA -1.961 53.913 56.048 -0.290 0.000 1.201 451 H CB 1.996 31.299 29.762 -0.763 0.000 1.681 451 H HN 0.290 nan 8.280 nan 0.000 0.534 452 P HA -0.160 nan 4.420 nan 0.000 0.217 452 P C 0.793 178.146 177.300 0.088 0.000 1.151 452 P CA 1.182 64.223 63.100 -0.100 0.000 0.849 452 P CB 0.463 32.050 31.700 -0.187 0.000 0.787 453 E N -0.771 119.624 120.200 0.325 0.000 2.502 453 E HA -0.005 4.334 4.350 -0.017 0.000 0.194 453 E C -0.041 176.702 176.600 0.239 0.000 1.062 453 E CA 0.386 56.956 56.400 0.284 0.000 0.867 453 E CB -0.592 29.308 29.700 0.333 0.000 0.888 453 E HN 0.365 nan 8.360 nan 0.000 0.510 454 D N 3.074 123.609 120.400 0.225 0.000 2.493 454 D HA 0.030 4.659 4.640 -0.017 0.000 0.240 454 D C -1.907 174.450 176.300 0.095 0.000 1.142 454 D CA -0.865 53.236 54.000 0.169 0.000 0.872 454 D CB 0.518 41.392 40.800 0.123 0.000 1.173 454 D HN 0.031 nan 8.370 nan 0.000 0.467 455 P HA 0.037 nan 4.420 nan 0.000 0.270 455 P C 0.184 177.498 177.300 0.025 0.000 1.223 455 P CA -0.367 62.757 63.100 0.040 0.000 0.785 455 P CB 0.771 32.489 31.700 0.030 0.000 0.923 456 A N 1.757 124.585 122.820 0.015 0.000 1.940 456 A HA -0.196 4.113 4.320 -0.017 0.000 0.219 456 A C 2.549 180.131 177.584 -0.003 0.000 1.176 456 A CA 2.286 54.326 52.037 0.005 0.000 0.631 456 A CB -1.545 17.457 19.000 0.003 0.000 0.814 456 A HN 0.606 nan 8.150 nan 0.000 0.446 457 S N -1.082 114.618 115.700 -0.001 0.000 2.383 457 S HA -0.139 4.321 4.470 -0.017 0.000 0.229 457 S C 1.908 176.498 174.600 -0.017 0.000 1.030 457 S CA 1.639 59.835 58.200 -0.006 0.000 1.002 457 S CB -0.460 62.740 63.200 0.000 0.000 0.829 457 S HN 0.430 nan 8.310 nan 0.000 0.467 458 V N 1.069 120.975 119.914 -0.015 0.000 2.453 458 V HA -0.046 4.063 4.120 -0.017 0.000 0.247 458 V C 2.224 178.273 176.094 -0.076 0.000 1.048 458 V CA 1.651 63.926 62.300 -0.040 0.000 1.049 458 V CB -0.262 31.549 31.823 -0.020 0.000 0.672 458 V HN 0.445 nan 8.190 nan 0.000 0.457 459 V N 0.238 120.124 119.914 -0.047 0.000 2.287 459 V HA -0.287 3.822 4.120 -0.017 0.000 0.248 459 V C 2.397 178.457 176.094 -0.057 0.000 1.053 459 V CA 2.575 64.845 62.300 -0.050 0.000 1.027 459 V CB -0.722 31.088 31.823 -0.021 0.000 0.646 459 V HN 0.643 nan 8.190 nan 0.000 0.447 460 E N 0.273 120.447 120.200 -0.042 0.000 2.047 460 E HA -0.170 4.170 4.350 -0.017 0.000 0.191 460 E C 2.355 178.924 176.600 -0.052 0.000 0.987 460 E CA 1.269 57.647 56.400 -0.036 0.000 0.799 460 E CB -0.419 29.267 29.700 -0.023 0.000 0.752 460 E HN 0.583 nan 8.360 nan 0.000 0.449 461 A N 1.696 124.477 122.820 -0.064 0.000 1.892 461 A HA -0.246 4.064 4.320 -0.017 0.000 0.218 461 A C 2.094 179.603 177.584 -0.124 0.000 1.188 461 A CA 1.581 53.571 52.037 -0.077 0.000 0.631 461 A CB -0.503 18.453 19.000 -0.074 0.000 0.822 461 A HN 0.085 nan 8.150 nan 0.000 0.447 462 R N -0.410 119.965 120.500 -0.209 0.000 2.091 462 R HA -0.123 4.206 4.340 -0.017 0.000 0.238 462 R C 2.245 178.494 176.300 -0.085 0.000 1.136 462 R CA 1.637 57.527 56.100 -0.350 0.000 0.959 462 R CB -0.297 29.683 30.300 -0.532 0.000 0.856 462 R HN 0.531 nan 8.270 nan 0.000 0.437 463 K N 0.392 120.763 120.400 -0.050 0.000 2.057 463 K HA -0.146 4.164 4.320 -0.017 0.000 0.207 463 K C 2.077 178.666 176.600 -0.018 0.000 1.049 463 K CA 0.905 57.188 56.287 -0.006 0.000 0.931 463 K CB -0.246 32.246 32.500 -0.015 0.000 0.714 463 K HN 0.027 nan 8.250 nan 0.000 0.440 464 L N 2.158 123.358 121.223 -0.040 0.000 2.012 464 L HA -0.190 4.140 4.340 -0.017 0.000 0.210 464 L C 1.857 178.676 176.870 -0.085 0.000 1.073 464 L CA 1.852 56.658 54.840 -0.056 0.000 0.748 464 L CB -0.400 41.629 42.059 -0.049 0.000 0.891 464 L HN 0.134 nan 8.230 nan 0.000 0.431 465 E N -0.729 119.435 120.200 -0.061 0.000 2.077 465 E HA -0.198 4.142 4.350 -0.017 0.000 0.193 465 E C 2.183 178.744 176.600 -0.064 0.000 0.989 465 E CA 1.222 57.581 56.400 -0.067 0.000 0.800 465 E CB -0.321 29.417 29.700 0.063 0.000 0.746 465 E HN 0.639 nan 8.360 nan 0.000 0.452 466 A N 0.584 123.446 122.820 0.071 0.000 1.902 466 A HA -0.183 4.126 4.320 -0.017 0.000 0.217 466 A C 2.357 179.912 177.584 -0.049 0.000 1.181 466 A CA 1.901 53.976 52.037 0.064 0.000 0.623 466 A CB -0.867 18.220 19.000 0.145 0.000 0.818 466 A HN 0.193 nan 8.150 nan 0.000 0.443 467 T N 0.402 114.913 114.554 -0.073 0.000 2.674 467 T HA -0.107 4.233 4.350 -0.017 0.000 0.265 467 T C 1.823 176.400 174.700 -0.204 0.000 1.039 467 T CA 1.609 63.648 62.100 -0.101 0.000 1.150 467 T CB -0.425 68.397 68.868 -0.077 0.000 0.864 467 T HN 0.418 nan 8.240 nan 0.000 0.427 468 I N 0.547 120.923 120.570 -0.323 0.000 2.142 468 I HA -0.137 4.022 4.170 -0.017 0.000 0.240 468 I C 2.308 177.835 176.117 -0.984 0.000 1.078 468 I CA 1.322 62.259 61.300 -0.604 0.000 1.343 468 I CB -0.422 37.199 38.000 -0.632 0.000 1.046 468 I HN 0.189 nan 8.210 nan 0.000 0.405 469 I N 0.783 120.830 120.570 -0.871 0.000 2.194 469 I HA -0.277 3.883 4.170 -0.017 0.000 0.246 469 I C 2.618 178.615 176.117 -0.199 0.000 1.093 469 I CA 1.798 62.721 61.300 -0.628 0.000 1.355 469 I CB -0.860 36.923 38.000 -0.363 0.000 1.046 469 I HN 0.314 nan 8.210 nan 0.000 0.413 470 G N -0.179 108.544 108.800 -0.127 0.000 2.432 470 G HA2 -0.211 3.739 3.960 -0.017 0.000 0.219 470 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.219 470 G C 1.588 