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 2deu_1_B DATA FIRST_RESID 5 DATA SEQUENCE AKKVIVGMSG GVDSSVSAWL LQQQGYQVEG LFMKNWEEDD GEEYCTAAAD DATA SEQUENCE LADAQAVCDK LGIELHTVNF AAEYWDNVFE LFLAEYKAGR TPNPDILCNK DATA SEQUENCE EIKFKAFLEF AAEDLGADYI ATGHYVRRAD VDGKSRLLRG LDSNKDQSYF DATA SEQUENCE LYTLSHEQIA QSLFPVGELE KPQVRKIAED LGLVTAKKKD STGICFIGER DATA SEQUENCE KFREFLGRYL PAQPGKIITV DGDEIGEHQG LMYHTLGQRK GLGIGGTKEG DATA SEQUENCE TEEPWYVVDK DVENNILVVA QGHEHPRLMS VGLIAQQLHW VDREPFTGTM DATA SEQUENCE RCTVKTRYRQ TDIPCTVKAL DDDRIEVIFD EPVAAVTPGQ SAVFYNGEVC DATA SEQUENCE LGGGIIEQRL PLPV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.521 177.584 -0.105 0.000 1.274 5 A CA 0.000 51.950 52.037 -0.146 0.000 0.836 5 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 6 K N 0.292 120.609 120.400 -0.138 0.000 2.149 6 K HA 0.335 4.656 4.320 0.001 0.000 0.245 6 K C 0.145 176.789 176.600 0.074 0.000 1.024 6 K CA -0.264 55.997 56.287 -0.043 0.000 0.899 6 K CB 0.529 33.001 32.500 -0.047 0.000 1.038 6 K HN 0.280 nan 8.250 nan 0.000 0.496 7 K N 0.974 121.416 120.400 0.071 0.000 2.205 7 K HA 0.203 4.524 4.320 0.001 0.000 0.279 7 K C -1.413 175.305 176.600 0.195 0.000 1.027 7 K CA -0.386 55.968 56.287 0.112 0.000 0.932 7 K CB 0.985 33.520 32.500 0.059 0.000 1.032 7 K HN 0.334 nan 8.250 nan 0.000 0.466 8 V N 4.813 124.850 119.914 0.206 0.000 2.482 8 V HA 0.461 4.582 4.120 0.001 0.000 0.295 8 V C -0.445 175.732 176.094 0.138 0.000 1.026 8 V CA -0.874 61.545 62.300 0.199 0.000 0.856 8 V CB 1.075 33.002 31.823 0.172 0.000 1.001 8 V HN 0.590 nan 8.190 nan 0.000 0.424 9 I N 5.334 126.000 120.570 0.160 0.000 2.306 9 I HA 0.501 4.672 4.170 0.001 0.000 0.288 9 I C 0.149 176.420 176.117 0.256 0.000 1.036 9 I CA -0.929 60.499 61.300 0.214 0.000 1.221 9 I CB 1.578 39.779 38.000 0.336 0.000 1.385 9 I HN 0.572 nan 8.210 nan 0.000 0.472 10 V N 2.371 122.403 119.914 0.196 0.000 2.509 10 V HA 0.645 4.766 4.120 0.001 0.000 0.284 10 V C 0.803 177.060 176.094 0.271 0.000 1.047 10 V CA -0.560 61.850 62.300 0.183 0.000 0.952 10 V CB 1.092 32.978 31.823 0.105 0.000 0.988 10 V HN 0.838 nan 8.190 nan 0.000 0.469 11 G N 6.283 115.281 108.800 0.330 0.000 2.494 11 G HA2 0.356 4.317 3.960 0.001 0.000 0.297 11 G HA3 0.356 4.317 3.960 0.001 0.000 0.297 11 G C 0.120 175.106 174.900 0.145 0.000 0.971 11 G CA -0.602 44.690 45.100 0.319 0.000 1.378 11 G HN 0.616 nan 8.290 nan 0.000 0.456 12 M N 2.744 122.412 119.600 0.114 0.000 2.184 12 M HA 0.113 4.594 4.480 0.001 0.000 0.351 12 M C 1.244 177.524 176.300 -0.034 0.000 1.395 12 M CA 0.002 55.351 55.300 0.081 0.000 1.117 12 M CB 1.040 33.722 32.600 0.136 0.000 1.708 12 M HN 0.573 nan 8.290 nan 0.000 0.468 13 S N 0.437 116.100 115.700 -0.061 0.000 2.578 13 S HA 0.322 4.793 4.470 0.001 0.000 0.228 13 S C 1.171 175.712 174.600 -0.098 0.000 1.022 13 S CA 0.215 58.299 58.200 -0.194 0.000 0.967 13 S CB 0.298 63.422 63.200 -0.128 0.000 0.914 13 S HN 1.054 nan 8.310 nan 0.000 0.515 14 G N 0.621 109.429 108.800 0.014 0.000 2.136 14 G HA2 -0.072 3.889 3.960 0.001 0.000 0.242 14 G HA3 -0.072 3.889 3.960 0.001 0.000 0.242 14 G C 0.354 175.270 174.900 0.028 0.000 0.989 14 G CA -0.161 44.974 45.100 0.059 0.000 0.682 14 G HN 1.122 nan 8.290 nan 0.000 0.522 15 G N -1.286 107.521 108.800 0.010 0.000 2.412 15 G HA2 0.617 4.577 3.960 0.001 0.000 0.318 15 G HA3 0.617 4.577 3.960 0.001 0.000 0.318 15 G C 1.117 176.030 174.900 0.021 0.000 1.146 15 G CA 0.204 45.308 45.100 0.007 0.000 0.882 15 G HN 0.689 nan 8.290 nan 0.000 0.501 16 V N 1.396 121.321 119.914 0.018 0.000 2.287 16 V HA -0.185 3.936 4.120 0.001 0.000 0.248 16 V C 2.407 178.522 176.094 0.036 0.000 1.053 16 V CA 2.262 64.574 62.300 0.021 0.000 1.027 16 V CB -0.587 31.245 31.823 0.016 0.000 0.646 16 V HN 0.647 nan 8.190 nan 0.000 0.447 17 D N 0.710 121.138 120.400 0.047 0.000 2.251 17 D HA -0.168 4.472 4.640 0.001 0.000 0.215 17 D C 2.327 178.667 176.300 0.067 0.000 1.047 17 D CA 1.947 55.987 54.000 0.067 0.000 0.920 17 D CB -0.912 39.935 40.800 0.079 0.000 1.186 17 D HN 0.395 nan 8.370 nan 0.000 0.482 18 S N 0.724 116.464 115.700 0.067 0.000 2.433 18 S HA -0.311 4.160 4.470 0.001 0.000 0.276 18 S C 2.170 176.820 174.600 0.084 0.000 1.122 18 S CA 2.379 60.623 58.200 0.074 0.000 1.277 18 S CB -0.997 62.240 63.200 0.062 0.000 1.198 18 S HN 0.278 nan 8.310 nan 0.000 0.440 19 S N 1.104 116.850 115.700 0.076 0.000 2.434 19 S HA -0.203 4.268 4.470 0.001 0.000 0.240 19 S C 1.968 176.640 174.600 0.120 0.000 1.052 19 S CA 1.652 59.903 58.200 0.085 0.000 1.198 19 S CB -1.051 62.179 63.200 0.050 0.000 1.124 19 S HN 0.324 nan 8.310 nan 0.000 0.426 20 V N 1.544 121.512 119.914 0.090 0.000 2.277 20 V HA -0.256 3.865 4.120 0.001 0.000 0.253 20 V C 2.715 178.943 176.094 0.223 0.000 1.067 20 V CA 2.263 64.645 62.300 0.136 0.000 1.047 20 V CB -0.975 30.893 31.823 0.076 0.000 0.649 20 V HN 0.670 nan 8.190 nan 0.000 0.447 21 S N -0.863 114.919 115.700 0.137 0.000 2.387 21 S HA -0.234 4.236 4.470 0.001 0.000 0.230 21 S C 1.984 176.640 174.600 0.094 0.000 1.035 21 S CA 1.943 60.205 58.200 0.102 0.000 1.014 21 S CB -0.269 62.976 63.200 0.075 0.000 0.836 21 S HN 0.678 nan 8.310 nan 0.000 0.466 22 A N 0.175 123.070 122.820 0.125 0.000 1.843 22 A HA 0.015 4.336 4.320 0.001 0.000 0.213 22 A C 1.864 179.524 177.584 0.127 0.000 1.202 22 A CA 1.231 53.329 52.037 0.102 0.000 0.607 22 A CB -1.546 17.524 19.000 0.116 0.000 0.847 22 A HN 0.840 nan 8.150 nan 0.000 0.445 23 W N 0.876 122.183 121.300 0.012 0.000 2.321 23 W HA -0.194 4.467 4.660 0.001 0.000 0.285 23 W C 1.448 177.973 176.519 0.010 0.000 1.213 23 W CA 1.872 59.226 57.345 0.016 0.000 1.205 23 W CB -0.137 29.334 29.460 0.018 0.000 1.134 23 W HN 0.260 nan 8.180 nan 0.000 0.549 24 L N -0.247 121.013 121.223 0.061 0.000 2.179 24 L HA -0.154 4.187 4.340 0.001 0.000 0.208 24 L C 2.373 179.108 176.870 -0.224 0.000 1.096 24 L CA 0.767 55.514 54.840 -0.155 0.000 0.779 24 L CB -0.687 41.392 42.059 0.034 0.000 0.922 24 L HN 0.086 nan 8.230 nan 0.000 0.443 25 L N -0.735 120.390 121.223 -0.163 0.000 2.049 25 L HA -0.190 4.151 4.340 0.001 0.000 0.203 25 L C 2.636 179.442 176.870 -0.106 0.000 1.074 25 L CA 1.022 55.746 54.840 -0.194 0.000 0.749 25 L CB -0.494 41.413 42.059 -0.253 0.000 0.907 25 L HN 0.278 nan 8.230 nan 0.000 0.439 26 Q N -0.240 119.492 119.800 -0.113 0.000 2.065 26 Q HA -0.328 4.013 4.340 0.001 0.000 0.213 26 Q C 2.307 178.195 176.000 -0.187 0.000 1.012 26 Q CA 2.234 57.974 55.803 -0.105 0.000 0.876 26 Q CB -0.028 28.646 28.738 -0.107 0.000 0.954 26 Q HN 0.395 nan 8.270 nan 0.000 0.413 27 Q N 0.246 119.798 119.800 -0.413 0.000 2.050 27 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 27 Q C 1.848 177.729 176.000 -0.198 0.000 0.980 27 Q CA 1.739 57.295 55.803 -0.411 0.000 0.840 27 Q CB -0.462 27.832 28.738 -0.740 0.000 0.898 27 Q HN 0.599 nan 8.270 nan 0.000 0.424 28 Q N -0.423 119.287 119.800 -0.149 0.000 2.585 28 Q HA -0.154 4.187 4.340 0.001 0.000 0.219 28 Q C 0.562 176.632 176.000 0.117 0.000 0.984 28 Q CA 0.913 56.718 55.803 0.003 0.000 0.915 28 Q CB -0.044 28.712 28.738 0.032 0.000 0.967 28 Q HN 0.501 nan 8.270 nan 0.000 0.530 29 G N -0.905 107.936 108.800 0.068 0.000 3.700 29 G HA2 -0.316 3.644 3.960 0.001 0.000 0.211 29 G HA3 -0.316 3.644 3.960 0.001 0.000 0.211 29 G C -0.588 174.372 174.900 0.102 0.000 1.777 29 G CA -0.261 44.867 45.100 0.047 0.000 1.460 29 G HN 0.319 nan 8.290 nan 0.000 0.615 30 Y N 2.797 123.084 120.300 -0.022 0.000 3.351 30 Y HA -0.009 4.541 4.550 0.001 0.000 0.370 30 Y C 1.475 177.378 175.900 0.006 0.000 1.168 30 Y CA 1.575 59.679 58.100 0.007 0.000 1.515 30 Y CB 0.099 38.569 38.460 0.017 0.000 1.060 30 Y HN 0.552 nan 8.280 nan 0.000 0.621 31 Q N 1.546 121.450 119.800 0.174 0.000 2.288 31 Q HA 0.430 4.771 4.340 0.001 0.000 0.258 31 Q C -1.025 175.058 176.000 0.139 0.000 0.957 31 Q CA -0.453 55.416 55.803 0.111 0.000 0.919 31 Q CB 1.178 29.961 28.738 0.075 0.000 1.185 31 Q HN 0.376 nan 8.270 nan 0.000 0.408 32 V N 3.550 123.522 119.914 0.097 0.000 2.376 32 V HA 0.305 4.426 4.120 0.001 0.000 0.287 32 V C -0.388 175.736 176.094 0.049 0.000 1.015 32 V CA -0.631 61.717 62.300 0.081 0.000 0.834 32 V CB 1.475 33.337 31.823 0.065 0.000 1.001 32 V HN 0.737 nan 8.190 nan 0.000 0.428 33 E N 2.540 122.760 120.200 0.033 0.000 2.256 33 E HA 0.756 5.107 4.350 0.001 0.000 0.267 33 E C -0.114 176.467 176.600 -0.031 0.000 0.892 33 E CA -0.732 55.642 56.400 -0.044 0.000 0.775 33 E CB 2.839 32.470 29.700 -0.115 0.000 1.207 33 E HN 0.778 nan 8.360 nan 0.000 0.420 34 G N 1.412 110.169 108.800 -0.071 0.000 2.482 34 G HA2 0.610 4.571 3.960 0.001 0.000 0.317 34 G HA3 0.610 4.571 3.960 0.001 0.000 0.317 34 G C -1.444 173.452 174.900 -0.006 0.000 1.241 34 G CA -0.567 44.545 45.100 0.019 0.000 0.967 34 G HN 0.391 nan 8.290 nan 0.000 0.482 35 L N 1.459 122.733 121.223 0.085 0.000 2.362 35 L HA 0.838 5.178 4.340 0.001 0.000 0.271 35 L C -1.576 175.377 176.870 0.137 0.000 1.002 35 L CA -1.260 53.639 54.840 0.099 0.000 0.818 35 L CB 2.220 44.292 42.059 0.021 0.000 1.298 35 L HN 0.547 nan 8.230 nan 0.000 0.420 36 F N 5.863 125.809 119.950 -0.006 0.000 2.403 36 F HA 0.498 5.026 4.527 0.001 0.000 0.355 36 F C -0.503 175.275 175.800 -0.037 0.000 1.119 36 F CA -1.092 56.910 58.000 0.004 0.000 1.007 36 F CB 1.302 40.319 39.000 0.029 0.000 1.194 36 F HN 0.409 nan 8.300 nan 0.000 0.443 37 M N 6.063 125.785 119.600 0.203 0.000 2.217 37 M HA 0.241 4.721 4.480 0.001 0.000 0.354 37 M C -0.532 175.913 176.300 0.242 0.000 1.225 37 M CA -0.009 55.368 55.300 0.128 0.000 1.137 37 M CB 1.120 33.702 32.600 -0.030 0.000 1.576 37 M HN 0.529 nan 8.290 nan 0.000 0.461 38 K N 3.090 123.583 120.400 0.156 0.000 2.521 38 K HA 0.329 4.650 4.320 0.001 0.000 0.248 38 K C -0.607 175.971 176.600 -0.037 0.000 0.978 38 K CA -0.133 56.261 56.287 0.178 0.000 0.947 38 K CB 0.488 33.083 32.500 0.159 0.000 1.165 38 K HN 0.759 nan 8.250 nan 0.000 0.445 39 N N 3.159 121.745 118.700 -0.190 0.000 2.204 39 N HA 0.059 4.799 4.740 0.001 0.000 0.219 39 N C -1.222 174.373 175.510 0.140 0.000 1.151 39 N CA -0.400 52.517 53.050 -0.221 0.000 0.867 39 N CB 0.598 38.575 38.487 -0.849 0.000 1.043 39 N HN 0.448 nan 8.380 nan 0.000 0.516 40 W N 1.949 123.227 121.300 -0.036 0.000 2.968 40 W HA 0.228 4.888 4.660 0.001 0.000 0.337 40 W C -1.197 175.376 176.519 0.090 0.000 1.060 40 W CA -0.372 57.032 57.345 0.098 0.000 1.240 40 W CB 1.319 30.842 29.460 0.105 0.000 1.370 40 W HN -0.128 nan 8.180 nan 0.000 0.459 41 E N 3.958 123.894 120.200 -0.440 0.000 1.892 41 E HA 0.027 4.378 4.350 0.001 0.000 0.271 41 E C 0.193 176.556 176.600 -0.395 0.000 1.146 41 E CA -0.018 56.162 56.400 -0.367 0.000 1.096 41 E CB 0.119 29.616 29.700 -0.339 0.000 1.155 41 E HN 0.368 nan 8.360 nan 0.000 0.458 42 E N 0.515 120.646 120.200 -0.115 0.000 2.760 42 E HA -0.158 4.193 4.350 0.001 0.000 0.268 42 E C 0.389 177.002 176.600 0.021 0.000 0.935 42 E CA 0.252 56.720 56.400 0.112 0.000 0.960 42 E CB 0.550 30.380 29.700 0.217 0.000 0.931 42 E HN 0.172 nan 8.360 nan 0.000 0.483 43 D N 2.003 122.481 120.400 0.130 0.000 2.144 43 D HA -0.082 4.559 4.640 0.001 0.000 0.207 43 D C 0.019 176.368 176.300 0.081 0.000 0.970 43 D CA 0.821 54.867 54.000 0.077 0.000 0.853 43 D CB 0.308 41.187 40.800 0.132 0.000 1.007 43 D HN 0.495 nan 8.370 nan 0.000 0.469 44 D N -1.400 119.087 120.400 0.144 0.000 2.398 44 D HA 0.247 4.888 4.640 0.001 0.000 0.264 44 D C 1.143 177.528 176.300 0.142 0.000 1.263 44 D CA 0.316 54.396 54.000 0.133 0.000 1.037 44 D CB 0.675 41.570 40.800 0.158 0.000 1.101 44 D HN 0.298 nan 8.370 nan 0.000 0.551 45 G N -0.795 108.092 108.800 0.145 0.000 2.798 45 G HA2 -0.112 3.849 3.960 0.001 0.000 0.200 45 G HA3 -0.112 3.849 3.960 0.001 0.000 0.200 45 G C 1.123 176.130 174.900 0.178 0.000 1.092 45 G CA 0.051 45.260 45.100 0.181 0.000 0.800 45 G HN 0.513 nan 8.290 nan 0.000 0.566 46 E N 0.490 120.770 120.200 0.134 0.000 2.273 46 E HA -0.201 4.150 4.350 0.001 0.000 0.198 46 E C 2.037 178.719 176.600 0.135 0.000 1.002 46 E CA 1.429 57.896 56.400 0.113 0.000 0.828 46 E CB -0.001 29.757 29.700 0.097 0.000 0.747 46 E HN 0.671 nan 8.360 nan 0.000 0.491 47 E N -0.686 119.622 120.200 0.180 0.000 2.086 47 E HA -0.150 4.200 4.350 0.001 0.000 0.190 47 E C 1.718 178.480 176.600 0.270 0.000 0.975 47 E CA 0.266 56.793 56.400 0.212 0.000 0.813 47 E CB -0.274 29.577 29.700 0.251 0.000 0.768 47 E HN 0.438 nan 8.360 nan 0.000 0.457 48 Y N 1.682 122.050 120.300 0.113 0.000 2.059 48 Y HA -0.445 4.106 4.550 0.001 0.000 0.244 48 Y C 2.930 178.882 175.900 0.087 0.000 1.072 48 Y CA 1.965 60.124 58.100 0.099 0.000 1.055 48 Y CB -0.613 37.889 38.460 0.070 0.000 0.971 48 Y HN 0.437 nan 8.280 nan 0.000 0.487 49 C N -0.028 119.216 119.300 -0.093 0.000 2.320 