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 2e4y_1_B DATA FIRST_RESID 30 DATA SEQUENCE RREIKIEGDL VLGGLFPINE KGTGTEEcGR INEDRGIQRL EAMLFAIDEI DATA SEQUENCE NKDNYLLPGV KLGVHILDTc SRDTYALEQS LEFVRASLXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXIP LLIAGVIGGS YSSVSIQVAN LLRLFQIPQI SYASTSAKLS DATA SEQUENCE DKSRYDYFAR TVPPDFYQAK AMAEILRFFN WTYVSTVASE GDYGETGIEA DATA SEQUENCE FEQEARLRNI CIATAEKVGR SNIRKSYDSV IRELLQKPNA RVVVLFMRSD DATA SEQUENCE DSRELIAAAN RVNASFTWVA SDGWGAQESI VKGSEHVAYG AITLELASHP DATA SEQUENCE VRQFDRYFQS LNPYNNHRNP WFRDFWEQKF QcSLQNKRNH RQVcDKHLAI DATA SEQUENCE DSSNYEQESK IMFVVNAVYA MAHALHKMQR TLcPQTTKLc DAMKILDGKK DATA SEQUENCE LYKEYLLKIQ FTAPFNPNKG ADSIVKFDTF GDGMGRYNVF NLQQTGGKYS DATA SEQUENCE YLKVGHWAET LSLDVDSIHW SRNSVPTSQ 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.348 176.300 0.079 0.000 0.893 30 R CA 0.000 56.172 56.100 0.121 0.000 0.921 30 R CB 0.000 30.353 30.300 0.089 0.000 0.687 31 R N 2.572 123.139 120.500 0.110 0.000 2.445 31 R HA 0.524 4.904 4.340 0.067 0.000 0.308 31 R C -0.335 176.006 176.300 0.068 0.000 0.961 31 R CA -0.826 55.237 56.100 -0.061 0.000 0.862 31 R CB 2.000 32.068 30.300 -0.386 0.000 1.144 31 R HN 0.737 nan 8.270 nan 0.000 0.447 32 E N 2.823 123.012 120.200 -0.019 0.000 2.446 32 E HA 0.559 4.949 4.350 0.067 0.000 0.267 32 E C -0.850 175.791 176.600 0.068 0.000 0.955 32 E CA -0.927 55.587 56.400 0.191 0.000 0.842 32 E CB 1.666 31.517 29.700 0.251 0.000 1.504 32 E HN 0.292 nan 8.360 nan 0.000 0.438 33 I N 0.499 121.213 120.570 0.240 0.000 2.478 33 I HA 0.337 4.547 4.170 0.067 0.000 0.287 33 I C -1.014 175.170 176.117 0.112 0.000 1.042 33 I CA -0.759 60.634 61.300 0.154 0.000 1.067 33 I CB 1.863 40.017 38.000 0.257 0.000 1.233 33 I HN 0.353 nan 8.210 nan 0.000 0.431 34 K N 7.169 127.565 120.400 -0.008 0.000 2.483 34 K HA 0.582 4.942 4.320 0.067 0.000 0.256 34 K C -1.184 175.399 176.600 -0.028 0.000 0.961 34 K CA -0.635 55.603 56.287 -0.081 0.000 0.873 34 K CB 2.133 34.523 32.500 -0.183 0.000 1.107 34 K HN 0.384 nan 8.250 nan 0.000 0.432 35 I N 2.873 123.445 120.570 0.005 0.000 2.382 35 I HA 0.204 4.414 4.170 0.067 0.000 0.285 35 I C 0.459 176.578 176.117 0.004 0.000 1.007 35 I CA -0.556 60.750 61.300 0.010 0.000 1.142 35 I CB 1.361 39.380 38.000 0.033 0.000 1.289 35 I HN 0.687 nan 8.210 nan 0.000 0.453 36 E N 3.981 124.175 120.200 -0.010 0.000 2.408 36 E HA 0.518 4.908 4.350 0.067 0.000 0.259 36 E C -0.099 176.500 176.600 -0.002 0.000 1.110 36 E CA -0.115 56.279 56.400 -0.008 0.000 0.929 36 E CB 1.260 30.951 29.700 -0.015 0.000 0.971 36 E HN 0.856 nan 8.360 nan 0.000 0.438 37 G N 2.058 110.859 108.800 0.001 0.000 2.559 37 G HA2 0.094 4.094 3.960 0.067 0.000 0.291 37 G HA3 0.094 4.094 3.960 0.067 0.000 0.291 37 G C -0.778 174.121 174.900 -0.001 0.000 1.424 37 G CA -0.455 44.644 45.100 -0.002 0.000 0.786 37 G HN 0.539 nan 8.290 nan 0.000 0.485 38 D N -1.251 119.145 120.400 -0.006 0.000 2.269 38 D HA 0.194 4.875 4.640 0.067 0.000 0.208 38 D C 0.324 176.624 176.300 -0.000 0.000 0.963 38 D CA 1.045 55.043 54.000 -0.004 0.000 0.864 38 D CB 0.249 41.044 40.800 -0.008 0.000 0.936 38 D HN 0.082 nan 8.370 nan 0.000 0.505 39 L N -0.097 121.126 121.223 -0.001 0.000 2.513 39 L HA 0.373 4.753 4.340 0.067 0.000 0.261 39 L C -1.283 175.591 176.870 0.007 0.000 0.945 39 L CA -0.861 53.980 54.840 0.001 0.000 0.848 39 L CB 2.363 44.417 42.059 -0.009 0.000 1.334 39 L HN -0.318 nan 8.230 nan 0.000 0.407 40 V N 4.170 124.097 119.914 0.022 0.000 2.715 40 V HA 0.599 4.760 4.120 0.067 0.000 0.310 40 V C -0.466 175.650 176.094 0.037 0.000 1.054 40 V CA -0.750 61.576 62.300 0.044 0.000 0.928 40 V CB 2.122 33.994 31.823 0.082 0.000 1.007 40 V HN 0.504 nan 8.190 nan 0.000 0.437 41 L N 2.773 124.024 121.223 0.047 0.000 2.341 41 L HA 0.713 5.093 4.340 0.067 0.000 0.278 41 L C 0.783 177.680 176.870 0.045 0.000 1.005 41 L CA -0.399 54.448 54.840 0.011 0.000 0.818 41 L CB 1.776 43.838 42.059 0.004 0.000 1.259 41 L HN 0.813 nan 8.230 nan 0.000 0.418 42 G N 1.197 109.932 108.800 -0.108 0.000 2.572 42 G HA2 0.563 4.563 3.960 0.067 0.000 0.261 42 G HA3 0.563 4.563 3.960 0.067 0.000 0.261 42 G C -0.308 174.540 174.900 -0.087 0.000 1.197 42 G CA -0.180 44.800 45.100 -0.200 0.000 0.870 42 G HN 0.744 nan 8.290 nan 0.000 0.548 43 G N -0.676 108.210 108.800 0.144 0.000 2.719 43 G HA2 0.545 4.545 3.960 0.067 0.000 0.298 43 G HA3 0.545 4.545 3.960 0.067 0.000 0.298 43 G C -1.160 173.906 174.900 0.277 0.000 1.433 43 G CA -0.613 44.640 45.100 0.256 0.000 1.034 43 G HN 0.587 nan 8.290 nan 0.000 0.517 44 L N 1.829 123.028 121.223 -0.040 0.000 2.372 44 L HA 0.630 5.010 4.340 0.067 0.000 0.274 44 L C -1.270 175.404 176.870 -0.327 0.000 0.988 44 L CA -0.611 54.209 54.840 -0.034 0.000 0.833 44 L CB 1.644 43.672 42.059 -0.052 0.000 1.236 44 L HN 0.406 nan 8.230 nan 0.000 0.410 45 F N 3.295 123.278 119.950 0.055 0.000 2.578 45 F HA 0.405 4.972 4.527 0.067 0.000 0.311 45 F C -2.068 173.695 175.800 -0.062 0.000 1.094 45 F CA -1.965 56.044 58.000 0.015 0.000 0.923 45 F CB 2.053 41.009 39.000 -0.074 0.000 1.230 45 F HN 0.260 nan 8.300 nan 0.000 0.450 46 P HA 0.184 nan 4.420 nan 0.000 0.226 46 P C 0.903 178.197 177.300 -0.010 0.000 1.783 46 P CA 0.410 63.547 63.100 0.062 0.000 0.980 46 P CB -0.313 31.402 31.700 0.025 0.000 1.967 47 I N -0.714 119.786 120.570 -0.117 0.000 2.264 47 I HA -0.168 4.042 4.170 0.067 0.000 0.248 47 I C 1.100 177.120 176.117 -0.162 0.000 1.111 47 I CA 1.265 62.401 61.300 -0.272 0.000 1.382 47 I CB -0.293 37.258 38.000 -0.747 0.000 1.060 47 I HN 0.190 nan 8.210 nan 0.000 0.418 48 N N 0.758 119.402 118.700 -0.093 0.000 2.370 48 N HA 0.245 5.025 4.740 0.067 0.000 0.303 48 N C -0.419 175.098 175.510 0.012 0.000 1.103 48 N CA -0.436 52.601 53.050 -0.021 0.000 0.848 48 N CB 1.876 40.366 38.487 0.005 0.000 1.235 48 N HN -0.024 nan 8.380 nan 0.000 0.496 49 E N 0.623 120.831 120.200 0.014 0.000 2.392 49 E HA 0.026 4.416 4.350 0.067 0.000 0.256 49 E C -0.237 176.361 176.600 -0.004 0.000 1.145 49 E CA -0.206 56.207 56.400 0.022 0.000 0.929 49 E CB 0.631 30.334 29.700 0.005 0.000 0.998 49 E HN 0.234 nan 8.360 nan 0.000 0.442 50 K N 1.232 121.624 120.400 -0.013 0.000 2.436 50 K HA 0.134 4.494 4.320 0.067 0.000 0.282 50 K C -0.189 176.381 176.600 -0.050 0.000 1.044 50 K CA 0.137 56.399 56.287 -0.043 0.000 1.028 50 K CB 0.005 32.472 32.500 -0.056 0.000 0.919 50 K HN 0.602 nan 8.250 nan 0.000 0.474 51 G N 2.770 111.530 108.800 -0.068 0.000 2.442 51 G HA2 0.099 4.099 3.960 0.067 0.000 0.249 51 G HA3 0.099 4.099 3.960 0.067 0.000 0.249 51 G C -0.159 174.714 174.900 -0.045 0.000 1.263 51 G CA -0.516 44.551 45.100 -0.055 0.000 0.846 51 G HN 0.713 nan 8.290 nan 0.000 0.555 52 T N -0.583 113.952 114.554 -0.032 0.000 2.909 52 T HA 0.703 5.094 4.350 0.067 0.000 0.286 52 T C 0.956 175.645 174.700 -0.018 0.000 1.002 52 T CA 0.463 62.549 62.100 -0.024 0.000 1.074 52 T CB 1.385 70.241 68.868 -0.020 0.000 0.984 52 T HN 2.281 nan 8.240 nan 0.000 0.495 53 G N 2.116 110.908 108.800 -0.013 0.000 2.584 53 G HA2 -0.258 3.742 3.960 0.067 0.000 0.229 53 G HA3 -0.258 3.742 3.960 0.067 0.000 0.229 53 G C 0.899 175.793 174.900 -0.010 0.000 1.320 53 G CA 0.747 45.842 45.100 -0.009 0.000 0.891 53 G HN 1.713 nan 8.290 nan 0.000 0.573 54 T N -0.558 113.992 114.554 -0.007 0.000 2.788 54 T HA 0.060 4.450 4.350 0.067 0.000 0.268 54 T C 1.242 175.934 174.700 -0.013 0.000 1.044 54 T CA 2.068 64.165 62.100 -0.005 0.000 1.139 54 T CB -0.636 68.233 68.868 0.000 0.000 0.867 54 T HN 1.190 nan 8.240 nan 0.000 0.454 55 E N 1.414 121.603 120.200 -0.018 0.000 2.428 55 E HA 0.144 4.534 4.350 0.067 0.000 0.257 55 E C 0.449 177.012 176.600 -0.061 0.000 1.197 55 E CA -0.237 56.144 56.400 -0.031 0.000 0.974 55 E CB 0.579 30.264 29.700 -0.024 0.000 0.976 55 E HN 0.478 nan 8.360 nan 0.000 0.463 56 E N -0.212 119.923 120.200 -0.108 0.000 2.332 56 E HA 0.133 4.523 4.350 0.067 0.000 0.202 56 E C -0.437 176.030 176.600 -0.223 0.000 0.877 56 E CA 0.001 56.285 56.400 -0.194 0.000 0.979 56 E CB 0.789 30.288 29.700 -0.335 0.000 0.969 56 E HN 0.429 nan 8.360 nan 0.000 0.495 57 c N 1.792 120.282 118.600 -0.183 0.000 2.264 57 c HA 0.664 5.274 4.570 0.067 0.000 0.324 57 c C 1.058 175.121 174.090 -0.045 0.000 1.267 57 c CA -1.002 55.254 56.329 -0.123 0.000 1.618 57 c CB 0.326 42.778 42.510 -0.097 0.000 2.278 57 c HN 0.454 nan 8.230 nan 0.000 0.499 58 G N 2.751 111.531 108.800 -0.033 0.000 2.975 58 G HA2 0.353 4.354 3.960 0.067 0.000 0.159 58 G HA3 0.353 4.354 3.960 0.067 0.000 0.159 58 G C 0.014 174.918 174.900 0.007 0.000 1.525 58 G CA -0.575 44.517 45.100 -0.014 0.000 1.075 58 G HN 0.728 nan 8.290 nan 0.000 0.574 59 R N -0.571 119.931 120.500 0.002 0.000 2.679 59 R HA 0.199 4.579 4.340 0.067 0.000 0.269 59 R C 0.142 176.456 176.300 0.024 0.000 1.076 59 R CA -0.562 55.545 56.100 0.012 0.000 1.160 59 R CB 0.554 30.850 30.300 -0.007 0.000 1.054 59 R HN 0.185 nan 8.270 nan 0.000 0.507 60 I N 2.316 122.914 120.570 0.047 0.000 2.683 60 I HA -0.116 4.094 4.170 0.067 0.000 0.286 60 I C 0.610 176.749 176.117 0.037 0.000 1.175 60 I CA 0.284 61.620 61.300 0.061 0.000 1.429 60 I CB -0.064 38.017 38.000 0.135 0.000 1.371 60 I HN 0.511 nan 8.210 nan 0.000 0.569 61 N N 6.468 125.171 118.700 0.005 0.000 2.401 61 N HA 0.053 4.833 4.740 0.067 0.000 0.255 61 N C 0.889 176.389 175.510 -0.017 0.000 1.110 61 N CA 0.022 53.069 53.050 -0.006 0.000 0.949 61 N CB 0.964 39.440 38.487 -0.018 0.000 1.110 61 N HN 0.487 nan 8.380 nan 0.000 0.490 62 E N 2.208 122.424 120.200 0.027 0.000 2.008 62 E HA -0.122 4.269 4.350 0.067 0.000 0.191 62 E C 0.311 176.892 176.600 -0.032 0.000 0.986 62 E CA 1.045 57.484 56.400 0.066 0.000 0.807 62 E CB 0.231 30.046 29.700 0.191 0.000 0.766 62 E HN 0.599 nan 8.360 nan 0.000 0.450 63 D N 0.129 120.528 120.400 -0.001 0.000 2.137 63 D HA -0.034 4.646 4.640 0.067 0.000 0.202 63 D C 1.874 178.122 176.300 -0.086 0.000 0.970 63 D CA 0.793 54.777 54.000 -0.027 0.000 0.837 63 D CB -0.013 40.797 40.800 0.016 0.000 0.981 63 D HN 0.008 nan 8.370 nan 0.000 0.475 64 R N 0.115 120.568 120.500 -0.078 0.000 2.280 64 R HA 0.151 4.531 4.340 0.067 0.000 0.195 64 R C 1.819 178.067 176.300 -0.086 0.000 0.935 64 R CA 0.351 56.395 56.100 -0.093 0.000 1.033 64 R CB 0.498 30.738 30.300 -0.100 0.000 0.964 64 R HN 0.080 nan 8.270 nan 0.000 0.489 65 G N 0.951 109.690 108.800 -0.101 0.000 2.726 65 G HA2 -0.052 3.948 3.960 0.067 0.000 0.221 65 G HA3 -0.052 3.948 3.960 0.067 0.000 0.221 65 G C 1.196 175.973 174.900 -0.204 0.000 1.327 65 G CA -0.240 44.794 45.100 -0.110 0.000 0.884 65 G HN -0.061 nan 8.290 nan 0.000 0.581 66 I N 1.197 121.608 120.570 -0.265 0.000 2.194 66 I HA -0.201 4.009 4.170 0.067 0.000 0.246 66 I C 2.723 178.646 176.117 -0.324 0.000 1.093 66 I CA 1.360 62.453 61.300 -0.346 0.000 1.355 66 I CB -1.115 36.458 38.000 -0.712 0.000 1.046 66 I HN 0.333 nan 8.210 nan 0.000 0.413 67 Q N 0.416 119.987 119.800 -0.381 0.000 1.967 67 Q HA -0.188 4.192 4.340 0.067 0.000 0.202 67 Q C 2.446 178.269 176.000 -0.296 0.000 0.985 67 Q CA 1.585 57.109 55.803 -0.464 0.000 0.839 67 Q CB -0.053 28.433 28.738 -0.420 0.000 0.906 67 Q HN 0.383 nan 8.270 nan 0.000 0.423 68 R N 0.377 120.702 120.500 -0.291 0.000 2.119 68 R HA -0.208 4.172 4.340 0.067 0.000 0.246 68 R C 2.418 178.458 176.300 -0.434 0.000 1.146 68 R CA 1.455 57.384 56.100 -0.285 0.000 0.962 68 R CB -0.615 29.589 30.300 -0.159 0.000 0.863 68 R HN 0.361 nan 8.270 nan 0.000 0.442 69 L N 1.074 121.876 121.223 -0.702 0.000 1.955 69 L HA -0.233 4.147 4.340 0.067 0.000 0.213 69 L C 2.171 178.776 176.870 -0.442 0.000 1.072 69 L CA 1.661 55.811 54.840 -1.150 0.000 0.755 69 L CB -0.312 41.329 42.059 -0.697 0.000 0.888 69 L HN 0.182 nan 8.230 nan 0.000 0.432 70 E N 0.340 120.475 120.200 -0.108 0.000 2.086 70 E HA -0.301 4.089 4.350 0.067 0.000 0.200 70 E C 2.126 178.980 176.600 0.423 0.000 1.012 70 E CA 1.529 58.067 56.400 0.231 0.000 0.812 70 E CB -0.541 29.355 29.700 0.327 0.000 0.743 70 E HN 0.677 nan 8.360 nan 0.000 0.453 71 A N 1.093 124.076 122.820 0.272 0.000 1.958 71 A HA -0.240 4.120 4.320 0.067 0.000 0.221 71 A C 2.227 179.950 177.584 0.232 0.000 1.178 71 A CA 2.142 54.258 52.037 0.131 0.000 0.642 71 A CB -0.581 18.124 19.000 -0.492 0.000 0.816 71 A HN 0.333 nan 8.150 nan 0.000 0.453 72 M N -1.473 118.194 119.600 0.113 0.000 2.156 72 M HA -0.053 4.467 4.480 0.067 0.000 0.264 72 M C 1.814 178.203 176.300 0.148 0.000 1.067 72 M CA 1.396 56.794 55.300 0.164 0.000 1.131 72 M CB -0.147 32.596 32.600 0.238 0.000 1.368 72 M HN 0.321 nan 8.290 nan 0.000 0.416 73 L N 0.262 121.576 121.223 0.152 0.000 2.012 73 L HA -0.206 4.174 4.340 0.067 0.000 0.210 73 L C 2.263 179.191 176.870 0.095 0.000 1.073 73 L CA 1.960 56.886 54.840 0.142 0.000 0.748 73 L CB -1.413 40.767 42.059 0.201 0.000 0.891 73 L HN 0.412 nan 8.230 nan 0.000 0.431 74 F N 0.494 120.437 119.950 -0.011 0.000 2.043 74 F HA -0.318 4.250 4.527 0.067 0.000 0.297 74 F C 2.365 178.111 175.800 -0.090 0.000 1.121 74 F CA 1.737 59.558 58.000 -0.298 0.000 1.199 74 F CB -0.848 38.065 39.000 -0.144 0.000 0.968 74 F HN 0.059 nan 8.300 nan 0.000 0.478 75 A N 1.148 123.857 122.820 -0.185 0.000 1.917 75 A HA -0.184 4.176 4.320 0.067 0.000 0.219 75 A C 2.318 179.794 177.584 -0.180 0.000 1.182 75 A CA 1.971 53.928 52.037 -0.134 0.000 0.633 75 A CB -1.144 17.967 19.000 0.184 0.000 0.819 75 A HN 0.488 nan 8.150 nan 0.000 0.448 76 I N 0.321 120.819 120.570 -0.120 0.000 2.090 76 I HA -0.225 3.985 4.170 0.067 0.000 0.236 76 I C 2.040 178.068 176.117 -0.148 0.000 1.064 76 I CA 1.924 63.151 61.300 -0.122 0.000 1.324 76 I CB -1.643 36.332 38.000 -0.041 0.000 1.044 76 I HN 0.297 nan 8.210 nan 0.000 0.399 77 D N 0.815 121.127 120.400 -0.146 0.000 2.191 77 D HA -0.230 4.450 4.640 0.067 0.000 0.190 77 D C 2.123 178.326 176.300 -0.162 0.000 1.007 77 D CA 1.391 55.303 54.000 -0.146 0.000 0.865 77 D CB -0.189 40.501 40.800 -0.184 0.000 0.929 77 D HN 0.335 nan 8.370 nan 0.000 0.447 78 E N 0.034 120.083 120.200 -0.252 0.000 2.077 78 E HA -0.090 4.300 4.350 0.067 0.000 0.193 78 E C 2.502 179.076 176.600 -0.044 0.000 0.989 78 E CA 0.333 56.659 56.400 -0.124 0.000 0.800 78 E CB -0.276 29.370 29.700 -0.090 0.000 0.746 78 E HN 0.434 nan 8.360 nan 0.000 0.452 79 I N 1.710 122.195 120.570 -0.142 0.000 2.614 79 I HA -0.218 3.993 4.170 0.067 0.000 0.258 79 I C 1.726 177.751 176.117 -0.154 0.000 1.189 79 I CA 0.608 61.778 61.300 -0.218 0.000 1.462 79 I CB -0.210 37.546 38.000 -0.406 0.000 1.092 79 I HN 0.027 nan 8.210 nan 0.000 0.442 80 N N 0.742 119.370 118.700 -0.119 0.000 2.368 80 N HA -0.108 4.673 4.740 0.067 0.000 0.176 80 N C 1.743 177.213 175.510 -0.068 0.000 1.021 80 N CA 0.812 53.808 53.050 -0.090 0.000 0.888 80 N CB -0.004 38.440 38.487 -0.073 0.000 0.995 80 N HN 0.321 nan 8.380 nan 0.000 0.437 81 K N 0.852 121.220 120.400 -0.052 0.000 2.366 81 K HA -0.040 4.321 4.320 0.067 0.000 0.198 81 K C 0.057 176.643 176.600 -0.023 0.000 1.044 81 K CA 0.164 56.434 56.287 -0.027 0.000 0.973 81 K CB 0.197 32.693 32.500 -0.006 0.000 0.767 81 K HN -0.006 nan 8.250 nan 0.000 0.475 82 D N 0.005 120.387 120.400 -0.030 0.000 2.341 82 D HA 0.027 4.707 4.640 0.067 0.000 0.245 82 D C 0.303 176.548 176.300 -0.091 0.000 1.106 82 D CA 0.136 54.120 54.000 -0.026 0.000 0.905 82 D CB 0.942 41.734 40.800 -0.013 0.000 1.202 82 D HN 0.016 nan 8.370 nan 0.000 0.426 83 N N 2.009 120.628 118.700 -0.134 0.000 2.414 83 N HA -0.056 4.724 4.740 0.067 0.000 0.177 83 N C 0.599 175.870 175.510 -0.397 0.000 1.062 83 N CA 0.341 53.209 53.050 -0.304 0.000 0.890 83 N CB 0.173 38.380 38.487 -0.467 0.000 1.070 83 N HN 0.494 nan 8.380 nan 0.000 0.454 84 Y N 0.459 120.725 120.300 -0.057 0.000 2.461 84 Y HA 0.300 4.890 4.550 0.067 0.000 0.277 84 Y C 0.069 175.850 175.900 -0.198 0.000 1.182 84 Y CA -0.266 57.801 58.100 -0.054 0.000 1.276 84 Y CB 0.486 38.946 38.460 -0.001 0.000 1.087 84 Y HN -0.075 nan 8.280 nan 0.000 0.519 85 L N 0.176 121.247 121.223 -0.253 0.000 2.491 85 L HA 0.473 4.853 4.340 0.067 0.000 0.267 85 L C -0.995 175.565 176.870 -0.518 0.000 0.971 85 L CA -1.261 53.183 54.840 -0.659 