176.485 174.900 -0.005 0.000 1.135 470 G CA 0.812 45.909 45.100 -0.006 0.000 0.767 470 G HN 0.350 nan 8.290 nan 0.000 0.550 471 E N -0.328 119.819 120.200 -0.089 0.000 2.216 471 E HA -0.040 4.300 4.350 -0.017 0.000 0.192 471 E C 2.178 178.844 176.600 0.111 0.000 0.988 471 E CA 0.698 57.084 56.400 -0.024 0.000 0.834 471 E CB -0.230 29.424 29.700 -0.076 0.000 0.772 471 E HN 0.740 nan 8.360 nan 0.000 0.479 472 W N 0.083 121.387 121.300 0.007 0.000 2.409 472 W HA 0.025 4.674 4.660 -0.018 0.000 0.299 472 W C 2.210 178.741 176.519 0.019 0.000 1.203 472 W CA 0.125 57.468 57.345 -0.003 0.000 1.298 472 W CB -1.352 28.086 29.460 -0.036 0.000 1.127 472 W HN 0.177 nan 8.180 nan 0.000 0.528 473 V N 1.430 121.509 119.914 0.273 0.000 2.261 473 V HA -0.316 3.794 4.120 -0.017 0.000 0.246 473 V C 2.765 178.941 176.094 0.137 0.000 1.047 473 V CA 3.539 65.957 62.300 0.197 0.000 1.015 473 V CB -1.592 30.352 31.823 0.203 0.000 0.642 473 V HN 0.196 nan 8.190 nan 0.000 0.446 474 K N 0.109 120.576 120.400 0.112 0.000 2.032 474 K HA -0.145 4.165 4.320 -0.017 0.000 0.209 474 K C 2.237 178.884 176.600 0.080 0.000 1.048 474 K CA 2.109 58.444 56.287 0.080 0.000 0.927 474 K CB -1.331 31.204 32.500 0.059 0.000 0.712 474 K HN 0.614 nan 8.250 nan 0.000 0.441 475 A N 0.960 123.840 122.820 0.100 0.000 1.877 475 A HA 0.255 4.565 4.320 -0.017 0.000 0.216 475 A C 2.818 180.448 177.584 0.077 0.000 1.186 475 A CA 2.206 54.297 52.037 0.089 0.000 0.620 475 A CB -0.941 18.126 19.000 0.113 0.000 0.822 475 A HN 0.948 nan 8.150 nan 0.000 0.443 476 A N -0.443 122.430 122.820 0.089 0.000 1.865 476 A HA -0.182 4.128 4.320 -0.017 0.000 0.217 476 A C 2.139 179.759 177.584 0.059 0.000 1.191 476 A CA 1.570 53.647 52.037 0.068 0.000 0.623 476 A CB -0.474 18.572 19.000 0.076 0.000 0.826 476 A HN 0.448 nan 8.150 nan 0.000 0.444 477 R N -0.852 119.688 120.500 0.066 0.000 2.346 477 R HA 0.045 4.374 4.340 -0.017 0.000 0.208 477 R C 1.871 178.197 176.300 0.043 0.000 1.052 477 R CA 0.723 56.855 56.100 0.054 0.000 1.116 477 R CB -0.232 30.102 30.300 0.058 0.000 1.003 477 R HN 0.584 nan 8.270 nan 0.000 0.482 478 R N -0.226 120.300 120.500 0.043 0.000 2.302 478 R HA 0.151 4.480 4.340 -0.017 0.000 0.187 478 R C 1.075 177.394 176.300 0.031 0.000 0.904 478 R CA 0.690 56.811 56.100 0.035 0.000 1.105 478 R CB -0.500 29.822 30.300 0.037 0.000 1.239 478 R HN 0.366 nan 8.270 nan 0.000 0.620 479 E N 0.000 120.220 120.200 0.034 0.000 2.725 479 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 479 E CA 0.000 56.417 56.400 0.029 0.000 0.976 479 E CB 0.000 29.718 29.700 0.030 0.000 0.812 479 E HN 0.000 nan 8.360 nan 0.000 0.440