49 C HA -0.366 4.094 4.460 0.001 0.000 0.266 49 C C 2.464 177.413 174.990 -0.068 0.000 1.119 49 C CA 1.861 60.750 59.018 -0.215 0.000 1.813 49 C CB -2.041 25.642 27.740 -0.095 0.000 2.057 49 C HN 0.765 nan 8.230 nan 0.000 0.433 50 T N 1.467 116.040 114.554 0.031 0.000 2.649 50 T HA -0.183 4.168 4.350 0.001 0.000 0.268 50 T C 2.014 176.760 174.700 0.077 0.000 1.036 50 T CA 2.967 65.101 62.100 0.056 0.000 1.157 50 T CB -0.587 68.331 68.868 0.083 0.000 0.861 50 T HN 0.948 nan 8.240 nan 0.000 0.445 51 A N -0.087 122.812 122.820 0.131 0.000 2.220 51 A HA 0.654 4.975 4.320 0.001 0.000 0.211 51 A C 2.361 180.062 177.584 0.195 0.000 1.176 51 A CA 0.986 53.139 52.037 0.192 0.000 0.834 51 A CB -0.385 18.773 19.000 0.264 0.000 0.868 51 A HN 0.470 nan 8.150 nan 0.000 0.488 52 A N 0.257 123.093 122.820 0.025 0.000 1.855 52 A HA 0.300 4.621 4.320 0.001 0.000 0.213 52 A C 2.404 179.948 177.584 -0.066 0.000 1.195 52 A CA 1.549 53.505 52.037 -0.134 0.000 0.610 52 A CB -1.015 17.577 19.000 -0.680 0.000 0.837 52 A HN 0.972 nan 8.150 nan 0.000 0.444 53 A N -0.442 122.336 122.820 -0.069 0.000 2.067 53 A HA -0.144 4.177 4.320 0.001 0.000 0.219 53 A C 1.707 179.324 177.584 0.054 0.000 1.158 53 A CA 1.849 53.872 52.037 -0.023 0.000 0.661 53 A CB -0.608 18.375 19.000 -0.029 0.000 0.801 53 A HN 0.441 nan 8.150 nan 0.000 0.452 54 D N -0.606 119.858 120.400 0.108 0.000 2.311 54 D HA -0.125 4.515 4.640 0.001 0.000 0.212 54 D C 1.645 178.130 176.300 0.309 0.000 0.972 54 D CA 0.996 55.097 54.000 0.168 0.000 0.887 54 D CB -0.090 40.816 40.800 0.177 0.000 0.915 54 D HN 0.429 nan 8.370 nan 0.000 0.497 55 L N 0.061 121.473 121.223 0.314 0.000 2.102 55 L HA 0.166 4.506 4.340 0.001 0.000 0.202 55 L C 2.138 179.075 176.870 0.112 0.000 1.076 55 L CA 1.708 56.713 54.840 0.275 0.000 0.761 55 L CB -0.789 41.086 42.059 -0.307 0.000 0.921 55 L HN -0.059 nan 8.230 nan 0.000 0.444 56 A N -0.541 122.300 122.820 0.035 0.000 2.032 56 A HA -0.245 4.075 4.320 0.001 0.000 0.221 56 A C 1.847 179.461 177.584 0.050 0.000 1.165 56 A CA 2.093 54.141 52.037 0.019 0.000 0.645 56 A CB -0.884 18.113 19.000 -0.005 0.000 0.807 56 A HN 0.583 nan 8.150 nan 0.000 0.453 57 D N -0.281 120.165 120.400 0.077 0.000 2.123 57 D HA 0.085 4.726 4.640 0.001 0.000 0.200 57 D C 2.311 178.669 176.300 0.096 0.000 0.976 57 D CA 1.377 55.421 54.000 0.072 0.000 0.831 57 D CB -0.401 40.441 40.800 0.070 0.000 0.974 57 D HN 0.390 nan 8.370 nan 0.000 0.469 58 A N 0.629 123.544 122.820 0.159 0.000 1.851 58 A HA -0.276 4.045 4.320 0.001 0.000 0.216 58 A C 2.162 179.833 177.584 0.144 0.000 1.195 58 A CA 2.145 54.297 52.037 0.192 0.000 0.622 58 A CB -0.928 18.308 19.000 0.394 0.000 0.831 58 A HN 0.203 nan 8.150 nan 0.000 0.444 59 Q N -0.466 119.408 119.800 0.122 0.000 1.956 59 Q HA -0.125 4.216 4.340 0.001 0.000 0.208 59 Q C 2.066 178.104 176.000 0.064 0.000 0.998 59 Q CA 2.549 58.399 55.803 0.078 0.000 0.855 59 Q CB -0.644 28.117 28.738 0.038 0.000 0.928 59 Q HN 0.598 nan 8.270 nan 0.000 0.418 60 A N -0.624 122.226 122.820 0.050 0.000 2.214 60 A HA -0.201 4.120 4.320 0.001 0.000 0.221 60 A C 2.044 179.654 177.584 0.044 0.000 1.167 60 A CA 1.781 53.842 52.037 0.040 0.000 0.670 60 A CB -0.626 18.392 19.000 0.031 0.000 0.797 60 A HN 0.329 nan 8.150 nan 0.000 0.477 61 V N -2.261 117.687 119.914 0.057 0.000 2.685 61 V HA -0.154 3.967 4.120 0.001 0.000 0.244 61 V C 2.392 178.529 176.094 0.071 0.000 1.054 61 V CA 1.409 63.743 62.300 0.057 0.000 1.076 61 V CB -0.443 31.418 31.823 0.063 0.000 0.725 61 V HN 0.683 nan 8.190 nan 0.000 0.467 62 C N 0.369 119.715 119.300 0.076 0.000 2.435 62 C HA -0.123 4.337 4.460 0.001 0.000 0.279 62 C C 2.442 177.473 174.990 0.069 0.000 1.321 62 C CA 0.674 59.739 59.018 0.077 0.000 1.752 62 C CB -0.878 26.906 27.740 0.074 0.000 1.959 62 C HN 0.595 nan 8.230 nan 0.000 0.500 63 D N 0.738 121.174 120.400 0.059 0.000 2.103 63 D HA -0.104 4.537 4.640 0.001 0.000 0.199 63 D C 2.064 178.396 176.300 0.053 0.000 0.978 63 D CA 1.127 55.158 54.000 0.051 0.000 0.829 63 D CB -0.397 40.428 40.800 0.041 0.000 0.981 63 D HN 0.319 nan 8.370 nan 0.000 0.464 64 K N 0.569 120.999 120.400 0.051 0.000 2.360 64 K HA -0.011 4.310 4.320 0.001 0.000 0.201 64 K C 1.960 178.603 176.600 0.072 0.000 1.046 64 K CA 0.453 56.769 56.287 0.048 0.000 0.945 64 K CB -0.065 32.454 32.500 0.033 0.000 0.750 64 K HN 0.124 nan 8.250 nan 0.000 0.464 65 L N -2.067 119.210 121.223 0.090 0.000 2.408 65 L HA 0.226 4.567 4.340 0.001 0.000 0.215 65 L C 0.665 177.598 176.870 0.106 0.000 1.081 65 L CA 0.304 55.222 54.840 0.131 0.000 0.840 65 L CB 0.200 42.351 42.059 0.152 0.000 1.002 65 L HN 0.376 nan 8.230 nan 0.000 0.468 66 G N 1.849 110.697 108.800 0.080 0.000 2.638 66 G HA2 -0.194 3.766 3.960 0.001 0.000 0.269 66 G HA3 -0.194 3.766 3.960 0.001 0.000 0.269 66 G C -0.521 174.416 174.900 0.063 0.000 1.141 66 G CA -0.312 44.827 45.100 0.066 0.000 1.081 66 G HN 0.201 nan 8.290 nan 0.000 0.527 67 I N -0.709 119.897 120.570 0.060 0.000 2.802 67 I HA 0.414 4.584 4.170 0.001 0.000 0.298 67 I C 0.160 176.303 176.117 0.043 0.000 1.176 67 I CA -1.078 60.252 61.300 0.050 0.000 1.025 67 I CB 2.326 40.358 38.000 0.053 0.000 1.243 67 I HN 0.300 nan 8.210 nan 0.000 0.424 68 E N 4.257 124.474 120.200 0.028 0.000 2.313 68 E HA 0.339 4.689 4.350 0.001 0.000 0.276 68 E C -1.534 175.059 176.600 -0.011 0.000 1.031 68 E CA -0.662 55.765 56.400 0.044 0.000 0.857 68 E CB 1.429 31.188 29.700 0.097 0.000 1.040 68 E HN 0.355 nan 8.360 nan 0.000 0.408 69 L N 5.680 126.944 121.223 0.069 0.000 2.287 69 L HA 0.309 4.650 4.340 0.001 0.000 0.287 69 L C -1.386 175.608 176.870 0.206 0.000 1.022 69 L CA -0.379 54.507 54.840 0.076 0.000 0.814 69 L CB 1.023 43.136 42.059 0.090 0.000 1.217 69 L HN 0.627 nan 8.230 nan 0.000 0.420 70 H N 3.147 122.275 119.070 0.096 0.000 2.489 70 H HA 0.430 4.987 4.556 0.001 0.000 0.322 70 H C -0.375 174.992 175.328 0.065 0.000 1.091 70 H CA -0.920 55.183 56.048 0.092 0.000 1.291 70 H CB 1.200 31.052 29.762 0.150 0.000 1.436 70 H HN 0.574 nan 8.280 nan 0.000 0.480 71 T N 3.273 117.902 114.554 0.125 0.000 2.909 71 T HA 0.430 4.781 4.350 0.001 0.000 0.286 71 T C -0.197 174.454 174.700 -0.081 0.000 1.002 71 T CA -0.579 61.522 62.100 0.000 0.000 1.074 71 T CB 1.159 69.981 68.868 -0.078 0.000 0.984 71 T HN 0.228 nan 8.240 nan 0.000 0.495 72 V N 2.003 121.810 119.914 -0.177 0.000 3.178 72 V HA 0.490 4.610 4.120 0.001 0.000 0.302 72 V C -0.779 175.070 176.094 -0.409 0.000 1.262 72 V CA -1.142 60.879 62.300 -0.464 0.000 1.030 72 V CB 2.477 33.825 31.823 -0.792 0.000 1.074 72 V HN 0.947 nan 8.190 nan 0.000 0.438 73 N N 0.796 119.145 118.700 -0.584 0.000 2.690 73 N HA 0.434 5.175 4.740 0.001 0.000 0.255 73 N C -0.526 174.736 175.510 -0.413 0.000 1.195 73 N CA -0.317 52.511 53.050 -0.370 0.000 0.790 73 N CB 0.572 38.920 38.487 -0.233 0.000 1.216 73 N HN 0.593 nan 8.380 nan 0.000 0.528 74 F N 1.530 121.383 119.950 -0.162 0.000 2.773 74 F HA 0.260 4.787 4.527 0.001 0.000 0.304 74 F C 2.297 178.091 175.800 -0.011 0.000 1.129 74 F CA -0.100 57.843 58.000 -0.095 0.000 1.378 74 F CB 0.316 39.254 39.000 -0.104 0.000 1.095 74 F HN 0.546 nan 8.300 nan 0.000 0.565 75 A N 0.813 123.692 122.820 0.098 0.000 1.971 75 A HA -0.313 4.008 4.320 0.001 0.000 0.222 75 A C 2.506 180.232 177.584 0.236 0.000 1.182 75 A CA 2.102 54.241 52.037 0.171 0.000 0.649 75 A CB -1.133 17.911 19.000 0.074 0.000 0.818 75 A HN 0.386 nan 8.150 nan 0.000 0.458 76 A N 0.581 123.486 122.820 0.142 0.000 1.869 76 A HA -0.251 4.069 4.320 0.001 0.000 0.218 76 A C 1.931 179.647 177.584 0.220 0.000 1.203 76 A CA 2.067 54.182 52.037 0.131 0.000 0.638 76 A CB -0.606 18.440 19.000 0.077 0.000 0.831 76 A HN 0.715 nan 8.150 nan 0.000 0.450 77 E N -1.346 119.008 120.200 0.257 0.000 2.285 77 E HA -0.180 4.170 4.350 0.001 0.000 0.194 77 E C 1.824 178.610 176.600 0.310 0.000 0.997 77 E CA 1.184 57.740 56.400 0.260 0.000 0.845 77 E CB -0.710 29.133 29.700 0.238 0.000 0.782 77 E HN 0.720 nan 8.360 nan 0.000 0.491 78 Y N 1.843 122.287 120.300 0.241 0.000 2.070 78 Y HA -0.251 4.299 4.550 0.001 0.000 0.280 78 Y C 2.151 178.267 175.900 0.361 0.000 1.148 78 Y CA 1.740 60.000 58.100 0.267 0.000 1.125 78 Y CB -0.666 37.956 38.460 0.270 0.000 0.975 78 Y HN 0.124 nan 8.280 nan 0.000 0.492 79 W N 1.635 122.971 121.300 0.060 0.000 2.333 79 W HA -0.239 4.422 4.660 0.001 0.000 0.316 79 W C 1.871 178.425 176.519 0.059 0.000 1.215 79 W CA 2.451 59.813 57.345 0.029 0.000 1.278 79 W CB -0.916 28.595 29.460 0.084 0.000 1.154 79 W HN 0.238 nan 8.180 nan 0.000 0.486 80 D N -0.065 120.596 120.400 0.436 0.000 2.160 80 D HA -0.248 4.393 4.640 0.001 0.000 0.189 80 D C 1.610 178.024 176.300 0.191 0.000 1.003 80 D CA 1.945 56.127 54.000 0.304 0.000 0.846 80 D CB -0.622 40.309 40.800 0.219 0.000 0.949 80 D HN 0.095 nan 8.370 nan 0.000 0.446 81 N N -0.836 117.951 118.700 0.145 0.000 2.236 81 N HA 0.076 4.816 4.740 0.001 0.000 0.196 81 N C 0.572 176.110 175.510 0.047 0.000 1.114 81 N CA 0.076 53.184 53.050 0.097 0.000 0.859 81 N CB 1.807 40.357 38.487 0.105 0.000 0.982 81 N HN 0.103 nan 8.380 nan 0.000 0.493 82 V N -0.750 119.146 119.914 -0.029 0.000 4.197 82 V HA 0.087 4.208 4.120 0.001 0.000 0.176 82 V C 1.323 177.279 176.094 -0.230 0.000 1.208 82 V CA -0.220 62.011 62.300 -0.115 0.000 1.306 82 V CB -0.525 31.261 31.823 -0.062 0.000 1.585 82 V HN -0.054 nan 8.190 nan 0.000 0.552 83 F N 1.754 121.283 119.950 -0.702 0.000 2.236 83 F HA -0.229 4.298 4.527 0.001 0.000 0.302 83 F C 2.225 177.782 175.800 -0.406 0.000 1.073 83 F CA 2.407 60.044 58.000 -0.604 0.000 1.336 83 F CB 0.077 38.539 39.000 -0.895 0.000 1.040 83 F HN 0.355 nan 8.300 nan 0.000 0.507 84 E N 0.361 120.414 120.200 -0.245 0.000 2.015 84 E HA -0.178 4.173 4.350 0.001 0.000 0.191 84 E C 1.940 178.517 176.600 -0.039 0.000 0.991 84 E CA 1.766 58.122 56.400 -0.073 0.000 0.802 84 E CB -0.464 29.307 29.700 0.119 0.000 0.759 84 E HN 0.317 nan 8.360 nan 0.000 0.447 85 L N 0.564 121.772 121.223 -0.025 0.000 2.191 85 L HA -0.051 4.290 4.340 0.001 0.000 0.212 85 L C 2.124 178.959 176.870 -0.059 0.000 1.103 85 L CA 1.221 56.047 54.840 -0.023 0.000 0.769 85 L CB -1.025 41.029 42.059 -0.008 0.000 0.908 85 L HN 0.214 nan 8.230 nan 0.000 0.438 86 F N 0.718 120.491 119.950 -0.295 0.000 2.010 86 F HA -0.250 4.278 4.527 0.002 0.000 0.296 86 F C 2.206 177.806 175.800 -0.334 0.000 1.146 86 F CA 1.680 59.436 58.000 -0.407 0.000 1.181 86 F CB -0.748 37.849 39.000 -0.671 0.000 0.965 86 F HN -0.073 nan 8.300 nan 0.000 0.480 87 L N 0.069 120.924 121.223 -0.614 0.000 2.129 87 L HA -0.252 4.089 4.340 0.001 0.000 0.212 87 L C 2.694 179.433 176.870 -0.220 0.000 1.087 87 L CA 1.017 55.565 54.840 -0.488 0.000 0.757 87 L CB -1.403 40.530 42.059 -0.210 0.000 0.896 87 L HN 0.408 nan 8.230 nan 0.000 0.434 88 A N 0.472 123.206 122.820 -0.143 0.000 1.830 88 A HA -0.255 4.065 4.320 0.001 0.000 0.214 88 A C 2.085 179.625 177.584 -0.073 0.000 1.218 88 A CA 1.810 53.806 52.037 -0.068 0.000 0.628 88 A CB -0.808 18.171 19.000 -0.034 0.000 0.860 88 A HN 0.417 nan 8.150 nan 0.000 0.454 89 E N -1.527 118.618 120.200 -0.091 0.000 2.233 89 E HA -0.255 4.095 4.350 0.001 0.000 0.199 89 E C 1.791 178.364 176.600 -0.045 0.000 1.004 89 E CA 1.503 57.858 56.400 -0.074 0.000 0.819 89 E CB -0.327 29.314 29.700 -0.098 0.000 0.738 89 E HN 0.802 nan 8.360 nan 0.000 0.478 90 Y N 0.825 121.005 120.300 -0.200 0.000 2.153 90 Y HA -0.196 4.355 4.550 0.002 0.000 0.289 90 Y C 2.724 178.516 175.900 -0.179 0.000 1.127 90 Y CA 0.879 58.846 58.100 -0.222 0.000 1.131 90 Y CB 0.117 38.329 38.460 -0.414 0.000 0.995 90 Y HN -0.097 nan 8.280 nan 0.000 0.505 91 K N 0.600 121.001 120.400 0.001 0.000 2.127 91 K HA -0.229 4.092 4.320 0.001 0.000 0.208 91 K C 1.606 178.186 176.600 -0.034 0.000 1.047 91 K CA 1.260 57.514 56.287 -0.055 0.000 0.927 91 K CB -0.248 32.223 32.500 -0.048 0.000 0.716 91 K HN 0.269 nan 8.250 nan 0.000 0.450 92 A N 0.511 123.328 122.820 -0.006 0.000 2.265 92 A HA 0.193 4.514 4.320 0.001 0.000 0.213 92 A C 0.813 178.410 177.584 0.022 0.000 1.255 92 A CA 0.628 52.667 52.037 0.003 0.000 0.862 92 A CB -0.721 18.283 19.000 0.006 0.000 0.852 92 A HN 0.510 nan 8.150 nan 0.000 0.484 93 G N -0.233 108.584 108.800 0.028 0.000 2.350 93 G HA2 -0.249 3.712 3.960 0.001 0.000 0.298 93 G HA3 -0.249 3.712 3.960 0.001 0.000 0.298 93 G C 0.061 175.019 174.900 0.097 0.000 1.037 93 G CA 0.679 45.811 45.100 0.053 0.000 1.074 93 G HN 0.729 nan 8.290 nan 0.000 0.511 94 R N -1.275 119.307 120.500 0.137 0.000 2.855 94 R HA 0.669 5.009 4.340 0.001 0.000 0.266 94 R C -0.751 175.657 176.300 0.180 0.000 1.034 94 R CA -0.789 55.385 56.100 0.123 0.000 0.944 94 R CB 1.487 31.821 30.300 0.057 0.000 1.219 94 R HN 0.137 nan 8.270 nan 0.000 0.474 95 T N 