0.000 0.857 85 L CB 1.044 42.822 42.059 -0.467 0.000 1.226 85 L HN 0.030 nan 8.230 nan 0.000 0.408 86 L N 7.623 128.505 121.223 -0.568 0.000 3.509 86 L HA -0.159 4.221 4.340 0.067 0.000 0.608 86 L C -1.744 175.046 176.870 -0.133 0.000 1.032 86 L CA 0.931 55.671 54.840 -0.166 0.000 1.125 86 L CB -0.477 41.490 42.059 -0.153 0.000 1.218 86 L HN 0.706 nan 8.230 nan 0.000 0.727 87 P HA 0.100 nan 4.420 nan 0.000 0.212 87 P C 1.173 178.444 177.300 -0.049 0.000 1.131 87 P CA 1.277 64.330 63.100 -0.077 0.000 0.901 87 P CB 0.363 32.016 31.700 -0.079 0.000 0.788 88 G N 0.101 108.886 108.800 -0.024 0.000 3.124 88 G HA2 0.208 4.209 3.960 0.067 0.000 0.212 88 G HA3 0.208 4.209 3.960 0.067 0.000 0.212 88 G C 0.158 175.049 174.900 -0.014 0.000 1.181 88 G CA 0.150 45.240 45.100 -0.017 0.000 0.803 88 G HN 0.182 nan 8.290 nan 0.000 0.529 89 V N 0.857 120.759 119.914 -0.020 0.000 2.380 89 V HA 0.240 4.400 4.120 0.067 0.000 0.268 89 V C 0.157 176.229 176.094 -0.036 0.000 1.008 89 V CA -1.367 60.921 62.300 -0.020 0.000 0.823 89 V CB 1.093 32.912 31.823 -0.008 0.000 1.053 89 V HN 0.280 nan 8.190 nan 0.000 0.446 90 K N 4.225 124.605 120.400 -0.033 0.000 2.448 90 K HA 0.303 4.663 4.320 0.067 0.000 0.278 90 K C -0.598 175.979 176.600 -0.037 0.000 1.009 90 K CA -0.230 56.033 56.287 -0.040 0.000 0.995 90 K CB 0.561 33.044 32.500 -0.030 0.000 0.917 90 K HN 0.556 nan 8.250 nan 0.000 0.481 91 L N 4.402 125.595 121.223 -0.049 0.000 2.257 91 L HA 0.300 4.680 4.340 0.067 0.000 0.290 91 L C 0.765 177.625 176.870 -0.018 0.000 1.044 91 L CA -0.625 54.190 54.840 -0.042 0.000 0.810 91 L CB 1.276 43.291 42.059 -0.072 0.000 1.193 91 L HN 0.832 nan 8.230 nan 0.000 0.425 92 G N 2.520 111.322 108.800 0.003 0.000 2.477 92 G HA2 0.574 4.574 3.960 0.067 0.000 0.304 92 G HA3 0.574 4.574 3.960 0.067 0.000 0.304 92 G C -0.680 174.255 174.900 0.058 0.000 1.175 92 G CA -0.354 44.761 45.100 0.025 0.000 0.907 92 G HN 0.461 nan 8.290 nan 0.000 0.509 93 V N -1.414 118.554 119.914 0.090 0.000 3.007 93 V HA 0.765 4.925 4.120 0.067 0.000 0.311 93 V C -1.134 175.102 176.094 0.238 0.000 1.120 93 V CA -1.067 61.326 62.300 0.155 0.000 0.980 93 V CB 1.835 33.751 31.823 0.156 0.000 1.033 93 V HN 1.004 nan 8.190 nan 0.000 0.429 94 H N 4.231 123.418 119.070 0.195 0.000 3.036 94 H HA 0.627 5.223 4.556 0.067 0.000 0.295 94 H C -1.244 174.296 175.328 0.352 0.000 1.124 94 H CA -0.871 55.322 56.048 0.242 0.000 1.507 94 H CB 1.197 31.114 29.762 0.259 0.000 1.591 94 H HN 0.775 nan 8.280 nan 0.000 0.510 95 I N 6.365 127.256 120.570 0.536 0.000 2.392 95 I HA 0.287 4.497 4.170 0.067 0.000 0.295 95 I C -0.571 175.848 176.117 0.504 0.000 0.985 95 I CA -0.824 60.773 61.300 0.495 0.000 1.221 95 I CB 1.854 40.123 38.000 0.448 0.000 1.366 95 I HN 0.415 nan 8.210 nan 0.000 0.467 96 L N 4.134 125.600 121.223 0.405 0.000 2.381 96 L HA 0.453 4.833 4.340 0.067 0.000 0.268 96 L C -0.511 176.482 176.870 0.205 0.000 0.997 96 L CA -0.861 54.165 54.840 0.310 0.000 0.818 96 L CB 2.234 44.344 42.059 0.083 0.000 1.310 96 L HN 0.489 nan 8.230 nan 0.000 0.416 97 D N 0.555 121.049 120.400 0.157 0.000 2.345 97 D HA 0.122 4.803 4.640 0.067 0.000 0.247 97 D C 0.785 177.195 176.300 0.185 0.000 1.108 97 D CA -0.051 53.952 54.000 0.005 0.000 0.894 97 D CB 1.785 42.544 40.800 -0.067 0.000 1.203 97 D HN 0.684 nan 8.370 nan 0.000 0.430 98 T N -0.906 113.757 114.554 0.182 0.000 3.054 98 T HA 0.055 4.445 4.350 0.067 0.000 0.255 98 T C 1.177 176.124 174.700 0.412 0.000 1.035 98 T CA -0.161 62.101 62.100 0.271 0.000 0.941 98 T CB -1.012 67.954 68.868 0.163 0.000 1.026 98 T HN 0.541 nan 8.240 nan 0.000 0.533 99 c N 2.046 120.811 118.600 0.274 0.000 3.860 99 c HA -0.212 4.398 4.570 0.067 0.000 0.292 99 c C 1.655 175.806 174.090 0.102 0.000 1.445 99 c CA 0.421 56.805 56.329 0.092 0.000 2.040 99 c CB -3.256 39.133 42.510 -0.203 0.000 1.314 99 c HN 0.858 nan 8.230 nan 0.000 0.678 100 S N -1.931 113.880 115.700 0.186 0.000 3.002 100 S HA -0.305 4.205 4.470 0.067 0.000 0.289 100 S C 0.498 175.163 174.600 0.109 0.000 1.309 100 S CA 2.001 60.347 58.200 0.242 0.000 1.195 100 S CB -0.639 62.674 63.200 0.190 0.000 1.433 100 S HN 0.959 nan 8.310 nan 0.000 0.711 101 R N 1.045 121.619 120.500 0.124 0.000 2.460 101 R HA 0.302 4.682 4.340 0.067 0.000 0.303 101 R C 1.079 177.461 176.300 0.138 0.000 0.968 101 R CA -0.119 56.035 56.100 0.090 0.000 0.889 101 R CB 0.811 31.156 30.300 0.075 0.000 1.123 101 R HN 0.183 nan 8.270 nan 0.000 0.455 102 D N 2.340 122.789 120.400 0.081 0.000 2.077 102 D HA -0.225 4.456 4.640 0.067 0.000 0.193 102 D C 1.423 177.773 176.300 0.085 0.000 0.989 102 D CA 2.406 56.450 54.000 0.073 0.000 0.831 102 D CB -1.081 39.742 40.800 0.039 0.000 0.979 102 D HN 0.700 nan 8.370 nan 0.000 0.449 103 T N -2.654 111.950 114.554 0.082 0.000 2.802 103 T HA -0.309 4.081 4.350 0.067 0.000 0.269 103 T C 1.975 176.749 174.700 0.124 0.000 1.062 103 T CA 1.450 63.601 62.100 0.085 0.000 1.133 103 T CB -0.941 67.974 68.868 0.079 0.000 0.852 103 T HN 0.278 nan 8.240 nan 0.000 0.485 104 Y N 2.100 122.414 120.300 0.023 0.000 2.201 104 Y HA 0.392 4.982 4.550 0.067 0.000 0.292 104 Y C 2.794 178.712 175.900 0.031 0.000 1.119 104 Y CA 0.453 58.570 58.100 0.028 0.000 1.127 104 Y CB -0.953 37.527 38.460 0.034 0.000 1.019 104 Y HN 0.250 nan 8.280 nan 0.000 0.514 105 A N 0.700 123.533 122.820 0.021 0.000 1.908 105 A HA -0.205 4.155 4.320 0.067 0.000 0.218 105 A C 2.379 179.917 177.584 -0.077 0.000 1.181 105 A CA 1.781 53.783 52.037 -0.058 0.000 0.627 105 A CB -1.311 17.719 19.000 0.049 0.000 0.818 105 A HN 0.620 nan 8.150 nan 0.000 0.445 106 L N -0.440 120.769 121.223 -0.025 0.000 1.971 106 L HA -0.278 4.102 4.340 0.067 0.000 0.215 106 L C 2.683 179.515 176.870 -0.064 0.000 1.072 106 L CA 2.281 57.111 54.840 -0.016 0.000 0.758 106 L CB -0.455 41.611 42.059 0.012 0.000 0.889 106 L HN 0.532 nan 8.230 nan 0.000 0.433 107 E N -0.896 119.248 120.200 -0.094 0.000 2.070 107 E HA -0.285 4.105 4.350 0.067 0.000 0.197 107 E C 2.198 178.675 176.600 -0.205 0.000 1.004 107 E CA 1.380 57.705 56.400 -0.124 0.000 0.805 107 E CB -0.130 29.506 29.700 -0.107 0.000 0.744 107 E HN 0.554 nan 8.360 nan 0.000 0.451 108 Q N 0.429 120.040 119.800 -0.315 0.000 2.030 108 Q HA -0.145 4.235 4.340 0.067 0.000 0.204 108 Q C 2.414 178.198 176.000 -0.361 0.000 0.986 108 Q CA 1.342 56.932 55.803 -0.354 0.000 0.843 108 Q CB -0.550 27.958 28.738 -0.384 0.000 0.904 108 Q HN 0.157 nan 8.270 nan 0.000 0.420 109 S N 1.358 116.945 115.700 -0.189 0.000 2.423 109 S HA -0.154 4.356 4.470 0.067 0.000 0.238 109 S C 1.836 176.360 174.600 -0.127 0.000 1.028 109 S CA 0.693 58.888 58.200 -0.010 0.000 1.000 109 S CB -0.256 63.030 63.200 0.144 0.000 0.797 109 S HN 0.173 nan 8.310 nan 0.000 0.487 110 L N 1.758 122.873 121.223 -0.180 0.000 2.187 110 L HA -0.077 4.303 4.340 0.067 0.000 0.213 110 L C 2.224 178.936 176.870 -0.263 0.000 1.100 110 L CA 1.521 56.248 54.840 -0.187 0.000 0.765 110 L CB -0.822 41.153 42.059 -0.141 0.000 0.904 110 L HN 0.181 nan 8.230 nan 0.000 0.437 111 E N -0.843 119.117 120.200 -0.401 0.000 2.085 111 E HA -0.237 4.153 4.350 0.067 0.000 0.194 111 E C 2.018 178.361 176.600 -0.428 0.000 0.994 111 E CA 1.740 57.857 56.400 -0.471 0.000 0.801 111 E CB -0.269 28.990 29.700 -0.734 0.000 0.743 111 E HN 0.560 nan 8.360 nan 0.000 0.453 112 F N -0.468 119.369 119.950 -0.188 0.000 2.163 112 F HA -0.103 4.464 4.527 0.067 0.000 0.297 112 F C 2.375 178.048 175.800 -0.212 0.000 1.094 112 F CA 0.805 58.705 58.000 -0.165 0.000 1.290 112 F CB -0.706 38.204 39.000 -0.151 0.000 1.017 112 F HN 0.017 nan 8.300 nan 0.000 0.483 113 V N -0.583 119.223 119.914 -0.180 0.000 2.515 113 V HA -0.164 3.996 4.120 0.067 0.000 0.250 113 V C 2.254 178.079 176.094 -0.448 0.000 1.058 113 V CA 1.725 63.681 62.300 -0.573 0.000 1.064 113 V CB -0.909 30.064 31.823 -1.417 0.000 0.675 113 V HN 0.364 nan 8.190 nan 0.000 0.461 114 R N 1.036 121.359 120.500 -0.295 0.000 2.189 114 R HA 0.094 4.474 4.340 0.067 0.000 0.223 114 R C 1.972 178.223 176.300 -0.081 0.000 1.092 114 R CA 1.206 57.206 56.100 -0.166 0.000 0.989 114 R CB -0.371 29.849 30.300 -0.132 0.000 0.876 114 R HN 0.607 nan 8.270 nan 0.000 0.457 115 A N -0.398 122.389 122.820 -0.056 0.000 2.252 115 A HA 0.061 4.421 4.320 0.067 0.000 0.207 115 A C 1.542 179.142 177.584 0.027 0.000 1.194 115 A CA 0.468 52.516 52.037 0.018 0.000 0.809 115 A CB 0.076 19.130 19.000 0.091 0.000 0.814 115 A HN 0.254 nan 8.150 nan 0.000 0.482 116 S N -0.533 115.170 115.700 0.005 0.000 2.503 116 S HA 0.222 4.732 4.470 0.067 0.000 0.217 116 S C 0.620 175.244 174.600 0.040 0.000 0.999 116 S CA -0.139 58.081 58.200 0.035 0.000 0.914 116 S CB -0.241 62.995 63.200 0.059 0.000 0.782 116 S HN 0.402 nan 8.310 nan 0.000 0.520 139 P HA 0.408 nan 4.420 nan 0.000 0.280 139 P C -0.629 176.688 177.300 0.027 0.000 1.244 139 P CA 0.067 63.176 63.100 0.015 0.000 0.784 139 P CB 1.630 33.338 31.700 0.013 0.000 0.913 140 L N 3.441 124.704 121.223 0.066 0.000 2.265 140 L HA 0.227 4.607 4.340 0.067 0.000 0.289 140 L C 0.519 177.450 176.870 0.102 0.000 1.033 140 L CA -1.314 53.576 54.840 0.084 0.000 0.814 140 L CB 1.451 43.581 42.059 0.119 0.000 1.203 140 L HN 0.340 nan 8.230 nan 0.000 0.423 141 L N 6.147 127.411 121.223 0.067 0.000 2.704 141 L HA 0.097 4.477 4.340 0.067 0.000 0.279 141 L C 0.046 176.958 176.870 0.069 0.000 1.147 141 L CA 0.481 55.357 54.840 0.060 0.000 0.994 141 L CB -0.344 41.738 42.059 0.039 0.000 1.332 141 L HN 0.285 nan 8.230 nan 0.000 0.471 142 I N 4.843 125.465 120.570 0.085 0.000 2.496 142 I HA 0.096 4.306 4.170 0.067 0.000 0.285 142 I C 1.288 177.418 176.117 0.021 0.000 1.080 142 I CA 0.367 61.708 61.300 0.069 0.000 1.404 142 I CB 0.570 38.619 38.000 0.082 0.000 1.403 142 I HN 0.754 nan 8.210 nan 0.000 0.539 143 A N 5.092 127.909 122.820 -0.004 0.000 1.973 143 A HA 0.543 4.903 4.320 0.067 0.000 0.210 143 A C 0.954 178.508 177.584 -0.050 0.000 1.200 143 A CA 0.778 52.804 52.037 -0.019 0.000 0.707 143 A CB 0.110 19.095 19.000 -0.026 0.000 0.862 143 A HN 0.817 nan 8.150 nan 0.000 0.461 144 G N -1.666 107.081 108.800 -0.088 0.000 2.703 144 G HA2 0.485 4.486 3.960 0.067 0.000 0.294 144 G HA3 0.485 4.486 3.960 0.067 0.000 0.294 144 G C -1.743 173.042 174.900 -0.192 0.000 1.451 144 G CA -0.302 44.721 45.100 -0.129 0.000 0.869 144 G HN 0.330 nan 8.290 nan 0.000 0.516 145 V N 2.358 122.127 119.914 -0.241 0.000 2.398 145 V HA 0.411 4.571 4.120 0.067 0.000 0.286 145 V C -0.265 175.694 176.094 -0.224 0.000 1.026 145 V CA -0.865 61.224 62.300 -0.353 0.000 0.868 145 V CB 1.532 33.045 31.823 -0.516 0.000 0.982 145 V HN 0.589 nan 8.190 nan 0.000 0.443 146 I N 5.004 125.477 120.570 -0.162 0.000 2.291 146 I HA 0.735 4.945 4.170 0.067 0.000 0.290 146 I C 0.669 176.701 176.117 -0.142 0.000 1.050 146 I CA 0.516 61.776 61.300 -0.067 0.000 1.245 146 I CB 0.437 38.478 38.000 0.069 0.000 1.405 146 I HN 0.834 nan 8.210 nan 0.000 0.478 147 G N 3.256 111.909 108.800 -0.245 0.000 2.328 147 G HA2 0.536 4.536 3.960 0.067 0.000 0.295 147 G HA3 0.536 4.536 3.960 0.067 0.000 0.295 147 G C -0.585 174.046 174.900 -0.448 0.000 1.413 147 G CA -0.019 44.841 45.100 -0.400 0.000 0.817 147 G HN 0.820 nan 8.290 nan 0.000 0.546 148 G N -0.965 107.547 108.800 -0.481 0.000 2.798 148 G HA2 0.310 4.310 3.960 0.067 0.000 0.658 148 G HA3 0.310 4.310 3.960 0.067 0.000 0.658 148 G C 0.463 175.052 174.900 -0.519 0.000 1.148 148 G CA 0.701 45.601 45.100 -0.334 0.000 1.200 148 G HN 1.500 nan 8.290 nan 0.000 0.519 149 S N 0.538 116.007 115.700 -0.385 0.000 2.315 149 S HA 0.213 4.723 4.470 0.067 0.000 0.211 149 S C 1.158 175.541 174.600 -0.363 0.000 1.029 149 S CA 0.651 58.627 58.200 -0.374 0.000 0.956 149 S CB -0.126 62.894 63.200 -0.299 0.000 0.918 149 S HN 0.535 nan 8.310 nan 0.000 0.470 150 Y N 2.096 122.310 120.300 -0.145 0.000 2.425 150 Y HA 0.095 4.686 4.550 0.068 0.000 0.331 150 Y C 1.892 177.697 175.900 -0.160 0.000 1.157 150 Y CA -0.269 57.725 58.100 -0.175 0.000 1.372 150 Y CB 0.597 38.992 38.460 -0.109 0.000 1.253 150 Y HN 0.190 nan 8.280 nan 0.000 0.536 151 S N 1.088 116.784 115.700 -0.008 0.000 2.374 151 S HA -0.263 4.247 4.470 0.067 0.000 0.227 151 S C 2.102 176.687 174.600 -0.025 0.000 1.037 151 S CA 1.703 59.884 58.200 -0.031 0.000 1.024 151 S CB -0.374 62.863 63.200 0.062 0.000 0.861 151 S HN 0.815 nan 8.310 nan 0.000 0.456 152 S N 0.925 116.654 115.700 0.048 0.000 2.393 152 S HA -0.176 4.335 4.470 0.067 0.000 0.234 152 S C 1.980 176.582 174.600 0.003 0.000 1.064 152 S CA 1.605 59.821 58.200 0.026 0.000 1.088 152 S CB -0.756 62.461 63.200 0.027 0.000 0.939 152 S HN 0.478 nan 8.310 nan 0.000 0.448 153 V N 0.539 120.470 119.914 0.030 0.000 2.878 153 V HA 0.031 4.191 4.120 0.067 0.000 0.250 153 V C 2.038 178.113 176.094 -0.032 0.000 1.075 153 V CA 1.657 63.968 62.300 0.018 0.000 1.096 153 V CB -0.385 31.478 31.823 0.067 0.000 0.724 153 V HN 0.424 nan 8.190 nan 0.000 0.467 154 S N 0.442 116.098 115.700 -0.073 0.000 2.368 154 S HA -0.109 4.401 4.470 0.067 0.000 0.225 154 S C 1.692 176.173 174.600 -0.198 0.000 1.030 154 S CA 2.164 60.304 58.200 -0.099 0.000 0.999 154 S CB -0.373 62.761 63.200 -0.110 0.000 0.844 154 S HN 0.664 nan 8.310 nan 0.000 0.459 155 I N 1.230 121.627 120.570 -0.290 0.000 2.090 155 I HA -0.195 4.015 4.170 0.067 0.000 0.236 155 I C 2.704 178.736 176.117 -0.142 0.000 1.064 155 I CA 1.067 62.139 61.300 -0.380 0.000 1.324 155 I CB -0.565 37.239 38.000 -0.326 0.000 1.044 155 I HN 0.198 nan 8.210 nan 0.000 0.399 156 Q N 0.482 120.244 119.800 -0.063 0.000 2.290 156 Q HA -0.197 4.183 4.340 0.067 0.000 0.211 156 Q C 2.316 178.326 176.000 0.016 0.000 0.991 156 Q CA 1.532 57.335 55.803 -0.001 0.000 0.893 156 Q CB -0.454 28.290 28.738 0.010 0.000 0.913 156 Q HN 0.460 nan 8.270 nan 0.000 0.428 157 V N -0.041 119.875 119.914 0.003 0.000 2.446 157 V HA -0.106 4.054 4.120 0.067 0.000 0.244 157 V C 2.298 178.424 176.094 0.054 0.000 1.039 157 V CA 1.247 63.567 62.300 0.032 0.000 1.045 157 V CB -0.872 30.968 31.823 0.028 0.000 0.681 157 V HN 0.295 nan 8.190 nan 0.000 0.459 158 A N 0.860 123.703 122.820 0.038 0.000 1.917 158 A HA -0.281 4.079 4.320 0.067 0.000 0.219 158 A C 1.944 179.611 177.584 0.138 0.000 1.182 158 A CA 2.232 54.330 52.037 0.102 0.000 0.633 158 A CB -0.810 18.201 19.000 0.017 0.000 0.819 158 A HN 0.594 nan 8.150 nan 0.000 0.448 159 N N -0.720 118.057 118.700 0.129 0.000 2.417 159 N HA -0.137 4.643 4.740 0.067 0.000 0.187 159 N C 1.365 176.940 175.510 0.109 0.000 1.027 159 N CA 1.510 54.641 53.050 0.135 0.000 0.891 159 N CB -0.354 38.203 38.487 0.117 0.000 0.956 159 N HN 0.574 nan 8.380 nan 0.000 0.442 160 L N -0.678 120.614 121.223 0.115 0.000 2.388 160 L HA 0.163 4.543 4.340 0.067 0.000 0.209 160 L C 1.538 178.541 176.870 0.222 0.000 1.061 160 L CA 0.522 55.459 54.840 0.162 0.000 0.834 160 L CB -0.156 41.978 42.059 0.125 0.000 1.029 160 L HN -0.136 nan 8.230 nan 0.000 0.473 161 L N 0.831 122.134 121.223 0.133 0.000 2.131 161 L HA -0.112 4.269 4.340 0.067 0.000 0.210 161 L C 2.784 179.644 176.870 -0.016 0.000 1.092 161 L CA 1.983 56.878 54.840 0.091 0.000 0.759 161 L CB -1.407 40.673 42.059 0.035 0.000 0.903 161 L HN 0.470 nan 8.230 nan 0.000 0.435 162 R N -0.872 119.601 120.500 -0.045 0.000 2.096 162 R HA -0.156 4.224 4.340 0.067 0.000 0.235 162 R C 1.989 178.130 176.300 -0.265 0.000 1.127 162 R CA 1.118 57.080 56.100 -0.231 0.000 0.968 162 R CB -0.916 29.375 30.300 -0.015 0.000 0.861 162 R HN 0.145 nan 8.270 nan 0.000 0.440 163 L N 0.374 121.521 121.223 -0.127 0.000 2.447 163 L HA -0.039 4.341 4.340 0.067 0.000 0.225 163 L C 0.703 177.180 176.870 -0.655 0.000 1.148 163 L CA 1.528 56.168 54.840 -0.334 0.000 0.808 163 L CB -0.241 41.639 42.059 -0.298 0.000 0.928 163 L HN 0.187 nan 8.230 nan 0.000 0.448 164 F N -1.787 118.049 119.950 -0.190 0.000 2.815 164 F HA 0.247 4.814 4.527 0.067 0.000 0.323 164 F C 0.523 176.171 175.800 -0.255 0.000 1.151 164 F CA -0.924 56.977 58.000 -0.164 0.000 1.191 164 F CB -0.487 38.460 39.000 -0.089 0.000 1.069 164 F HN -0.092 nan 8.300 nan 0.000 0.514 165 Q N 1.285 120.842 119.800 -0.406 0.000 2.437 165 Q HA -0.198 4.183 