3.776 118.408 114.554 0.131 0.000 2.821 95 T HA 0.330 4.681 4.350 0.001 0.000 0.307 95 T C -2.478 172.197 174.700 -0.040 0.000 1.034 95 T CA -1.296 60.877 62.100 0.123 0.000 0.953 95 T CB 1.344 70.348 68.868 0.226 0.000 0.968 95 T HN 0.295 nan 8.240 nan 0.000 0.462 96 P HA 0.326 nan 4.420 nan 0.000 0.287 96 P C -0.715 176.540 177.300 -0.076 0.000 1.270 96 P CA -0.835 62.159 63.100 -0.176 0.000 0.844 96 P CB 1.135 32.665 31.700 -0.285 0.000 1.068 97 N N 3.050 121.732 118.700 -0.031 0.000 2.955 97 N HA 0.142 4.882 4.740 0.001 0.000 0.242 97 N C -1.429 174.013 175.510 -0.114 0.000 1.123 97 N CA -2.385 50.640 53.050 -0.042 0.000 0.949 97 N CB 0.436 38.926 38.487 0.005 0.000 1.214 97 N HN 0.220 nan 8.380 nan 0.000 0.504 98 P HA -0.215 nan 4.420 nan 0.000 0.214 98 P C 0.641 177.807 177.300 -0.222 0.000 1.164 98 P CA 1.468 64.405 63.100 -0.272 0.000 0.942 98 P CB 0.378 31.715 31.700 -0.605 0.000 0.791 99 D N -0.546 119.662 120.400 -0.319 0.000 2.200 99 D HA -0.208 4.432 4.640 0.001 0.000 0.192 99 D C 1.817 177.937 176.300 -0.300 0.000 1.008 99 D CA 0.972 54.734 54.000 -0.396 0.000 0.872 99 D CB -1.069 39.327 40.800 -0.672 0.000 0.923 99 D HN 0.139 nan 8.370 nan 0.000 0.447 100 I N -0.363 120.069 120.570 -0.230 0.000 2.657 100 I HA -0.161 4.010 4.170 0.001 0.000 0.261 100 I C 1.616 177.647 176.117 -0.143 0.000 1.212 100 I CA 1.119 62.334 61.300 -0.142 0.000 1.453 100 I CB 0.096 38.060 38.000 -0.061 0.000 1.092 100 I HN 0.039 nan 8.210 nan 0.000 0.452 101 L N -1.950 119.210 121.223 -0.105 0.000 2.575 101 L HA 0.030 4.371 4.340 0.001 0.000 0.228 101 L C 2.342 179.228 176.870 0.026 0.000 1.075 101 L CA 0.199 55.004 54.840 -0.058 0.000 0.867 101 L CB -0.210 41.828 42.059 -0.034 0.000 1.097 101 L HN 0.251 nan 8.230 nan 0.000 0.485 102 C N 0.430 119.741 119.300 0.019 0.000 2.409 102 C HA -0.130 4.331 4.460 0.001 0.000 0.284 102 C C 2.443 177.495 174.990 0.104 0.000 1.354 102 C CA 1.207 60.276 59.018 0.085 0.000 1.787 102 C CB -0.880 26.789 27.740 -0.118 0.000 1.900 102 C HN 0.546 nan 8.230 nan 0.000 0.520 103 N N -0.067 118.688 118.700 0.092 0.000 2.432 103 N HA -0.015 4.725 4.740 0.001 0.000 0.174 103 N C 1.796 177.463 175.510 0.262 0.000 1.037 103 N CA 0.505 53.715 53.050 0.267 0.000 0.892 103 N CB -0.414 38.247 38.487 0.289 0.000 1.049 103 N HN 0.648 nan 8.380 nan 0.000 0.442 104 K N 1.294 121.740 120.400 0.078 0.000 2.103 104 K HA -0.014 4.306 4.320 0.001 0.000 0.204 104 K C 0.888 177.532 176.600 0.072 0.000 1.052 104 K CA 1.057 57.358 56.287 0.023 0.000 0.945 104 K CB 0.322 32.752 32.500 -0.117 0.000 0.722 104 K HN 0.031 nan 8.250 nan 0.000 0.443 105 E N -0.408 119.845 120.200 0.087 0.000 2.431 105 E HA 0.043 4.393 4.350 0.001 0.000 0.200 105 E C 1.061 177.716 176.600 0.092 0.000 0.995 105 E CA 0.295 56.750 56.400 0.092 0.000 0.915 105 E CB 0.503 30.263 29.700 0.100 0.000 0.930 105 E HN 0.246 nan 8.360 nan 0.000 0.496 106 I N 0.404 121.048 120.570 0.124 0.000 4.222 106 I HA -0.039 4.132 4.170 0.001 0.000 0.256 106 I C 1.592 177.741 176.117 0.053 0.000 0.969 106 I CA 0.047 61.390 61.300 0.072 0.000 2.156 106 I CB -0.329 37.792 38.000 0.202 0.000 1.559 106 I HN -0.260 nan 8.210 nan 0.000 0.467 107 K N 0.656 121.118 120.400 0.103 0.000 2.455 107 K HA -0.176 4.145 4.320 0.001 0.000 0.200 107 K C 0.198 176.377 176.600 -0.702 0.000 1.045 107 K CA 1.828 58.034 56.287 -0.136 0.000 0.932 107 K CB -0.361 32.066 32.500 -0.122 0.000 0.754 107 K HN 0.240 nan 8.250 nan 0.000 0.486 108 F N -0.551 119.417 119.950 0.029 0.000 2.811 108 F HA 0.277 4.805 4.527 0.001 0.000 0.342 108 F C 0.996 176.795 175.800 -0.002 0.000 1.203 108 F CA -0.447 57.543 58.000 -0.017 0.000 1.173 108 F CB 0.685 39.682 39.000 -0.006 0.000 1.094 108 F HN -0.155 nan 8.300 nan 0.000 0.510 109 K N -0.559 119.884 120.400 0.071 0.000 2.889 109 K HA 0.382 4.703 4.320 0.001 0.000 0.271 109 K C 1.925 178.521 176.600 -0.007 0.000 2.413 109 K CA 0.761 57.083 56.287 0.058 0.000 1.326 109 K CB -0.529 32.011 32.500 0.067 0.000 2.681 109 K HN -0.138 nan 8.250 nan 0.000 0.360 110 A N 2.043 124.797 122.820 -0.110 0.000 1.894 110 A HA -0.265 4.055 4.320 0.001 0.000 0.220 110 A C 1.958 179.246 177.584 -0.493 0.000 1.237 110 A CA 2.292 54.080 52.037 -0.414 0.000 0.660 110 A CB -1.324 17.280 19.000 -0.660 0.000 0.835 110 A HN 0.537 nan 8.150 nan 0.000 0.461 111 F N -0.447 119.202 119.950 -0.502 0.000 1.990 111 F HA -0.156 4.372 4.527 0.001 0.000 0.294 111 F C 2.139 177.954 175.800 0.025 0.000 1.177 111 F CA 1.517 59.407 58.000 -0.183 0.000 1.167 111 F CB -0.342 38.575 39.000 -0.137 0.000 0.971 111 F HN 0.248 nan 8.300 nan 0.000 0.483 112 L N 1.522 122.838 121.223 0.155 0.000 2.149 112 L HA -0.360 3.980 4.340 0.001 0.000 0.223 112 L C 2.219 179.188 176.870 0.164 0.000 1.089 112 L CA 2.625 57.479 54.840 0.023 0.000 0.800 112 L CB -1.317 40.727 42.059 -0.025 0.000 0.897 112 L HN 0.575 nan 8.230 nan 0.000 0.443 113 E N -1.075 119.233 120.200 0.180 0.000 2.000 113 E HA -0.338 4.012 4.350 0.001 0.000 0.199 113 E C 2.137 178.903 176.600 0.278 0.000 1.011 113 E CA 1.660 58.173 56.400 0.189 0.000 0.836 113 E CB -0.642 29.161 29.700 0.171 0.000 0.778 113 E HN 0.473 nan 8.360 nan 0.000 0.462 114 F N 0.982 121.084 119.950 0.254 0.000 2.549 114 F HA -0.156 4.372 4.527 0.001 0.000 0.295 114 F C 1.592 177.566 175.800 0.290 0.000 1.124 114 F CA 0.960 59.148 58.000 0.314 0.000 1.482 114 F CB -0.164 39.165 39.000 0.547 0.000 1.108 114 F HN 0.170 nan 8.300 nan 0.000 0.602 115 A N 0.096 123.095 122.820 0.298 0.000 1.854 115 A HA 0.118 4.439 4.320 0.001 0.000 0.214 115 A C 2.353 179.953 177.584 0.027 0.000 1.192 115 A CA 1.405 53.576 52.037 0.223 0.000 0.611 115 A CB -1.228 17.920 19.000 0.247 0.000 0.832 115 A HN 0.426 nan 8.150 nan 0.000 0.442 116 A N -0.974 121.861 122.820 0.024 0.000 2.014 116 A HA 0.131 4.451 4.320 0.001 0.000 0.210 116 A C 1.792 179.352 177.584 -0.041 0.000 1.188 116 A CA 0.953 52.983 52.037 -0.012 0.000 0.731 116 A CB -0.287 18.715 19.000 0.003 0.000 0.858 116 A HN 0.513 nan 8.150 nan 0.000 0.464 117 E N -0.205 119.981 120.200 -0.025 0.000 2.204 117 E HA -0.172 4.179 4.350 0.001 0.000 0.195 117 E C 0.610 177.152 176.600 -0.097 0.000 0.990 117 E CA 1.493 57.881 56.400 -0.020 0.000 0.821 117 E CB 0.043 29.777 29.700 0.057 0.000 0.750 117 E HN 0.699 nan 8.360 nan 0.000 0.477 118 D N -1.354 118.893 120.400 -0.256 0.000 3.054 118 D HA 0.089 4.730 4.640 0.001 0.000 0.209 118 D C 1.528 177.645 176.300 -0.305 0.000 1.527 118 D CA -0.261 53.524 54.000 -0.359 0.000 1.427 118 D CB -0.381 39.959 40.800 -0.767 0.000 1.059 118 D HN -0.102 nan 8.370 nan 0.000 0.243 119 L N 1.067 122.029 121.223 -0.435 0.000 2.283 119 L HA -0.017 4.324 4.340 0.001 0.000 0.217 119 L C 0.830 177.682 176.870 -0.029 0.000 1.104 119 L CA 1.104 55.868 54.840 -0.126 0.000 0.772 119 L CB -1.312 40.749 42.059 0.004 0.000 0.899 119 L HN 0.377 nan 8.230 nan 0.000 0.439 120 G N 0.545 109.307 108.800 -0.064 0.000 2.342 120 G HA2 -0.032 3.928 3.960 0.001 0.000 0.267 120 G HA3 -0.032 3.928 3.960 0.001 0.000 0.267 120 G C -0.051 174.853 174.900 0.006 0.000 0.922 120 G CA 0.253 45.337 45.100 -0.026 0.000 1.342 120 G HN 0.694 nan 8.290 nan 0.000 0.430 121 A N 1.035 123.865 122.820 0.015 0.000 2.530 121 A HA 0.903 5.224 4.320 0.001 0.000 0.288 121 A C 0.302 177.875 177.584 -0.019 0.000 1.172 121 A CA 0.183 52.236 52.037 0.026 0.000 0.733 121 A CB 1.259 20.309 19.000 0.082 0.000 1.320 121 A HN 0.833 nan 8.150 nan 0.000 0.419 122 D N -1.064 119.297 120.400 -0.065 0.000 2.720 122 D HA 0.287 4.928 4.640 0.001 0.000 0.285 122 D C -1.053 175.022 176.300 -0.375 0.000 1.359 122 D CA 0.228 54.093 54.000 -0.225 0.000 0.818 122 D CB -0.254 40.352 40.800 -0.324 0.000 1.108 122 D HN 0.452 nan 8.370 nan 0.000 0.474 123 Y N 0.141 120.456 120.300 0.024 0.000 2.226 123 Y HA 0.182 4.733 4.550 0.001 0.000 0.314 123 Y C -1.023 174.852 175.900 -0.040 0.000 1.268 123 Y CA -1.040 57.060 58.100 0.000 0.000 1.271 123 Y CB 1.347 39.847 38.460 0.067 0.000 1.294 123 Y HN -0.028 nan 8.280 nan 0.000 0.392 124 I N 3.379 123.987 120.570 0.062 0.000 2.488 124 I HA 0.830 5.001 4.170 0.001 0.000 0.299 124 I C -0.713 175.329 176.117 -0.126 0.000 0.984 124 I CA -0.421 60.795 61.300 -0.140 0.000 1.250 124 I CB 1.154 38.885 38.000 -0.449 0.000 1.389 124 I HN 0.687 nan 8.210 nan 0.000 0.488 125 A N 5.101 127.855 122.820 -0.110 0.000 2.414 125 A HA 0.594 4.915 4.320 0.001 0.000 0.286 125 A C -0.327 177.276 177.584 0.032 0.000 1.073 125 A CA -0.458 51.574 52.037 -0.008 0.000 0.727 125 A CB 1.161 20.145 19.000 -0.027 0.000 1.215 125 A HN 0.733 nan 8.150 nan 0.000 0.430 126 T N -0.757 113.852 114.554 0.093 0.000 2.897 126 T HA 0.625 4.976 4.350 0.001 0.000 0.278 126 T C 0.925 175.681 174.700 0.093 0.000 0.981 126 T CA 0.076 62.180 62.100 0.008 0.000 0.973 126 T CB 1.614 70.288 68.868 -0.323 0.000 1.092 126 T HN 1.144 nan 8.240 nan 0.000 0.543 127 G N -1.227 107.653 108.800 0.134 0.000 3.434 127 G HA2 0.163 4.124 3.960 0.001 0.000 0.258 127 G HA3 0.163 4.124 3.960 0.001 0.000 0.258 127 G C 0.266 175.264 174.900 0.162 0.000 1.128 127 G CA -0.437 44.739 45.100 0.126 0.000 0.792 127 G HN 0.886 nan 8.290 nan 0.000 0.539 128 H N 0.075 119.096 119.070 -0.081 0.000 3.145 128 H HA -0.080 4.477 4.556 0.001 0.000 0.288 128 H C -0.535 174.725 175.328 -0.114 0.000 0.969 128 H CA -0.286 55.685 56.048 -0.129 0.000 1.444 128 H CB 0.751 30.334 29.762 -0.298 0.000 1.500 128 H HN 0.265 nan 8.280 nan 0.000 0.552 129 Y N 5.398 125.696 120.300 -0.003 0.000 2.517 129 Y HA 0.216 4.766 4.550 0.001 0.000 0.341 129 Y C -0.306 175.581 175.900 -0.021 0.000 1.247 129 Y CA -0.240 57.858 58.100 -0.002 0.000 1.774 129 Y CB -0.284 38.182 38.460 0.010 0.000 1.641 129 Y HN 0.335 nan 8.280 nan 0.000 0.457 130 V N 5.342 125.308 119.914 0.087 0.000 3.226 130 V HA 0.660 4.781 4.120 0.001 0.000 0.304 130 V C -1.559 174.596 176.094 0.101 0.000 1.336 130 V CA -0.949 61.404 62.300 0.089 0.000 1.066 130 V CB 2.653 34.454 31.823 -0.036 0.000 1.087 130 V HN 0.574 nan 8.190 nan 0.000 0.451 131 R N 1.024 121.645 120.500 0.201 0.000 2.836 131 R HA 0.697 5.037 4.340 0.001 0.000 0.269 131 R C -1.258 175.217 176.300 0.291 0.000 1.010 131 R CA -0.889 55.362 56.100 0.251 0.000 0.930 131 R CB 2.252 32.631 30.300 0.132 0.000 1.218 131 R HN 0.778 nan 8.270 nan 0.000 0.473 132 R N 0.706 121.317 120.500 0.184 0.000 2.534 132 R HA 0.720 5.061 4.340 0.001 0.000 0.301 132 R C -1.798 174.514 176.300 0.019 0.000 0.961 132 R CA -0.424 55.711 56.100 0.058 0.000 0.871 132 R CB 1.928 32.140 30.300 -0.147 0.000 1.170 132 R HN 0.734 nan 8.270 nan 0.000 0.446 133 A N 4.102 126.939 122.820 0.029 0.000 2.411 133 A HA 0.350 4.670 4.320 0.001 0.000 0.285 133 A C -1.621 175.976 177.584 0.022 0.000 1.129 133 A CA -0.892 51.159 52.037 0.023 0.000 0.736 133 A CB 1.238 20.262 19.000 0.040 0.000 1.186 133 A HN 0.835 nan 8.150 nan 0.000 0.445 134 D N 0.792 121.198 120.400 0.010 0.000 2.256 134 D HA 0.570 5.210 4.640 0.001 0.000 0.250 134 D C -0.215 176.098 176.300 0.022 0.000 1.093 134 D CA 0.200 54.210 54.000 0.017 0.000 0.882 134 D CB 1.795 42.599 40.800 0.007 0.000 1.185 134 D HN 0.268 nan 8.370 nan 0.000 0.437 135 V N 1.560 121.491 119.914 0.028 0.000 3.120 135 V HA 0.166 4.287 4.120 0.001 0.000 0.303 135 V C -0.645 175.466 176.094 0.028 0.000 1.238 135 V CA -1.069 61.247 62.300 0.026 0.000 1.008 135 V CB 2.217 34.057 31.823 0.028 0.000 1.064 135 V HN 0.590 nan 8.190 nan 0.000 0.434 136 D N 2.498 122.911 120.400 0.022 0.000 2.782 136 D HA -0.194 4.447 4.640 0.001 0.000 0.231 136 D C 1.347 177.662 176.300 0.025 0.000 1.163 136 D CA 2.388 56.401 54.000 0.022 0.000 0.680 136 D CB -1.054 39.759 40.800 0.023 0.000 1.062 136 D HN 1.640 nan 8.370 nan 0.000 0.425 137 G N -1.019 107.794 108.800 0.021 0.000 2.205 137 G HA2 -0.390 3.571 3.960 0.001 0.000 0.261 137 G HA3 -0.390 3.571 3.960 0.001 0.000 0.261 137 G C 0.393 175.307 174.900 0.023 0.000 0.980 137 G CA 0.625 45.735 45.100 0.017 0.000 0.632 137 G HN 0.522 nan 8.290 nan 0.000 0.533 138 K N 0.981 121.412 120.400 0.051 0.000 2.307 138 K HA 0.555 4.875 4.320 0.001 0.000 0.263 138 K C 0.159 176.813 176.600 0.091 0.000 0.973 138 K CA -0.169 56.178 56.287 0.100 0.000 0.846 138 K CB 1.362 33.957 32.500 0.160 0.000 1.100 138 K HN 0.122 nan 8.250 nan 0.000 0.438 139 S N 3.286 119.038 115.700 0.087 0.000 2.498 139 S HA 0.136 4.607 4.470 0.001 0.000 0.281 139 S C -0.253 174.406 174.600 0.099 0.000 1.265 139 S CA -0.066 58.174 58.200 0.067 0.000 1.071 139 S CB 0.255 63.478 63.200 0.039 0.000 0.894 139 S HN 0.506 nan 8.310 nan 0.000 0.491 140 R N 2.833 123.374 120.500 0.068 0.000 2.711 140 R HA 0.594 4.935 4.340 0.001 0.000 0.284 140 R C -0.997 175.351 176.300 0.081 0.000 0.968 140 R CA -0.861 55.284 56.100 0.075 0.000 0.924 140 R CB 1.107 31.448 30.300 0.067 0.000 1.162 140 R HN 0.593 nan 8.270 nan 0.000 0.465 141 L N 4.502 125.779 121.223 0.090 0.000 2.357 141 L HA 0.615 4.956 4.340 0.001 0.000 0.273 141 L C -1.657 175.290 176.870 0.128 0.000 1.080 141 L CA -0.383 54.528 54.840 0.118 0.000 0.803 141 L CB 1.298 43.414 42.059 0.094 0.000 1.174 141 L HN 0.561 nan 8.230 nan 0.000 0.443 142 L N 1.981 123.301 121.223 0.161 0.000 2.735 142 L HA 0.493 4.833 4.340 0.001 0.000 0.258 142 L C -0.726 176.258 176.870 0.189 0.000 0.920 142 L CA -1.071 53.876 54.840 0.178 0.000 0.958 142 L CB 1.219 43.366 42.059 0.147 0.000 1.499 142 L HN 0.712 nan 8.230 nan 0.000 0.441 143 R N 1.128 121.761 120.500 0.222 0.000 2.697 143 R HA 0.550 4.890 4.340 0.001 0.000 0.265 143 R C 0.473 176.878 176.300 0.174 0.000 1.009 143 R CA 0.201 56.416 56.100 0.192 0.000 1.099 143 R CB -0.129 30.263 30.300 0.155 0.000 0.965 143 R HN 0.931 nan 8.270 nan 0.000 0.428 144 G N 2.066 111.010 108.800 0.239 0.000 2.508 144 G HA2 0.323 4.284 3.960 0.001 0.000 0.278 144 G HA3 0.323 4.284 3.960 0.001 0.000 0.278 144 G C 0.284 175.352 174.900 0.280 0.000 1.389 144 G CA -1.147 44.124 45.100 0.285 0.000 1.050 144 G HN 0.437 nan 8.290 nan 0.000 0.522 145 L N -1.588 119.824 121.223 0.316 0.000 2.553 145 L HA 0.214 4.555 4.340 0.001 0.000 0.185 145 L C 0.767 177.751 176.870 0.189 0.000 1.137 145 L CA -0.102 54.862 54.840 0.207 0.000 0.919 145 L CB -0.166 41.995 42.059 0.171 0.000 1.560 145 L HN 0.468 nan 8.230 nan 0.000 0.515 146 D N -0.389 120.062 120.400 0.085 0.000 2.811 146 D HA -0.199 4.442 4.640 0.001 0.000 0.231 146 D C 1.352 177.574 176.300 -0.130 0.000 1.157 146 D CA 0.971 54.947 54.000 -0.039 0.000 0.716 146 D CB -0.874 39.864 40.800 -0.102 0.000 1.077 146 D HN 0.621 nan 8.370 nan 0.000 0.428 147 S N -0.570 115.087 115.700 -0.073 0.000 2.469 147 S HA -0.468 4.002 4.470 0.001 0.000 0.309 147 S C 1.760 176.265 174.600 -0.158 0.000 1.209 147 S CA 2.488 60.627 58.200 -0.102 0.000 1.281 147 S CB -0.474 62.672 63.200 -0.089 0.000 1.265 147 S HN 0.704 nan 8.310 nan 0.000 0.452 148 N N 0.797 119.405 118.700 -0.154 0.000 2.100 148 N HA -0.227 4.514 4.740 0.001 0.000 0.199 148 N C 0.675 176.059 175.510 -0.210 0.000 1.017 148 N CA 1.667 54.612 53.050 -0.175 0.000 0.890 148 N CB -0.172 38.227 38.487 -0.146 0.000 1.080 148 N HN 0.445 nan 8.380 nan 0.000 0.525 149 K N 1.036 121.293 120.400 -0.239 0.000 2.310 149 K HA 0.013 4.334 4.320 0.001 0.000 0.290 149 K C -1.417 174.938 176.600 -0.408 0.000 1.077 149 K CA -0.136 55.984 56.287 -0.278 0.000 0.922 149 K CB 0.418 32.745 32.500 -0.288 0.000 1.057 149 K HN 0.292 nan 8.250 nan 0.000 0.479 150 D N 3.478 123.749 120.400 -0.216 0.000 2.685 150 D HA 0.015 4.656 4.640 0.001 0.000 0.236 150 D C -0.653 175.656 176.300 0.015 0.000 1.233 150 D CA -0.350 53.570 54.000 -0.133 0.000 0.760 150 D CB 1.380 42.131 40.800 -0.081 0.000 1.410 150 D HN 0.574 nan 8.370 nan 0.000 0.439 151 Q N 0.420 120.231 119.800 0.018 0.000 2.159 151 Q HA 0.135 4.475 4.340 0.001 0.000 0.217 151 Q C 1.696 177.633 176.000 -0.105 0.000 0.818 151 Q CA 0.137 55.870 55.803 -0.118 0.000 1.008 151 Q CB 0.744 29.448 28.738 -0.057 0.000 1.148 151 Q HN 0.575 nan 8.270 nan 0.000 0.491 152 S N 0.035 115.765 115.700 0.051 0.000 2.399 152 S HA -0.355 4.116 4.470 0.001 0.000 0.235 152 S C 1.699 176.375 174.600 0.126 0.000 1.063 152 S CA 1.595 59.881 58.200 0.143 0.000 1.070 152 S CB -0.726 62.684 63.200 0.351 0.000 0.904 152 S HN 0.574 nan 8.310 nan 0.000 0.456 153 Y N 2.488 122.745 120.300 -0.070 0.000 2.102 153 Y HA -0.208 4.343 4.550 0.001 0.000 0.280 153 Y C 1.892 177.783 175.900 -0.015 0.000 1.178 153 Y CA 1.308 59.340 58.100 -0.113 0.000 1.146 153 Y CB -0.962 37.328 38.460 -0.283 0.000 0.968 153 Y HN 0.364 nan 8.280 nan 0.000 0.504 154 F N -0.432 119.490 119.950 -0.047 0.000 2.641 154 F HA -0.068 4.460 4.527 0.001 0.000 0.298 154 F C 0.979 176.703 175.800 -0.126 0.000 1.146 154 F CA 0.181 58.067 58.000 -0.190 0.000 1.464 154 F CB -0.090 38.763 39.000 -0.245 0.000 1.101 154 F HN 0.003 nan 8.300 nan 0.000 0.585 155 L N -0.451 120.812 121.223 0.067 0.000 3.141 155 L HA 0.112 4.453 4.340 0.001 0.000 0.267 155 L C 1.064 177.889 176.870 -0.075 0.000 1.281 155 L CA -0.383 54.422 54.840 -0.058 0.000 1.037 155 L CB -0.862 41.133 42.059 -0.108 0.000 1.407 155 L HN 0.210 nan 8.230 nan 0.000 0.566 156 Y N -1.224 118.978 120.300 -0.163 0.000 2.509 156 Y HA -0.097 4.453 4.550 0.001 0.000 0.293 156 Y C 2.351 178.148 175.900 -0.171 0.000 1.133 156 Y CA 0.893 58.897 58.100 -0.160 0.000 1.283 156 Y CB -0.901 37.455 38.460 -0.172 0.000 1.001 156 Y HN 0.252 nan 8.280 nan 0.000 0.555 157 T N -0.445 113.663 114.554 -0.743 0.000 2.857 157 T HA -0.009 4.341 4.350 0.001 0.000 0.266 157 T C 0.961 175.510 174.700 -0.252 0.000 1.048 157 T CA 0.323 62.010 62.100 -0.689 0.000 1.139 157 T CB -0.778 67.665 68.868 -0.709 0.000 0.874 157 T HN 0.292 nan 8.240 nan 0.000 0.455 158 L N 2.632 123.726 121.223 -0.215 0.000 2.503 158 L HA 0.195 4.535 4.340 0.001 0.000 0.287 158 L C 0.954 177.800 176.870 -0.041 0.000 1.252 158 L CA -0.191 54.568 54.840 -0.135 0.000 0.835 158 L CB 0.052 41.970 42.059 -0.235 0.000 1.099 158 L HN 0.463 nan 8.230 nan 0.000 0.516 159 S N -1.496 114.212 115.700 0.014 0.000 2.677 159 S HA 0.309 4.780 4.470 0.001 0.000 0.304 159 S C 0.831 175.519 174.600 0.147 0.000 1.108 159 S CA -0.476 57.757 58.200 0.055 0.000 0.944 159 S CB 1.320 64.581 63.200 0.101 0.000 1.127 159 S HN 0.811 nan 8.310 nan 0.000 0.511 160 H N 0.095 119.181 119.070 0.026 0.000 2.290 160 H HA -0.077 4.479 4.556 0.001 0.000 0.298 160 H C 1.388 176.723 175.328 0.012 0.000 1.087 160 H CA 1.202 57.261 56.048 0.018 0.000 1.291 160 H CB -0.488 29.289 29.762 0.025 0.000 1.369 160 H HN 0.590 nan 8.280 nan 0.000 0.492 161 E N 1.385 121.758 120.200 0.288 0.000 2.037 161 E HA -0.263 4.087 4.350 0.001 0.000 0.214 161 E C 2.367 179.007 176.600 0.067 0.000 1.041 161 E CA 1.757 58.181 56.400 0.039 0.000 0.872 161 E CB -0.574 29.180 29.700 0.089 0.000 0.785 161 E HN 0.693 nan 8.360 nan 0.000 0.476 162 Q N 0.160 120.022 119.800 0.103 0.000 2.062 162 Q HA -0.205 4.136 4.340 0.001 0.000 0.209 162 Q C 2.505 178.547 176.000 0.071 0.000 0.996 162 Q CA 1.797 57.660 55.803 0.101 0.000 0.859 162 Q CB -0.441 28.366 28.738 0.116 0.000 0.920 162 Q HN 0.370 nan 8.270 nan 0.000 0.415 163 I N 0.822 121.408 120.570 0.028 0.000 2.099 163 I HA -0.330 3.841 4.170 0.001 0.000 0.239 163 I C 2.589 178.635 176.117 -0.119 0.000 1.066 163 I CA 1.055 62.319 61.300 -0.061 0.000 1.324 163 I CB -0.753 37.233 38.000 -0.023 0.000 1.037 163 I HN 0.218 nan 8.210 nan 0.000 0.401 164 A N 0.020 122.815 122.820 -0.041 0.000 1.915 164 A HA -0.338 3.982 4.320 0.001 0.000 0.220 164 A C 2.256 179.850 177.584 0.018 0.000 1.198 164 A CA 2.241 54.260 52.037 -0.030 0.000 0.647 164 A CB -0.873 18.120 19.000 -0.012 0.000 0.825 164 A HN 0.586 nan 8.150 nan 0.000 0.456 165 Q N -0.375 119.455 119.800 0.049 0.000 2.444 165 Q HA 0.094 4.435 4.340 0.001 0.000 0.206 165 Q C -0.320 175.749 176.000 0.115 0.000 0.948 165 Q CA 0.073 55.961 55.803 0.142 0.000 0.946 165 Q CB 0.030 28.817 28.738 0.082 0.000 1.027 165 Q HN 0.621 nan 8.270 nan 0.000 0.513 166 S N -0.264 115.385 115.700 -0.084 0.000 2.621 166 S HA 0.554 5.025 4.470 0.001 0.000 0.302 166 S C -0.816 173.458 174.600 -0.543 0.000 1.093 166 S CA -0.660 57.398 58.200 -0.237 0.000 1.017 166 S CB 1.534 64.629 63.200 -0.176 0.000 1.077 166 S HN 0.248 nan 8.310 nan 0.000 0.517 167 L N 2.186 123.120 121.223 -0.482 0.000 2.381 167 L HA 0.542 4.883 4.340 0.001 0.000 0.274 167 L C -1.585 175.197 176.870 -0.147 0.000 0.988 167 L CA -0.393 54.161 54.840 -0.476 0.000 0.824 167 L CB 1.178 42.975 42.059 -0.438 0.000 1.263 167 L HN 0.691 nan 8.230 nan 0.000 0.410 168 F N 4.938 124.816 119.950 -0.120 0.000 2.363 168 F HA 0.288 4.816 4.527 0.001 0.000 0.366 168 F C -1.339 174.395 175.800 -0.110 0.000 1.083 168 F CA -1.560 56.393 58.000 -0.078 0.000 1.176 168 F CB 1.047 40.026 39.000 -0.035 0.000 1.432 168 F HN 0.443 nan 8.300 nan 0.000 0.482 169 P HA -0.166 nan 4.420 nan 0.000 0.212 169 P C 1.674 178.941 177.300 -0.056 0.000 1.180 169 P CA 1.516 64.598 63.100 -0.030 0.000 0.902 169 P CB 0.009 31.681 31.700 -0.047 0.000 0.778 170 V N -2.152 117.714 119.914 -0.079 0.000 2.759 170 V HA 0.047 4.168 4.120 0.001 0.000 0.256 170 V C 2.547 178.348 176.094 -0.488 0.000 1.080 170 V CA 1.746 63.931 62.300 -0.192 0.000 1.101 170 V CB -2.328 29.412 31.823 -0.138 0.000 0.698 170 V HN 0.129 nan 8.190 nan 0.000 0.477 171 G N 0.060 108.596 108.800 -0.440 0.000 2.564 171 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 171 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 171 G C 1.431 176.103 174.900 -0.380 0.000 1.120 171 G CA 0.931 45.681 45.100 -0.585 0.000 0.752 171 G HN 0.592 nan 8.290 nan 0.000 0.558 172 E N -0.386 119.668 120.200 -0.243 0.000 2.166 172 E HA 0.155 4.505 4.350 0.001 0.000 0.192 172 E C 1.818 178.375 176.600 -0.072 0.000 0.967 172 E CA -0.163 56.179 56.400 -0.097 0.000 0.840 172 E CB 0.065 29.737 29.700 -0.047 0.000 0.795 172 E HN 0.382 nan 8.360 nan 0.000 0.470 173 L N 0.969 122.121 121.223 -0.119 0.000 2.553 173 L HA 0.085 4.426 4.340 0.001 0.000 0.185 173 L C 0.598 177.531 176.870 0.105 0.000 1.137 173 L CA 0.257 55.090 54.840 -0.011 0.000 0.919 173 L CB 0.103 42.163 42.059 0.000 0.000 1.560 173 L HN -0.109 nan 8.230 nan 0.000 0.515 174 E N -0.449 119.856 120.200 0.175 0.000 2.260 174 E HA 0.113 4.464 4.350 0.001 0.000 0.266 174 E C -0.286 176.455 176.600 0.235 0.000 0.887 174 E CA -0.595 55.958 56.400 0.255 0.000 0.777 174 E CB 2.350 32.130 29.700 0.133 0.000 1.205 174 E HN 0.285 nan 8.360 nan 0.000 0.414 175 K N 3.636 124.214 120.400 0.298 0.000 2.108 175 K HA -0.224 4.097 4.320 0.001 0.000 0.219 175 K C -0.769 175.889 176.600 0.097 0.000 1.054 175 K CA 2.651 59.048 56.287 0.182 0.000 0.945 175 K CB -0.965 31.554 32.500 0.032 0.000 0.728 175 K HN 0.359 nan 8.250 nan 0.000 0.462 176 P HA -0.192 nan 4.420 nan 0.000 0.216 176 P C 0.961 178.284 177.300 0.038 0.000 1.150 176 P CA 1.618 64.740 63.100 0.035 0.000 0.837 176 P CB -0.058 31.656 31.700 0.022 0.000 0.786 177 Q N -0.153 119.680 119.800 0.055 0.000 2.002 177 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 177 Q C 2.427 178.450 176.000 0.039 0.000 0.988 177 Q CA 1.746 57.577 55.803 0.046 0.000 0.843 177 Q CB -0.957 27.819 28.738 0.063 0.000 0.908 177 Q HN 0.047 nan 8.270 nan 0.000 0.420 178 V N 0.912 120.864 119.914 0.064 0.000 2.220 178 V HA -0.347 3.773 4.120 0.001 0.000 0.250 178 V C 2.157 178.265 176.094 0.023 0.000 1.056 178 V CA 2.341 64.674 62.300 0.056 0.000 1.016 178 V CB -0.624 31.256 31.823 0.095 0.000 0.639 178 V HN 0.307 nan 8.190 nan 0.000 0.446 179 R N -0.531 119.988 120.500 0.031 0.000 2.371 179 R HA -0.147 4.194 4.340 0.001 0.000 0.226 179 R C 2.072 178.363 176.300 -0.014 0.000 1.132 179 R CA 0.988 57.094 56.100 0.009 0.000 1.027 179 R CB -0.002 30.307 30.300 0.014 0.000 0.848 179 R HN 0.445 nan 8.270 nan 0.000 0.479 180 K N -0.466 119.922 120.400 -0.019 0.000 2.225 180 K HA 0.118 4.439 4.320 0.001 0.000 0.204 180 K C 1.902 178.451 176.600 -0.084 0.000 1.047 180 K CA 0.575 56.838 56.287 -0.040 0.000 0.970 180 K CB -0.252 32.234 32.500 -0.023 0.000 0.939 180 K HN 0.106 nan 8.250 nan 0.000 0.472 181 I N 2.103 122.615 120.570 -0.097 0.000 2.182 181 I HA -0.377 3.794 4.170 0.001 0.000 0.248 181 I C 2.424 178.364 176.117 -0.294 0.000 1.073 181 I CA 1.730 62.904 61.300 -0.210 0.000 1.335 181 I CB -0.448 37.434 38.000 -0.197 0.000 1.031 181 I HN 0.100 nan 8.210 nan 0.000 0.420 182 A N 0.020 122.724 122.820 -0.194 0.000 1.877 182 A HA -0.288 4.033 4.320 0.001 0.000 0.216 182 A C 2.315 179.810 177.584 -0.147 0.000 1.186 182 A CA 2.064 53.997 52.037 -0.173 0.000 0.620 182 A CB -0.702 18.247 19.000 -0.085 0.000 0.822 182 A HN 0.521 nan 8.150 nan 0.000 0.443 183 E N -0.447 119.690 120.200 -0.105 0.000 2.110 183 E HA -0.221 4.130 4.350 0.001 0.000 0.193 183 E C 1.299 177.842 176.600 -0.096 0.000 0.988 183 E CA 1.357 57.709 56.400 -0.080 0.000 0.804 183 E CB -0.069 29.598 29.700 -0.055 0.000 0.745 183 E HN 0.589 nan 8.360 nan 0.000 0.458 184 D N 0.268 120.591 120.400 -0.128 0.000 2.085 184 D HA -0.123 4.517 4.640 0.001 0.000 0.199 184 D C 2.225 178.430 176.300 -0.157 0.000 0.981 184 D CA 0.799 54.723 54.000 -0.128 0.000 0.834 184 D CB -0.240 40.480 40.800 -0.134 0.000 0.992 184 D HN 0.232 nan 8.370 nan 0.000 0.457 185 L N -0.015 121.050 121.223 -0.264 0.000 2.051 185 L HA -0.170 4.171 4.340 0.001 0.000 0.214 185 L C 1.959 178.738 176.870 -0.151 0.000 1.076 185 L CA 1.691 56.362 54.840 -0.282 0.000 0.758 185 L CB -0.465 41.304 42.059 -0.484 0.000 0.890 185 L HN 0.298 nan 8.230 nan 