4.340 0.067 0.000 0.354 165 Q C -0.678 175.137 176.000 -0.309 0.000 1.402 165 Q CA 0.639 55.991 55.803 -0.752 0.000 1.020 165 Q CB -1.500 27.051 28.738 -0.313 0.000 1.220 165 Q HN 0.512 nan 8.270 nan 0.000 0.368 166 I N 1.849 122.273 120.570 -0.242 0.000 2.410 166 I HA 0.330 4.540 4.170 0.067 0.000 0.286 166 I C -1.954 174.217 176.117 0.091 0.000 1.009 166 I CA -2.522 58.770 61.300 -0.014 0.000 1.111 166 I CB 1.621 39.602 38.000 -0.030 0.000 1.262 166 I HN -0.007 nan 8.210 nan 0.000 0.443 167 P HA 0.023 nan 4.420 nan 0.000 0.271 167 P C -1.165 176.140 177.300 0.008 0.000 1.226 167 P CA -0.040 63.152 63.100 0.154 0.000 0.765 167 P CB 0.997 32.784 31.700 0.144 0.000 0.835 168 Q N 3.008 122.809 119.800 0.002 0.000 2.306 168 Q HA 0.626 5.006 4.340 0.067 0.000 0.265 168 Q C -1.200 174.633 176.000 -0.279 0.000 1.022 168 Q CA -0.896 54.837 55.803 -0.117 0.000 0.853 168 Q CB 1.179 29.902 28.738 -0.026 0.000 1.327 168 Q HN 0.397 nan 8.270 nan 0.000 0.449 169 I N 1.746 122.131 120.570 -0.307 0.000 2.534 169 I HA 0.230 4.441 4.170 0.067 0.000 0.286 169 I C -0.699 175.219 176.117 -0.332 0.000 1.094 169 I CA -0.449 60.655 61.300 -0.327 0.000 1.055 169 I CB 2.210 40.217 38.000 0.012 0.000 1.225 169 I HN 0.414 nan 8.210 nan 0.000 0.435 170 S N 3.998 119.423 115.700 -0.457 0.000 2.541 170 S HA 0.427 4.937 4.470 0.067 0.000 0.283 170 S C 0.196 174.688 174.600 -0.181 0.000 1.196 170 S CA -0.398 57.599 58.200 -0.338 0.000 1.062 170 S CB 0.599 63.764 63.200 -0.058 0.000 1.009 170 S HN 0.542 nan 8.310 nan 0.000 0.502 171 Y N 2.393 122.686 120.300 -0.013 0.000 2.485 171 Y HA 0.716 5.306 4.550 0.067 0.000 0.260 171 Y C 0.873 176.737 175.900 -0.061 0.000 1.173 171 Y CA -0.073 58.056 58.100 0.048 0.000 1.252 171 Y CB -0.400 38.103 38.460 0.071 0.000 1.123 171 Y HN 0.619 nan 8.280 nan 0.000 0.524 172 A N -1.170 121.543 122.820 -0.177 0.000 2.011 172 A HA 0.197 4.558 4.320 0.067 0.000 0.170 172 A C 0.597 178.067 177.584 -0.190 0.000 1.938 172 A CA -0.072 51.864 52.037 -0.169 0.000 1.498 172 A CB -0.642 18.332 19.000 -0.045 0.000 1.619 172 A HN 0.075 nan 8.150 nan 0.000 0.343 173 S N 2.053 117.643 115.700 -0.184 0.000 2.544 173 S HA 0.302 4.812 4.470 0.067 0.000 0.290 173 S C 1.232 175.819 174.600 -0.021 0.000 1.276 173 S CA 0.944 59.079 58.200 -0.107 0.000 1.075 173 S CB 0.649 63.803 63.200 -0.078 0.000 0.849 173 S HN 0.703 nan 8.310 nan 0.000 0.494 174 T N -1.074 113.497 114.554 0.028 0.000 3.040 174 T HA 0.180 4.570 4.350 0.067 0.000 0.266 174 T C 0.722 175.516 174.700 0.157 0.000 1.005 174 T CA -0.210 61.959 62.100 0.115 0.000 0.906 174 T CB 0.131 69.110 68.868 0.186 0.000 1.082 174 T HN 0.496 nan 8.240 nan 0.000 0.531 175 S N 1.390 117.179 115.700 0.148 0.000 2.593 175 S HA 0.323 4.833 4.470 0.067 0.000 0.300 175 S C 1.763 176.379 174.600 0.026 0.000 1.267 175 S CA 0.146 58.405 58.200 0.098 0.000 1.065 175 S CB 0.257 63.483 63.200 0.042 0.000 0.807 175 S HN 0.568 nan 8.310 nan 0.000 0.499 176 A N 5.138 127.977 122.820 0.032 0.000 2.070 176 A HA -0.085 4.275 4.320 0.067 0.000 0.220 176 A C 2.108 179.682 177.584 -0.017 0.000 1.159 176 A CA 1.744 53.783 52.037 0.003 0.000 0.656 176 A CB -0.552 18.455 19.000 0.012 0.000 0.800 176 A HN 0.964 nan 8.150 nan 0.000 0.453 177 K N -0.260 120.140 120.400 0.000 0.000 2.113 177 K HA -0.115 4.246 4.320 0.067 0.000 0.208 177 K C 1.653 178.353 176.600 0.167 0.000 1.047 177 K CA 1.504 57.830 56.287 0.065 0.000 0.928 177 K CB -0.323 32.215 32.500 0.064 0.000 0.716 177 K HN 0.529 nan 8.250 nan 0.000 0.446 178 L N 0.271 121.472 121.223 -0.037 0.000 2.275 178 L HA -0.134 4.246 4.340 0.067 0.000 0.215 178 L C 2.173 179.115 176.870 0.119 0.000 1.119 178 L CA 0.704 55.456 54.840 -0.147 0.000 0.790 178 L CB -0.195 41.500 42.059 -0.607 0.000 0.919 178 L HN 0.139 nan 8.230 nan 0.000 0.443 179 S N -0.775 114.970 115.700 0.076 0.000 2.419 179 S HA -0.168 4.342 4.470 0.067 0.000 0.233 179 S C 0.819 175.536 174.600 0.196 0.000 1.016 179 S CA 0.690 58.946 58.200 0.093 0.000 0.974 179 S CB -0.457 62.649 63.200 -0.157 0.000 0.786 179 S HN 0.439 nan 8.310 nan 0.000 0.492 180 D N 2.142 122.636 120.400 0.157 0.000 2.422 180 D HA -0.012 4.668 4.640 0.067 0.000 0.263 180 D C 0.679 177.046 176.300 0.111 0.000 1.334 180 D CA 0.155 54.222 54.000 0.112 0.000 1.105 180 D CB 0.134 40.934 40.800 -0.000 0.000 1.107 180 D HN -0.125 nan 8.370 nan 0.000 0.522 181 K N 1.626 122.137 120.400 0.184 0.000 2.665 181 K HA -0.033 4.327 4.320 0.067 0.000 0.196 181 K C 1.201 177.830 176.600 0.048 0.000 1.021 181 K CA 0.255 56.631 56.287 0.149 0.000 1.066 181 K CB -0.228 32.372 32.500 0.167 0.000 0.849 181 K HN 0.465 nan 8.250 nan 0.000 0.500 182 S N -1.619 114.068 115.700 -0.022 0.000 2.512 182 S HA 0.183 4.693 4.470 0.067 0.000 0.216 182 S C 1.643 176.161 174.600 -0.137 0.000 1.006 182 S CA -0.370 57.796 58.200 -0.056 0.000 0.915 182 S CB 0.470 63.642 63.200 -0.046 0.000 0.824 182 S HN 0.190 nan 8.310 nan 0.000 0.497 183 R N -0.733 119.591 120.500 -0.293 0.000 2.369 183 R HA 0.343 4.723 4.340 0.067 0.000 0.210 183 R C -0.409 175.546 176.300 -0.574 0.000 0.881 183 R CA 0.242 56.028 56.100 -0.524 0.000 1.031 183 R CB 0.499 30.280 30.300 -0.865 0.000 1.184 183 R HN 0.483 nan 8.270 nan 0.000 0.581 184 Y N 1.087 121.404 120.300 0.028 0.000 2.557 184 Y HA 0.104 4.693 4.550 0.066 0.000 0.352 184 Y C 0.271 176.220 175.900 0.081 0.000 0.918 184 Y CA -0.961 57.167 58.100 0.046 0.000 1.232 184 Y CB 0.503 38.954 38.460 -0.014 0.000 1.235 184 Y HN 0.070 nan 8.280 nan 0.000 0.596 185 D N -0.851 119.624 120.400 0.126 0.000 2.384 185 D HA -0.231 4.449 4.640 0.067 0.000 0.222 185 D C 0.415 176.467 176.300 -0.415 0.000 0.976 185 D CA 1.213 55.213 54.000 -0.001 0.000 0.915 185 D CB -0.172 40.644 40.800 0.026 0.000 0.896 185 D HN 0.429 nan 8.370 nan 0.000 0.523 186 Y N -1.126 118.955 120.300 -0.364 0.000 2.682 186 Y HA 0.306 4.896 4.550 0.067 0.000 0.251 186 Y C -0.462 175.241 175.900 -0.329 0.000 1.172 186 Y CA -1.045 56.603 58.100 -0.754 0.000 1.186 186 Y CB 0.185 38.426 38.460 -0.366 0.000 1.216 186 Y HN -0.137 nan 8.280 nan 0.000 0.540 187 F N 0.841 120.748 119.950 -0.072 0.000 2.492 187 F HA 0.834 5.401 4.527 0.068 0.000 0.327 187 F C -0.334 175.580 175.800 0.191 0.000 1.079 187 F CA -0.858 57.198 58.000 0.093 0.000 0.967 187 F CB 1.000 40.041 39.000 0.068 0.000 1.169 187 F HN -0.129 nan 8.300 nan 0.000 0.472 188 A N 5.409 127.856 122.820 -0.620 0.000 2.609 188 A HA 0.861 5.221 4.320 0.067 0.000 0.291 188 A C -1.482 175.688 177.584 -0.690 0.000 1.096 188 A CA -0.910 50.885 52.037 -0.403 0.000 0.684 188 A CB 2.009 20.646 19.000 -0.604 0.000 1.282 188 A HN 0.911 nan 8.150 nan 0.000 0.412 189 R N -0.910 119.550 120.500 -0.068 0.000 2.781 189 R HA 0.660 5.040 4.340 0.067 0.000 0.269 189 R C -0.689 175.799 176.300 0.314 0.000 1.025 189 R CA 0.048 56.180 56.100 0.053 0.000 0.914 189 R CB 0.886 31.299 30.300 0.189 0.000 1.236 189 R HN 0.971 nan 8.270 nan 0.000 0.465 190 T N -2.122 112.585 114.554 0.255 0.000 3.215 190 T HA 0.312 4.702 4.350 0.067 0.000 0.271 190 T C 0.469 175.342 174.700 0.288 0.000 1.012 190 T CA 0.056 62.310 62.100 0.257 0.000 0.899 190 T CB -0.641 68.401 68.868 0.291 0.000 1.089 190 T HN 0.503 nan 8.240 nan 0.000 0.552 191 V N -2.209 117.783 119.914 0.131 0.000 2.962 191 V HA 0.875 5.035 4.120 0.067 0.000 0.313 191 V C -3.185 172.913 176.094 0.008 0.000 1.099 191 V CA -2.982 59.296 62.300 -0.037 0.000 0.971 191 V CB 2.564 34.218 31.823 -0.282 0.000 1.028 191 V HN -0.035 nan 8.190 nan 0.000 0.430 192 P HA 0.459 nan 4.420 nan 0.000 0.284 192 P C -2.843 174.473 177.300 0.027 0.000 1.258 192 P CA -2.030 61.045 63.100 -0.042 0.000 0.824 192 P CB 1.146 32.793 31.700 -0.089 0.000 1.038 193 P HA 0.041 nan 4.420 nan 0.000 0.272 193 P C 0.238 177.674 177.300 0.227 0.000 1.230 193 P CA 0.120 63.271 63.100 0.085 0.000 0.788 193 P CB 0.699 32.405 31.700 0.010 0.000 0.949 194 D N 0.186 120.737 120.400 0.252 0.000 2.351 194 D HA -0.121 4.559 4.640 0.067 0.000 0.216 194 D C 1.394 177.858 176.300 0.273 0.000 0.968 194 D CA 0.812 54.990 54.000 0.296 0.000 0.899 194 D CB -0.615 40.346 40.800 0.269 0.000 0.907 194 D HN 0.337 nan 8.370 nan 0.000 0.514 195 F N 0.588 120.636 119.950 0.164 0.000 2.250 195 F HA -0.256 4.311 4.527 0.067 0.000 0.301 195 F C 1.386 177.364 175.800 0.297 0.000 1.077 195 F CA 1.213 59.339 58.000 0.209 0.000 1.348 195 F CB -0.084 39.073 39.000 0.261 0.000 1.040 195 F HN -0.053 nan 8.300 nan 0.000 0.509 196 Y N -0.779 119.524 120.300 0.004 0.000 2.478 196 Y HA 0.132 4.721 4.550 0.066 0.000 0.261 196 Y C 2.339 177.832 175.900 -0.679 0.000 1.127 196 Y CA 0.394 58.373 58.100 -0.201 0.000 1.288 196 Y CB -0.883 37.707 38.460 0.218 0.000 1.084 196 Y HN 0.216 nan 8.280 nan 0.000 0.530 197 Q N -0.176 119.384 119.800 -0.401 0.000 2.226 197 Q HA 0.036 4.416 4.340 0.067 0.000 0.199 197 Q C 2.336 178.052 176.000 -0.472 0.000 0.945 197 Q CA 0.872 56.137 55.803 -0.896 0.000 0.861 197 Q CB 0.074 28.525 28.738 -0.478 0.000 0.953 197 Q HN 0.327 nan 8.270 nan 0.000 0.490 198 A N 1.619 124.366 122.820 -0.122 0.000 1.892 198 A HA -0.256 4.104 4.320 0.067 0.000 0.218 198 A C 1.958 179.488 177.584 -0.091 0.000 1.188 198 A CA 1.838 53.910 52.037 0.059 0.000 0.631 198 A CB -0.464 18.584 19.000 0.081 0.000 0.822 198 A HN 0.308 nan 8.150 nan 0.000 0.447 199 K N -0.561 119.648 120.400 -0.318 0.000 2.001 199 K HA -0.167 4.193 4.320 0.067 0.000 0.214 199 K C 2.358 178.738 176.600 -0.368 0.000 1.050 199 K CA 1.373 57.466 56.287 -0.323 0.000 0.934 199 K CB -0.467 31.778 32.500 -0.425 0.000 0.718 199 K HN 0.449 nan 8.250 nan 0.000 0.443 200 A N 1.320 123.575 122.820 -0.941 0.000 1.958 200 A HA -0.250 4.110 4.320 0.067 0.000 0.221 200 A C 2.153 179.568 177.584 -0.282 0.000 1.178 200 A CA 1.980 53.422 52.037 -0.993 0.000 0.642 200 A CB -0.551 17.667 19.000 -1.303 0.000 0.816 200 A HN 0.252 nan 8.150 nan 0.000 0.453 201 M N -1.077 118.393 119.600 -0.217 0.000 2.081 201 M HA -0.089 4.431 4.480 0.067 0.000 0.261 201 M C 2.658 179.061 176.300 0.171 0.000 1.075 201 M CA 1.423 56.694 55.300 -0.048 0.000 1.133 201 M CB -0.511 32.005 32.600 -0.140 0.000 1.330 201 M HN 0.460 nan 8.290 nan 0.000 0.414 202 A N 0.358 123.366 122.820 0.313 0.000 1.908 202 A HA -0.202 4.158 4.320 0.067 0.000 0.218 202 A C 1.872 179.618 177.584 0.270 0.000 1.181 202 A CA 1.841 54.114 52.037 0.394 0.000 0.627 202 A CB -0.875 18.257 19.000 0.219 0.000 0.818 202 A HN 0.561 nan 8.150 nan 0.000 0.445 203 E N -0.770 119.553 120.200 0.205 0.000 2.333 203 E HA -0.098 4.293 4.350 0.067 0.000 0.198 203 E C 1.622 178.394 176.600 0.287 0.000 1.007 203 E CA 0.617 57.157 56.400 0.233 0.000 0.845 203 E CB -0.184 29.682 29.700 0.277 0.000 0.766 203 E HN 0.717 nan 8.360 nan 0.000 0.507 204 I N 0.441 121.198 120.570 0.312 0.000 2.584 204 I HA -0.171 4.039 4.170 0.067 0.000 0.255 204 I C 1.975 178.442 176.117 0.583 0.000 1.145 204 I CA 0.532 62.086 61.300 0.423 0.000 1.462 204 I CB 0.140 38.351 38.000 0.352 0.000 1.102 204 I HN 0.138 nan 8.210 nan 0.000 0.433 205 L N -0.193 121.350 121.223 0.533 0.000 2.127 205 L HA -0.070 4.310 4.340 0.067 0.000 0.203 205 L C 2.561 179.654 176.870 0.372 0.000 1.080 205 L CA 0.596 55.825 54.840 0.648 0.000 0.768 205 L CB -0.650 41.777 42.059 0.613 0.000 0.924 205 L HN 0.140 nan 8.230 nan 0.000 0.444 206 R N 0.533 121.210 120.500 0.295 0.000 2.200 206 R HA -0.203 4.177 4.340 0.067 0.000 0.234 206 R C 1.949 178.323 176.300 0.123 0.000 1.127 206 R CA 1.367 57.574 56.100 0.178 0.000 0.989 206 R CB -0.607 29.788 30.300 0.159 0.000 0.869 206 R HN 0.276 nan 8.270 nan 0.000 0.459 207 F N -1.176 118.777 119.950 0.005 0.000 2.416 207 F HA 0.179 4.746 4.527 0.066 0.000 0.296 207 F C 0.491 176.018 175.800 -0.454 0.000 1.099 207 F CA 0.531 58.428 58.000 -0.173 0.000 1.427 207 F CB 0.193 39.117 39.000 -0.127 0.000 1.079 207 F HN -0.052 nan 8.300 nan 0.000 0.536 208 F N 1.289 120.948 119.950 -0.485 0.000 2.837 208 F HA 0.242 4.809 4.527 0.067 0.000 0.298 208 F C 0.479 175.730 175.800 -0.915 0.000 1.161 208 F CA -0.558 56.819 58.000 -1.038 0.000 1.353 208 F CB -1.236 36.481 39.000 -2.139 0.000 0.951 208 F HN -0.126 nan 8.300 nan 0.000 0.508 209 N N -0.992 117.500 118.700 -0.346 0.000 2.654 209 N HA -0.254 4.526 4.740 0.067 0.000 0.248 209 N C -0.789 174.732 175.510 0.019 0.000 1.116 209 N CA 0.583 53.544 53.050 -0.149 0.000 0.730 209 N CB -1.053 37.331 38.487 -0.172 0.000 1.040 209 N HN 0.343 nan 8.380 nan 0.000 0.548 210 W N 0.704 122.078 121.300 0.123 0.000 1.828 210 W HA 0.184 4.887 4.660 0.072 0.000 0.470 210 W C 1.025 177.622 176.519 0.130 0.000 0.786 210 W CA -0.229 57.187 57.345 0.118 0.000 1.816 210 W CB -1.112 28.424 29.460 0.128 0.000 1.798 210 W HN 0.073 nan 8.180 nan 0.000 0.252 211 T N 0.011 114.743 114.554 0.296 0.000 2.995 211 T HA -0.206 4.184 4.350 0.067 0.000 0.269 211 T C -0.062 174.812 174.700 0.291 0.000 1.091 211 T CA 1.238 63.476 62.100 0.230 0.000 1.128 211 T CB -0.120 68.838 68.868 0.150 0.000 0.891 211 T HN 0.097 nan 8.240 nan 0.000 0.492 212 Y N 2.876 123.262 120.300 0.143 0.000 2.526 212 Y HA 0.505 5.076 4.550 0.036 0.000 0.328 212 Y C -0.673 175.292 175.900 0.108 0.000 0.995 212 Y CA -2.028 56.136 58.100 0.106 0.000 1.304 212 Y CB 0.710 39.216 38.460 0.077 0.000 1.096 212 Y HN -0.040 nan 8.280 nan 0.000 0.499 213 V N 0.870 120.746 119.914 -0.064 0.000 3.102 213 V HA 0.768 4.928 4.120 0.067 0.000 0.312 213 V C -0.453 175.548 176.094 -0.156 0.000 1.135 213 V CA -0.884 61.350 62.300 -0.110 0.000 1.022 213 V CB 1.835 33.673 31.823 0.024 0.000 1.056 213 V HN 0.526 nan 8.190 nan 0.000 0.436 214 S N 1.219 116.837 115.700 -0.136 0.000 2.608 214 S HA 0.835 5.346 4.470 0.067 0.000 0.291 214 S C -0.015 174.572 174.600 -0.021 0.000 1.146 214 S CA -0.140 58.002 58.200 -0.097 0.000 1.043 214 S CB 1.573 64.705 63.200 -0.114 0.000 1.037 214 S HN 1.301 nan 8.310 nan 0.000 0.520 215 T N -0.843 113.721 114.554 0.016 0.000 2.863 215 T HA 0.738 5.128 4.350 0.067 0.000 0.285 215 T C -0.861 173.849 174.700 0.017 0.000 1.009 215 T CA -0.843 61.284 62.100 0.045 0.000 0.989 215 T CB 1.434 70.387 68.868 0.141 0.000 1.004 215 T HN 0.532 nan 8.240 nan 0.000 0.455 216 V N 1.170 121.092 119.914 0.013 0.000 2.612 216 V HA 0.853 5.013 4.120 0.067 0.000 0.301 216 V C -0.974 175.128 176.094 0.012 0.000 1.059 216 V CA -0.398 61.900 62.300 -0.003 0.000 0.886 216 V CB 0.875 32.686 31.823 -0.019 0.000 1.007 216 V HN 1.537 nan 8.190 nan 0.000 0.426 217 A N 4.481 127.304 122.820 0.005 0.000 2.386 217 A HA 0.855 5.215 4.320 0.067 0.000 0.311 217 A C 0.117 177.701 177.584 -0.001 0.000 1.068 217 A CA -0.517 51.532 52.037 0.021 0.000 0.743 217 A CB 1.832 20.834 19.000 0.004 0.000 1.258 217 A HN 1.095 nan 8.150 nan 0.000 0.429 218 S N 0.878 116.597 115.700 0.031 0.000 2.563 218 S HA 0.073 4.583 4.470 0.067 0.000 0.284 218 S C 0.452 175.055 174.600 0.004 0.000 1.331 218 S CA 0.105 58.325 58.200 0.033 0.000 1.047 218 S CB 0.334 63.596 63.200 0.103 0.000 0.859 218 S HN 0.742 nan 8.310 nan 0.000 0.514 219 E N 0.572 120.764 120.200 -0.013 0.000 2.390 219 E HA 0.454 4.844 4.350 0.067 0.000 0.261 219 E C 0.330 176.929 176.600 -0.001 0.000 1.076 219 E CA 0.295 56.683 56.400 -0.021 0.000 0.905 219 E CB 0.473 30.153 29.700 -0.033 0.000 0.984 219 E HN 0.860 nan 8.360 nan 0.000 0.427 220 G N 3.054 111.853 108.800 -0.002 0.000 2.770 220 G HA2 -0.176 3.824 3.960 0.067 0.000 0.686 220 G HA3 -0.176 3.824 3.960 0.067 0.000 0.686 220 G C -0.074 174.847 174.900 0.034 0.000 1.180 220 G CA -0.257 44.853 45.100 0.017 0.000 0.767 220 G HN 0.720 nan 8.290 nan 0.000 0.646 221 D N -0.293 120.126 120.400 0.031 0.000 2.315 221 D HA -0.264 4.417 4.640 0.067 0.000 0.198 221 D C 1.697 178.040 176.300 0.073 0.000 1.010 221 D CA 2.575 56.592 54.000 0.030 0.000 0.911 221 D CB 0.035 40.844 40.800 0.016 0.000 0.897 221 D HN 0.552 nan 8.370 nan 0.000 0.455 222 Y N 0.836 121.136 120.300 -0.001 0.000 2.109 222 Y HA 0.001 4.592 4.550 0.069 0.000 0.281 222 Y C 2.438 178.370 175.900 0.055 0.000 1.113 222 Y CA 1.872 59.999 58.100 0.045 0.000 1.098 222 Y CB -0.857 37.661 38.460 0.096 0.000 0.996 222 Y HN -0.063 nan 8.280 nan 0.000 0.485 223 G N -0.141 108.553 108.800 -0.177 0.000 2.421 223 G HA2 -0.244 3.756 3.960 0.067 0.000 0.216 223 G HA3 -0.244 3.756 3.960 0.067 0.000 0.216 223 G C 1.484 176.222 174.900 -0.270 0.000 1.171 223 G CA 1.023 45.967 45.100 -0.260 0.000 0.775 223 G HN 0.524 nan 8.290 nan 0.000 0.543 224 E N -0.040 120.068 120.200 -0.154 0.000 2.007 224 E HA -0.214 4.176 4.350 0.067 0.000 0.203 224 E C 2.931 179.407 176.600 -0.207 0.000 1.020 224 E CA 2.093 58.408 56.400 -0.141 0.000 0.845 224 E CB -0.552 29.102 29.700 -0.077 0.000 0.779 224 E HN 0.548 nan 8.360 nan 0.000 0.466 225 T N -1.319 113.127 114.554 -0.179 0.000 2.737 225 T HA -0.158 4.232 4.350 0.067 0.000 0.269 225 T C 2.028 176.531 174.700 -0.329 0.000 1.040 225 T CA 1.387 63.380 62.100 -0.178 0.000 1.142 225 T CB -0.850 67.958 68.868 -0.099 0.000 0.861 225 T HN 0.268 nan 8.240 nan 0.000 0.456 226 G N 0.761 109.208 108.800 -0.588 0.000 2.422 226 G HA2 -0.018 3.982 3.960 0.067 0.000 0.218 226 G HA3 -0.018 3.982 3.960 0.067 0.000 0.218 226 G C 1.499 175.429 174.900 -1.617 0.000 1.140 226 G CA 0.482 44.799 45.100 -1.306 0.000 0.775 226 G HN 0.457 nan 8.290 nan 0.000 0.545 227 I N 0.711 120.746 120.570 -0.891 0.000 2.585 227 I HA 0.064 4.274 4.170 0.067 0.000 0.254 227 I C 2.398 178.416 176.117 -0.166 0.000 1.129 227 I CA 0.654 61.718 61.300 -0.393 0.000 1.455 227 I CB -0.590 37.321 38.000 -0.149 0.000 1.111 227 I HN 0.275 nan 8.210 nan 0.000 0.433 228 E N 0.659 120.750 120.200 -0.182 0.000 2.209 228 E HA -0.200 4.190 4.350 0.067 0.000 0.196 228 E C 2.152 178.707 176.600 -0.075 0.000 0.993 228 E CA 1.175 57.515 56.400 -0.099 0.000 0.819 228 E CB 0.053 29.701 29.700 -0.087 0.000 0.745 228 E HN 0.477 nan 8.360 nan 0.000 0.477 229 A N 0.868 123.621 122.820 -0.111 0.000 1.874 229 A HA -0.136 4.224 4.320 0.067 0.000 0.214 229 A C 1.907 179.489 177.584 -0.002 0.000 1.189 229 A CA 0.749 52.773 52.037 -0.023 0.000 0.615 229 A CB -0.566 18.412 19.000 -0.037 0.000 0.830 229 A HN 0.326 nan 8.150 nan 0.000 0.443 230 F N 1.328 121.188 119.950 -0.149 0.000 2.134 230 F HA -0.116 4.448 4.527 0.060 0.000 0.299 230 F C 2.103 177.881 175.800 -0.038 0.000 1.097 230 F CA 1.955 59.921 58.000 -0.057 0.000 1.264 230 F CB -0.469 38.540 39.000 0.015 0.000 1.001 230 F HN 0.378 nan 8.300 nan 0.000 0.479 231 E N 0.027 120.107 120.200 -0.200 0.000 2.065 231 E HA -0.329 4.061 4.350 0.067 0.000 0.201 231 E C 2.189 178.635 176.600 -0.257 0.000 1.016 231 E CA 2.025 58.268 56.400 -0.262 0.000 0.818 231 E CB -0.419 29.222 29.700 -0.099 0.000 0.749 231 E HN 0.620 nan 8.360 nan 0.000 0.453 232 Q N 0.352 120.061 119.800 -0.152 0.000 1.993 232 Q HA -0.177 4.203 4.340 0.067 0.000 0.202 232 Q C 2.178 178.095 176.000 -0.139 0.000 0.984 232 Q CA 1.091 56.834 55.803 -0.101 0.000 0.837 232 Q CB -0.061 28.663 28.738 -0.023 0.000 0.902 232 Q HN 0.186 nan 8.270 nan 0.000 0.423 233 E N 0.374 120.479 120.200 -0.159 0.000 2.267 233 E HA -0.175 4.215 4.350 0.067 0.000 0.197 233 E C 1.714 178.186 176.600 -0.213 0.000 0.998 233 E CA 1.002 57.309 56.400 -0.155 0.000 0.830 233 E CB -0.175 29.447 29.700 -0.131 0.000 0.751 233 E HN 0.369 nan 8.360 nan 0.000 0.491 234 A N 1.398 123.972 122.820 -0.410 0.000 1.854 234 A HA -0.141 4.219 4.320 0.067 0.000 0.214 234 A C 2.201 179.662 177.584 -0.204 0.000 1.192 234 A CA 1.118 52.879 52.037 -0.461 0.000 0.611 234 A CB -0.335 18.162 19.000 -0.838 0.000 0.832 234 A HN 0.116 nan 8.150 nan 0.000 0.442 235 R N -0.161 120.238 120.500 -0.168 0.000 2.080 235 R HA -0.085 4.296 4.340 0.067 0.000 0.236 235 R C 1.998 178.267 176.300 -0.052 0.000 1.137 235 R CA 1.594 57.644 56.100 -0.083 0.000 0.943 235 R CB -0.752 29.508 30.300 -0.066 0.000 0.846 235 R HN 0.490 nan 8.270 nan 0.000 0.431 236 L N 0.426 121.616 121.223 -0.055 0.000 2.263 236 L HA -0.184 4.196 4.340 0.067 0.000 0.216 236 L C 1.537 178.398 176.870 -0.014 0.000 1.111 236 L CA 1.378 56.201 54.840 -0.028 0.000 0.773 236 L CB -0.334 41.709 42.059 -0.027 0.000 0.906 236 L HN 0.189 nan 8.230 nan 0.000 0.439 237 R N -0.122 120.369 120.500 -0.015 0.000 2.586 237 R HA 0.159 4.540 4.340 0.067 0.000 0.336 237 R C -0.258 176.054 176.300 0.020 0.000 1.060 237 R CA -0.245 55.862 56.100 0.012 0.000 1.079 237 R CB 0.199 30.520 30.300 0.034 0.000 1.317 237 R HN 0.198 nan 8.270 nan 0.000 0.568 238 N N 1.384 120.089 118.700 0.008 0.000 2.671 238 N HA -0.191 4.589 4.740 0.067 0.000 0.261 238 N C -1.035 174.500 175.510 0.041 0.000 1.053 238 N CA 1.056 54.117 53.050 0.019 0.000 0.732 238 N CB -0.778 37.721 38.487 0.019 0.000 0.887 238 N HN 0.370 nan 8.380 nan 0.000 0.546 239 I N 0.649 121.238 120.570 0.031 0.000 2.439 239 I HA 0.199 4.409 4.170 0.067 0.000 0.283 239 I C 0.247 176.399 176.117 0.058 0.000 1.023 239 I CA -0.650 60.691 61.300 0.069 0.000 1.100 239 I CB 1.665 39.706 38.000 0.069 0.000 1.238 239 I HN 0.090 nan 8.210 nan 0.000 0.445 240 C N 6.838 126.215 119.300 0.129 0.000 2.435 240 C HA 0.425 4.925 4.460 0.067 0.000 0.375 240 C C 0.677 175.758 174.990 0.152 0.000 1.281 240 C CA -0.521 58.588 59.018 0.153 0.000 1.963 240 C CB -0.118 27.760 27.740 0.231 0.000 2.490 240 C HN 0.526 nan 8.230 nan 0.000 0.557 241 I N 3.799 124.415 120.570 0.076 0.000 2.301 241 I HA 0.195 4.405 4.170 0.067 0.000 0.292 241 I C 1.330 177.435 176.117 -0.020 0.000 1.046 241 I CA -0.067 61.244 61.300 0.018 0.000 1.282 241 I CB 0.810 38.824 38.000 0.023 0.000 1.409 241 I HN 0.941 nan 8.210 nan 0.000 0.484 242 A N 5.257 127.931 122.820 -0.243 0.000 1.952 242 A HA -0.148 4.212 4.320 0.067 0.000 0.206 242 A C 1.219 178.759 177.584 -0.073 0.000 1.213 242 A CA 1.618 53.460 52.037 -0.325 0.000 0.690 242 A CB -0.373 18.198 19.000 -0.716 0.000 0.854 242 A HN 0.574 nan 8.150 nan 0.000 0.485 243 T N -1.016 113.489 114.554 -0.082 0.000 2.807 243 T HA 0.562 4.953 4.350 0.067 0.000 0.279 243 T C -0.590 174.099 174.700 -0.019 0.000 0.993 243 T CA 0.018 62.104 62.100 -0.023 0.000 0.970 243 T CB 0.993 69.855 68.868 -0.010 0.000 0.950 243 T HN 0.938 nan 8.240 nan 0.000 0.441 244 A N 5.071 127.888 122.820 -0.004 0.000 2.506 244 A HA 0.569 4.929 4.320 0.067 0.000 0.320 244 A C 0.236 177.815 177.584 -0.009 0.000 1.424 244 A CA -0.537 51.501 52.037 0.002 0.000 1.044 244 A CB 0.042 19.045 19.000 0.006 0.000 1.140 244 A HN 0.745 nan 8.150 nan 0.000 0.538 245 E N 1.553 121.744 120.200 -0.015 0.000 2.283 245 E HA 0.504 4.894 4.350 0.067 0.000 0.271 245 E C -0.237 176.340 176.600 -0.038 0.000 1.031 245 E CA -0.241 56.140 56.400 -0.031 0.000 0.868 245 E CB 1.630 31.307 29.700 -0.038 0.000 1.094 245 E HN 0.693 nan 8.360 nan 0.000 0.401 246 K N -0.661 119.703 120.400 -0.061 0.000 2.589 246 K HA 0.364 4.724 4.320 0.067 0.000 0.253 246 K C -0.279 176.251 176.600 -0.118 0.000 0.974 246 K CA -0.738 55.507 56.287 -0.071 0.000 0.835 246 K CB 0.869 33.338 32.500 -0.052 0.000 1.272 246 K HN 0.259 nan 8.250 nan 0.000 0.444 247 V N 0.229 120.048 119.914 -0.157 0.000 3.709 247 V HA 0.916 5.076 4.120 0.067 0.000 0.276 247 V C 0.412 176.408 176.094 -0.164 0.000 0.967 247 V CA 0.710 62.850 62.300 -0.268 0.000 0.944 247 V CB 0.730 32.298 31.823 -0.424 0.000 1.243 247 V HN 1.047 nan 8.190 nan 0.000 0.413 248 G N -0.389 108.314 108.800 -0.161 0.000 2.694 248 G HA2 0.465 4.466 3.960 0.067 0.000 0.246 248 G HA3 0.465 4.466 3.960 0.067 0.000 0.246 248 G C -1.090 173.790 174.900 -0.033 0.000 1.205 248 G CA -1.271 43.783 45.100 -0.076 0.000 0.891 248 G HN 0.817 nan 8.290 nan 0.000 0.515 249 R N 0.146 120.632 120.500 -0.025 0.000 2.500 249 R HA 0.512 4.893 4.340 0.067 0.000 0.275 249 R C 0.937 177.238 176.300 0.002 0.000 1.051 249 R CA 0.504 56.598 56.100 -0.010 0.000 1.088 249 R CB 1.142 31.434 30.300 -0.013 0.000 1.063 249 R HN 0.873 nan 8.270 nan 0.000 0.511 250 S N 0.929 116.635 115.700 0.010 0.000 3.295 250 S HA -0.206 4.304 4.470 0.067 0.000 0.353 250 S C -0.391 174.230 174.600 0.036 0.000 1.155 250 S CA 0.817 59.027 58.200 0.016 0.000 0.996 250 S CB -1.296 61.907 63.200 0.006 0.000 0.932 250 S HN 0.714 nan 8.310 nan 0.000 0.556 251 N N 0.585 119.324 118.700 0.065 0.000 2.513 251 N HA 0.556 5.336 4.740 0.067 0.000 0.268 251 N C 0.201 175.821 175.510 0.183 0.000 1.180 251 N CA 0.204 53.319 53.050 0.108 0.000 0.948 251 N CB 0.517 39.055 38.487 0.085 0.000 1.083 251 N HN 0.323 nan 8.380 nan 0.000 0.455 252 I N 0.526 121.189 120.570 0.155 0.000 3.709 252 I HA 0.383 4.593 4.170 0.067 0.000 0.274 252 I C 1.800 178.037 176.117 0.200 0.000 1.240 252 I CA -0.715 60.660 61.300 0.125 0.000 1.076 252 I CB 0.459 38.496 38.000 0.062 0.000 1.389 252 I HN 0.375 nan 8.210 nan 0.000 0.529 253 R N 0.577 121.138 120.500 0.102 0.000 2.080 253 R HA -0.145 4.235 4.340 0.067 0.000 0.236 253 R C 1.832 178.218 176.300 0.144 0.000 1.137 253 R CA 1.619 57.780 56.100 0.102 0.000 0.943 253 R CB -0.537 29.786 30.300 0.039 0.000 0.846 253 R HN 0.439 nan 8.270 nan 0.000 0.431 254 K N 0.137 120.593 120.400 0.093 0.000 2.173 254 K HA -0.158 4.202 4.320 0.067 0.000 0.207 254 K C 2.252 178.889 176.600 0.061 0.000 1.046 254 K CA 1.567 57.895 56.287 0.069 0.000 0.929 254 K CB -0.206 32.320 32.500 0.044 0.000 0.720 254 K HN 0.037 nan 8.250 nan 0.000 0.453 255 S N -0.631 115.106 115.700 0.060 0.000 2.446 255 S HA -0.023 4.487 4.470 0.067 0.000 0.225 255 S C 1.528 176.063 174.600 -0.109 0.000 1.016 255 S CA 0.509 58.686 58.200 -0.038 0.000 0.943 255 S CB -0.016 63.129 63.200 -0.092 0.000 0.786 255 S HN 0.277 nan 8.310 nan 0.000 0.508 256 Y N 1.645 121.940 120.300 -0.008 0.000 2.269 256 Y HA 0.056 4.647 4.550 0.069 0.000 0.294 256 Y C 2.410 178.315 175.900 0.008 0.000 1.120 256 Y CA 0.986 59.079 58.100 -0.012 0.000 1.159 256 Y CB -0.198 38.246 38.460 -0.026 0.000 1.024 256 Y HN 0.221 nan 8.280 nan 0.000 0.532 257 D N -0.735 119.767 120.400 0.170 0.000 2.117 257 D HA -0.201 4.479 4.640 0.067 0.000 0.197 257 D C 2.311 178.662 176.300 0.085 0.000 0.987 257 D CA 1.608 55.679 54.000 0.120 0.000 0.829 257 D CB -0.412 40.444 40.800 0.095 0.000 0.961 257 D HN 0.215 nan 8.370 nan 0.000 0.460 258 S N 0.203 115.934 115.700 0.053 0.000 2.380 258 S HA -0.161 4.349 4.470 0.067 0.000 0.229 258 S C 2.166 176.777 174.600 0.018 0.000 1.043 258 S CA 1.245 59.461 58.200 0.026 0.000 1.038 258 S CB -0.226 62.974 63.200 -0.001 0.000 0.872 258 S HN 0.052 nan 8.310 nan 0.000 0.456 259 V N 2.183 122.095 119.914 -0.003 0.000 2.427 259 V HA -0.097 4.064 4.120 0.067 0.000 0.248 259 V C 2.385 178.498 176.094 0.032 0.000 1.051 259 V CA 1.291 63.581 62.300 -0.016 0.000 1.048 259 V CB -0.571 31.208 31.823 -0.073 0.000 0.666 259 V HN 0.487 nan 8.190 nan 0.000 0.456 260 I N 0.153 120.772 120.570 0.082 0.000 2.202 260 I HA -0.172 4.038 4.170 0.067 0.000 0.242 260 I C 2.660 178.872 176.117 0.159 0.000 1.091 260 I CA 1.538 62.925 61.300 0.145 0.000 1.368 260 I CB -1.238 36.880 38.000 0.195 0.000 1.058 260 I HN 0.338 nan 8.210 nan 0.000 0.410 261 R N 0.921 121.491 120.500 0.117 0.000 2.122 261 R HA -0.219 4.161 4.340 0.067 0.000 0.236 261 R C 2.028 178.387 176.300 0.099 0.000 1.129 261 R CA 1.755 57.917 56.100 0.102 0.000 0.925 261 R CB -0.586 29.755 30.300 0.069 0.000 0.850 261 R HN 0.490 nan 8.270 nan 0.000 0.431 262 E N 0.666 120.907 120.200 0.069 0.000 2.267 262 E HA -0.163 4.227 4.350 0.067 0.000 0.197 262 E C 1.963 178.604 176.600 0.068 0.000 0.998 262 E CA 0.729 57.162 56.400 0.055 0.000 0.830 262 E CB -0.088 29.628 29.700 0.027 0.000 0.751 262 E HN 0.380 nan 8.360 nan 0.000 0.491 263 L N 0.205 121.481 121.223 0.089 0.000 2.418 263 L HA -0.056 4.324 4.340 0.067 0.000 0.218 263 L C 2.025 179.070 176.870 0.292 0.000 1.125 263 L CA 0.363 55.261 54.840 0.097 0.000 0.835 263 L CB 0.060 42.058 42.059 -0.101 0.000 0.953 263 L HN 0.152 nan 8.230 nan 0.000 0.454 264 L N -1.342 120.037 121.223 0.260 0.000 2.416 264 L HA -0.024 4.356 4.340 0.067 0.000 0.216 264 L C 2.062 179.003 176.870 0.117 0.000 1.098 264 L CA 0.320 55.282 54.840 0.204 0.000 0.840 264 L CB -0.123 42.036 42.059 0.166 0.000 0.981 264 L HN 0.233 nan 8.230 nan 0.000 0.462 265 Q N 0.500 120.361 119.800 0.102 0.000 2.515 265 Q HA -0.038 4.342 4.340 0.067 0.000 0.212 265 Q C 0.067 176.118 176.000 0.086 0.000 0.970 265 Q CA 0.675 56.525 55.803 0.078 0.000 0.941 265 Q CB 0.244 29.021 28.738 0.064 0.000 0.998 265 Q HN 0.180 nan 8.270 nan 0.000 0.518 266 K N 0.480 120.941 120.400 0.102 0.000 3.309 266 K HA 0.167 4.527 4.320 0.067 0.000 0.187 266 K C -2.258 174.417 176.600 0.126 0.000 1.085 266 K CA -1.187 55.175 56.287 0.124 0.000 0.867 266 K CB 1.121 33.672 32.500 0.085 0.000 0.846 266 K HN -0.020 nan 8.250 nan 0.000 0.522 267 P HA -0.139 nan 4.420 nan 0.000 0.234 267 P C 0.585 177.923 177.300 0.062 0.000 1.162 267 P CA 0.747 63.876 63.100 0.049 0.000 0.759 267 P CB 0.383 32.090 31.700 0.013 0.000 0.813 268 N N 0.258 119.047 118.700 0.149 0.000 2.333 268 N HA -0.000 4.780 4.740 0.067 0.000 0.178 268 N C 0.663 176.301 175.510 0.214 0.000 1.018 268 N CA 0.360 53.526 53.050 0.195 0.000 0.882 268 N CB -0.028 38.631 38.487 0.287 0.000 0.984 268 N HN 0.086 nan 8.380 nan 0.000 0.434 269 A N 0.990 123.906 122.820 0.160 0.000 2.391 269 A HA 0.287 4.648 4.320 0.067 0.000 0.316 269 A C 1.034 178.627 177.584 0.015 0.000 1.381 269 A CA -0.273 51.773 52.037 0.016 0.000 0.998 269 A CB 0.441 19.276 19.000 -0.274 0.000 1.147 269 A HN 0.050 nan 8.150 nan 0.000 0.545 270 R N 1.965 122.446 120.500 -0.032 0.000 2.297 270 R HA 0.139 4.519 4.340 0.067 0.000 0.197 270 R C -0.237 175.974 176.300 -0.148 0.000 0.943 270 R CA 0.658 56.706 56.100 -0.087 0.000 1.038 270 R CB -0.010 30.208 30.300 -0.136 0.000 0.957 270 R HN 0.421 nan 8.270 nan 0.000 0.484 271 V N 1.551 121.317 119.914 -0.248 0.000 2.350 271 V HA 0.326 4.486 4.120 0.067 0.000 0.276 271 V C -0.580 175.367 176.094 -0.245 0.000 1.028 271 V CA -0.818 61.237 62.300 -0.408 0.000 0.860 271 V CB 1.620 32.985 31.823 -0.764 0.000 0.990 271 V HN -0.180 nan 8.190 nan 0.000 0.453 272 V N 6.059 125.836 119.914 -0.229 0.000 2.384 272 V HA 0.384 4.544 4.120 0.067 0.000 0.287 272 V C 0.085 176.166 176.094 -0.021 0.000 1.020 272 V CA -0.659 61.574 62.300 -0.112 0.000 0.850 272 V CB 1.903 33.654 31.823 -0.120 0.000 0.987 272 V HN 0.579 nan 8.190 nan 0.000 0.436 273 V N 6.907 126.777 119.914 -0.074 0.000 2.498 273 V HA 0.382 4.542 4.120 0.067 0.000 0.279 273 V C -0.047 175.989 176.094 -0.096 0.000 1.048 273 V CA -0.178 62.017 62.300 -0.175 0.000 0.967 273 V CB 1.350 32.940 31.823 -0.388 0.000 0.988 273 V HN 0.614 nan 8.190 nan 0.000 0.473 274 L N 5.725 126.874 121.223 -0.124 0.000 2.349 274 L HA 0.515 4.896 4.340 0.067 0.000 0.278 274 L C -0.857 175.940 176.870 -0.120 0.000 0.996 274 L CA -0.177 54.625 54.840 -0.064 0.000 0.825 274 L CB 1.657 43.702 42.059 -0.022 0.000 1.243 274 L HN 0.550 nan 8.230 nan 0.000 0.412 275 F N 4.494 124.371 119.950 -0.120 0.000 2.531 275 F HA 0.500 5.065 4.527 0.064 0.000 0.333 275 F C -0.129 175.595 175.800 -0.126 0.000 1.292 275 F CA -0.256 57.642 58.000 -0.171 0.000 1.184 275 F CB 0.590 39.444 39.000 -0.243 0.000 1.426 275 F HN 0.359 nan 8.300 nan 0.000 0.559 276 M N 1.285 120.968 119.600 0.139 0.000 2.591 276 M HA 0.489 5.009 4.480 0.067 0.000 0.306 276 M C -0.026 176.475 176.300 0.335 0.000 1.190 276 M CA -0.957 54.463 55.300 0.199 0.000 0.889 276 M CB 2.592 35.263 32.600 0.118 0.000 1.728 276 M HN 0.185 nan 8.290 nan 0.000 0.458 277 R N 0.072 120.764 120.500 0.319 0.000 2.827 277 R HA 0.039 4.419 4.340 0.067 0.000 0.269 277 R C 1.274 177.668 176.300 0.157 0.000 1.048 277 R CA 0.136 56.386 56.100 0.249 0.000 1.173 277 R CB 0.323 30.647 30.300 0.039 0.000 1.070 277 R HN 0.796 nan 8.270 nan 0.000 0.498 278 S N 0.928 116.732 115.700 0.173 0.000 2.365 278 S HA -0.241 4.270 4.470 0.067 0.000 0.225 278 S C 1.359 175.954 174.600 -0.009 0.000 1.039 278 S CA 2.270 60.515 58.200 0.075 0.000 1.033 278 S CB -0.320 62.938 63.200 0.097 0.000 0.887 278 S HN 0.773 nan 8.310 nan 0.000 0.447 279 D N 0.645 121.048 120.400 0.006 0.000 2.077 279 D HA -0.124 4.556 4.640 0.067 0.000 0.196 279 D C 1.382 177.640 176.300 -0.071 0.000 0.986 279 D CA 1.551 55.517 54.000 -0.057 0.000 0.829 279 D CB -0.907 39.855 40.800 -0.063 0.000 0.983 279 D HN 0.308 nan 8.370 nan 0.000 0.453 280 D N 0.023 120.420 120.400 -0.005 0.000 2.265 280 D HA -0.089 4.591 4.640 0.067 0.000 0.208 280 D C 1.846 178.177 176.300 0.051 0.000 0.977 280 D CA 0.857 54.912 54.000 0.092 0.000 0.871 280 D CB -0.229 40.648 40.800 0.129 0.000 0.925 280 D HN 0.224 nan 8.370 nan 0.000 0.485 281 S N -0.091 115.591 115.700 -0.030 0.000 2.461 281 S HA -0.060 4.450 4.470 0.067 0.000 0.228 281 S C 1.807 176.216 174.600 -0.319 0.000 1.005 281 S CA 0.264 58.399 58.200 -0.109 0.000 0.942 281 S CB 0.465 63.641 63.200 -0.040 0.000 0.776 281 S HN 0.268 nan 8.310 nan 0.000 0.514 282 R N 1.292 121.606 120.500 -0.310 0.000 2.075 282 R HA 0.057 4.438 4.340 0.067 0.000 0.220 282 R C 1.813 177.895 176.300 -0.363 0.000 1.118 282 R CA 0.799 56.673 56.100 -0.375 0.000 0.986 282 R CB -0.092 30.027 30.300 -0.303 0.000 0.884 282 R HN 0.159 nan 8.270 nan 0.000 0.439 283 E N 1.371 121.321 120.200 -0.416 0.000 2.130 283 E HA -0.232 4.158 4.350 0.067 0.000 0.196 283 E C 1.926 178.143 176.600 -0.638 0.000 0.998 283 E CA 0.839 56.802 56.400 -0.729 0.000 0.806 283 E CB -0.221 28.663 29.700 -1.361 0.000 0.738 283 E HN 0.315 nan 8.360 nan 0.000 0.459 284 L N 1.011 122.085 121.223 -0.248 0.000 2.005 284 L HA -0.161 4.219 4.340 0.067 0.000 0.207 284 L C 2.143 178.940 176.870 -0.122 0.000 1.072 284 L CA 1.480 56.346 54.840 0.044 0.000 0.744 284 L CB -0.694 41.366 42.059 0.001 0.000 0.895 284 L HN 0.056 nan 8.230 nan 0.000 0.433 285 I N 0.757 121.160 120.570 -0.278 0.000 2.286 285 I HA -0.212 3.998 4.170 0.067 0.000 0.248 285 I C 2.932 178.976 176.117 -0.122 0.000 1.115 285 I CA 1.283 62.435 61.300 -0.245 0.000 1.392 285 I CB -1.751 36.011 38.000 -0.398 0.000 1.065 285 I HN 0.252 nan 8.210 nan 0.000 0.418 286 A N 1.029 123.740 122.820 -0.181 0.000 1.865 286 A HA -0.163 4.197 4.320 0.067 0.000 0.217 286 A C 2.615 180.164 177.584 -0.059 0.000 1.191 286 A CA 2.252 54.205 52.037 -0.140 0.000 0.623 286 A CB -0.881 17.998 19.000 -0.202 0.000 0.826 286 A HN 0.405 nan 8.150 nan 0.000 0.444 287 A N -0.077 122.714 122.820 -0.048 0.000 1.851 287 A HA 0.121 4.481 4.320 0.067 0.000 0.216 287 A C 2.528 180.175 177.584 0.106 0.000 1.195 287 A CA 2.424 54.488 52.037 0.045 0.000 0.622 287 A CB -1.309 17.764 19.000 0.122 0.000 0.831 287 A HN 1.292 nan 8.150 nan 0.000 0.444 288 A N -0.141 122.769 122.820 0.151 0.000 2.139 288 A HA -0.256 4.104 4.320 0.067 0.000 0.221 288 A C 1.841 179.573 177.584 0.247 0.000 1.159 288 A CA 2.339 54.539 52.037 0.273 0.000 0.662 288 A CB -0.822 18.440 19.000 0.437 0.000 0.796 288 A HN 0.728 nan 8.150 nan 0.000 0.463 289 N N -0.551 118.245 118.700 0.159 0.000 2.305 289 N HA -0.065 4.715 4.740 0.067 0.000 0.179 289 N C 1.753 177.333 175.510 0.118 0.000 1.019 289 N CA 0.973 54.112 53.050 0.148 0.000 0.869 289 N CB -0.282 38.254 38.487 0.081 0.000 1.000 289 N HN 0.444 nan 8.380 nan 0.000 0.431 290 R N -0.139 120.410 120.500 0.080 0.000 2.139 290 R HA -0.073 4.307 4.340 0.067 0.000 0.243 290 R C 0.669 177.013 176.300 0.074 0.000 1.145 290 R CA 1.558 57.696 56.100 0.064 0.000 0.976 290 R CB -0.478 29.849 30.300 0.046 0.000 0.866 290 R HN 0.320 nan 8.270 nan 0.000 0.449 291 V N -1.782 118.189 119.914 0.095 0.000 2.852 291 V HA 0.224 4.384 4.120 0.067 0.000 0.359 291 V C -0.282 175.871 176.094 0.100 0.000 1.244 291 V CA -0.668 61.686 62.300 0.090 0.000 1.371 291 V CB -0.499 31.381 31.823 0.095 0.000 1.491 291 V HN 0.264 nan 8.190 nan 0.000 0.603 292 N N 1.582 120.342 118.700 0.100 0.000 2.691 292 N HA -0.239 4.541 4.740 0.067 0.000 0.257 292 N C 0.690 176.253 175.510 0.089 0.000 0.966 292 N CA 0.468 53.575 53.050 0.094 0.000 0.810 292 N CB -0.215 38.297 38.487 0.042 0.000 0.932 292 N HN 0.981 nan 8.380 nan 0.000 0.546 293 A N 0.454 123.365 122.820 0.152 0.000 2.388 293 A HA 0.496 4.856 4.320 0.067 0.000 0.257 293 A C 0.403 178.072 177.584 0.142 0.000 1.095 293 A CA -0.060 52.065 52.037 0.146 0.000 0.791 293 A CB 1.182 20.394 19.000 0.354 0.000 1.029 293 A HN 0.182 nan 8.150 nan 0.000 0.489 294 S N 1.015 116.603 115.700 -0.186 0.000 2.538 294 S HA 0.863 5.373 4.470 0.067 0.000 0.288 294 S C -1.152 173.041 174.600 -0.678 0.000 1.108 294 S CA -0.444 57.635 58.200 -0.202 0.000 0.971 294 S CB 0.197 63.316 63.200 -0.135 0.000 1.041 294 S HN 0.539 nan 8.310 nan 0.000 0.483 295 F N 0.432 120.067 119.950 -0.525 0.000 2.754 295 F HA 0.469 5.021 4.527 0.042 0.000 0.320 295 F C 0.016 175.325 175.800 -0.818 0.000 1.156 295 F CA -0.873 56.672 58.000 -0.760 0.000 0.950 295 F CB 1.458 39.739 39.000 -1.198 0.000 1.388 295 F HN 0.326 nan 8.300 nan 0.000 0.485 296 T N 0.519 114.802 114.554 -0.451 0.000 2.832 296 T HA 0.220 4.610 4.350 0.067 0.000 0.313 296 T C -1.015 173.467 174.700 -0.363 0.000 1.035 296 T CA -0.342 61.544 62.100 -0.356 0.000 0.950 296 T CB -0.401 68.265 68.868 -0.338 0.000 0.984 296 T HN 0.305 nan 8.240 nan 0.000 0.486 297 W N 2.321 123.554 121.300 -0.112 0.000 2.368 297 W HA 0.446 5.143 4.660 0.062 0.000 0.316 297 W C -0.054 176.250 176.519 -0.359 0.000 1.375 297 W CA -0.914 56.298 57.345 -0.222 0.000 1.261 297 W CB 0.538 29.867 29.460 -0.218 0.000 1.298 297 W HN 0.258 nan 8.180 nan 0.000 0.539 298 V N 4.647 124.516 119.914 -0.076 0.000 2.304 298 V HA 0.648 4.808 4.120 0.067 0.000 0.278 298 V C 0.051 175.989 176.094 -0.261 0.000 1.018 298 V CA -0.665 61.514 62.300 -0.201 0.000 0.814 298 V CB 0.556 32.262 31.823 -0.195 0.000 1.021 298 V HN 0.586 nan 8.190 nan 0.000 0.440 299 A N 4.263 126.850 122.820 -0.387 0.000 2.355 299 A HA 0.886 5.246 4.320 0.067 0.000 0.324 299 A C 0.286 177.641 177.584 -0.382 0.000 1.117 299 A CA -0.373 51.437 52.037 -0.378 0.000 0.785 299 A CB 1.642 20.382 19.000 -0.432 0.000 1.254 299 A HN 0.883 nan 8.150 nan 0.000 0.453 300 S N 0.754 116.186 115.700 -0.447 0.000 2.617 300 S HA 0.134 4.644 4.470 0.067 0.000 0.259 300 S C 0.917 175.384 174.600 -0.221 0.000 1.301 300 S CA 0.282 58.147 58.200 -0.558 0.000 0.984 300 S CB 0.447 62.968 63.200 -1.133 0.000 0.954 300 S HN 0.839 nan 8.310 nan 0.000 0.572 301 D N 0.655 120.973 120.400 -0.137 0.000 2.190 301 D HA -0.158 4.522 4.640 0.067 0.000 0.200 301 D C 1.923 178.239 176.300 0.027 0.000 0.992 301 D CA 1.544 55.518 54.000 -0.043 0.000 0.854 301 D CB -1.385 39.413 40.800 -0.004 0.000 0.936 301 D HN 0.730 nan 8.370 nan 0.000 0.462 302 G N 0.392 109.262 108.800 0.115 0.000 2.597 302 G HA2 -0.337 3.663 3.960 0.067 0.000 0.222 302 G HA3 -0.337 3.663 3.960 0.067 0.000 0.222 302 G C 1.305 176.307 174.900 0.170 0.000 1.135 302 G CA 1.168 46.376 45.100 0.181 0.000 0.759 302 G HN 0.466 nan 8.290 nan 0.000 0.595 303 W N 1.667 122.933 121.300 -0.057 0.000 2.580 303 W HA 0.272 4.970 4.660 0.063 0.000 0.287 303 W C 1.580 178.028 176.519 -0.118 0.000 1.175 303 W CA 1.431 58.733 57.345 -0.072 0.000 1.409 303 W CB -0.612 28.802 29.460 -0.076 0.000 1.101 303 W HN 0.542 nan 8.180 nan 0.000 0.558 304 G N 1.310 110.241 108.800 0.219 0.000 2.596 304 G HA2 -0.282 3.718 3.960 0.067 0.000 0.295 304 G HA3 -0.282 3.718 3.960 0.067 0.000 0.295 304 G C 0.635 175.465 174.900 -0.117 0.000 1.240 304 G CA 1.508 46.580 45.100 -0.047 0.000 0.985 304 G HN 1.074 nan 8.290 nan 0.000 0.555 305 A N -0.252 122.291 122.820 -0.462 0.000 2.630 305 A HA 0.562 4.922 4.320 0.067 0.000 0.290 305 A C 0.816 177.751 177.584 -1.081 0.000 1.267 305 A CA 0.549 51.937 52.037 -1.081 0.000 0.950 305 A CB -0.012 18.465 19.000 -0.872 0.000 1.144 305 A HN 0.562 nan 8.150 nan 0.000 0.527 306 Q N 0.745 120.272 119.800 -0.454 0.000 2.286 306 Q HA 0.086 4.466 4.340 0.067 0.000 0.267 306 Q C -0.011 175.985 176.000 -0.005 0.000 1.028 306 Q CA 0.138 55.817 55.803 -0.207 0.000 0.901 306 Q CB 0.654 29.322 28.738 -0.117 0.000 1.183 306 Q HN 0.552 nan 8.270 nan 0.000 0.392 307 E N 0.872 121.159 120.200 0.145 0.000 2.502 307 E HA -0.074 4.316 4.350 0.067 0.000 0.194 307 E C 1.243 178.026 176.600 0.304 0.000 1.062 307 E CA 0.548 57.233 56.400 0.474 0.000 0.867 307 E CB 0.301 30.253 29.700 0.420 0.000 0.888 307 E HN 0.565 nan 8.360 nan 0.000 0.510 308 S N -0.101 115.662 115.700 0.105 0.000 2.593 308 S HA 0.109 4.619 4.470 0.067 0.000 0.217 308 S C 1.686 176.231 174.600 -0.091 0.000 0.966 308 S CA -0.102 58.110 58.200 0.021 0.000 0.914 308 S CB -0.123 63.075 63.200 -0.005 0.000 0.776 308 S HN 0.157 nan 8.310 nan 0.000 0.523 309 I N 0.770 121.243 120.570 -0.163 0.000 2.628 309 I HA 0.040 4.250 4.170 0.067 0.000 0.255 309 I C 1.752 177.627 176.117 -0.403 0.000 1.119 309 I CA 0.502 61.574 61.300 -0.380 0.000 1.448 309 I CB 0.001 37.564 38.000 -0.728 0.000 1.133 309 I HN 0.173 nan 8.210 nan 0.000 0.438 310 V N 0.703 120.442 119.914 -0.290 0.000 3.380 310 V HA -0.090 4.070 4.120 0.067 0.000 0.268 310 V C 1.228 177.085 176.094 -0.395 0.000 1.168 310 V CA 0.416 62.531 62.300 -0.307 0.000 1.156 310 V CB -1.010 30.698 31.823 -0.191 0.000 0.785 310 V HN 0.283 nan 8.190 nan 0.000 0.487 311 K N 1.646 121.864 120.400 -0.304 0.000 2.419 311 K HA 0.272 4.632 4.320 0.067 0.000 0.282 311 K C 1.113 177.580 176.600 -0.222 0.000 1.056 311 K CA 0.976 57.109 56.287 -0.257 0.000 1.035 311 K CB -0.213 32.243 32.500 -0.072 0.000 0.921 311 K HN 0.441 nan 8.250 nan 0.000 0.472 312 G N 2.511 111.170 108.800 -0.235 0.000 2.179 312 G HA2 -0.193 3.807 3.960 0.067 0.000 0.220 312 G HA3 -0.193 3.807 3.960 0.067 0.000 0.220 312 G C 0.057 174.820 174.900 -0.228 0.000 0.990 312 G CA 0.108 45.099 45.100 -0.182 0.000 0.646 312 G HN 0.586 nan 8.290 nan 0.000 0.517 313 S N -0.348 115.157 115.700 -0.324 0.000 2.952 313 S HA 0.243 4.753 4.470 0.067 0.000 0.238 313 S C 0.911 175.248 174.600 -0.438 0.000 0.780 313 S CA 0.285 58.257 58.200 -0.380 0.000 1.150 313 S CB 0.445 63.521 63.200 -0.207 0.000 1.320 313 S HN 0.227 nan 8.310 nan 0.000 0.540 314 E N 1.823 121.729 120.200 -0.491 0.000 2.279 314 E HA -0.254 4.136 4.350 0.067 0.000 0.205 314 E C 1.453 177.990 176.600 -0.105 0.000 1.028 314 E CA 2.315 58.481 56.400 -0.390 0.000 0.830 314 E CB -0.328 29.162 29.700 -0.350 0.000 0.736 314 E HN 0.918 nan 8.360 nan 0.000 0.478 315 H N -3.044 116.058 119.070 0.054 0.000 2.460 315 H HA 0.228 4.823 4.556 0.065 0.000 0.297 315 H C 1.811 177.264 175.328 0.209 0.000 1.023 315 H CA 0.375 56.499 56.048 0.126 0.000 1.321 315 H CB -0.649 29.136 29.762 0.039 0.000 1.455 315 H HN -0.015 nan 8.280 nan 0.000 0.539 316 V N 0.863 121.009 119.914 0.386 0.000 2.982 316 V HA -0.129 4.031 4.120 0.067 0.000 0.265 316 V C 2.166 178.576 176.094 0.527 0.000 1.122 316 V CA 1.720 64.276 62.300 0.426 0.000 1.143 316 V CB -0.971 31.056 31.823 0.341 0.000 0.726 316 V HN 0.771 nan 8.190 nan 0.000 0.507 317 A N -2.207 120.873 122.820 0.433 0.000 2.382 317 A HA 0.245 4.605 4.320 0.067 0.000 0.228 317 A C 0.795 178.655 177.584 0.460 0.000 1.217 317 A CA -0.377 52.015 52.037 0.591 0.000 0.923 317 A CB -0.168 19.075 19.000 0.405 0.000 0.979 317 A HN 0.448 nan 8.150 nan 0.000 0.515 318 Y N 0.933 121.375 120.300 0.237 0.000 2.812 318 Y HA 0.236 4.826 4.550 0.065 0.000 0.348 318 Y C 1.414 177.395 175.900 0.134 0.000 1.274 318 Y CA 1.204 59.397 58.100 0.154 0.000 1.489 318 Y CB 0.251 38.801 38.460 0.149 0.000 1.348 318 Y HN 0.593 nan 8.280 nan 0.000 0.646 319 G N 2.716 110.927 108.800 -0.981 0.000 2.379 319 G HA2 -0.088 3.912 3.960 0.067 0.000 0.297 319 G HA3 -0.088 3.912 3.960 0.067 0.000 0.297 319 G C -0.084 174.658 174.900 -0.262 0.000 1.004 319 G CA 0.396 45.092 45.100 -0.673 0.000 0.921 319 G HN 1.156 nan 8.290 nan 0.000 0.511 320 A N -0.873 121.831 122.820 -0.193 0.000 2.269 320 A HA 0.896 5.256 4.320 0.067 0.000 0.327 320 A C 0.087 177.547 177.584 -0.207 0.000 1.112 320 A CA -0.725 51.244 52.037 -0.114 0.000 0.865 320 A CB 1.165 20.178 19.000 0.022 0.000 1.227 320 A HN 0.710 nan 8.150 nan 0.000 0.498 321 I N 1.211 121.658 120.570 -0.205 0.000 2.439 321 I HA 0.393 4.603 4.170 0.067 0.000 0.285 321 I C -0.319 175.655 176.117 -0.238 0.000 1.021 321 I CA -0.198 61.002 61.300 -0.168 0.000 1.091 321 I CB 2.241 40.189 38.000 -0.087 0.000 1.242 321 I HN 0.794 nan 8.210 nan 0.000 0.439 322 T N 4.580 119.024 114.554 -0.183 0.000 2.876 322 T HA 0.703 5.093 4.350 0.067 0.000 0.289 322 T C -0.565 174.077 174.700 -0.096 0.000 1.014 322 T CA -0.811 61.122 62.100 -0.279 0.000 0.986 322 T CB 1.889 70.455 68.868 -0.504 0.000 1.021 322 T HN 0.260 nan 8.240 nan 0.000 0.458 323 L N 1.386 122.521 121.223 -0.145 0.000 2.352 323 L HA 0.876 5.256 4.340 0.067 0.000 0.269 323 L C 0.069 176.869 176.870 -0.116 0.000 1.034 323 L CA -0.805 53.998 54.840 -0.061 0.000 0.806 323 L CB 1.727 43.734 42.059 -0.087 0.000 1.244 323 L HN 0.791 nan 8.230 nan 0.000 0.447 324 E N 0.682 120.854 120.200 -0.047 0.000 2.449 324 E HA 0.506 4.896 4.350 0.067 0.000 0.278 324 E C -1.514 175.156 176.600 0.117 0.000 0.992 324 E CA -0.629 55.724 56.400 -0.079 0.000 0.807 324 E CB 1.546 31.025 29.700 -0.368 0.000 1.350 324 E HN 0.353 nan 8.360 nan 0.000 0.462 325 L N 1.311 122.570 121.223 0.061 0.000 2.418 325 L HA 0.591 4.971 4.340 0.067 0.000 0.265 325 L C 0.166 177.146 176.870 0.184 0.000 1.143 325 L CA -0.868 54.001 54.840 0.047 0.000 0.809 325 L CB 1.041 43.035 42.059 -0.108 0.000 1.124 325 L HN 0.683 nan 8.230 nan 0.000 0.456 326 A N 2.432 125.359 122.820 0.178 0.000 2.444 326 A HA 0.441 4.802 4.320 0.067 0.000 0.287 326 A C 0.126 177.825 177.584 0.191 0.000 1.195 326 A CA -0.079 52.087 52.037 0.215 0.000 0.858 326 A CB -0.344 18.760 19.000 0.173 0.000 1.117 326 A HN 0.701 nan 8.150 nan 0.000 0.521 327 S N 2.534 118.361 115.700 0.211 0.000 2.541 327 S HA 0.598 5.109 4.470 0.067 0.000 0.271 327 S C -0.973 173.781 174.600 0.258 0.000 1.133 327 S CA -0.840 57.396 58.200 0.061 0.000 0.876 327 S CB 0.850 64.069 63.200 0.032 0.000 1.105 327 S HN 0.716 nan 8.310 nan 0.000 0.470 328 H N 2.346 121.385 119.070 -0.052 0.000 2.551 328 H HA 0.432 5.028 4.556 0.067 0.000 0.321 328 H C -2.305 173.009 175.328 -0.023 0.000 1.028 328 H CA -2.126 53.908 56.048 -0.022 0.000 1.215 328 H CB 1.000 30.744 29.762 -0.030 0.000 1.414 328 H HN 0.531 nan 8.280 nan 0.000 0.480 329 P HA -0.140 nan 4.420 nan 0.000 0.265 329 P C -0.001 177.351 177.300 0.085 0.000 1.167 329 P CA 0.141 63.289 63.100 0.079 0.000 0.760 329 P CB 0.974 32.716 31.700 0.070 0.000 0.783 330 V N 5.750 125.714 119.914 0.083 0.000 2.338 330 V HA 0.046 4.206 4.120 0.067 0.000 0.255 330 V C 2.129 178.287 176.094 0.107 0.000 1.082 330 V CA -0.217 62.148 62.300 0.107 0.000 0.951 330 V CB 0.172 32.055 31.823 0.100 0.000 1.102 330 V HN 0.555 nan 8.190 nan 0.000 0.489 331 R N 3.170 123.729 120.500 0.099 0.000 2.168 331 R HA -0.268 4.113 4.340 0.067 0.000 0.242 331 R C 2.086 178.407 176.300 0.034 0.000 1.123 331 R CA 2.154 58.300 56.100 0.076 0.000 0.928 331 R CB -0.276 30.073 30.300 0.082 0.000 0.873 331 R HN 0.722 nan 8.270 nan 0.000 0.434 332 Q N -0.500 119.299 119.800 -0.003 0.000 2.112 332 Q HA -0.160 4.221 4.340 0.067 0.000 0.206 332 Q C 1.855 177.678 176.000 -0.295 0.000 0.987 332 Q CA 1.751 57.502 55.803 -0.087 0.000 0.858 332 Q CB -0.576 28.120 28.738 -0.070 0.000 0.905 332 Q HN 0.342 nan 8.270 nan 0.000 0.420 333 F N 1.611 121.163 119.950 -0.664 0.000 2.120 333 F HA -0.294 4.273 4.527 0.067 0.000 0.300 333 F C 1.542 177.217 175.800 -0.209 0.000 1.095 333 F CA 1.675 59.203 58.000 -0.786 0.000 1.249 333 F CB -0.263 38.401 39.000 -0.559 0.000 0.995 333 F HN 0.078 nan 8.300 nan 0.000 0.480 334 D N 0.139 120.509 120.400 -0.050 0.000 2.108 334 D HA -0.249 4.431 4.640 0.067 0.000 0.190 334 D C 2.487 178.768 176.300 -0.031 0.000 0.995 334 D CA 1.434 55.481 54.000 0.078 0.000 0.834 334 D CB -0.494 40.402 40.800 0.160 0.000 0.967 334 D HN 0.227 nan 8.370 nan 0.000 0.446 335 R N -0.119 120.364 120.500 -0.027 0.000 2.091 335 R HA -0.205 4.175 4.340 0.067 0.000 0.238 335 R C 2.381 178.639 176.300 -0.069 0.000 1.136 335 R CA 1.122 57.211 56.100 -0.018 0.000 0.959 335 R CB -0.662 29.648 30.300 0.017 0.000 0.856 335 R HN 0.296 nan 8.270 nan 0.000 0.437 336 Y N 0.448 120.585 120.300 -0.272 0.000 2.070 336 Y HA -0.280 4.310 4.550 0.067 0.000 0.280 336 Y C 2.006 177.721 175.900 -0.308 0.000 1.148 336 Y CA 1.804 59.728 58.100 -0.293 0.000 1.125 336 Y CB -1.049 37.137 38.460 -0.458 0.000 0.975 336 Y HN 0.053 nan 8.280 nan 0.000 0.492 337 F N 1.538 120.819 119.950 -1.116 0.000 2.102 337 F HA -0.218 4.350 4.527 0.067 0.000 0.298 337 F C 2.336 177.755 175.800 -0.634 0.000 1.105 337 F CA 2.262 59.591 58.000 -1.117 0.000 1.239 337 F CB -0.858 37.357 39.000 -1.308 0.000 0.991 337 F HN 0.213 nan 8.300 nan 0.000 0.474 338 Q N -0.546 118.975 119.800 -0.466 0.000 2.368 338 Q HA -0.156 4.224 4.340 0.067 0.000 0.210 338 Q C 2.072 177.949 176.000 -0.204 0.000 0.982 338 Q CA 1.386 57.010 55.803 -0.299 0.000 0.884 338 Q CB -0.463 28.248 28.738 -0.046 0.000 0.933 338 Q HN 0.522 nan 8.270 nan 0.000 0.460 339 S N -0.610 114.948 115.700 -0.237 0.000 2.593 339 S HA 0.113 4.623 4.470 0.067 0.000 0.217 339 S C 0.676 175.176 174.600 -0.167 0.000 0.966 339 S CA -0.310 57.806 58.200 -0.141 0.000 0.914 339 S CB -0.003 63.145 63.200 -0.085 0.000 0.776 339 S HN 0.129 nan 8.310 nan 0.000 0.523 340 L N 3.118 124.179 121.223 -0.270 0.000 2.418 340 L HA 0.511 4.891 4.340 0.067 0.000 0.265 340 L C 0.230 177.123 176.870 0.039 0.000 1.143 340 L CA -0.513 54.176 54.840 -0.251 0.000 0.809 340 L CB 0.529 42.335 42.059 -0.420 0.000 1.124 340 L HN 0.530 nan 8.230 nan 0.000 0.456 341 N N 0.587 119.223 118.700 -0.107 0.000 3.171 341 N HA 0.122 4.903 4.740 0.067 0.000 0.239 341 N C -2.806 172.416 175.510 -0.480 0.000 1.275 341 N CA -1.255 51.622 53.050 -0.289 0.000 0.920 341 N CB 1.961 40.329 38.487 -0.197 0.000 1.554 341 N HN 0.164 nan 8.380 nan 0.000 0.504 342 P HA -0.162 nan 4.420 nan 0.000 0.224 342 P C 0.316 177.139 177.300 -0.795 0.000 1.142 342 P CA 1.325 63.977 63.100 -0.746 0.000 0.778 342 P CB -0.165 30.891 31.700 -1.074 0.000 0.764 343 Y N 0.566 120.607 120.300 -0.432 0.000 2.497 343 Y HA 0.053 4.643 4.550 0.067 0.000 0.265 343 Y C 1.969 177.693 175.900 -0.293 0.000 1.111 343 Y CA 0.661 58.582 58.100 -0.298 0.000 1.288 343 Y CB -0.496 37.846 38.460 -0.196 0.000 1.082 343 Y HN 0.152 nan 8.280 nan 0.000 0.536 344 N N -2.184 116.372 118.700 -0.240 0.000 2.166 344 N HA 0.013 4.793 4.740 0.067 0.000 0.213 344 N C -0.355 174.983 175.510 -0.287 0.000 1.222 344 N CA 0.047 52.990 53.050 -0.178 0.000 0.900 344 N CB -0.069 38.364 38.487 -0.090 0.000 1.055 344 N HN -0.104 nan 8.380 nan 0.000 0.515 345 N N 0.809 119.204 118.700 -0.508 0.000 2.955 345 N HA 0.106 4.887 4.740 0.067 0.000 0.242 345 N C -0.401 174.848 175.510 -0.435 0.000 1.123 345 N CA -0.077 52.660 53.050 -0.523 0.000 0.949 345 N CB -0.001 37.855 38.487 -1.052 0.000 1.214 345 N HN 0.252 nan 8.380 nan 0.000 0.504 346 H N 1.263 120.258 119.070 -0.125 0.000 2.582 346 H HA 0.079 4.676 4.556 0.067 0.000 0.269 346 H C 1.432 176.725 175.328 -0.059 0.000 0.962 346 H CA 0.474 56.475 56.048 -0.078 0.000 1.230 346 H CB 0.889 30.614 29.762 -0.062 0.000 1.445 346 H HN 0.582 nan 8.280 nan 0.000 0.528 347 R N 0.712 121.242 120.500 0.049 0.000 2.236 347 R HA -0.019 4.361 4.340 0.067 0.000 0.208 347 R C 0.420 176.736 176.300 0.026 0.000 1.036 347 R CA 0.464 56.584 56.100 0.033 0.000 1.001 347 R CB -0.017 30.308 30.300 0.041 0.000 0.896 347 R HN -0.088 nan 8.270 nan 0.000 0.464 348 N N 2.554 121.274 118.700 0.034 0.000 2.801 348 N HA 0.118 4.898 4.740 0.067 0.000 0.235 348 N C -1.752 173.801 175.510 0.073 0.000 1.069 348 N CA -2.614 50.510 53.050 0.123 0.000 0.946 348 N CB 1.320 39.933 38.487 0.209 0.000 1.212 348 N HN -0.009 nan 8.380 nan 0.000 0.509 349 P HA -0.129 nan 4.420 nan 0.000 0.220 349 P C 0.832 177.979 177.300 -0.254 0.000 1.144 349 P CA 1.227 64.125 63.100 -0.338 0.000 0.800 349 P CB 0.088 31.384 31.700 -0.673 0.000 0.772 350 W N -2.205 119.191 121.300 0.161 0.000 2.863 350 W HA 0.109 4.810 4.660 0.068 0.000 0.258 350 W C 1.985 178.640 176.519 0.227 0.000 1.298 350 W CA -0.391 57.051 57.345 0.163 0.000 1.451 350 W CB -1.218 28.319 29.460 0.129 0.000 1.107 350 W HN -0.104 nan 8.180 nan 0.000 0.641 351 F N 2.042 122.175 119.950 0.304 0.000 2.091 351 F HA -0.280 4.287 4.527 0.067 0.000 0.299 351 F C 2.452 178.460 175.800 0.347 0.000 1.103 351 F CA 2.004 60.205 58.000 0.335 0.000 1.228 351 F CB -0.331 38.780 39.000 0.184 0.000 0.984 351 F HN -0.237 nan 8.300 nan 0.000 0.477 352 R N 0.155 120.814 120.500 0.264 0.000 2.082 352 R HA -0.200 4.180 4.340 0.067 0.000 0.234 352 R C 2.002 178.388 176.300 0.143 0.000 1.136 352 R CA 1.867 58.050 56.100 0.139 0.000 0.935 352 R CB -1.043 29.303 30.300 0.077 0.000 0.842 352 R HN 0.353 nan 8.270 nan 0.000 0.430 353 D N 0.187 120.684 120.400 0.162 0.000 2.190 353 D HA -0.200 4.480 4.640 0.067 0.000 0.200 353 D C 1.724 178.104 176.300 0.134 0.000 0.992 353 D CA 1.244 55.332 54.000 0.147 0.000 0.854 353 D CB -0.146 40.767 40.800 0.188 0.000 0.936 353 D HN 0.147 nan 8.370 nan 0.000 0.462 354 F N 0.789 120.732 119.950 -0.012 0.000 2.128 354 F HA -0.123 4.444 4.527 0.066 0.000 0.295 354 F C 2.185 177.847 175.800 -0.230 0.000 1.100 354 F CA 1.040 58.961 58.000 -0.131 0.000 1.260 354 F CB -0.527 38.357 39.000 -0.193 0.000 1.009 354 F HN 0.015 nan 8.300 nan 0.000 0.476 355 W N 1.916 122.809 121.300 -0.679 0.000 2.353 355 W HA -0.211 4.490 4.660 0.067 0.000 0.319 355 W C 2.160 178.438 176.519 -0.402 0.000 1.207 355 W CA 2.401 59.315 57.345 -0.718 0.000 1.291 355 W CB -0.649 28.595 29.460 -0.361 0.000 1.159 355 W HN 0.175 nan 8.180 nan 0.000 0.478 356 E N -0.219 120.005 120.200 0.040 0.000 2.160 356 E HA -0.325 4.065 4.350 0.067 0.000 0.195 356 E C 2.131 178.657 176.600 -0.123 0.000 0.991 356 E CA 1.641 58.051 56.400 0.018 0.000 0.810 356 E CB -0.427 29.309 29.700 0.059 0.000 0.742 356 E HN 0.429 nan 8.360 nan 0.000 0.466 357 Q N 0.970 120.655 119.800 -0.193 0.000 2.096 357 Q HA -0.145 4.235 4.340 0.067 0.000 0.197 357 Q C 2.150 177.947 176.000 -0.338 0.000 0.964 357 Q CA 1.036 56.717 55.803 -0.203 0.000 0.838 357 Q CB 0.115 28.784 28.738 -0.116 0.000 0.906 357 Q HN 0.017 nan 8.270 nan 0.000 0.444 358 K N -0.338 119.676 120.400 -0.644 0.000 2.057 358 K HA -0.102 4.258 4.320 0.067 0.000 0.206 358 K C 1.181 177.304 176.600 -0.794 0.000 1.050 358 K CA 1.178 56.945 56.287 -0.867 0.000 0.935 358 K CB -0.018 31.541 32.500 -1.568 0.000 0.715 358 K HN 0.236 nan 8.250 nan 0.000 0.439 359 F N 0.898 120.548 119.950 -0.501 0.000 2.727 359 F HA 0.134 4.702 4.527 0.067 0.000 0.302 359 F C 0.413 176.076 175.800 -0.229 0.000 1.097 359 F CA -0.454 57.311 58.000 -0.391 0.000 1.330 359 F CB 0.642 39.327 39.000 -0.525 0.000 1.084 359 F HN 0.027 nan 8.300 nan 0.000 0.578 360 Q N -1.545 118.209 119.800 -0.076 0.000 2.460 360 Q HA -0.224 4.156 4.340 0.067 0.000 0.248 360 Q C 1.015 177.007 176.000 -0.014 0.000 0.847 360 Q CA 0.648 56.417 55.803 -0.057 0.000 1.214 360 Q CB -2.517 26.197 28.738 -0.040 0.000 1.523 360 Q HN 0.488 nan 8.270 nan 0.000 0.602 361 c N 0.241 118.857 118.600 0.027 0.000 2.937 361 c HA 0.320 4.930 4.570 0.067 0.000 0.222 361 c C 1.464 175.591 174.090 0.062 0.000 1.864 361 c CA 0.814 57.189 56.329 0.077 0.000 1.620 361 c CB 0.282 42.893 42.510 0.168 0.000 1.887 361 c HN 0.681 nan 8.230 nan 0.000 0.584 362 S N -1.074 114.681 115.700 0.092 0.000 2.715 362 S HA 0.544 5.055 4.470 0.067 0.000 0.290 362 S C -1.809 172.843 174.600 0.086 0.000 1.008 362 S CA -0.602 57.655 58.200 0.096 0.000 0.850 362 S CB 0.041 63.303 63.200 0.103 0.000 1.059 362 S HN 0.523 nan 8.310 nan 0.000 0.455 363 L N 2.881 124.150 121.223 0.076 0.000 2.669 363 L HA 0.558 4.938 4.340 0.067 0.000 0.255 363 L C 0.824 177.718 176.870 0.042 0.000 1.123 363 L CA -0.550 54.321 54.840 0.052 0.000 0.941 363 L CB 0.922 43.003 42.059 0.036 0.000 1.552 363 L HN 0.746 nan 8.230 nan 0.000 0.394 364 Q N -0.143 119.674 119.800 0.028 0.000 2.245 364 Q HA 0.082 4.462 4.340 0.067 0.000 0.201 364 Q C 0.557 176.568 176.000 0.019 0.000 0.955 364 Q CA 0.967 56.782 55.803 0.021 0.000 0.870 364 Q CB 0.008 28.755 28.738 0.016 0.000 0.945 364 Q HN 0.502 nan 8.270 nan 0.000 0.461 365 N N 1.013 119.725 118.700 0.021 0.000 2.623 365 N HA 0.038 4.819 4.740 0.067 0.000 0.263 365 N C 0.133 175.664 175.510 0.034 0.000 1.218 365 N CA -0.026 53.037 53.050 0.021 0.000 0.949 365 N CB 0.422 38.919 38.487 0.016 0.000 1.270 365 N HN 0.090 nan 8.380 nan 0.000 0.507 366 K N -0.213 120.210 120.400 0.039 0.000 2.149 366 K HA 0.398 4.759 4.320 0.067 0.000 0.241 366 K C 0.491 177.112 176.600 0.034 0.000 1.083 366 K CA -0.693 55.630 56.287 0.059 0.000 0.885 366 K CB 1.351 33.905 32.500 0.091 0.000 1.374 366 K HN -0.148 nan 8.250 nan 0.000 0.511 367 R N 0.466 120.986 120.500 0.033 0.000 1.909 367 R HA 0.242 4.622 4.340 0.067 0.000 0.173 367 R C -0.034 176.198 176.300 -0.114 0.000 1.536 367 R CA 0.450 56.523 56.100 -0.045 0.000 1.352 367 R CB -0.647 29.608 30.300 -0.074 0.000 0.888 367 R HN 0.573 nan 8.270 nan 0.000 0.503 368 N N 1.081 119.602 118.700 -0.298 0.000 2.875 368 N HA 0.207 4.987 4.740 0.067 0.000 0.253 368 N C -1.133 174.081 175.510 -0.493 0.000 1.296 368 N CA -0.115 52.771 53.050 -0.274 0.000 0.816 368 N CB 1.498 39.867 38.487 -0.197 0.000 1.504 368 N HN 0.315 nan 8.380 nan 0.000 0.582 369 H N 0.000 119.077 119.070 0.011 0.000 3.220 369 H HA 0.521 5.118 4.556 0.067 0.000 0.299 369 H C 0.022 175.357 175.328 0.011 0.000 1.604 369 H CA -0.425 55.630 56.048 0.010 0.000 1.260 369 H CB 1.494 31.263 29.762 0.011 0.000 1.846 369 H HN 0.162 nan 8.280 nan 0.000 0.632 370 R N 0.904 121.514 120.500 0.184 0.000 2.758 370 R HA 0.213 4.593 4.340 0.067 0.000 0.265 370 R C -0.509 175.832 176.300 0.067 0.000 1.016 370 R CA -0.803 55.351 56.100 0.091 0.000 1.040 370 R CB 0.853 31.193 30.300 0.067 0.000 1.152 370 R HN 0.707 nan 8.270 nan 0.000 0.503 371 Q N 0.486 120.314 119.800 0.047 0.000 2.779 371 Q HA -0.171 4.209 4.340 0.067 0.000 0.160 371 Q C -0.803 175.224 176.000 0.045 0.000 1.477 371 Q CA 0.133 55.958 55.803 0.037 0.000 0.547 371 Q CB 0.070 28.823 28.738 0.026 0.000 0.695 371 Q HN 0.488 nan 8.270 nan 0.000 0.316 372 V N 3.968 123.907 119.914 0.042 0.000 3.546 372 V HA 0.354 4.515 4.120 0.067 0.000 0.296 372 V C 0.136 176.262 176.094 0.052 0.000 1.082 372 V CA 0.092 62.421 62.300 0.049 0.000 1.086 372 V CB 1.616 33.463 31.823 0.041 0.000 1.174 372 V HN 0.916 nan 8.190 nan 0.000 0.464 373 c N 2.586 121.226 118.600 0.067 0.000 2.369 373 c HA 0.438 5.048 4.570 0.067 0.000 0.322 373 c C -0.260 173.872 174.090 0.071 0.000 1.258 373 c CA -0.995 55.380 56.329 0.078 0.000 1.487 373 c CB 0.558 43.151 42.510 0.139 0.000 2.165 373 c HN 1.034 nan 8.230 nan 0.000 0.483 374 D N 2.304 122.728 120.400 0.040 0.000 2.488 374 D HA 0.041 4.721 4.640 0.067 0.000 0.238 374 D C 1.065 177.383 176.300 0.030 0.000 1.138 374 D CA 0.592 54.605 54.000 0.022 0.000 0.873 374 D CB 0.902 41.711 40.800 0.014 0.000 1.183 374 D HN 0.546 nan 8.370 nan 0.000 0.458 375 K N 2.037 122.400 120.400 -0.063 0.000 2.057 375 K HA -0.131 4.230 4.320 0.067 0.000 0.207 375 K C 1.084 177.588 176.600 -0.160 0.000 1.049 375 K CA 0.831 57.037 56.287 -0.135 0.000 0.931 375 K CB -0.117 32.142 32.500 -0.402 0.000 0.714 375 K HN 0.572 nan 8.250 nan 0.000 0.440 376 H N 0.587 119.659 119.070 0.003 0.000 2.689 376 H HA 0.056 4.652 4.556 0.067 0.000 0.290 376 H C -0.146 175.168 175.328 -0.024 0.000 1.089 376 H CA 0.107 56.148 56.048 -0.013 0.000 1.194 376 H CB -0.718 29.025 29.762 -0.031 0.000 1.289 376 H HN 0.006 nan 8.280 nan 0.000 0.616 377 L N 0.873 122.131 121.223 0.058 0.000 2.350 377 L HA 0.498 4.878 4.340 0.067 0.000 0.275 377 L C 0.098 176.988 176.870 0.034 0.000 1.099 377 L CA -0.104 54.653 54.840 -0.138 0.000 0.808 377 L CB 1.028 42.922 42.059 -0.275 0.000 1.149 377 L HN 0.231 nan 8.230 nan 0.000 0.442 378 A N 4.390 127.119 122.820 -0.152 0.000 2.601 378 A HA 0.601 4.961 4.320 0.067 0.000 0.291 378 A C -1.231 176.398 177.584 0.075 0.000 1.075 378 A CA -0.636 51.480 52.037 0.133 0.000 0.671 378 A CB 0.748 19.835 19.000 0.145 0.000 1.277 378 A HN 0.506 nan 8.150 nan 0.000 0.417 379 I N 2.952 123.616 120.570 0.157 0.000 2.308 379 I HA 0.245 4.455 4.170 0.067 0.000 0.293 379 I C -0.226 175.934 176.117 0.071 0.000 1.078 379 I CA -0.060 61.281 61.300 0.068 0.000 1.292 379 I CB 0.121 38.024 38.000 -0.163 0.000 1.423 379 I HN 0.792 nan 8.210 nan 0.000 0.493 380 D N 3.624 124.098 120.400 0.123 0.000 2.712 380 D HA 0.158 4.838 4.640 0.067 0.000 0.252 380 D C 0.739 177.147 176.300 0.179 0.000 1.123 380 D CA -0.471 53.606 54.000 0.128 0.000 1.109 380 D CB 1.048 41.892 40.800 0.074 0.000 1.313 380 D HN 0.347 nan 8.370 nan 0.000 0.629 381 S N -1.243 114.527 115.700 0.116 0.000 2.603 381 S HA -0.088 4.422 4.470 0.067 0.000 0.229 381 S C 1.503 176.128 174.600 0.040 0.000 0.972 381 S CA 0.899 59.142 58.200 0.071 0.000 0.935 381 S CB -0.692 62.531 63.200 0.039 0.000 0.769 381 S HN 0.513 nan 8.310 nan 0.000 0.536 382 S N 1.736 117.469 115.700 0.056 0.000 2.497 382 S HA 0.084 4.594 4.470 0.067 0.000 0.218 382 S C 1.041 175.669 174.600 0.047 0.000 1.023 382 S CA 0.166 58.387 58.200 0.035 0.000 0.913 382 S CB -0.461 62.756 63.200 0.027 0.000 0.800 382 S HN 0.702 nan 8.310 nan 0.000 0.505 383 N N -0.192 118.564 118.700 0.092 0.000 2.197 383 N HA 0.210 4.990 4.740 0.067 0.000 0.228 383 N C -0.568 175.050 175.510 0.180 0.000 1.212 383 N CA -0.634 52.477 53.050 0.102 0.000 0.883 383 N CB -0.024 38.529 38.487 0.111 0.000 1.107 383 N HN 0.556 nan 8.380 nan 0.000 0.519 384 Y N 0.177 120.515 120.300 0.063 0.000 2.401 384 Y HA 0.546 5.136 4.550 0.067 0.000 0.330 384 Y C -1.791 174.172 175.900 0.106 0.000 1.071 384 Y CA -1.314 56.855 58.100 0.115 0.000 1.049 384 Y CB 1.483 40.056 38.460 0.187 0.000 1.239 384 Y HN 0.099 nan 8.280 nan 0.000 0.437 385 E N 5.463 125.393 120.200 -0.450 0.000 2.218 385 E HA 0.233 4.623 4.350 0.067 0.000 0.263 385 E C -1.291 175.076 176.600 -0.388 0.000 0.879 385 E CA -0.944 55.140 56.400 -0.526 0.000 0.762 385 E CB 1.467 31.061 29.700 -0.178 0.000 1.166 385 E HN 0.829 nan 8.360 nan 0.000 0.415 386 Q N 3.916 123.468 119.800 -0.413 0.000 2.247 386 Q HA -0.072 4.308 4.340 0.067 0.000 0.288 386 Q C -0.029 176.003 176.000 0.052 0.000 1.079 386 Q CA 0.134 55.992 55.803 0.091 0.000 0.932 386 Q CB 0.707 29.555 28.738 0.183 0.000 1.133 386 Q HN 0.482 nan 8.270 nan 0.000 0.377 387 E N 2.598 122.839 120.200 0.068 0.000 2.481 387 E HA -0.115 4.275 4.350 0.067 0.000 0.263 387 E C 0.327 176.926 176.600 -0.002 0.000 0.992 387 E CA 0.503 56.901 56.400 -0.002 0.000 0.938 387 E CB 1.205 30.880 29.700 -0.042 0.000 0.933 387 E HN 0.878 nan 8.360 nan 0.000 0.453 388 S N 3.870 119.568 115.700 -0.003 0.000 2.370 388 S HA -0.162 4.348 4.470 0.067 0.000 0.226 388 S C 1.378 176.060 174.600 0.137 0.000 1.033 388 S CA 1.573 59.800 58.200 0.044 0.000 1.011 388 S CB 0.094 63.293 63.200 -0.002 0.000 0.852 388 S HN 0.493 nan 8.310 nan 0.000 0.457 389 K N 0.473 120.955 120.400 0.137 0.000 2.418 389 K HA 0.146 4.506 4.320 0.067 0.000 0.195 389 K C 1.703 178.439 176.600 0.226 0.000 1.035 389 K CA 0.161 56.655 56.287 0.345 0.000 1.003 389 K CB -0.103 32.493 32.500 0.161 0.000 0.793 389 K HN 0.350 nan 8.250 nan 0.000 0.494 390 I N 1.906 122.463 120.570 -0.023 0.000 2.290 390 I HA -0.372 3.838 4.170 0.067 0.000 0.253 390 I C 2.289 178.313 176.117 -0.155 0.000 1.112 390 I CA 1.577 62.747 61.300 -0.217 0.000 1.377 390 I CB -0.769 36.972 38.000 -0.431 0.000 1.060 390 I HN 0.363 nan 8.210 nan 0.000 0.428 391 M N 0.268 119.799 119.600 -0.116 0.000 2.065 391 M HA -0.275 4.246 4.480 0.067 0.000 0.259 391 M C 2.403 178.574 176.300 -0.215 0.000 1.069 391 M CA 2.114 57.285 55.300 -0.217 0.000 1.110 391 M CB -0.282 32.077 32.600 -0.401 0.000 1.328 391 M HN 0.032 nan 8.290 nan 0.000 0.405 392 F N -0.242 119.712 119.950 0.007 0.000 2.161 392 F HA -0.199 4.368 4.527 0.068 0.000 0.300 392 F C 2.241 178.111 175.800 0.117 0.000 1.089 392 F CA 1.181 59.220 58.000 0.065 0.000 1.282 392 F CB -1.260 37.795 39.000 0.091 0.000 1.010 392 F HN -0.018 nan 8.300 nan 0.000 0.485 393 V N -0.180 119.856 119.914 0.203 0.000 2.220 393 V HA -0.293 3.867 4.120 0.067 0.000 0.246 393 V C 2.361 178.556 176.094 0.168 0.000 1.049 393 V CA 1.872 64.224 62.300 0.087 0.000 1.003 393 V CB -0.865 30.861 31.823 -0.162 0.000 0.634 393 V HN 0.183 nan 8.190 nan 0.000 0.444 394 V N 0.687 