0.000 0.433 186 G N -1.475 107.246 108.800 -0.131 0.000 2.205 186 G HA2 -0.191 3.769 3.960 0.001 0.000 0.180 186 G HA3 -0.191 3.769 3.960 0.001 0.000 0.180 186 G C 0.232 175.095 174.900 -0.061 0.000 1.004 186 G CA -0.349 44.705 45.100 -0.076 0.000 0.670 186 G HN 0.129 nan 8.290 nan 0.000 0.496 187 L N 1.726 122.900 121.223 -0.081 0.000 2.706 187 L HA -0.023 4.318 4.340 0.001 0.000 0.282 187 L C 2.302 179.156 176.870 -0.028 0.000 1.219 187 L CA 0.169 54.981 54.840 -0.047 0.000 0.935 187 L CB 0.362 42.387 42.059 -0.056 0.000 1.204 187 L HN 0.032 nan 8.230 nan 0.000 0.491 188 V N 1.592 121.501 119.914 -0.008 0.000 2.688 188 V HA -0.258 3.862 4.120 0.001 0.000 0.256 188 V C 2.369 178.464 176.094 0.001 0.000 1.084 188 V CA 2.122 64.420 62.300 -0.002 0.000 1.103 188 V CB -1.377 30.451 31.823 0.008 0.000 0.688 188 V HN 1.062 nan 8.190 nan 0.000 0.480 189 T N -0.341 114.216 114.554 0.005 0.000 2.821 189 T HA 0.042 4.393 4.350 0.001 0.000 0.267 189 T C 1.196 175.895 174.700 -0.002 0.000 1.046 189 T CA 0.669 62.774 62.100 0.008 0.000 1.139 189 T CB -0.493 68.384 68.868 0.016 0.000 0.871 189 T HN 0.679 nan 8.240 nan 0.000 0.454 190 A N 2.029 124.840 122.820 -0.014 0.000 2.584 190 A HA 0.281 4.601 4.320 0.001 0.000 0.239 190 A C 0.675 178.251 177.584 -0.012 0.000 1.043 190 A CA 0.267 52.293 52.037 -0.018 0.000 0.756 190 A CB -0.640 18.340 19.000 -0.035 0.000 0.963 190 A HN 0.596 nan 8.150 nan 0.000 0.511 191 K N 0.066 120.461 120.400 -0.009 0.000 3.241 191 K HA -0.110 4.211 4.320 0.001 0.000 0.268 191 K C -0.605 175.993 176.600 -0.003 0.000 1.180 191 K CA 1.219 57.502 56.287 -0.007 0.000 0.801 191 K CB -1.345 31.150 32.500 -0.008 0.000 1.304 191 K HN 0.808 nan 8.250 nan 0.000 0.496 192 K N 1.582 121.981 120.400 -0.001 0.000 2.507 192 K HA 0.234 4.554 4.320 0.001 0.000 0.251 192 K C -0.736 175.862 176.600 -0.002 0.000 0.943 192 K CA -1.040 55.247 56.287 0.000 0.000 0.794 192 K CB 1.259 33.761 32.500 0.004 0.000 1.188 192 K HN 0.066 nan 8.250 nan 0.000 0.428 193 K N 3.288 123.685 120.400 -0.004 0.000 2.327 193 K HA -0.199 4.122 4.320 0.001 0.000 0.254 193 K C 0.231 176.823 176.600 -0.013 0.000 1.251 193 K CA 0.892 57.174 56.287 -0.009 0.000 1.261 193 K CB -0.367 32.127 32.500 -0.010 0.000 0.766 193 K HN 0.656 nan 8.250 nan 0.000 0.510 194 D N 2.384 122.778 120.400 -0.010 0.000 2.382 194 D HA -0.284 4.357 4.640 0.001 0.000 0.194 194 D C -0.446 175.839 176.300 -0.025 0.000 1.026 194 D CA 2.180 56.174 54.000 -0.010 0.000 0.913 194 D CB 0.014 40.811 40.800 -0.005 0.000 0.894 194 D HN 0.730 nan 8.370 nan 0.000 0.453 195 S N -3.917 111.762 115.700 -0.035 0.000 2.890 195 S HA -0.036 4.435 4.470 0.001 0.000 0.846 195 S C -0.463 174.093 174.600 -0.074 0.000 0.892 195 S CA 0.132 58.295 58.200 -0.061 0.000 1.448 195 S CB -0.991 62.159 63.200 -0.084 0.000 1.037 195 S HN 0.225 nan 8.310 nan 0.000 0.227 196 T N 2.537 117.033 114.554 -0.096 0.000 2.618 196 T HA 0.886 5.236 4.350 0.001 0.000 0.286 196 T C 0.694 175.290 174.700 -0.173 0.000 1.027 196 T CA 0.407 62.440 62.100 -0.112 0.000 1.063 196 T CB 0.524 69.344 68.868 -0.081 0.000 1.440 196 T HN 2.419 nan 8.240 nan 0.000 0.505 197 G N 0.532 109.215 108.800 -0.194 0.000 2.955 197 G HA2 -0.080 3.881 3.960 0.001 0.000 0.604 197 G HA3 -0.080 3.881 3.960 0.001 0.000 0.604 197 G C -0.338 174.358 174.900 -0.339 0.000 1.572 197 G CA -0.585 44.354 45.100 -0.269 0.000 1.016 197 G HN 0.824 nan 8.290 nan 0.000 0.569 198 I N 0.121 120.447 120.570 -0.406 0.000 3.075 198 I HA -0.002 4.168 4.170 0.001 0.000 0.320 198 I C 1.785 177.640 176.117 -0.437 0.000 1.211 198 I CA 0.395 61.427 61.300 -0.446 0.000 1.463 198 I CB -0.309 37.386 38.000 -0.508 0.000 1.308 198 I HN 0.789 nan 8.210 nan 0.000 0.553 199 C N 7.279 126.289 119.300 -0.483 0.000 2.634 199 C HA 0.174 4.635 4.460 0.001 0.000 0.418 199 C C 1.203 175.853 174.990 -0.566 0.000 1.373 199 C CA 0.169 58.823 59.018 -0.607 0.000 1.756 199 C CB -1.434 25.844 27.740 -0.770 0.000 2.589 199 C HN 0.736 nan 8.230 nan 0.000 0.602 200 F N 1.566 121.304 119.950 -0.353 0.000 2.518 200 F HA -0.220 4.307 4.527 0.001 0.000 0.648 200 F C 0.763 176.364 175.800 -0.333 0.000 0.494 200 F CA 1.078 58.872 58.000 -0.344 0.000 0.962 200 F CB -1.809 36.875 39.000 -0.525 0.000 1.777 200 F HN 0.541 nan 8.300 nan 0.000 0.262 201 I N 0.686 121.060 120.570 -0.327 0.000 2.764 201 I HA 0.482 4.652 4.170 0.001 0.000 0.294 201 I C 1.361 177.292 176.117 -0.309 0.000 1.045 201 I CA 0.193 61.190 61.300 -0.506 0.000 1.340 201 I CB 0.585 38.091 38.000 -0.824 0.000 1.436 201 I HN 0.209 nan 8.210 nan 0.000 0.567 202 G N 2.317 110.990 108.800 -0.212 0.000 2.544 202 G HA2 0.082 4.042 3.960 0.001 0.000 0.242 202 G HA3 0.082 4.042 3.960 0.001 0.000 0.242 202 G C 0.294 175.091 174.900 -0.172 0.000 1.247 202 G CA -0.427 44.604 45.100 -0.116 0.000 0.840 202 G HN 0.798 nan 8.290 nan 0.000 0.578 203 E N 0.597 120.732 120.200 -0.107 0.000 2.428 203 E HA -0.047 4.303 4.350 0.001 0.000 0.199 203 E C 1.183 177.746 176.600 -0.061 0.000 1.172 203 E CA -0.077 56.261 56.400 -0.104 0.000 0.941 203 E CB -0.181 29.478 29.700 -0.068 0.000 1.001 203 E HN 0.506 nan 8.360 nan 0.000 0.501 204 R N 1.397 121.867 120.500 -0.050 0.000 2.905 204 R HA 0.061 4.402 4.340 0.001 0.000 0.273 204 R C 0.288 176.632 176.300 0.073 0.000 1.033 204 R CA -0.124 55.999 56.100 0.037 0.000 1.182 204 R CB 0.248 30.608 30.300 0.100 0.000 1.097 204 R HN -0.118 nan 8.270 nan 0.000 0.504 205 K N 1.333 121.816 120.400 0.139 0.000 2.316 205 K HA 0.012 4.333 4.320 0.001 0.000 0.289 205 K C 0.596 177.384 176.600 0.314 0.000 1.070 205 K CA -0.231 56.160 56.287 0.173 0.000 0.928 205 K CB 0.290 32.868 32.500 0.130 0.000 1.039 205 K HN 0.563 nan 8.250 nan 0.000 0.480 206 F N 4.719 124.745 119.950 0.127 0.000 2.025 206 F HA -0.425 4.103 4.527 0.002 0.000 0.297 206 F C 2.490 178.412 175.800 0.203 0.000 1.171 206 F CA 1.624 59.748 58.000 0.208 0.000 1.204 206 F CB -0.044 39.063 39.000 0.178 0.000 0.948 206 F HN 0.715 nan 8.300 nan 0.000 0.512 207 R N 0.998 121.569 120.500 0.119 0.000 2.234 207 R HA -0.337 4.004 4.340 0.001 0.000 0.262 207 R C 1.630 177.856 176.300 -0.124 0.000 1.150 207 R CA 2.397 58.356 56.100 -0.236 0.000 0.981 207 R CB -1.800 28.316 30.300 -0.308 0.000 0.899 207 R HN 0.559 nan 8.270 nan 0.000 0.458 208 E N -0.436 119.802 120.200 0.063 0.000 2.158 208 E HA -0.099 4.251 4.350 0.001 0.000 0.191 208 E C 1.799 178.546 176.600 0.244 0.000 0.982 208 E CA 0.504 56.976 56.400 0.119 0.000 0.823 208 E CB -0.140 29.645 29.700 0.141 0.000 0.766 208 E HN 0.379 nan 8.360 nan 0.000 0.468 209 F N 0.702 120.783 119.950 0.218 0.000 2.098 209 F HA -0.098 4.429 4.527 0.001 0.000 0.294 209 F C 1.935 177.970 175.800 0.392 0.000 1.107 209 F CA 1.036 59.255 58.000 0.365 0.000 1.234 209 F CB -0.305 38.964 39.000 0.448 0.000 1.002 209 F HN 0.110 nan 8.300 nan 0.000 0.472 210 L N 0.451 121.782 121.223 0.180 0.000 2.201 210 L HA 0.127 4.468 4.340 0.001 0.000 0.212 210 L C 2.075 178.997 176.870 0.087 0.000 1.105 210 L CA 1.756 56.571 54.840 -0.041 0.000 0.775 210 L CB -1.234 40.480 42.059 -0.575 0.000 0.913 210 L HN 0.192 nan 8.230 nan 0.000 0.440 211 G N -1.212 107.686 108.800 0.164 0.000 3.332 211 G HA2 -0.028 3.933 3.960 0.001 0.000 0.242 211 G HA3 -0.028 3.933 3.960 0.001 0.000 0.242 211 G C 1.286 176.240 174.900 0.089 0.000 1.276 211 G CA -0.086 45.136 45.100 0.203 0.000 0.988 211 G HN 0.359 nan 8.290 nan 0.000 0.517 212 R N -1.374 119.165 120.500 0.065 0.000 2.538 212 R HA 0.269 4.610 4.340 0.001 0.000 0.372 212 R C 0.005 176.122 176.300 -0.306 0.000 0.950 212 R CA -0.140 55.913 56.100 -0.078 0.000 1.168 212 R CB 0.570 30.838 30.300 -0.054 0.000 1.542 212 R HN 0.352 nan 8.270 nan 0.000 0.536 213 Y N -0.778 119.521 120.300 -0.001 0.000 2.610 213 Y HA 0.408 4.959 4.550 0.001 0.000 0.254 213 Y C -0.192 175.721 175.900 0.021 0.000 1.110 213 Y CA -0.122 58.018 58.100 0.067 0.000 1.238 213 Y CB 1.218 39.760 38.460 0.137 0.000 1.322 213 Y HN -0.137 nan 8.280 nan 0.000 0.547 214 L N -0.055 121.202 121.223 0.056 0.000 2.491 214 L HA 0.470 4.811 4.340 0.001 0.000 0.254 214 L C -2.121 174.720 176.870 -0.048 0.000 1.048 214 L CA -2.118 52.709 54.840 -0.021 0.000 0.855 214 L CB 1.896 43.891 42.059 -0.107 0.000 1.466 214 L HN -0.238 nan 8.230 nan 0.000 0.409 215 P HA 0.219 nan 4.420 nan 0.000 0.310 215 P C -1.023 176.231 177.300 -0.077 0.000 1.309 215 P CA -0.264 62.797 63.100 -0.065 0.000 0.753 215 P CB 0.557 32.214 31.700 -0.072 0.000 1.491 216 A N -0.178 122.605 122.820 -0.063 0.000 2.893 216 A HA 0.274 4.595 4.320 0.001 0.000 0.298 216 A C -0.579 176.981 177.584 -0.040 0.000 1.227 216 A CA -0.596 51.421 52.037 -0.034 0.000 0.845 216 A CB 0.131 19.163 19.000 0.054 0.000 1.430 216 A HN 0.479 nan 8.150 nan 0.000 0.493 217 Q N 2.324 122.071 119.800 -0.088 0.000 2.357 217 Q HA 0.518 4.859 4.340 0.001 0.000 0.266 217 Q C -2.694 173.244 176.000 -0.102 0.000 1.021 217 Q CA -1.917 53.836 55.803 -0.084 0.000 0.784 217 Q CB 2.037 30.715 28.738 -0.100 0.000 1.243 217 Q HN 0.411 nan 8.270 nan 0.000 0.465 218 P HA 0.233 nan 4.420 nan 0.000 0.295 218 P C 0.196 177.426 177.300 -0.116 0.000 1.300 218 P CA 0.470 63.547 63.100 -0.038 0.000 0.801 218 P CB 0.326 32.029 31.700 0.004 0.000 1.420 219 G N -2.403 106.370 108.800 -0.045 0.000 2.360 219 G HA2 0.345 4.306 3.960 0.001 0.000 0.276 219 G HA3 0.345 4.306 3.960 0.001 0.000 0.276 219 G C -1.678 173.280 174.900 0.097 0.000 1.256 219 G CA -0.550 44.511 45.100 -0.065 0.000 0.890 219 G HN 0.426 nan 8.290 nan 0.000 0.486 220 K N -0.236 120.254 120.400 0.151 0.000 2.267 220 K HA 0.727 5.048 4.320 0.001 0.000 0.246 220 K C -0.856 175.876 176.600 0.219 0.000 0.954 220 K CA -0.659 55.722 56.287 0.156 0.000 0.824 220 K CB 2.259 34.812 32.500 0.089 0.000 1.167 220 K HN 0.462 nan 8.250 nan 0.000 0.431 221 I N 3.117 123.751 120.570 0.107 0.000 2.406 221 I HA 0.422 4.592 4.170 0.001 0.000 0.290 221 I C -0.183 175.960 176.117 0.043 0.000 0.999 221 I CA -0.729 60.597 61.300 0.044 0.000 1.124 221 I CB 1.294 39.281 38.000 -0.021 0.000 1.289 221 I HN 0.298 nan 8.210 nan 0.000 0.441 222 I N 4.398 125.009 120.570 0.068 0.000 2.693 222 I HA 0.379 4.550 4.170 0.001 0.000 0.303 222 I C 0.460 176.655 176.117 0.130 0.000 1.025 222 I CA -0.494 60.856 61.300 0.083 0.000 1.086 222 I CB 2.332 40.382 38.000 0.083 0.000 1.268 222 I HN 0.490 nan 8.210 nan 0.000 0.440 223 T N 2.687 117.340 114.554 0.165 0.000 2.729 223 T HA 0.098 4.449 4.350 0.001 0.000 0.298 223 T C 1.126 175.902 174.700 0.127 0.000 1.013 223 T CA -0.453 61.800 62.100 0.255 0.000 0.957 223 T CB 1.137 70.188 68.868 0.305 0.000 1.130 223 T HN 0.360 nan 8.240 nan 0.000 0.526 224 V N 0.682 120.633 119.914 0.062 0.000 3.573 224 V HA 0.027 4.148 4.120 0.001 0.000 0.270 224 V C 0.720 176.846 176.094 0.054 0.000 1.221 224 V CA 1.071 63.395 62.300 0.040 0.000 1.163 224 V CB -0.445 31.375 31.823 -0.006 0.000 0.847 224 V HN 0.718 nan 8.190 nan 0.000 0.468 225 D N 1.245 121.684 120.400 0.065 0.000 3.058 225 D HA 0.237 4.878 4.640 0.001 0.000 0.272 225 D C 1.573 177.911 176.300 0.063 0.000 1.350 225 D CA 0.484 54.521 54.000 0.061 0.000 0.863 225 D CB 0.505 41.343 40.800 0.063 0.000 1.064 225 D HN 0.377 nan 8.370 nan 0.000 0.488 226 G N 3.029 111.866 108.800 0.062 0.000 2.468 226 G HA2 -0.274 3.687 3.960 0.001 0.000 0.311 226 G HA3 -0.274 3.687 3.960 0.001 0.000 0.311 226 G C -0.050 174.883 174.900 0.054 0.000 0.942 226 G CA 0.709 45.842 45.100 0.056 0.000 0.893 226 G HN 0.476 nan 8.290 nan 0.000 0.513 227 D N -0.899 119.539 120.400 0.064 0.000 2.619 227 D HA 0.437 5.078 4.640 0.001 0.000 0.241 227 D C 0.145 176.474 176.300 0.048 0.000 1.087 227 D CA -0.986 53.046 54.000 0.053 0.000 0.851 227 D CB 1.215 42.048 40.800 0.055 0.000 1.474 227 D HN 0.288 nan 8.370 nan 0.000 0.478 228 E N 0.294 120.512 120.200 0.030 0.000 2.485 228 E HA 0.090 4.441 4.350 0.001 0.000 0.266 228 E C -0.028 176.565 176.600 -0.012 0.000 1.090 228 E CA 0.363 56.772 56.400 0.014 0.000 0.987 228 E CB 0.930 30.634 29.700 0.007 0.000 0.974 228 E HN 0.556 nan 8.360 nan 0.000 0.455 229 I N -0.932 119.610 120.570 -0.047 0.000 5.393 229 I HA 0.166 4.337 4.170 0.001 0.000 0.340 229 I C -0.167 175.854 176.117 -0.160 0.000 1.117 229 I CA 0.930 62.151 61.300 -0.133 0.000 1.603 229 I CB 0.706 38.587 38.000 -0.199 0.000 1.948 229 I HN 0.459 nan 8.210 nan 0.000 0.653 230 G N 0.842 109.580 108.800 -0.103 0.000 2.690 230 G HA2 0.497 4.457 3.960 0.001 0.000 0.291 230 G HA3 0.497 4.457 3.960 0.001 0.000 0.291 230 G C -1.605 173.287 174.900 -0.014 0.000 1.403 230 G CA -0.499 44.548 45.100 -0.088 0.000 0.864 230 G HN 0.085 nan 8.290 nan 0.000 0.480 231 E N -0.144 120.058 120.200 0.004 0.000 2.044 231 E HA 0.131 4.482 4.350 0.001 0.000 0.282 231 E C 0.327 177.002 