120.683 119.914 0.137 0.000 2.324 394 V HA -0.304 3.856 4.120 0.067 0.000 0.250 394 V C 2.271 178.556 176.094 0.319 0.000 1.060 394 V CA 2.469 64.927 62.300 0.263 0.000 1.042 394 V CB -1.073 30.920 31.823 0.283 0.000 0.650 394 V HN 0.566 nan 8.190 nan 0.000 0.450 395 N N 0.407 119.220 118.700 0.189 0.000 2.142 395 N HA -0.072 4.708 4.740 0.067 0.000 0.186 395 N C 1.889 177.557 175.510 0.263 0.000 1.023 395 N CA 1.534 54.690 53.050 0.176 0.000 0.852 395 N CB -0.687 37.820 38.487 0.033 0.000 0.998 395 N HN 0.476 nan 8.380 nan 0.000 0.424 396 A N 0.621 123.605 122.820 0.274 0.000 1.873 396 A HA -0.167 4.193 4.320 0.067 0.000 0.218 396 A C 2.406 180.161 177.584 0.284 0.000 1.193 396 A CA 1.894 54.114 52.037 0.305 0.000 0.629 396 A CB -1.041 18.147 19.000 0.314 0.000 0.826 396 A HN 0.111 nan 8.150 nan 0.000 0.447 397 V N -1.809 118.256 119.914 0.252 0.000 2.295 397 V HA -0.278 3.882 4.120 0.067 0.000 0.246 397 V C 2.375 178.539 176.094 0.117 0.000 1.049 397 V CA 2.060 64.456 62.300 0.160 0.000 1.024 397 V CB -1.132 30.771 31.823 0.133 0.000 0.648 397 V HN 0.628 nan 8.190 nan 0.000 0.447 398 Y N 0.700 121.085 120.300 0.141 0.000 2.207 398 Y HA -0.210 4.380 4.550 0.067 0.000 0.287 398 Y C 2.460 178.522 175.900 0.270 0.000 1.156 398 Y CA 1.351 59.549 58.100 0.163 0.000 1.182 398 Y CB -0.878 37.690 38.460 0.179 0.000 0.979 398 Y HN 0.193 nan 8.280 nan 0.000 0.521 399 A N -0.114 122.960 122.820 0.423 0.000 1.834 399 A HA -0.327 4.034 4.320 0.067 0.000 0.216 399 A C 2.261 180.093 177.584 0.412 0.000 1.203 399 A CA 2.202 54.551 52.037 0.521 0.000 0.621 399 A CB -1.085 18.334 19.000 0.697 0.000 0.841 399 A HN 0.407 nan 8.150 nan 0.000 0.446 400 M N 0.022 119.730 119.600 0.179 0.000 2.124 400 M HA -0.273 4.247 4.480 0.067 0.000 0.253 400 M C 2.132 178.388 176.300 -0.073 0.000 1.077 400 M CA 2.270 57.475 55.300 -0.159 0.000 1.085 400 M CB -0.685 31.841 32.600 -0.124 0.000 1.320 400 M HN 0.476 nan 8.290 nan 0.000 0.404 401 A N -1.455 121.346 122.820 -0.032 0.000 1.855 401 A HA -0.206 4.155 4.320 0.067 0.000 0.215 401 A C 2.148 179.721 177.584 -0.019 0.000 1.191 401 A CA 1.871 53.848 52.037 -0.100 0.000 0.613 401 A CB -1.256 17.576 19.000 -0.280 0.000 0.829 401 A HN 0.707 nan 8.150 nan 0.000 0.442 402 H N -0.302 118.824 119.070 0.094 0.000 2.387 402 H HA -0.115 4.481 4.556 0.067 0.000 0.299 402 H C 2.555 177.990 175.328 0.178 0.000 1.099 402 H CA 1.502 57.654 56.048 0.174 0.000 1.315 402 H CB -0.369 29.507 29.762 0.190 0.000 1.380 402 H HN 0.527 nan 8.280 nan 0.000 0.513 403 A N 1.331 124.315 122.820 0.272 0.000 1.841 403 A HA -0.153 4.207 4.320 0.067 0.000 0.216 403 A C 2.775 180.414 177.584 0.092 0.000 1.199 403 A CA 1.361 53.511 52.037 0.189 0.000 0.621 403 A CB -1.035 18.000 19.000 0.058 0.000 0.835 403 A HN 0.286 nan 8.150 nan 0.000 0.445 404 L N -1.492 119.750 121.223 0.032 0.000 2.013 404 L HA -0.285 4.096 4.340 0.067 0.000 0.212 404 L C 2.706 179.620 176.870 0.073 0.000 1.073 404 L CA 2.068 56.922 54.840 0.024 0.000 0.753 404 L CB -0.977 41.077 42.059 -0.008 0.000 0.890 404 L HN 0.650 nan 8.230 nan 0.000 0.432 405 H N 0.569 119.630 119.070 -0.015 0.000 2.394 405 H HA -0.246 4.351 4.556 0.067 0.000 0.297 405 H C 2.255 177.599 175.328 0.028 0.000 1.113 405 H CA 2.186 58.228 56.048 -0.009 0.000 1.277 405 H CB -0.005 29.736 29.762 -0.035 0.000 1.370 405 H HN 0.195 nan 8.280 nan 0.000 0.506 406 K N -0.408 119.985 120.400 -0.011 0.000 2.031 406 K HA -0.142 4.218 4.320 0.067 0.000 0.205 406 K C 2.419 178.980 176.600 -0.065 0.000 1.049 406 K CA 1.316 57.555 56.287 -0.080 0.000 0.939 406 K CB -0.225 32.285 32.500 0.015 0.000 0.717 406 K HN 0.359 nan 8.250 nan 0.000 0.438 407 M N 1.272 120.864 119.600 -0.013 0.000 2.144 407 M HA -0.290 4.230 4.480 0.067 0.000 0.260 407 M C 2.224 178.510 176.300 -0.023 0.000 1.067 407 M CA 2.013 57.308 55.300 -0.008 0.000 1.095 407 M CB -0.144 32.461 32.600 0.009 0.000 1.365 407 M HN 0.223 nan 8.290 nan 0.000 0.406 408 Q N 0.749 120.530 119.800 -0.031 0.000 1.921 408 Q HA -0.216 4.165 4.340 0.067 0.000 0.208 408 Q C 1.884 177.849 176.000 -0.057 0.000 0.994 408 Q CA 2.362 58.147 55.803 -0.029 0.000 0.857 408 Q CB -0.699 28.043 28.738 0.006 0.000 0.925 408 Q HN 0.480 nan 8.270 nan 0.000 0.421 409 R N -0.708 119.717 120.500 -0.125 0.000 2.139 409 R HA -0.110 4.270 4.340 0.067 0.000 0.243 409 R C 2.248 178.509 176.300 -0.065 0.000 1.145 409 R CA 1.795 57.831 56.100 -0.108 0.000 0.976 409 R CB -0.300 29.893 30.300 -0.177 0.000 0.866 409 R HN 0.455 nan 8.270 nan 0.000 0.449 410 T N 0.652 115.171 114.554 -0.059 0.000 2.770 410 T HA -0.019 4.371 4.350 0.067 0.000 0.258 410 T C 1.691 176.379 174.700 -0.020 0.000 1.039 410 T CA 0.752 62.832 62.100 -0.034 0.000 1.143 410 T CB -0.009 68.843 68.868 -0.026 0.000 0.866 410 T HN 0.140 nan 8.240 nan 0.000 0.428 411 L N 0.252 121.465 121.223 -0.017 0.000 2.291 411 L HA 0.088 4.468 4.340 0.067 0.000 0.214 411 L C 0.264 177.130 176.870 -0.007 0.000 1.120 411 L CA 0.522 55.357 54.840 -0.008 0.000 0.799 411 L CB 0.073 42.131 42.059 -0.002 0.000 0.925 411 L HN 0.320 nan 8.230 nan 0.000 0.446 412 c N -0.125 118.468 118.600 -0.012 0.000 3.445 412 c HA 0.221 4.831 4.570 0.067 0.000 0.213 412 c C -0.738 173.346 174.090 -0.009 0.000 1.319 412 c CA -1.103 55.221 56.329 -0.008 0.000 1.402 412 c CB 0.465 42.972 42.510 -0.004 0.000 1.819 412 c HN 0.186 nan 8.230 nan 0.000 0.491 413 P HA -0.226 nan 4.420 nan 0.000 0.216 413 P C 1.409 178.708 177.300 -0.002 0.000 1.153 413 P CA 1.772 64.868 63.100 -0.007 0.000 0.858 413 P CB 0.378 32.075 31.700 -0.006 0.000 0.789 414 Q N 0.110 119.910 119.800 -0.001 0.000 1.921 414 Q HA -0.079 4.301 4.340 0.067 0.000 0.208 414 Q C 1.704 177.705 176.000 0.002 0.000 0.994 414 Q CA 1.810 57.613 55.803 0.001 0.000 0.857 414 Q CB -1.626 27.113 28.738 0.001 0.000 0.925 414 Q HN 0.427 nan 8.270 nan 0.000 0.421 415 T N -1.819 112.736 114.554 0.002 0.000 2.833 415 T HA 0.296 4.686 4.350 0.067 0.000 0.292 415 T C 1.125 175.828 174.700 0.006 0.000 1.031 415 T CA 0.164 62.265 62.100 0.003 0.000 0.937 415 T CB 0.940 69.809 68.868 0.001 0.000 1.256 415 T HN 0.366 nan 8.240 nan 0.000 0.551 416 T N -3.627 110.931 114.554 0.007 0.000 3.003 416 T HA 0.337 4.727 4.350 0.067 0.000 0.261 416 T C 0.452 175.160 174.700 0.013 0.000 1.003 416 T CA -0.451 61.658 62.100 0.015 0.000 0.917 416 T CB -0.051 68.822 68.868 0.009 0.000 1.084 416 T HN 0.506 nan 8.240 nan 0.000 0.522 417 K N 0.754 121.157 120.400 0.005 0.000 2.148 417 K HA 0.464 4.824 4.320 0.067 0.000 0.239 417 K C -0.627 175.976 176.600 0.005 0.000 1.018 417 K CA -1.061 55.227 56.287 0.002 0.000 0.923 417 K CB 0.686 33.185 32.500 -0.002 0.000 1.117 417 K HN -0.009 nan 8.250 nan 0.000 0.477 418 L N 3.702 124.927 121.223 0.003 0.000 2.433 418 L HA 0.052 4.432 4.340 0.067 0.000 0.284 418 L C 0.291 177.163 176.870 0.003 0.000 1.120 418 L CA 0.085 54.928 54.840 0.004 0.000 0.879 418 L CB -1.096 40.965 42.059 0.003 0.000 1.232 418 L HN 0.777 nan 8.230 nan 0.000 0.454 419 c N 2.550 121.152 118.600 0.004 0.000 2.820 419 c HA 0.233 4.843 4.570 0.067 0.000 0.287 419 c C 1.787 175.879 174.090 0.004 0.000 1.664 419 c CA -0.733 55.598 56.329 0.003 0.000 2.071 419 c CB 0.014 42.525 42.510 0.002 0.000 2.008 419 c HN 0.752 nan 8.230 nan 0.000 0.619 420 D N -0.096 120.306 120.400 0.004 0.000 2.194 420 D HA 0.085 4.766 4.640 0.067 0.000 0.204 420 D C 2.279 178.583 176.300 0.007 0.000 0.964 420 D CA 1.521 55.525 54.000 0.006 0.000 0.846 420 D CB -0.387 40.416 40.800 0.005 0.000 0.962 420 D HN 0.694 nan 8.370 nan 0.000 0.490 421 A N 0.342 123.166 122.820 0.006 0.000 1.883 421 A HA -0.167 4.194 4.320 0.067 0.000 0.217 421 A C 1.989 179.579 177.584 0.010 0.000 1.186 421 A CA 1.241 53.283 52.037 0.008 0.000 0.624 421 A CB -0.418 18.585 19.000 0.005 0.000 0.822 421 A HN 0.194 nan 8.150 nan 0.000 0.444 422 M N -1.597 118.008 119.600 0.009 0.000 2.494 422 M HA 0.051 4.571 4.480 0.067 0.000 0.232 422 M C 1.566 177.874 176.300 0.013 0.000 1.137 422 M CA 0.278 55.585 55.300 0.012 0.000 1.012 422 M CB 0.155 32.761 32.600 0.009 0.000 1.567 422 M HN 0.262 nan 8.290 nan 0.000 0.486 423 K N 2.207 122.614 120.400 0.012 0.000 2.059 423 K HA -0.088 4.273 4.320 0.067 0.000 0.212 423 K C 0.666 177.275 176.600 0.016 0.000 1.050 423 K CA 1.156 57.451 56.287 0.012 0.000 0.927 423 K CB -0.203 32.304 32.500 0.011 0.000 0.714 423 K HN 0.517 nan 8.250 nan 0.000 0.447 424 I N -0.646 119.935 120.570 0.018 0.000 2.390 424 I HA 0.298 4.508 4.170 0.067 0.000 0.283 424 I C -0.702 175.431 176.117 0.027 0.000 1.016 424 I CA -0.972 60.342 61.300 0.023 0.000 1.151 424 I CB 1.105 39.119 38.000 0.024 0.000 1.293 424 I HN -0.194 nan 8.210 nan 0.000 0.458 425 L N 4.411 125.652 121.223 0.029 0.000 2.482 425 L HA 0.170 4.550 4.340 0.067 0.000 0.273 425 L C 0.467 177.364 176.870 0.047 0.000 1.228 425 L CA 0.199 55.060 54.840 0.035 0.000 0.827 425 L CB 0.200 42.279 42.059 0.033 0.000 1.099 425 L HN 0.656 nan 8.230 nan 0.000 0.494 426 D N 0.945 121.378 120.400 0.055 0.000 2.493 426 D HA 0.177 4.857 4.640 0.067 0.000 0.235 426 D C 0.982 177.348 176.300 0.110 0.000 1.117 426 D CA -0.078 53.965 54.000 0.072 0.000 0.930 426 D CB 1.299 42.136 40.800 0.061 0.000 1.010 426 D HN 0.604 nan 8.370 nan 0.000 0.514 427 G N 3.723 112.605 108.800 0.137 0.000 2.719 427 G HA2 -0.399 3.601 3.960 0.067 0.000 0.219 427 G HA3 -0.399 3.601 3.960 0.067 0.000 0.219 427 G C 1.438 176.535 174.900 0.327 0.000 1.234 427 G CA 1.282 46.526 45.100 0.239 0.000 0.788 427 G HN 0.546 nan 8.290 nan 0.000 0.619 428 K N -0.067 120.550 120.400 0.361 0.000 2.071 428 K HA -0.278 4.082 4.320 0.067 0.000 0.217 428 K C 2.579 179.262 176.600 0.138 0.000 1.054 428 K CA 2.120 58.549 56.287 0.237 0.000 0.937 428 K CB -0.166 32.458 32.500 0.206 0.000 0.719 428 K HN 0.197 nan 8.250 nan 0.000 0.454 429 K N 0.644 121.116 120.400 0.118 0.000 1.978 429 K HA -0.148 4.212 4.320 0.067 0.000 0.214 429 K C 1.944 178.594 176.600 0.083 0.000 1.049 429 K CA 1.428 57.762 56.287 0.078 0.000 0.939 429 K CB -0.687 31.851 32.500 0.062 0.000 0.721 429 K HN 0.152 nan 8.250 nan 0.000 0.441 430 L N 0.003 121.284 121.223 0.097 0.000 2.089 430 L HA -0.219 4.161 4.340 0.067 0.000 0.213 430 L C 2.028 178.973 176.870 0.125 0.000 1.079 430 L CA 1.813 56.704 54.840 0.084 0.000 0.758 430 L CB -0.663 41.433 42.059 0.062 0.000 0.891 430 L HN 0.369 nan 8.230 nan 0.000 0.433 431 Y N 0.069 120.375 120.300 0.010 0.000 2.457 431 Y HA -0.024 4.566 4.550 0.067 0.000 0.292 431 Y C 1.222 177.104 175.900 -0.031 0.000 1.125 431 Y CA 0.927 59.017 58.100 -0.015 0.000 1.254 431 Y CB 0.183 38.494 38.460 -0.249 0.000 1.012 431 Y HN 0.100 nan 8.280 nan 0.000 0.555 432 K N 0.916 121.289 120.400 -0.045 0.000 2.832 432 K HA 0.127 4.487 4.320 0.067 0.000 0.211 432 K C 0.054 176.625 176.600 -0.050 0.000 1.112 432 K CA 0.355 56.578 56.287 -0.106 0.000 1.108 432 K CB 0.445 32.923 32.500 -0.037 0.000 0.899 432 K HN 0.564 nan 8.250 nan 0.000 0.464 433 E N -1.228 118.961 120.200 -0.018 0.000 2.614 433 E HA -0.002 4.388 4.350 0.067 0.000 0.192 433 E C 0.159 176.815 176.600 0.094 0.000 0.930 433 E CA -0.066 56.350 56.400 0.026 0.000 1.346 433 E CB 0.175 29.898 29.700 0.037 0.000 1.252 433 E HN 0.102 nan 8.360 nan 0.000 0.647 434 Y N 0.695 120.916 120.300 -0.132 0.000 2.576 434 Y HA 0.355 4.945 4.550 0.067 0.000 0.282 434 Y C 1.393 177.201 175.900 -0.153 0.000 1.139 434 Y CA 0.716 58.739 58.100 -0.128 0.000 1.265 434 Y CB -0.220 38.116 38.460 -0.207 0.000 1.376 434 Y HN 0.070 nan 8.280 nan 0.000 0.511 435 L N 0.458 121.357 121.223 -0.540 0.000 2.013 435 L HA -0.260 4.120 4.340 0.067 0.000 0.212 435 L C 1.904 178.687 176.870 -0.145 0.000 1.073 435 L CA 1.613 56.127 54.840 -0.544 0.000 0.753 435 L CB -0.865 40.872 42.059 -0.536 0.000 0.890 435 L HN 0.204 nan 8.230 nan 0.000 0.432 436 L N 0.097 121.247 121.223 -0.121 0.000 2.834 436 L HA -0.111 4.269 4.340 0.067 0.000 0.252 436 L C 0.763 177.624 176.870 -0.015 0.000 1.152 436 L CA 0.147 54.955 54.840 -0.054 0.000 0.898 436 L CB -0.719 41.310 42.059 -0.050 0.000 1.078 436 L HN 0.063 nan 8.230 nan 0.000 0.439 437 K N 1.216 121.629 120.400 0.021 0.000 2.144 437 K HA 0.608 4.968 4.320 0.067 0.000 0.270 437 K C -0.696 175.868 176.600 -0.061 0.000 1.005 437 K CA -0.118 56.188 56.287 0.033 0.000 0.932 437 K CB 0.819 33.409 32.500 0.151 0.000 1.021 437 K HN -0.009 nan 8.250 nan 0.000 0.462 438 I N 4.097 124.606 120.570 -0.102 0.000 2.667 438 I HA 0.200 4.410 4.170 0.067 0.000 0.288 438 I C -1.160 174.823 176.117 -0.224 0.000 1.267 438 I CA -0.643 60.554 61.300 -0.170 0.000 1.055 438 I CB 1.822 39.728 38.000 -0.156 0.000 1.294 438 I HN 0.638 nan 8.210 nan 0.000 0.429 439 Q N 6.849 126.491 119.800 -0.264 0.000 2.522 439 Q HA 0.417 4.798 4.340 0.067 0.000 0.285 439 Q C -2.024 173.863 176.000 -0.188 0.000 0.982 439 Q CA -0.712 54.902 55.803 -0.314 0.000 0.805 439 Q CB 2.287 30.683 28.738 -0.569 0.000 1.457 439 Q HN 0.547 nan 8.270 nan 0.000 0.394 440 F N 2.944 122.778 119.950 -0.193 0.000 2.472 440 F HA 0.100 4.667 4.527 0.067 0.000 0.364 440 F C 1.178 176.863 175.800 -0.192 0.000 1.090 440 F CA -0.072 57.830 58.000 -0.162 0.000 1.188 440 F CB 1.148 40.071 39.000 -0.129 0.000 1.105 440 F HN 0.662 nan 8.300 nan 0.000 0.536 441 T N 2.228 116.806 114.554 0.040 0.000 2.870 441 T HA -0.034 4.356 4.350 0.067 0.000 0.311 441 T C 0.430 174.984 174.700 -0.244 0.000 1.052 441 T CA -0.622 61.409 62.100 -0.116 0.000 1.131 441 T CB 0.415 69.205 68.868 -0.129 0.000 1.082 441 T HN 0.801 nan 8.240 nan 0.000 0.511 442 A N 5.980 128.524 122.820 -0.459 0.000 2.572 442 A HA 0.233 4.593 4.320 0.067 0.000 0.256 442 A C 0.082 177.224 177.584 -0.738 0.000 1.041 442 A CA -0.594 50.873 52.037 -0.949 0.000 0.790 442 A CB -0.613 17.476 19.000 -1.518 0.000 0.947 442 A HN 0.832 nan 8.150 nan 0.000 0.518 443 P HA -0.249 nan 4.420 nan 0.000 0.225 443 P C 0.780 177.998 177.300 -0.135 0.000 1.138 443 P CA 1.466 64.365 63.100 -0.334 0.000 0.784 443 P CB -0.317 31.220 31.700 -0.272 0.000 0.753 444 F N -0.705 119.208 119.950 -0.061 0.000 2.722 444 F HA -0.059 4.508 4.527 0.067 0.000 0.298 444 F C 1.333 177.128 175.800 -0.009 0.000 1.175 444 F CA -0.482 57.526 58.000 0.013 0.000 1.462 444 F CB -0.526 38.515 39.000 0.068 0.000 1.111 444 F HN 0.033 nan 8.300 nan 0.000 0.592 445 N N 1.303 120.044 118.700 0.069 0.000 2.408 445 N HA 0.173 4.953 4.740 0.067 0.000 0.280 445 N C -1.405 174.085 175.510 -0.033 0.000 1.002 445 N CA -2.110 50.945 53.050 0.008 0.000 0.907 445 N CB 1.339 39.786 38.487 -0.067 0.000 1.161 445 N HN -0.271 nan 8.380 nan 0.000 0.488 446 P HA -0.119 nan 4.420 nan 0.000 0.210 446 P C -0.211 177.043 177.300 -0.077 0.000 1.191 446 P CA 1.064 64.149 63.100 -0.026 0.000 0.917 446 P CB -0.346 31.355 31.700 0.002 0.000 0.778 447 N N -0.216 118.448 118.700 -0.060 0.000 2.255 447 N HA 0.037 4.817 4.740 0.067 0.000 0.253 447 N C 0.697 176.087 175.510 -0.199 0.000 1.313 447 N CA 0.093 53.088 53.050 -0.092 0.000 0.912 447 N CB 0.279 38.748 38.487 -0.030 0.000 1.145 447 N HN 0.031 nan 8.380 nan 0.000 0.511 448 K N -2.985 117.288 120.400 -0.211 0.000 2.620 448 K HA 0.192 4.553 4.320 0.067 0.000 0.208 448 K C 0.288 176.847 176.600 -0.068 0.000 1.582 448 K CA 0.153 56.221 56.287 -0.365 0.000 1.083 448 K CB 0.808 32.933 32.500 -0.626 0.000 1.420 448 K HN 0.594 nan 8.250 nan 0.000 0.582 449 G N 1.101 109.884 108.800 -0.029 0.000 3.161 449 G HA2 0.457 4.457 3.960 0.067 0.000 0.293 449 G HA3 0.457 4.457 3.960 0.067 0.000 0.293 449 G C 0.227 175.142 174.900 0.026 0.000 0.893 449 G CA 0.141 45.256 45.100 0.025 0.000 1.756 449 G HN 0.201 nan 8.290 nan 0.000 0.549 450 A N 2.348 125.189 122.820 0.035 0.000 2.446 450 A HA 0.396 4.756 4.320 0.067 0.000 0.218 450 A C 0.555 178.149 177.584 0.017 0.000 1.200 450 A CA 0.455 52.511 52.037 0.031 0.000 1.259 450 A CB -0.213 18.818 19.000 0.051 0.000 1.136 450 A HN 0.576 nan 8.150 nan 0.000 0.450 451 D N 0.831 121.255 120.400 0.040 0.000 2.837 451 D HA -0.172 4.508 4.640 0.067 0.000 0.230 451 D C 0.610 176.915 176.300 0.008 0.000 1.152 451 D CA 1.212 55.231 54.000 0.032 0.000 0.736 451 D CB -1.131 