176.600 0.125 0.000 1.031 231 E CA -0.679 55.756 56.400 0.058 0.000 0.824 231 E CB 0.333 30.057 29.700 0.039 0.000 1.076 231 E HN 0.581 nan 8.360 nan 0.000 0.395 232 H N 4.365 123.466 119.070 0.052 0.000 2.566 232 H HA -0.102 4.454 4.556 0.000 0.000 0.285 232 H C 0.176 175.554 175.328 0.082 0.000 1.041 232 H CA 0.622 56.723 56.048 0.087 0.000 1.207 232 H CB 0.023 29.818 29.762 0.055 0.000 1.353 232 H HN 0.580 nan 8.280 nan 0.000 0.604 233 Q N 1.247 121.189 119.800 0.237 0.000 3.970 233 Q HA -0.127 4.214 4.340 0.001 0.000 0.367 233 Q C 0.579 176.703 176.000 0.208 0.000 1.189 233 Q CA 1.319 57.222 55.803 0.167 0.000 1.212 233 Q CB -1.311 27.506 28.738 0.131 0.000 1.037 233 Q HN 0.894 nan 8.270 nan 0.000 0.474 234 G N 1.681 110.538 108.800 0.095 0.000 2.582 234 G HA2 -0.109 3.852 3.960 0.001 0.000 0.222 234 G HA3 -0.109 3.852 3.960 0.001 0.000 0.222 234 G C -0.331 174.506 174.900 -0.104 0.000 1.311 234 G CA -0.188 44.898 45.100 -0.023 0.000 0.915 234 G HN 0.875 nan 8.290 nan 0.000 0.528 235 L N -1.958 119.089 121.223 -0.293 0.000 1.967 235 L HA 0.323 4.664 4.340 0.001 0.000 0.222 235 L C 2.363 179.085 176.870 -0.247 0.000 1.189 235 L CA 1.610 56.405 54.840 -0.075 0.000 1.303 235 L CB -0.778 41.219 42.059 -0.104 0.000 2.607 235 L HN 1.154 nan 8.230 nan 0.000 0.524 236 M N -1.092 118.249 119.600 -0.433 0.000 2.460 236 M HA -0.044 4.437 4.480 0.001 0.000 0.263 236 M C 0.940 177.001 176.300 -0.398 0.000 1.071 236 M CA 1.622 56.672 55.300 -0.416 0.000 1.096 236 M CB -0.859 31.402 32.600 -0.565 0.000 1.408 236 M HN 0.290 nan 8.290 nan 0.000 0.463 237 Y N 0.715 120.811 120.300 -0.340 0.000 2.632 237 Y HA 0.079 4.629 4.550 0.000 0.000 0.301 237 Y C 0.821 176.785 175.900 0.107 0.000 1.172 237 Y CA 0.069 58.029 58.100 -0.233 0.000 1.328 237 Y CB -1.020 37.303 38.460 -0.228 0.000 1.016 237 Y HN 0.379 nan 8.280 nan 0.000 0.529 238 H N -1.744 117.417 119.070 0.153 0.000 2.896 238 H HA 0.703 5.260 4.556 0.001 0.000 0.318 238 H C -0.110 175.313 175.328 0.159 0.000 1.409 238 H CA -1.217 54.919 56.048 0.147 0.000 1.328 238 H CB 1.570 31.391 29.762 0.098 0.000 1.940 238 H HN -0.197 nan 8.280 nan 0.000 0.665 239 T N 0.047 114.781 114.554 0.300 0.000 3.128 239 T HA 0.268 4.619 4.350 0.001 0.000 0.363 239 T C -1.302 173.509 174.700 0.185 0.000 1.610 239 T CA -0.859 61.382 62.100 0.234 0.000 1.126 239 T CB 0.316 69.333 68.868 0.248 0.000 1.416 239 T HN 0.472 nan 8.240 nan 0.000 0.480 240 L N 3.734 125.052 121.223 0.159 0.000 2.678 240 L HA 0.285 4.626 4.340 0.001 0.000 0.285 240 L C 1.846 178.796 176.870 0.134 0.000 1.233 240 L CA 1.172 56.092 54.840 0.133 0.000 0.920 240 L CB -0.457 41.669 42.059 0.111 0.000 1.176 240 L HN 1.271 nan 8.230 nan 0.000 0.495 241 G N 1.992 110.881 108.800 0.148 0.000 2.157 241 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 241 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 241 G C 0.163 175.205 174.900 0.237 0.000 0.979 241 G CA 0.294 45.500 45.100 0.176 0.000 0.650 241 G HN 0.688 nan 8.290 nan 0.000 0.529 242 Q N -0.382 119.532 119.800 0.189 0.000 2.354 242 Q HA 0.670 5.011 4.340 0.001 0.000 0.244 242 Q C 1.398 177.465 176.000 0.112 0.000 0.969 242 Q CA -0.178 55.709 55.803 0.140 0.000 0.885 242 Q CB 0.557 29.356 28.738 0.102 0.000 1.241 242 Q HN 0.402 nan 8.270 nan 0.000 0.461 243 R N 1.389 121.906 120.500 0.028 0.000 2.243 243 R HA 0.156 4.496 4.340 0.001 0.000 0.193 243 R C -0.175 176.046 176.300 -0.132 0.000 0.933 243 R CA -0.096 55.930 56.100 -0.124 0.000 1.105 243 R CB 0.467 30.645 30.300 -0.203 0.000 1.169 243 R HN 0.383 nan 8.270 nan 0.000 0.599 244 K N 0.399 120.751 120.400 -0.081 0.000 2.180 244 K HA 0.193 4.514 4.320 0.001 0.000 0.251 244 K C 0.557 177.097 176.600 -0.101 0.000 1.014 244 K CA 0.748 56.990 56.287 -0.074 0.000 0.913 244 K CB 0.379 32.861 32.500 -0.030 0.000 1.008 244 K HN 0.436 nan 8.250 nan 0.000 0.490 245 G N 0.475 109.229 108.800 -0.076 0.000 2.153 245 G HA2 -0.229 3.732 3.960 0.001 0.000 0.252 245 G HA3 -0.229 3.732 3.960 0.001 0.000 0.252 245 G C 0.270 175.103 174.900 -0.112 0.000 0.994 245 G CA 0.336 45.397 45.100 -0.065 0.000 0.698 245 G HN 0.441 nan 8.290 nan 0.000 0.521 246 L N 0.070 121.208 121.223 -0.142 0.000 2.928 246 L HA 0.341 4.681 4.340 0.001 0.000 0.246 246 L C 2.323 179.116 176.870 -0.128 0.000 1.239 246 L CA 0.294 55.047 54.840 -0.146 0.000 1.035 246 L CB -0.321 41.641 42.059 -0.162 0.000 1.360 246 L HN 0.551 nan 8.230 nan 0.000 0.529 247 G N 1.411 110.151 108.800 -0.099 0.000 2.871 247 G HA2 -0.381 3.579 3.960 0.001 0.000 0.238 247 G HA3 -0.381 3.579 3.960 0.001 0.000 0.238 247 G C 0.804 175.614 174.900 -0.149 0.000 1.027 247 G CA 0.700 45.739 45.100 -0.102 0.000 0.756 247 G HN 0.425 nan 8.290 nan 0.000 0.600 248 I N 1.360 121.793 120.570 -0.229 0.000 2.996 248 I HA 0.135 4.306 4.170 0.001 0.000 0.311 248 I C 1.469 177.432 176.117 -0.257 0.000 1.219 248 I CA 1.476 62.561 61.300 -0.358 0.000 1.452 248 I CB 0.300 37.903 38.000 -0.663 0.000 1.319 248 I HN 0.213 nan 8.210 nan 0.000 0.564 249 G N 4.480 113.141 108.800 -0.232 0.000 4.716 249 G HA2 0.501 4.461 3.960 0.001 0.000 0.282 249 G HA3 0.501 4.461 3.960 0.001 0.000 0.282 249 G C 0.398 175.248 174.900 -0.084 0.000 1.173 249 G CA 0.048 45.074 45.100 -0.125 0.000 0.913 249 G HN 1.151 nan 8.290 nan 0.000 0.566 250 G N 0.242 108.993 108.800 -0.082 0.000 3.149 250 G HA2 0.163 4.124 3.960 0.001 0.000 0.685 250 G HA3 0.163 4.124 3.960 0.001 0.000 0.685 250 G C -0.271 174.640 174.900 0.019 0.000 1.589 250 G CA 0.124 45.256 45.100 0.053 0.000 1.187 250 G HN 0.972 nan 8.290 nan 0.000 0.604 251 T N 1.851 116.452 114.554 0.078 0.000 2.932 251 T HA 0.521 4.872 4.350 0.001 0.000 0.318 251 T C 1.033 175.773 174.700 0.067 0.000 1.265 251 T CA 0.115 62.242 62.100 0.046 0.000 1.036 251 T CB 2.129 71.005 68.868 0.012 0.000 1.209 251 T HN 1.123 nan 8.240 nan 0.000 0.484 252 K N 1.459 121.884 120.400 0.041 0.000 2.582 252 K HA -0.341 3.980 4.320 0.001 0.000 0.194 252 K C 0.323 176.952 176.600 0.049 0.000 0.771 252 K CA 2.706 59.016 56.287 0.039 0.000 1.030 252 K CB -0.269 32.250 32.500 0.031 0.000 1.289 252 K HN 0.754 nan 8.250 nan 0.000 0.598 253 E N 0.042 120.279 120.200 0.062 0.000 2.663 253 E HA 0.269 4.619 4.350 0.001 0.000 0.240 253 E C -0.459 176.191 176.600 0.084 0.000 1.227 253 E CA -0.108 56.329 56.400 0.062 0.000 1.528 253 E CB 1.258 30.990 29.700 0.053 0.000 1.472 253 E HN 0.423 nan 8.360 nan 0.000 0.433 254 G N 0.351 109.210 108.800 0.098 0.000 2.609 254 G HA2 0.165 4.126 3.960 0.001 0.000 0.308 254 G HA3 0.165 4.126 3.960 0.001 0.000 0.308 254 G C 0.726 175.673 174.900 0.079 0.000 1.369 254 G CA -0.729 44.446 45.100 0.124 0.000 0.958 254 G HN 0.158 nan 8.290 nan 0.000 0.499 255 T N -0.529 114.046 114.554 0.035 0.000 3.438 255 T HA 0.023 4.373 4.350 0.001 0.000 0.263 255 T C 1.051 175.773 174.700 0.037 0.000 1.199 255 T CA 1.047 63.160 62.100 0.021 0.000 1.019 255 T CB -0.536 68.327 68.868 -0.009 0.000 0.942 255 T HN 0.840 nan 8.240 nan 0.000 0.562 256 E N -0.429 119.813 120.200 0.070 0.000 3.649 256 E HA -0.231 4.120 4.350 0.001 0.000 0.305 256 E C -0.041 176.604 176.600 0.076 0.000 0.760 256 E CA 1.428 57.874 56.400 0.077 0.000 1.038 256 E CB -1.310 28.419 29.700 0.049 0.000 1.531 256 E HN 0.816 nan 8.360 nan 0.000 0.459 257 E N 1.731 121.962 120.200 0.053 0.000 2.422 257 E HA 0.111 4.461 4.350 0.001 0.000 0.260 257 E C -2.049 174.592 176.600 0.069 0.000 1.108 257 E CA -1.091 55.339 56.400 0.049 0.000 0.943 257 E CB 0.232 29.945 29.700 0.021 0.000 0.961 257 E HN 0.074 nan 8.360 nan 0.000 0.443 258 P HA 0.082 nan 4.420 nan 0.000 0.276 258 P C -1.164 176.084 177.300 -0.087 0.000 1.244 258 P CA -0.352 62.733 63.100 -0.025 0.000 0.801 258 P CB 0.504 32.074 31.700 -0.217 0.000 1.006 259 W N 0.945 122.073 121.300 -0.286 0.000 2.417 259 W HA 0.399 5.061 4.660 0.003 0.000 0.317 259 W C -0.291 176.045 176.519 -0.304 0.000 1.121 259 W CA 0.465 57.703 57.345 -0.178 0.000 1.208 259 W CB 0.423 29.816 29.460 -0.113 0.000 1.253 259 W HN 0.284 nan 8.180 nan 0.000 0.533 260 Y N 0.780 121.141 120.300 0.102 0.000 2.524 260 Y HA 0.533 5.084 4.550 0.001 0.000 0.344 260 Y C 0.363 176.299 175.900 0.060 0.000 1.012 260 Y CA -1.578 56.564 58.100 0.070 0.000 1.068 260 Y CB 0.469 38.967 38.460 0.063 0.000 1.249 260 Y HN -0.009 nan 8.280 nan 0.000 0.468 261 V N 1.502 121.545 119.914 0.214 0.000 3.237 261 V HA 0.063 4.184 4.120 0.001 0.000 0.305 261 V C 0.385 176.563 176.094 0.140 0.000 1.096 261 V CA 0.447 62.831 62.300 0.141 0.000 1.130 261 V CB 1.149 33.044 31.823 0.120 0.000 1.048 261 V HN 0.803 nan 8.190 nan 0.000 0.484 262 V N -0.126 119.856 119.914 0.113 0.000 3.213 262 V HA 0.324 4.445 4.120 0.001 0.000 0.260 262 V C -0.509 175.642 176.094 0.095 0.000 1.663 262 V CA 0.138 62.499 62.300 0.100 0.000 1.026 262 V CB 0.774 32.653 31.823 0.094 0.000 0.874 262 V HN 0.952 nan 8.190 nan 0.000 0.410 263 D N 0.301 120.760 120.400 0.098 0.000 2.747 263 D HA 0.272 4.913 4.640 0.001 0.000 0.218 263 D C -1.289 175.073 176.300 0.105 0.000 1.230 263 D CA -0.393 53.664 54.000 0.095 0.000 0.774 263 D CB 2.086 42.937 40.800 0.084 0.000 1.667 263 D HN 0.124 nan 8.370 nan 0.000 0.499 264 K N 0.876 121.342 120.400 0.110 0.000 2.156 264 K HA 0.315 4.636 4.320 0.001 0.000 0.271 264 K C -0.406 176.258 176.600 0.106 0.000 0.995 264 K CA -0.688 55.675 56.287 0.128 0.000 0.890 264 K CB 1.760 34.336 32.500 0.127 0.000 1.073 264 K HN 0.160 nan 8.250 nan 0.000 0.454 265 D N 3.760 124.230 120.400 0.116 0.000 2.772 265 D HA 0.061 4.701 4.640 0.001 0.000 0.273 265 D C 1.181 177.515 176.300 0.056 0.000 1.233 265 D CA -0.247 53.802 54.000 0.081 0.000 0.984 265 D CB 0.355 41.205 40.800 0.083 0.000 1.000 265 D HN 0.297 nan 8.370 nan 0.000 0.514 266 V N 2.603 122.544 119.914 0.046 0.000 2.352 266 V HA -0.449 3.672 4.120 0.001 0.000 0.242 266 V C 2.417 178.511 176.094 -0.001 0.000 1.032 266 V CA 2.796 65.107 62.300 0.020 0.000 1.108 266 V CB -1.137 30.698 31.823 0.019 0.000 0.838 266 V HN 0.631 nan 8.190 nan 0.000 0.488 267 E N 0.612 120.815 120.200 0.004 0.000 2.016 267 E HA -0.187 4.164 4.350 0.001 0.000 0.190 267 E C 1.741 178.335 176.600 -0.010 0.000 0.985 267 E CA 1.312 57.708 56.400 -0.006 0.000 0.802 267 E CB -0.563 29.137 29.700 0.000 0.000 0.762 267 E HN 0.672 nan 8.360 nan 0.000 0.448 268 N N 2.051 120.754 118.700 0.006 0.000 2.635 268 N HA -0.145 4.596 4.740 0.001 0.000 0.191 268 N C 0.060 175.569 175.510 -0.002 0.000 1.155 268 N CA 0.766 53.821 53.050 0.008 0.000 0.927 268 N CB -0.636 37.867 38.487 0.026 0.000 0.976 268 N HN 0.338 nan 8.380 nan 0.000 0.448 269 N N 0.869 119.556 118.700 -0.023 0.000 2.666 269 N HA -0.212 4.528 4.740 0.001 0.000 0.274 269 N C -0.835 174.658 175.510 -0.028 0.000 1.043 269 N CA 0.551 53.549 53.050 -0.088 0.000 0.782 269 N CB -1.074 37.315 38.487 -0.163 0.000 0.912 269 N HN 0.351 nan 8.380 nan 0.000 0.556 270 I N 0.302 120.949 120.570 0.128 0.000 3.133 270 I HA 0.474 4.645 4.170 0.001 0.000 0.311 270 I C 0.124 176.492 176.117 0.418 0.000 1.072 270 I CA -1.122 60.340 61.300 0.270 0.000 1.015 270 I CB 1.538 39.627 38.000 0.148 0.000 1.233 270 I HN 0.088 nan 8.210 nan 0.000 0.473 271 L N 3.176 124.532 121.223 0.221 0.000 2.489 271 L HA 0.374 4.715 4.340 0.001 0.000 0.257 271 L C -0.956 175.933 176.870 0.031 0.000 1.215 271 L CA -0.246 54.570 54.840 -0.039 0.000 0.915 271 L CB 1.107 42.802 42.059 -0.606 0.000 1.146 271 L HN 0.245 nan 8.230 nan 0.000 0.494 272 V N 4.963 124.923 119.914 0.078 0.000 2.403 272 V HA 0.195 4.316 4.120 0.001 0.000 0.265 272 V C 0.813 176.965 176.094 0.097 0.000 1.034 272 V CA 0.344 62.697 62.300 0.089 0.000 1.036 272 V CB 0.527 32.402 31.823 0.087 0.000 1.032 272 V HN 0.543 nan 8.190 nan 0.000 0.478 273 V N 3.367 123.362 119.914 0.134 0.000 3.553 273 V HA 1.078 5.199 4.120 0.001 0.000 0.287 273 V C 0.333 176.496 176.094 0.116 0.000 1.111 273 V CA 0.300 62.713 62.300 0.188 0.000 0.950 273 V CB 1.360 33.396 31.823 0.356 0.000 1.243 273 V HN 0.916 nan 8.190 nan 0.000 0.443 274 A N -0.821 122.008 122.820 0.015 0.000 5.274 274 A HA 0.737 5.058 4.320 0.001 0.000 0.127 274 A C -0.628 176.443 177.584 -0.856 0.000 1.033 274 A CA 0.191 51.961 52.037 -0.445 0.000 1.722 274 A CB 0.591 19.266 19.000 -0.542 0.000 2.569 274 A HN 1.126 nan 8.150 nan 0.000 1.155 275 Q N -0.938 118.452 119.800 -0.683 0.000 2.613 275 Q HA 0.463 4.803 4.340 0.001 0.000 0.231 275 Q C -0.911 174.971 176.000 -0.197 0.000 0.879 275 Q CA 0.416 55.844 55.803 -0.624 0.000 1.083 275 Q CB 1.263 29.323 28.738 -1.129 0.000 1.588 275 Q HN 2.746 nan 8.270 nan 0.000 0.500 276 G N 2.584 111.454 108.800 0.117 0.000 3.363 276 G HA2 -0.160 3.800 3.960 0.001 0.000 0.685 276 G HA3 -0.160 3.800 3.960 0.001 0.000 0.685 276 G C -1.173 173.689 174.900 -0.064 0.000 1.199 276 G CA -0.527 44.645 45.100 0.119 0.000 0.946 276 G HN 0.763 nan 8.290 nan 0.000 0.558 277 H N 1.228 120.169 119.070 -0.215 0.000 3.268 277 H HA 0.487 5.044 4.556 0.001 0.000 0.213 277 H C 0.961 176.113 175.328 -0.293 0.000 1.858 277 H CA 1.036 56.730 56.048 -0.590 0.000 1.386 277 H CB 0.294 29.840 29.762 -0.360 0.000 1.734 277 H HN 0.746 nan 8.280 nan 0.000 0.612 278 E N -0.120 119.839 120.200 -0.402 0.000 1.728 278 E HA -0.049 4.302 4.350 0.001 0.000 0.184 278 E C -0.633 175.846 176.600 -0.202 0.000 0.835 278 E CA -0.161 56.047 56.400 -0.320 0.000 1.178 278 E CB -0.723 28.850 29.700 -0.211 0.000 3.283 278 E HN 0.628 nan 8.360 nan 0.000 0.662 279 H N 1.618 120.555 119.070 -0.221 0.000 3.115 279 H HA 0.028 4.585 4.556 0.002 0.000 0.324 279 H C -1.752 173.494 175.328 -0.138 0.000 1.007 279 H CA -0.059 55.894 56.048 -0.158 0.000 1.385 279 H CB 1.075 30.749 29.762 -0.146 0.000 1.351 279 H HN -0.058 nan 8.280 nan 0.000 0.592 280 P HA -0.231 nan 4.420 nan 0.000 0.218 280 P C 0.652 177.784 177.300 -0.280 0.000 1.152 280 P CA 1.756 64.564 63.100 -0.487 0.000 0.857 280 P CB 0.130 31.531 31.700 -0.497 0.000 0.787 281 R N -0.589 119.802 120.500 -0.181 0.000 3.298 281 R HA 0.154 4.495 4.340 0.001 0.000 0.249 281 R C 0.276 176.631 176.300 0.092 0.000 1.563 281 R CA 0.065 56.215 56.100 0.084 0.000 1.378 281 R CB -0.780 29.658 30.300 0.230 0.000 1.250 281 R HN 0.115 nan 8.270 nan 0.000 0.580 282 L N -0.069 121.153 121.223 -0.002 0.000 3.524 282 L HA 0.341 4.682 4.340 0.001 0.000 0.337 282 L C -1.325 175.489 176.870 -0.094 0.000 1.330 282 L CA 0.011 54.831 54.840 -0.034 0.000 0.966 282 L CB 0.841 42.857 42.059 -0.072 0.000 1.395 282 L HN 0.034 nan 8.230 nan 0.000 0.616 283 M N -1.218 118.334 119.600 -0.080 0.000 2.667 283 M HA 0.640 5.121 4.480 0.001 0.000 0.286 283 M C -0.427 175.860 176.300 -0.020 0.000 1.270 283 M CA -0.433 54.811 55.300 -0.093 0.000 0.826 283 M CB 1.615 34.139 32.600 -0.126 0.000 1.743 283 M HN -0.108 nan 8.290 nan 0.000 0.460 284 S N -0.625 115.086 115.700 0.019 0.000 2.671 284 S HA 0.765 5.236 4.470 0.001 0.000 0.277 284 S C -0.522 174.243 174.600 0.275 0.000 1.165 284 S CA -0.468 57.822 58.200 0.150 0.000 0.822 284 S CB 1.882 65.238 63.200 0.260 0.000 1.150 284 S HN 0.458 nan 8.310 nan 0.000 0.479 285 V N 1.171 121.263 119.914 0.296 0.000 3.380 285 V HA 0.611 4.732 4.120 0.001 0.000 0.307 285 V C 0.916 177.087 176.094 0.129 0.000 1.434 285 V CA 0.554 63.028 62.300 0.289 0.000 1.075 285 V CB -0.271 31.616 31.823 0.107 0.000 0.954 285 V HN 1.063 nan 8.190 nan 0.000 0.444 286 G N 0.622 109.359 108.800 -0.104 0.000 2.360 286 G HA2 0.562 4.522 3.960 0.001 0.000 0.276 286 G HA3 0.562 4.522 3.960 0.001 0.000 0.276 286 G C -1.917 172.680 174.900 -0.504 0.000 1.256 286 G CA 0.161 44.714 45.100 -0.912 0.000 0.890 286 G HN 0.646 nan 8.290 nan 0.000 0.486 287 L N -2.978 118.028 121.223 -0.361 0.000 3.170 287 L HA 0.836 5.177 4.340 0.001 0.000 0.286 287 L C -1.562 175.269 176.870 -0.065 0.000 1.006 287 L CA -1.079 53.689 54.840 -0.120 0.000 0.993 287 L CB 1.032 43.065 42.059 -0.044 0.000 1.549 287 L HN 0.727 nan 8.230 nan 0.000 0.387 288 I N 0.778 121.351 120.570 0.005 0.000 2.512 288 I HA 0.784 4.955 4.170 0.001 0.000 0.287 288 I C -0.456 175.699 176.117 0.064 0.000 1.069 288 I CA -0.778 60.545 61.300 0.039 0.000 1.056 288 I CB 1.935 39.956 38.000 0.035 0.000 1.229 288 I HN 0.959 nan 8.210 nan 0.000 0.429 289 A N 6.158 129.034 122.820 0.094 0.000 2.312 289 A HA 0.677 4.998 4.320 0.001 0.000 0.326 289 A C -0.074 177.547 177.584 0.061 0.000 1.172 289 A CA -0.458 51.633 52.037 0.091 0.000 0.821 289 A CB 1.209 20.297 19.000 0.147 0.000 1.166 289 A HN 0.817 nan 8.150 nan 0.000 0.493 290 Q N 1.452 121.282 119.800 0.051 0.000 3.076 290 Q HA 0.310 4.651 4.340 0.001 0.000 0.212 290 Q C -0.490 175.527 176.000 0.029 0.000 1.168 290 Q CA -0.716 55.110 55.803 0.039 0.000 0.333 290 Q CB -0.322 28.441 28.738 0.042 0.000 5.777 290 Q HN 0.637 nan 8.270 nan 0.000 0.315 291 Q N 1.159 120.986 119.800 0.046 0.000 2.281 291 Q HA -0.145 4.195 4.340 0.001 0.000 0.351 291 Q C -0.812 175.264 176.000 0.128 0.000 1.162 291 Q CA 0.102 55.954 55.803 0.082 0.000 1.175 291 Q CB -1.257 27.562 28.738 0.136 0.000 1.365 291 Q HN 0.262 nan 8.270 nan 0.000 0.294 292 L N 1.665 122.853 121.223 -0.058 0.000 2.395 292 L HA 0.251 4.592 4.340 0.001 0.000 0.269 292 L C -0.132 176.514 176.870 -0.374 0.000 1.133 292 L CA -0.257 54.435 54.840 -0.246 0.000 0.812 292 L CB 0.616 42.394 42.059 -0.469 0.000 1.125 292 L HN 0.432 nan 8.230 nan 0.000 0.452 293 H N 0.594 119.283 119.070 -0.634 0.000 2.934 293 H HA 0.309 4.866 4.556 0.001 0.000 0.340 293 H C -1.611 173.382 175.328 -0.557 0.000 1.008 293 H CA -0.770 54.996 56.048 -0.469 0.000 1.317 293 H CB 0.823 30.404 29.762 -0.303 0.000 1.670 293 H HN 0.415 nan 8.280 nan 0.000 0.516 294 W N 3.416 124.707 121.300 -0.016 0.000 2.475 294 W HA 0.347 5.008 4.660 0.001 0.000 0.317 294 W C 1.412 177.884 176.519 -0.079 0.000 1.046 294 W CA -0.951 56.350 57.345 -0.073 0.000 1.215 294 W CB 1.566 30.955 29.460 -0.119 0.000 1.335 294 W HN 0.506 nan 8.180 nan 0.000 0.471 295 V N 2.965 122.974 119.914 0.157 0.000 2.370 295 V HA -0.338 3.782 4.120 0.001 0.000 0.252 295 V C 1.907 177.975 176.094 -0.044 0.000 1.068 295 V CA 2.847 65.175 62.300 0.048 0.000 1.061 295 V CB -0.294 31.564 31.823 0.058 0.000 0.656 295 V HN 0.782 nan 8.190 nan 0.000 0.455 296 D N 0.013 120.414 120.400 0.003 0.000 2.182 296 D HA -0.227 4.414 4.640 0.001 0.000 0.201 296 D C 1.157 177.321 176.300 -0.226 0.000 0.986 296 D CA 1.033 54.979 54.000 -0.091 0.000 0.847 296 D CB -0.146 40.637 40.800 -0.029 0.000 0.942 296 D HN 0.564 nan 8.370 nan 0.000 0.467 297 R N 0.247 120.700 120.500 -0.078 0.000 3.531 297 R HA -0.204 4.136 4.340 0.001 0.000 0.280 297 R C -0.220 176.073 176.300 -0.013 0.000 1.130 297 R CA 0.708 56.764 56.100 -0.074 0.000 0.757 297 R CB -2.615 27.538 30.300 -0.245 0.000 1.218 297 R HN 0.398 nan 8.270 nan 0.000 0.454 298 E N 1.420 121.648 120.200 0.047 0.000 2.222 298 E HA 0.505 4.856 4.350 0.001 0.000 0.267 298 E C -2.183 174.482 176.600 0.108 0.000 0.963 298 E CA -2.045 54.378 56.400 0.039 0.000 0.837 298 E CB 0.952 30.645 29.700 -0.011 0.000 1.183 298 E HN -0.049 nan 8.360 nan 0.000 0.403 299 P HA 0.138 nan 4.420 nan 0.000 0.280 299 P C -1.133 176.240 177.300 0.122 0.000 1.244 299 P CA -0.214 62.956 63.100 0.117 0.000 0.784 299 P CB 0.306 32.038 31.700 0.054 0.000 0.913 300 F N 3.993 123.966 119.950 0.038 0.000 2.334 300 F HA 0.378 4.905 4.527 0.001 0.000 0.367 300 F C -0.210 175.578 175.800 -0.020 0.000 1.115 300 F CA 0.066 58.032 58.000 -0.058 0.000 1.116 300 F CB 0.572 39.582 39.000 0.018 0.000 1.230 300 F HN 0.271 nan 8.300 nan 0.000 0.484 301 T N 2.590 116.748 114.554 -0.659 0.000 2.893 301 T HA 0.869 5.220 4.350 0.001 0.000 0.293 301 T C 0.017 174.309 174.700 -0.680 0.000 1.027 301 T CA -0.252 61.511 62.100 -0.561 0.000 0.988 301 T CB 1.313 70.027 68.868 -0.257 0.000 1.043 301 T HN 1.362 nan 8.240 nan 0.000 0.461 302 G N 1.546 110.033 108.800 -0.521 0.000 2.451 302 G HA2 0.163 4.124 3.960 0.001 0.000 0.208 302 G HA3 0.163 4.124 3.960 0.001 0.000 0.208 302 G C -0.648 174.057 174.900 -0.324 0.000 1.248 302 G CA -0.381 44.502 45.100 -0.361 0.000 0.989 302 G HN 1.178 nan 8.290 nan 0.000 0.559 303 T N 0.851 115.303 114.554 -0.170 0.000 2.848 303 T HA 0.645 4.995 4.350 0.001 0.000 0.285 303 T C 0.121 174.852 174.700 0.052 0.000 0.995 303 T CA 0.156 62.243 62.100 -0.021 0.000 0.970 303 T CB 1.613 70.478 68.868 -0.006 0.000 0.976 303 T HN 0.787 nan 8.240 nan 0.000 0.441 304 M N 2.252 121.954 119.600 0.171 0.000 2.762 304 M HA 0.804 5.285 4.480 0.001 0.000 0.306 304 M C -1.063 175.302 176.300 0.108 0.000 1.223 304 M CA -0.902 54.485 55.300 0.145 0.000 0.896 304 M CB 1.629 34.333 32.600 0.174 0.000 1.684 304 M HN 0.408 nan 8.290 nan 0.000 0.491 305 R N 2.028 122.577 120.500 0.082 0.000 2.680 305 R HA 0.456 4.797 4.340 0.001 0.000 0.278 305 R C -1.365 174.986 176.300 0.086 0.000 1.582 305 R CA -0.375 55.773 56.100 0.080 0.000 1.177 305 R CB 0.297 30.630 30.300 0.054 0.000 1.232 305 R HN 0.943 nan 8.270 nan 0.000 0.528 306 C N -1.431 117.942 119.300 0.122 0.000 3.832 306 C HA 0.883 5.344 4.460 0.001 0.000 0.330 306 C C 0.255 175.328 174.990 0.138 0.000 4.417 306 C CA -0.084 59.016 59.018 0.135 0.000 1.552 306 C CB 1.449 29.294 27.740 0.175 0.000 5.028 306 C HN 0.663 nan 8.230 nan 0.000 0.530 307 T N -1.042 113.609 114.554 0.162 0.000 2.926 307 T HA 0.727 5.078 4.350 0.001 0.000 0.289 307 T C -1.328 173.440 174.700 0.114 0.000 1.054 307 T CA -0.228 61.942 62.100 0.117 0.000 1.015 307 T CB 1.564 70.483 68.868 0.086 0.000 1.167 307 T HN 2.247 nan 8.240 nan 0.000 0.526 308 V N 1.663 121.588 119.914 0.018 0.000 2.950 308 V HA 0.559 4.680 4.120 0.001 0.000 0.295 308 V C -1.524 174.516 176.094 -0.090 0.000 1.297 308 V CA -0.818 61.406 62.300 -0.127 0.000 0.962 308 V CB 2.218 33.704 31.823 -0.560 0.000 1.081 308 V HN 1.107 nan 8.190 nan 0.000 0.432 309 K N 2.499 122.862 120.400 -0.062 0.000 2.106 309 K HA 0.695 5.015 4.320 0.001 0.000 0.246 309 K C 0.054 176.594 176.600 -0.100 0.000 0.987 309 K CA -0.003 56.222 56.287 -0.103 0.000 0.904 309 K CB 1.782 34.211 32.500 -0.119 0.000 1.071 309 K HN 0.867 nan 8.250 nan 0.000 0.453 310 T N -1.313 113.171 114.554 -0.117 0.000 3.541 310 T HA 0.310 4.661 4.350 0.001 0.000 0.309 310 T C -0.147 174.540 174.700 -0.022 0.000 0.973 310 T CA -0.627 61.457 62.100 -0.026 0.000 0.993 310 T CB 0.058 68.927 68.868 0.002 0.000 1.206 310 T HN 0.625 nan 8.240 nan 0.000 0.489 311 R N -0.125 120.279 120.500 -0.161 0.000 3.466 311 R HA 0.236 4.576 4.340 0.001 0.000 0.262 311 R C -1.786 174.159 176.300 -0.591 0.000 0.997 311 R CA -0.821 55.193 56.100 -0.145 0.000 0.978 311 R CB 0.748 31.009 30.300 -0.065 0.000 1.256 311 R HN 0.224 nan 8.270 nan 0.000 0.536 312 Y N 2.668 122.551 120.300 -0.695 0.000 2.546 312 Y HA 0.004 4.555 4.550 0.001 0.000 0.351 312 Y C 0.973 176.586 175.900 -0.478 0.000 1.266 312 Y CA 0.961 58.562 58.100 -0.833 0.000 1.487 312 Y CB 0.413 38.862 38.460 -0.017 0.000 1.365 312 Y HN 0.778 nan 8.280 nan 0.000 0.642 313 R N 1.891 121.783 120.500 -1.014 0.000 3.314 313 R HA -0.327 4.014 4.340 0.001 0.000 0.243 313 R C 0.919 176.912 176.300 -0.513 0.000 0.954 313 R CA 1.281 56.835 56.100 -0.909 0.000 0.645 313 R CB -0.859 28.689 30.300 -1.253 0.000 1.022 313 R HN 0.930 nan 8.270 nan 0.000 0.468 314 Q N -0.399 119.150 119.800 -0.418 0.000 2.823 314 Q HA 0.159 4.500 4.340 0.001 0.000 0.426 314 Q C -0.448 175.393 176.000 -0.266 0.000 1.118 314 Q CA 0.963 56.587 55.803 -0.299 0.000 0.461 314 Q CB 0.764 29.342 28.738 -0.267 0.000 5.137 314 Q HN 0.326 nan 8.270 nan 0.000 0.311 315 T N 0.171 114.587 114.554 -0.230 0.000 4.054 315 T HA 0.163 4.514 4.350 0.001 0.000 0.353 315 T C -1.671 172.923 174.700 -0.178 0.000 0.979 315 T CA -0.753 61.224 62.100 -0.204 0.000 1.047 315 T CB 0.712 69.475 68.868 -0.173 0.000 1.121 315 T HN 0.464 nan 8.240 nan 0.000 0.469 316 D N 2.750 123.036 120.400 -0.189 0.000 5.758 316 D HA 0.073 4.713 4.640 0.001 0.000 0.222 316 D C 0.410 176.653 176.300 -0.095 0.000 1.450 316 D CA 0.802 54.716 54.000 -0.143 0.000 0.892 316 D CB -0.500 40.206 40.800 -0.157 0.000 1.395 316 D HN 0.743 nan 8.370 nan 0.000 0.804 317 I N 0.319 120.843 120.570 -0.077 0.000 2.328 317 I HA 0.460 4.631 4.170 0.001 0.000 0.287 317 I C -2.501 173.623 176.117 0.012 0.000 1.012 317 I CA -2.759 58.506 61.300 -0.058 0.000 1.195 317 I CB 1.235 39.163 38.000 -0.120 0.000 1.350 317 I HN -0.053 nan 8.210 nan 0.000 0.464 318 P HA -0.012 nan 4.420 nan 0.000 0.270 318 P C -0.542 176.816 177.300 0.097 0.000 1.181 318 P CA 0.255 63.387 63.100 0.053 0.000 0.767 318 P CB 0.253 31.974 31.700 0.034 0.000 0.799 319 C N -2.196 117.164 119.300 0.100 0.000 3.253 319 C HA 0.632 5.093 4.460 0.001 0.000 0.342 319 C C -1.092 173.960 174.990 0.102 0.000 1.306 319 C CA -0.624 58.459 59.018 0.109 0.000 1.207 319 C CB 0.995 28.805 27.740 0.116 0.000 1.479 319 C HN 0.517 nan 8.230 nan 0.000 0.469 320 T N 1.371 115.977 114.554 0.087 0.000 2.824 320 T HA 0.709 5.060 4.350 0.001 0.000 0.282 320 T C -0.458 174.313 174.700 0.119 0.000 0.993 320 T CA -0.425 61.731 62.100 0.093 0.000 0.967 320 T CB 1.575 70.481 68.868 0.062 0.000 0.960 320 T HN 0.892 nan 8.240 nan 0.000 0.441 321 V N 3.683 123.696 119.914 0.165 0.000 2.628 321 V HA 0.700 4.820 4.120 0.001 0.000 0.306 321 V C -0.434 175.799 176.094 0.233 0.000 1.045 321 V CA -1.071 61.360 62.300 0.218 0.000 0.905 321 V CB 1.747 33.716 31.823 0.244 0.000 0.997 321 V HN 0.939 nan 8.190 nan 0.000 0.436 322 K N 2.396 122.931 120.400 0.225 0.000 2.501 322 K HA 0.864 5.185 4.320 0.001 0.000 0.252 322 K C -0.751 175.965 