39.678 40.800 0.016 0.000 1.084 451 D HN 0.893 nan 8.370 nan 0.000 0.429 452 S N 0.145 115.858 115.700 0.020 0.000 3.544 452 S HA 0.331 4.841 4.470 0.067 0.000 0.227 452 S C 0.774 175.405 174.600 0.052 0.000 1.387 452 S CA -0.583 57.596 58.200 -0.036 0.000 1.182 452 S CB -0.799 62.349 63.200 -0.087 0.000 1.243 452 S HN 0.458 nan 8.310 nan 0.000 0.467 453 I N -0.964 119.621 120.570 0.025 0.000 2.498 453 I HA 0.758 4.968 4.170 0.067 0.000 0.290 453 I C -0.284 175.763 176.117 -0.116 0.000 1.032 453 I CA -1.593 59.703 61.300 -0.006 0.000 1.073 453 I CB 2.214 40.169 38.000 -0.075 0.000 1.251 453 I HN 0.084 nan 8.210 nan 0.000 0.426 454 V N 4.769 124.588 119.914 -0.159 0.000 2.583 454 V HA 0.736 4.896 4.120 0.067 0.000 0.287 454 V C -0.224 175.656 176.094 -0.357 0.000 1.051 454 V CA 0.202 62.349 62.300 -0.256 0.000 1.010 454 V CB 0.891 32.582 31.823 -0.221 0.000 0.988 454 V HN 1.147 nan 8.190 nan 0.000 0.478 455 K N 3.875 123.956 120.400 -0.531 0.000 2.680 455 K HA 0.635 4.996 4.320 0.067 0.000 0.295 455 K C -1.827 174.312 176.600 -0.768 0.000 1.052 455 K CA -0.929 55.029 56.287 -0.549 0.000 0.863 455 K CB 1.320 33.671 32.500 -0.249 0.000 1.549 455 K HN 0.489 nan 8.250 nan 0.000 0.391 456 F N 0.412 120.283 119.950 -0.132 0.000 2.588 456 F HA 0.376 4.943 4.527 0.066 0.000 0.314 456 F C -0.014 175.746 175.800 -0.066 0.000 1.069 456 F CA -0.815 57.118 58.000 -0.110 0.000 0.931 456 F CB 1.697 40.573 39.000 -0.208 0.000 1.260 456 F HN 0.437 nan 8.300 nan 0.000 0.465 457 D N -0.353 120.165 120.400 0.196 0.000 2.398 457 D HA 0.103 4.783 4.640 0.067 0.000 0.264 457 D C 1.326 177.652 176.300 0.043 0.000 1.263 457 D CA 0.246 54.336 54.000 0.150 0.000 1.037 457 D CB 0.418 41.401 40.800 0.306 0.000 1.101 457 D HN 0.655 nan 8.370 nan 0.000 0.551 458 T N -2.227 112.251 114.554 -0.128 0.000 3.163 458 T HA -0.013 4.377 4.350 0.067 0.000 0.260 458 T C 1.238 175.652 174.700 -0.477 0.000 1.156 458 T CA 0.653 62.538 62.100 -0.358 0.000 1.072 458 T CB -0.395 68.151 68.868 -0.537 0.000 0.937 458 T HN 0.248 nan 8.240 nan 0.000 0.528 459 F N 0.721 120.704 119.950 0.054 0.000 2.724 459 F HA 0.508 5.076 4.527 0.068 0.000 0.306 459 F C 1.887 177.751 175.800 0.107 0.000 1.100 459 F CA -0.336 57.710 58.000 0.077 0.000 1.255 459 F CB 0.188 39.232 39.000 0.074 0.000 1.072 459 F HN 0.281 nan 8.300 nan 0.000 0.589 460 G N 1.248 110.188 108.800 0.232 0.000 2.132 460 G HA2 -0.238 3.762 3.960 0.067 0.000 0.228 460 G HA3 -0.238 3.762 3.960 0.067 0.000 0.228 460 G C -0.498 174.583 174.900 0.302 0.000 1.000 460 G CA 0.262 45.450 45.100 0.147 0.000 0.693 460 G HN 0.390 nan 8.290 nan 0.000 0.515 461 D N -0.317 120.280 120.400 0.327 0.000 2.569 461 D HA 0.759 5.439 4.640 0.067 0.000 0.266 461 D C 0.994 177.419 176.300 0.208 0.000 1.164 461 D CA -0.096 54.064 54.000 0.266 0.000 1.071 461 D CB 0.399 41.299 40.800 0.166 0.000 1.183 461 D HN 0.582 nan 8.370 nan 0.000 0.613 462 G N -1.267 107.603 108.800 0.117 0.000 2.795 462 G HA2 0.490 4.490 3.960 0.067 0.000 0.267 462 G HA3 0.490 4.490 3.960 0.067 0.000 0.267 462 G C -0.316 174.600 174.900 0.025 0.000 1.362 462 G CA -0.887 44.248 45.100 0.058 0.000 1.048 462 G HN 0.257 nan 8.290 nan 0.000 0.547 463 M N 1.289 120.910 119.600 0.035 0.000 2.162 463 M HA 0.255 4.775 4.480 0.067 0.000 0.356 463 M C 0.967 177.305 176.300 0.064 0.000 1.303 463 M CA -0.711 54.630 55.300 0.068 0.000 1.116 463 M CB 0.535 33.176 32.600 0.069 0.000 1.632 463 M HN 0.493 nan 8.290 nan 0.000 0.469 464 G N 4.980 113.891 108.800 0.186 0.000 2.916 464 G HA2 0.216 4.216 3.960 0.067 0.000 0.280 464 G HA3 0.216 4.216 3.960 0.067 0.000 0.280 464 G C 0.156 175.268 174.900 0.354 0.000 0.758 464 G CA -0.411 44.865 45.100 0.295 0.000 1.993 464 G HN 0.448 nan 8.290 nan 0.000 0.564 465 R N 1.509 121.998 120.500 -0.019 0.000 2.337 465 R HA 0.360 4.740 4.340 0.067 0.000 0.319 465 R C -1.239 175.045 176.300 -0.028 0.000 0.954 465 R CA -0.597 55.600 56.100 0.163 0.000 0.840 465 R CB 1.265 31.652 30.300 0.145 0.000 1.164 465 R HN 0.441 nan 8.270 nan 0.000 0.472 466 Y N 0.468 121.014 120.300 0.409 0.000 2.549 466 Y HA 0.426 5.017 4.550 0.069 0.000 0.339 466 Y C 0.545 176.663 175.900 0.362 0.000 1.053 466 Y CA -1.098 57.185 58.100 0.305 0.000 1.105 466 Y CB 1.556 40.134 38.460 0.197 0.000 1.258 466 Y HN 0.279 nan 8.280 nan 0.000 0.478 467 N N 0.491 119.483 118.700 0.487 0.000 2.372 467 N HA 0.459 5.239 4.740 0.067 0.000 0.291 467 N C -1.318 174.522 175.510 0.550 0.000 1.024 467 N CA -0.528 52.840 53.050 0.530 0.000 0.873 467 N CB 2.260 41.138 38.487 0.650 0.000 1.206 467 N HN 0.302 nan 8.380 nan 0.000 0.486 468 V N 2.948 123.138 119.914 0.461 0.000 2.465 468 V HA 0.446 4.606 4.120 0.067 0.000 0.279 468 V C -0.283 176.075 176.094 0.441 0.000 1.045 468 V CA -0.252 62.272 62.300 0.374 0.000 0.938 468 V CB -0.058 31.896 31.823 0.219 0.000 0.986 468 V HN 0.398 nan 8.190 nan 0.000 0.467 469 F N 2.524 122.499 119.950 0.042 0.000 2.579 469 F HA 0.508 5.075 4.527 0.066 0.000 0.324 469 F C 0.258 176.034 175.800 -0.041 0.000 1.058 469 F CA -1.236 56.791 58.000 0.045 0.000 0.944 469 F CB 1.886 40.970 39.000 0.141 0.000 1.245 469 F HN 0.490 nan 8.300 nan 0.000 0.477 470 N N 1.862 120.585 118.700 0.039 0.000 2.410 470 N HA 0.391 5.171 4.740 0.067 0.000 0.287 470 N C -1.945 173.458 175.510 -0.178 0.000 1.044 470 N CA -0.647 52.311 53.050 -0.153 0.000 0.881 470 N CB 1.508 39.821 38.487 -0.290 0.000 1.405 470 N HN 0.550 nan 8.380 nan 0.000 0.490 471 L N 4.323 125.387 121.223 -0.264 0.000 2.342 471 L HA 0.281 4.661 4.340 0.067 0.000 0.285 471 L C -0.568 176.103 176.870 -0.331 0.000 1.095 471 L CA 0.286 54.899 54.840 -0.380 0.000 0.843 471 L CB 0.157 42.013 42.059 -0.337 0.000 1.201 471 L HN 0.587 nan 8.230 nan 0.000 0.445 472 Q N 3.495 123.165 119.800 -0.216 0.000 2.456 472 Q HA 0.599 4.979 4.340 0.067 0.000 0.283 472 Q C -1.427 174.653 176.000 0.134 0.000 1.084 472 Q CA -0.998 54.763 55.803 -0.070 0.000 0.801 472 Q CB 2.074 30.667 28.738 -0.241 0.000 1.434 472 Q HN 0.569 nan 8.270 nan 0.000 0.419 473 Q N 1.053 121.059 119.800 0.344 0.000 2.337 473 Q HA 0.366 4.746 4.340 0.067 0.000 0.270 473 Q C -0.853 175.267 176.000 0.201 0.000 1.043 473 Q CA -0.111 55.837 55.803 0.240 0.000 0.794 473 Q CB 2.280 31.171 28.738 0.255 0.000 1.281 473 Q HN 1.034 nan 8.270 nan 0.000 0.446 474 T N -0.718 113.910 114.554 0.124 0.000 3.075 474 T HA 0.325 4.715 4.350 0.067 0.000 0.251 474 T C 0.816 175.560 174.700 0.074 0.000 0.979 474 T CA 0.561 62.728 62.100 0.111 0.000 1.033 474 T CB 0.197 69.120 68.868 0.092 0.000 1.104 474 T HN 0.558 nan 8.240 nan 0.000 0.473 475 G N 0.128 108.962 108.800 0.057 0.000 4.766 475 G HA2 0.500 4.500 3.960 0.067 0.000 0.331 475 G HA3 0.500 4.500 3.960 0.067 0.000 0.331 475 G C 1.043 175.967 174.900 0.041 0.000 1.473 475 G CA -0.137 44.988 45.100 0.041 0.000 1.076 475 G HN 0.990 nan 8.290 nan 0.000 0.544 476 G N 0.490 109.322 108.800 0.053 0.000 2.205 476 G HA2 -0.321 3.679 3.960 0.067 0.000 0.269 476 G HA3 -0.321 3.679 3.960 0.067 0.000 0.269 476 G C 0.484 175.435 174.900 0.085 0.000 0.977 476 G CA 1.154 46.291 45.100 0.062 0.000 0.652 476 G HN 0.841 nan 8.290 nan 0.000 0.539 477 K N 0.003 120.445 120.400 0.070 0.000 2.378 477 K HA 0.585 4.945 4.320 0.067 0.000 0.252 477 K C 0.050 176.690 176.600 0.065 0.000 0.931 477 K CA -1.325 54.983 56.287 0.035 0.000 0.794 477 K CB 1.021 33.483 32.500 -0.062 0.000 1.181 477 K HN 0.318 nan 8.250 nan 0.000 0.425 478 Y N 1.042 121.377 120.300 0.058 0.000 2.304 478 Y HA 0.529 5.120 4.550 0.069 0.000 0.328 478 Y C -0.353 175.582 175.900 0.058 0.000 1.123 478 Y CA -0.572 57.563 58.100 0.059 0.000 1.218 478 Y CB 1.060 39.554 38.460 0.056 0.000 1.207 478 Y HN 0.500 nan 8.280 nan 0.000 0.495 479 S N 1.833 117.588 115.700 0.090 0.000 2.596 479 S HA 0.566 5.077 4.470 0.067 0.000 0.270 479 S C -1.871 172.771 174.600 0.069 0.000 1.155 479 S CA -1.127 57.131 58.200 0.096 0.000 0.827 479 S CB 0.948 64.173 63.200 0.042 0.000 1.130 479 S HN 0.584 nan 8.310 nan 0.000 0.467 480 Y N 0.605 120.987 120.300 0.138 0.000 2.328 480 Y HA 0.688 5.277 4.550 0.066 0.000 0.337 480 Y C -0.307 175.618 175.900 0.041 0.000 1.008 480 Y CA -0.878 57.333 58.100 0.186 0.000 1.129 480 Y CB 1.504 40.209 38.460 0.409 0.000 1.185 480 Y HN 0.676 nan 8.280 nan 0.000 0.476 481 L N 4.829 126.052 121.223 0.000 0.000 2.313 481 L HA 0.455 4.835 4.340 0.067 0.000 0.283 481 L C -0.286 176.303 176.870 -0.469 0.000 1.013 481 L CA -0.988 53.734 54.840 -0.197 0.000 0.816 481 L CB 1.118 43.061 42.059 -0.194 0.000 1.236 481 L HN 0.541 nan 8.230 nan 0.000 0.419 482 K N 4.259 124.266 120.400 -0.655 0.000 2.416 482 K HA 0.367 4.727 4.320 0.067 0.000 0.283 482 K C -0.552 175.831 176.600 -0.360 0.000 1.037 482 K CA 0.004 55.797 56.287 -0.823 0.000 0.995 482 K CB 0.445 32.603 32.500 -0.570 0.000 0.938 482 K HN 0.595 nan 8.250 nan 0.000 0.475 483 V N 1.273 121.038 119.914 -0.248 0.000 2.575 483 V HA 0.597 4.757 4.120 0.067 0.000 0.281 483 V C -0.023 176.072 176.094 0.002 0.000 1.087 483 V CA 0.040 62.282 62.300 -0.097 0.000 1.193 483 V CB -0.059 31.704 31.823 -0.101 0.000 1.426 483 V HN 1.038 nan 8.190 nan 0.000 0.623 484 G N 1.357 110.187 108.800 0.050 0.000 2.479 484 G HA2 0.284 4.284 3.960 0.067 0.000 0.686 484 G HA3 0.284 4.284 3.960 0.067 0.000 0.686 484 G C -0.797 174.246 174.900 0.238 0.000 1.295 484 G CA -0.106 45.069 45.100 0.125 0.000 0.922 484 G HN 2.001 nan 8.290 nan 0.000 0.582 485 H N -2.565 116.588 119.070 0.139 0.000 2.984 485 H HA 0.712 5.308 4.556 0.067 0.000 0.277 485 H C -1.777 173.731 175.328 0.299 0.000 1.502 485 H CA -1.194 54.997 56.048 0.238 0.000 1.195 485 H CB 1.252 31.141 29.762 0.211 0.000 1.866 485 H HN 1.222 nan 8.280 nan 0.000 0.594 486 W N 0.717 122.095 121.300 0.131 0.000 2.687 486 W HA 0.645 5.346 4.660 0.068 0.000 0.328 486 W C -0.580 176.100 176.519 0.270 0.000 1.012 486 W CA 0.117 57.513 57.345 0.086 0.000 1.262 486 W CB 1.653 31.200 29.460 0.145 0.000 1.331 486 W HN 0.864 nan 8.180 nan 0.000 0.433 487 A N 2.921 125.585 122.820 -0.260 0.000 1.942 487 A HA 0.188 4.548 4.320 0.067 0.000 0.209 487 A C 1.207 178.367 177.584 -0.706 0.000 1.214 487 A CA 1.437 53.375 52.037 -0.165 0.000 0.686 487 A CB 0.208 19.185 19.000 -0.038 0.000 0.871 487 A HN 0.689 nan 8.150 nan 0.000 0.460 488 E N -1.751 117.595 120.200 -1.423 0.000 2.195 488 E HA 0.018 4.408 4.350 0.067 0.000 0.153 488 E C -0.836 175.118 176.600 -1.077 0.000 0.856 488 E CA 0.716 56.315 56.400 -1.335 0.000 1.326 488 E CB 0.373 29.812 29.700 -0.434 0.000 1.891 488 E HN 0.528 nan 8.360 nan 0.000 0.660 489 T N -1.135 112.723 114.554 -1.159 0.000 2.982 489 T HA 0.486 4.876 4.350 0.067 0.000 0.321 489 T C -0.468 173.846 174.700 -0.643 0.000 1.229 489 T CA -0.867 60.862 62.100 -0.618 0.000 1.044 489 T CB 1.894 70.565 68.868 -0.328 0.000 1.184 489 T HN 0.058 nan 8.240 nan 0.000 0.477 490 L N 1.401 122.463 121.223 -0.269 0.000 2.461 490 L HA 0.748 5.128 4.340 0.067 0.000 0.259 490 L C 0.327 177.024 176.870 -0.288 0.000 1.248 490 L CA 0.999 55.760 54.840 -0.132 0.000 0.823 490 L CB 0.894 42.948 42.059 -0.008 0.000 1.111 490 L HN 1.150 nan 8.230 nan 0.000 0.516 491 S N 1.761 117.291 115.700 -0.283 0.000 2.606 491 S HA 0.707 5.217 4.470 0.067 0.000 0.290 491 S C -1.873 172.620 174.600 -0.179 0.000 1.103 491 S CA -0.338 57.687 58.200 -0.293 0.000 0.870 491 S CB 0.228 63.164 63.200 -0.440 0.000 1.077 491 S HN 1.182 nan 8.310 nan 0.000 0.448 492 L N 2.080 123.231 121.223 -0.120 0.000 3.546 492 L HA 0.424 4.804 4.340 0.067 0.000 0.258 492 L C -0.772 176.108 176.870 0.016 0.000 0.984 492 L CA -0.865 53.965 54.840 -0.017 0.000 1.078 492 L CB 1.099 43.177 42.059 0.032 0.000 1.801 492 L HN 0.705 nan 8.230 nan 0.000 0.497 493 D N 2.395 122.823 120.400 0.047 0.000 2.494 493 D HA 0.053 4.733 4.640 0.067 0.000 0.249 493 D C 1.318 177.694 176.300 0.126 0.000 1.223 493 D CA 0.053 54.094 54.000 0.068 0.000 0.865 493 D CB 0.524 41.353 40.800 0.049 0.000 0.974 493 D HN 0.494 nan 8.370 nan 0.000 0.491 494 V N 1.249 121.282 119.914 0.199 0.000 1.745 494 V HA -0.429 3.731 4.120 0.067 0.000 0.136 494 V C 1.470 177.754 176.094 0.317 0.000 1.299 494 V CA 2.549 65.064 62.300 0.358 0.000 2.331 494 V CB -0.916 31.138 31.823 0.384 0.000 0.973 494 V HN 0.457 nan 8.190 nan 0.000 0.504 495 D N 0.091 120.631 120.400 0.233 0.000 2.413 495 D HA 0.003 4.683 4.640 0.067 0.000 0.262 495 D C 1.651 178.048 176.300 0.161 0.000 1.254 495 D CA 1.049 55.170 54.000 0.202 0.000 0.942 495 D CB 0.031 40.919 40.800 0.145 0.000 0.937 495 D HN 0.853 nan 8.370 nan 0.000 0.508 496 S N -1.054 114.730 115.700 0.139 0.000 2.539 496 S HA 0.099 4.610 4.470 0.067 0.000 0.226 496 S C 0.966 175.581 174.600 0.026 0.000 1.054 496 S CA -0.371 57.872 58.200 0.071 0.000 0.910 496 S CB 0.407 63.619 63.200 0.020 0.000 0.818 496 S HN 0.074 nan 8.310 nan 0.000 0.490 497 I N 3.440 123.996 120.570 -0.023 0.000 2.556 497 I HA 0.237 4.448 4.170 0.067 0.000 0.284 497 I C -0.357 175.596 176.117 -0.273 0.000 1.114 497 I CA -0.210 60.880 61.300 -0.350 0.000 1.418 497 I CB 0.199 37.712 38.000 -0.811 0.000 1.394 497 I HN 0.160 nan 8.210 nan 0.000 0.552 498 H N 5.155 123.907 119.070 -0.531 0.000 2.581 498 H HA 0.315 4.911 4.556 0.066 0.000 0.308 498 H C -0.799 174.260 175.328 -0.447 0.000 1.040 498 H CA -0.954 54.922 56.048 -0.287 0.000 1.231 498 H CB 0.388 30.078 29.762 -0.120 0.000 1.396 498 H HN 0.429 nan 8.280 nan 0.000 0.467 499 W N 1.074 122.423 121.300 0.081 0.000 2.260 499 W HA 0.436 5.136 4.660 0.066 0.000 0.366 499 W C 0.819 177.390 176.519 0.087 0.000 1.315 499 W CA -0.817 56.538 57.345 0.017 0.000 1.458 499 W CB 0.477 29.971 29.460 0.056 0.000 1.255 499 W HN 0.329 nan 8.180 nan 0.000 0.671 500 S N 0.860 116.757 115.700 0.328 0.000 2.548 500 S HA 0.438 4.948 4.470 0.067 0.000 0.277 500 S C 0.907 175.660 174.600 0.255 0.000 1.315 500 S CA 0.504 58.903 58.200 0.332 0.000 1.050 500 S CB 0.294 63.611 63.200 0.195 0.000 0.918 500 S HN 1.140 nan 8.310 nan 0.000 0.497 501 R N 3.154 123.784 120.500 0.218 0.000 3.776 501 R HA -0.171 4.209 4.340 0.067 0.000 0.312 501 R C 0.318 176.712 176.300 0.155 0.000 1.181 501 R CA 1.306 57.483 56.100 0.127 0.000 0.836 501 R CB -3.270 27.072 30.300 0.071 0.000 1.324 501 R HN 1.213 nan 8.270 nan 0.000 0.501 502 N N -1.300 117.542 118.700 0.236 0.000 2.704 502 N HA -0.177 4.603 4.740 0.067 0.000 0.259 502 N C -0.162 175.478 175.510 0.217 0.000 0.957 502 N CA 1.526 54.720 53.050 0.240 0.000 0.804 502 N CB -1.016 37.555 38.487 0.140 0.000 0.917 502 N HN 1.531 nan 8.380 nan 0.000 0.545 503 S N -0.756 115.085 115.700 0.234 0.000 2.572 503 S HA 0.291 4.802 4.470 0.067 0.000 0.274 503 S C -0.366 174.173 174.600 -0.101 0.000 1.150 503 S CA -0.771 57.489 58.200 0.100 0.000 0.944 503 S CB 2.124 65.349 63.200 0.040 0.000 1.071 503 S HN 0.286 nan 8.310 nan 0.000 0.479 504 V N 6.961 126.659 119.914 -0.360 0.000 2.441 504 V HA 0.277 4.437 4.120 0.067 0.000 0.279 504 V C -2.189 173.618 176.094 -0.479 0.000 0.990 504 V CA -0.742 60.978 62.300 -0.966 0.000 1.116 504 V CB -0.289 31.231 31.823 -0.505 0.000 0.977 504 V HN 0.797 nan 8.190 nan 0.000 0.470 505 P HA 0.210 nan 4.420 nan 0.000 0.272 505 P C -0.690 176.742 177.300 0.220 0.000 1.243 505 P CA 0.192 63.276 63.100 -0.026 0.000 0.803 505 P CB 0.299 31.986 31.700 -0.021 0.000 0.974 506 T N -0.290 114.403 114.554 0.232 0.000 3.109 506 T HA 0.394 4.784 4.350 0.067 0.000 0.311 506 T C -0.988 173.864 174.700 0.255 0.000 1.011 506 T CA -0.474 61.795 62.100 0.283 0.000 1.026 506 T CB 0.811 69.744 68.868 0.108 0.000 1.047 506 T HN 0.157 nan 8.240 nan 0.000 0.448 507 S N 3.240 119.196 115.700 0.426 0.000 2.539 507 S HA 0.484 4.994 4.470 0.067 0.000 0.235 507 S C -0.717 174.076 174.600 0.321 0.000 1.326 507 S CA -0.490 57.871 58.200 0.268 0.000 1.183 507 S CB 0.301 63.558 63.200 0.095 0.000 1.073 507 S HN 0.667 nan 8.310 nan 0.000 0.480 508 Q N 0.000 119.958 119.800 0.263 0.000 2.315 508 Q HA 0.000 4.380 4.340 0.067 0.000 0.214 508 Q CA 0.000 55.926 55.803 0.205 0.000 1.022 508 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 508 Q HN 0.000 nan 8.270 nan 0.000 0.481