176.600 0.193 0.000 0.934 322 K CA -0.685 55.694 56.287 0.154 0.000 0.797 322 K CB 2.305 34.846 32.500 0.068 0.000 1.270 322 K HN 0.733 nan 8.250 nan 0.000 0.431 323 A N 2.455 125.328 122.820 0.089 0.000 2.492 323 A HA 0.197 4.518 4.320 0.001 0.000 0.254 323 A C 0.223 177.847 177.584 0.067 0.000 1.091 323 A CA -0.419 51.679 52.037 0.101 0.000 0.768 323 A CB 0.013 18.942 19.000 -0.118 0.000 1.028 323 A HN 0.757 nan 8.150 nan 0.000 0.498 324 L N 1.208 122.489 121.223 0.097 0.000 2.693 324 L HA 0.394 4.735 4.340 0.001 0.000 0.235 324 L C 0.076 176.976 176.870 0.050 0.000 1.127 324 L CA 1.017 55.893 54.840 0.061 0.000 0.914 324 L CB -0.381 41.716 42.059 0.064 0.000 1.193 324 L HN 0.952 nan 8.230 nan 0.000 0.502 325 D N -2.616 117.819 120.400 0.058 0.000 3.928 325 D HA 0.013 4.654 4.640 0.001 0.000 0.371 325 D C -0.539 175.796 176.300 0.057 0.000 1.603 325 D CA 0.483 54.511 54.000 0.045 0.000 0.908 325 D CB 0.018 40.846 40.800 0.045 0.000 1.483 325 D HN 0.005 nan 8.370 nan 0.000 0.564 326 D N -0.632 119.799 120.400 0.052 0.000 2.398 326 D HA 0.122 4.763 4.640 0.001 0.000 0.210 326 D C 0.327 176.668 176.300 0.069 0.000 1.094 326 D CA 0.336 54.372 54.000 0.059 0.000 0.839 326 D CB 0.709 41.530 40.800 0.035 0.000 0.963 326 D HN 0.276 nan 8.370 nan 0.000 0.506 327 D N -0.353 120.086 120.400 0.065 0.000 2.267 327 D HA 0.110 4.751 4.640 0.001 0.000 0.297 327 D C 0.082 176.415 176.300 0.055 0.000 1.087 327 D CA 0.124 54.150 54.000 0.044 0.000 0.864 327 D CB 0.829 41.640 40.800 0.019 0.000 1.557 327 D HN -0.055 nan 8.370 nan 0.000 0.523 328 R N 0.528 121.072 120.500 0.072 0.000 2.536 328 R HA 0.687 5.028 4.340 0.001 0.000 0.279 328 R C -0.071 176.302 176.300 0.120 0.000 1.001 328 R CA -0.677 55.469 56.100 0.077 0.000 1.027 328 R CB 1.989 32.326 30.300 0.061 0.000 1.096 328 R HN 0.120 nan 8.270 nan 0.000 0.502 329 I N -2.243 118.400 120.570 0.121 0.000 2.828 329 I HA 0.482 4.653 4.170 0.001 0.000 0.302 329 I C -0.861 175.333 176.117 0.128 0.000 1.101 329 I CA -0.934 60.465 61.300 0.166 0.000 1.031 329 I CB 2.416 40.525 38.000 0.182 0.000 1.231 329 I HN 0.560 nan 8.210 nan 0.000 0.427 330 E N 4.108 124.383 120.200 0.126 0.000 2.145 330 E HA 0.576 4.927 4.350 0.001 0.000 0.262 330 E C -1.694 174.947 176.600 0.068 0.000 0.883 330 E CA -0.602 55.838 56.400 0.067 0.000 0.748 330 E CB 1.983 31.710 29.700 0.045 0.000 1.140 330 E HN 0.579 nan 8.360 nan 0.000 0.417 331 V N 5.545 125.464 119.914 0.008 0.000 2.732 331 V HA 0.471 4.592 4.120 0.001 0.000 0.310 331 V C 0.082 176.055 176.094 -0.201 0.000 1.053 331 V CA -0.757 61.526 62.300 -0.029 0.000 0.957 331 V CB 1.742 33.550 31.823 -0.025 0.000 1.018 331 V HN 0.611 nan 8.190 nan 0.000 0.452 332 I N 2.514 122.996 120.570 -0.146 0.000 2.521 332 I HA 0.358 4.528 4.170 0.001 0.000 0.277 332 I C -0.885 175.199 176.117 -0.056 0.000 1.054 332 I CA -0.442 60.768 61.300 -0.151 0.000 1.117 332 I CB 0.779 38.753 38.000 -0.043 0.000 1.217 332 I HN 0.330 nan 8.210 nan 0.000 0.469 333 F N 3.770 123.722 119.950 0.002 0.000 2.512 333 F HA -0.098 4.430 4.527 0.001 0.000 0.406 333 F C 1.547 177.338 175.800 -0.016 0.000 0.990 333 F CA 0.387 58.376 58.000 -0.018 0.000 1.137 333 F CB -0.317 38.663 39.000 -0.034 0.000 0.960 333 F HN 0.526 nan 8.300 nan 0.000 0.533 334 D N 1.754 122.260 120.400 0.177 0.000 2.354 334 D HA -0.102 4.539 4.640 0.001 0.000 0.216 334 D C 0.242 176.579 176.300 0.060 0.000 0.970 334 D CA 1.367 55.420 54.000 0.087 0.000 0.905 334 D CB 0.194 41.029 40.800 0.058 0.000 0.903 334 D HN 0.660 nan 8.370 nan 0.000 0.508 335 E N -1.824 118.418 120.200 0.069 0.000 2.388 335 E HA 0.254 4.605 4.350 0.001 0.000 0.280 335 E C -2.658 173.935 176.600 -0.012 0.000 1.019 335 E CA -1.874 54.531 56.400 0.009 0.000 0.806 335 E CB 2.082 31.759 29.700 -0.038 0.000 1.246 335 E HN -0.207 nan 8.360 nan 0.000 0.443 336 P HA -0.035 nan 4.420 nan 0.000 0.265 336 P C -1.050 176.103 177.300 -0.244 0.000 1.187 336 P CA 0.103 63.157 63.100 -0.078 0.000 0.766 336 P CB 0.446 32.098 31.700 -0.081 0.000 0.820 337 V N 2.849 122.519 119.914 -0.406 0.000 2.513 337 V HA 0.548 4.669 4.120 0.001 0.000 0.299 337 V C 0.275 176.157 176.094 -0.353 0.000 1.035 337 V CA -0.852 61.078 62.300 -0.617 0.000 0.889 337 V CB 1.634 32.563 31.823 -1.491 0.000 0.988 337 V HN 0.615 nan 8.190 nan 0.000 0.440 338 A N 4.211 126.854 122.820 -0.294 0.000 2.354 338 A HA 0.651 4.972 4.320 0.001 0.000 0.281 338 A C 0.989 178.491 177.584 -0.136 0.000 1.174 338 A CA 0.311 52.217 52.037 -0.219 0.000 0.828 338 A CB -0.204 18.647 19.000 -0.247 0.000 1.099 338 A HN 2.348 nan 8.150 nan 0.000 0.516 339 A N 2.179 124.948 122.820 -0.086 0.000 2.519 339 A HA -0.074 4.247 4.320 0.001 0.000 0.297 339 A C 0.273 177.862 177.584 0.008 0.000 1.472 339 A CA 0.571 52.599 52.037 -0.016 0.000 0.739 339 A CB -2.507 16.501 19.000 0.013 0.000 1.096 339 A HN 1.703 nan 8.150 nan 0.000 0.414 340 V N 1.824 121.752 119.914 0.022 0.000 2.409 340 V HA 0.256 4.376 4.120 0.001 0.000 0.270 340 V C 1.098 177.244 176.094 0.086 0.000 1.019 340 V CA 0.843 63.188 62.300 0.074 0.000 1.066 340 V CB 0.268 32.197 31.823 0.177 0.000 1.021 340 V HN 0.657 nan 8.190 nan 0.000 0.476 341 T N 8.874 123.479 114.554 0.085 0.000 2.845 341 T HA 0.356 4.707 4.350 0.001 0.000 0.288 341 T C -2.220 172.537 174.700 0.095 0.000 0.980 341 T CA -0.857 61.300 62.100 0.095 0.000 1.071 341 T CB 1.581 70.514 68.868 0.108 0.000 0.941 341 T HN 0.548 nan 8.240 nan 0.000 0.487 342 P HA 0.390 nan 4.420 nan 0.000 0.286 342 P C 0.706 178.050 177.300 0.073 0.000 1.269 342 P CA -0.039 63.108 63.100 0.078 0.000 0.787 342 P CB 1.309 33.052 31.700 0.072 0.000 0.920 343 G N 2.025 110.863 108.800 0.062 0.000 2.376 343 G HA2 -0.164 3.796 3.960 0.001 0.000 0.208 343 G HA3 -0.164 3.796 3.960 0.001 0.000 0.208 343 G C 0.243 175.175 174.900 0.053 0.000 1.032 343 G CA -0.411 44.715 45.100 0.045 0.000 0.641 343 G HN 0.548 nan 8.290 nan 0.000 0.503 344 Q N 1.172 121.020 119.800 0.081 0.000 2.443 344 Q HA 0.578 4.918 4.340 0.001 0.000 0.232 344 Q C 0.268 176.326 176.000 0.096 0.000 1.026 344 Q CA 0.308 56.179 55.803 0.113 0.000 0.924 344 Q CB 1.113 29.940 28.738 0.149 0.000 1.256 344 Q HN 0.405 nan 8.270 nan 0.000 0.519 345 S N 0.099 115.858 115.700 0.097 0.000 2.646 345 S HA 0.601 5.072 4.470 0.001 0.000 0.276 345 S C -0.576 174.014 174.600 -0.016 0.000 1.222 345 S CA -0.712 57.453 58.200 -0.059 0.000 1.014 345 S CB 1.332 64.348 63.200 -0.305 0.000 0.991 345 S HN 0.602 nan 8.310 nan 0.000 0.533 346 A N 2.134 124.866 122.820 -0.146 0.000 2.360 346 A HA 0.591 4.912 4.320 0.001 0.000 0.309 346 A C -0.643 176.855 177.584 -0.144 0.000 1.311 346 A CA -0.595 51.384 52.037 -0.097 0.000 0.805 346 A CB 0.275 19.226 19.000 -0.082 0.000 1.144 346 A HN 0.577 nan 8.150 nan 0.000 0.486 347 V N 3.419 123.280 119.914 -0.088 0.000 2.461 347 V HA 0.383 4.503 4.120 0.001 0.000 0.275 347 V C -0.612 175.525 176.094 0.073 0.000 1.047 347 V CA 0.010 62.306 62.300 -0.006 0.000 0.955 347 V CB 0.218 32.087 31.823 0.076 0.000 0.988 347 V HN 0.628 nan 8.190 nan 0.000 0.471 348 F N 4.559 124.462 119.950 -0.077 0.000 2.422 348 F HA 0.672 5.199 4.527 0.001 0.000 0.333 348 F C -0.204 175.542 175.800 -0.089 0.000 1.095 348 F CA -1.222 56.805 58.000 0.045 0.000 1.038 348 F CB 0.880 39.953 39.000 0.120 0.000 1.156 348 F HN 0.320 nan 8.300 nan 0.000 0.483 349 Y N 0.678 121.112 120.300 0.224 0.000 2.485 349 Y HA 0.332 4.882 4.550 0.001 0.000 0.345 349 Y C 0.515 176.482 175.900 0.111 0.000 0.998 349 Y CA -1.027 57.160 58.100 0.144 0.000 1.059 349 Y CB 1.565 40.076 38.460 0.085 0.000 1.234 349 Y HN 0.519 nan 8.280 nan 0.000 0.461 350 N N 1.432 120.274 118.700 0.237 0.000 2.535 350 N HA 0.345 5.086 4.740 0.001 0.000 0.294 350 N C 0.211 175.799 175.510 0.130 0.000 1.408 350 N CA 0.834 53.970 53.050 0.143 0.000 0.927 350 N CB 0.193 38.729 38.487 0.082 0.000 1.276 350 N HN 1.061 nan 8.380 nan 0.000 0.505 351 G N 1.144 110.037 108.800 0.156 0.000 2.601 351 G HA2 -0.247 3.713 3.960 0.001 0.000 0.224 351 G HA3 -0.247 3.713 3.960 0.001 0.000 0.224 351 G C 0.502 175.476 174.900 0.125 0.000 1.171 351 G CA 0.078 45.239 45.100 0.101 0.000 1.009 351 G HN 0.291 nan 8.290 nan 0.000 0.589 352 E N -0.231 120.027 120.200 0.097 0.000 2.130 352 E HA 0.006 4.356 4.350 0.001 0.000 0.196 352 E C 1.386 178.089 176.600 0.170 0.000 0.998 352 E CA 1.214 57.676 56.400 0.104 0.000 0.806 352 E CB -0.154 29.593 29.700 0.079 0.000 0.738 352 E HN 0.388 nan 8.360 nan 0.000 0.459 353 V N 0.432 120.448 119.914 0.171 0.000 2.775 353 V HA -0.023 4.098 4.120 0.001 0.000 0.299 353 V C 0.225 176.459 176.094 0.235 0.000 1.062 353 V CA -0.442 61.962 62.300 0.174 0.000 1.063 353 V CB 1.262 33.152 31.823 0.111 0.000 0.994 353 V HN 0.310 nan 8.190 nan 0.000 0.483 354 C N 6.131 125.501 119.300 0.116 0.000 2.271 354 C HA 0.492 4.952 4.460 0.001 0.000 0.323 354 C C 1.252 176.202 174.990 -0.067 0.000 1.245 354 C CA -0.730 58.190 59.018 -0.165 0.000 1.548 354 C CB -0.829 26.783 27.740 -0.213 0.000 2.214 354 C HN 0.892 nan 8.230 nan 0.000 0.477 355 L N 5.427 126.629 121.223 -0.034 0.000 2.552 355 L HA 0.325 4.665 4.340 0.001 0.000 0.227 355 L C 1.383 178.401 176.870 0.247 0.000 1.146 355 L CA 0.861 55.765 54.840 0.107 0.000 0.858 355 L CB -1.347 40.767 42.059 0.092 0.000 0.969 355 L HN 1.057 nan 8.230 nan 0.000 0.451 356 G N -0.512 108.360 108.800 0.121 0.000 2.675 356 G HA2 0.099 4.060 3.960 0.001 0.000 0.686 356 G HA3 0.099 4.060 3.960 0.001 0.000 0.686 356 G C -0.212 174.743 174.900 0.092 0.000 1.215 356 G CA -0.642 44.552 45.100 0.157 0.000 0.777 356 G HN 0.353 nan 8.290 nan 0.000 0.638 357 G N -0.511 108.367 108.800 0.129 0.000 3.414 357 G HA2 1.166 5.127 3.960 0.001 0.000 0.189 357 G HA3 1.166 5.127 3.960 0.001 0.000 0.189 357 G C 0.517 175.298 174.900 -0.198 0.000 1.329 357 G CA 0.490 45.480 45.100 -0.184 0.000 0.851 357 G HN 2.418 nan 8.290 nan 0.000 0.671 358 G N -1.525 107.154 108.800 -0.202 0.000 2.368 358 G HA2 0.416 4.377 3.960 0.001 0.000 0.293 358 G HA3 0.416 4.377 3.960 0.001 0.000 0.293 358 G C -1.568 173.362 174.900 0.051 0.000 1.467 358 G CA -0.867 44.281 45.100 0.079 0.000 0.804 358 G HN 0.522 nan 8.290 nan 0.000 0.535 359 I N 1.084 121.717 120.570 0.104 0.000 2.371 359 I HA 0.285 4.455 4.170 0.001 0.000 0.290 359 I C 0.402 176.559 176.117 0.066 0.000 1.028 359 I CA -0.441 60.907 61.300 0.080 0.000 1.345 359 I CB 1.079 39.127 38.000 0.080 0.000 1.407 359 I HN 0.224 nan 8.210 nan 0.000 0.501 360 I N 6.323 126.932 120.570 0.064 0.000 2.529 360 I HA 0.059 4.230 4.170 0.001 0.000 0.284 360 I C 0.722 176.876 176.117 0.061 0.000 1.082 360 I CA 0.453 61.794 61.300 0.068 0.000 1.406 360 I CB 0.867 38.913 38.000 0.075 0.000 1.405 360 I HN 0.642 nan 8.210 nan 0.000 0.548 361 E N 3.441 123.675 120.200 0.057 0.000 2.665 361 E HA 0.160 4.511 4.350 0.001 0.000 0.225 361 E C -0.467 176.162 176.600 0.050 0.000 0.922 361 E CA 0.177 56.608 56.400 0.051 0.000 1.242 361 E CB 0.761 30.488 29.700 0.045 0.000 1.197 361 E HN 0.601 nan 8.360 nan 0.000 0.581 362 Q N 0.554 120.384 119.800 0.050 0.000 2.263 362 Q HA 0.353 4.694 4.340 0.001 0.000 0.262 362 Q C -0.896 175.132 176.000 0.047 0.000 0.984 362 Q CA -0.741 55.089 55.803 0.046 0.000 0.813 362 Q CB 1.619 30.379 28.738 0.037 0.000 1.299 362 Q HN 0.099 nan 8.270 nan 0.000 0.428 363 R N 2.004 122.538 120.500 0.057 0.000 2.584 363 R HA 0.608 4.949 4.340 0.001 0.000 0.253 363 R C -0.296 176.033 176.300 0.049 0.000 1.251 363 R CA -0.640 55.503 56.100 0.073 0.000 1.129 363 R CB 0.566 30.919 30.300 0.089 0.000 1.239 363 R HN 0.419 nan 8.270 nan 0.000 0.595 364 L N 0.555 121.816 121.223 0.065 0.000 2.470 364 L HA 0.363 4.704 4.340 0.001 0.000 0.256 364 L C -2.414 174.489 176.870 0.055 0.000 1.357 364 L CA -2.269 52.594 54.840 0.039 0.000 0.902 364 L CB 1.841 43.898 42.059 -0.003 0.000 1.121 364 L HN 0.437 nan 8.230 nan 0.000 0.507 365 P HA -0.190 nan 4.420 nan 0.000 0.265 365 P C -0.310 177.005 177.300 0.024 0.000 1.151 365 P CA 0.286 63.407 63.100 0.033 0.000 0.755 365 P CB 0.439 32.155 31.700 0.027 0.000 0.756 366 L N 7.096 128.324 121.223 0.008 0.000 2.416 366 L HA 0.296 4.637 4.340 0.001 0.000 0.272 366 L C -1.941 174.921 176.870 -0.014 0.000 1.161 366 L CA -1.626 53.209 54.840 -0.009 0.000 0.845 366 L CB -0.229 41.804 42.059 -0.042 0.000 1.119 366 L HN 0.311 nan 8.230 nan 0.000 0.464 367 P HA 0.163 nan 4.420 nan 0.000 0.259 367 P C -0.610 176.676 177.300 -0.023 0.000 1.211 367 P CA 0.128 63.220 63.100 -0.013 0.000 0.810 367 P CB 0.202 31.896 31.700 -0.010 0.000 0.815 368 V N 0.000 119.903 119.914 -0.019 0.000 2.409 368 V HA 0.000 4.121 4.120 0.001 0.000 0.244 368 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 368 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556