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 1z48_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.090 0.000 1.274 2 A CA 0.000 52.079 52.037 0.070 0.000 0.836 2 A CB 0.000 19.044 19.000 0.074 0.000 0.831 3 R N 1.308 121.890 120.500 0.136 0.000 2.590 3 R HA 0.144 4.484 4.340 0.001 0.000 0.274 3 R C 1.101 177.464 176.300 0.106 0.000 1.061 3 R CA -0.028 56.155 56.100 0.138 0.000 1.081 3 R CB 0.514 30.950 30.300 0.226 0.000 0.984 3 R HN 0.897 nan 8.270 nan 0.000 0.448 4 K N 1.574 122.003 120.400 0.048 0.000 2.147 4 K HA -0.154 4.167 4.320 0.001 0.000 0.205 4 K C 1.778 178.356 176.600 -0.037 0.000 1.049 4 K CA 0.903 57.200 56.287 0.018 0.000 0.936 4 K CB -0.011 32.496 32.500 0.010 0.000 0.722 4 K HN 0.290 nan 8.250 nan 0.000 0.446 5 L N 0.280 121.430 121.223 -0.122 0.000 2.187 5 L HA -0.082 4.259 4.340 0.001 0.000 0.213 5 L C 0.671 177.206 176.870 -0.559 0.000 1.100 5 L CA 1.695 56.316 54.840 -0.365 0.000 0.765 5 L CB -0.105 41.626 42.059 -0.547 0.000 0.904 5 L HN 0.117 nan 8.230 nan 0.000 0.437 6 F N -1.210 118.758 119.950 0.029 0.000 2.850 6 F HA 0.290 4.818 4.527 0.001 0.000 0.306 6 F C 0.562 176.377 175.800 0.025 0.000 1.162 6 F CA -0.481 57.535 58.000 0.026 0.000 1.327 6 F CB -0.004 39.007 39.000 0.017 0.000 0.953 6 F HN -0.248 nan 8.300 nan 0.000 0.507 7 T N 3.540 118.159 114.554 0.107 0.000 2.829 7 T HA 0.296 4.647 4.350 0.001 0.000 0.282 7 T C -2.341 172.396 174.700 0.063 0.000 0.990 7 T CA -1.508 60.642 62.100 0.082 0.000 1.028 7 T CB 1.730 70.631 68.868 0.055 0.000 0.951 7 T HN -0.109 nan 8.240 nan 0.000 0.460 8 P HA 0.425 nan 4.420 nan 0.000 0.272 8 P C -0.824 176.503 177.300 0.045 0.000 1.240 8 P CA -0.480 62.652 63.100 0.053 0.000 0.791 8 P CB 1.120 32.849 31.700 0.048 0.000 0.978 9 I N -0.470 120.129 120.570 0.049 0.000 2.692 9 I HA 0.281 4.452 4.170 0.001 0.000 0.293 9 I C -1.236 174.915 176.117 0.057 0.000 1.200 9 I CA -0.364 60.966 61.300 0.050 0.000 1.036 9 I CB 2.257 40.289 38.000 0.055 0.000 1.258 9 I HN 0.157 nan 8.210 nan 0.000 0.421 10 T N 7.956 122.540 114.554 0.051 0.000 2.770 10 T HA 0.588 4.939 4.350 0.001 0.000 0.283 10 T C -0.373 174.364 174.700 0.062 0.000 0.988 10 T CA -0.232 61.898 62.100 0.051 0.000 0.957 10 T CB 0.885 69.773 68.868 0.034 0.000 0.930 10 T HN 0.299 nan 8.240 nan 0.000 0.443 11 I N 4.344 124.962 120.570 0.081 0.000 2.411 11 I HA 0.345 4.516 4.170 0.001 0.000 0.284 11 I C 0.392 176.551 176.117 0.069 0.000 1.012 11 I CA -0.841 60.521 61.300 0.103 0.000 1.119 11 I CB 1.178 39.293 38.000 0.193 0.000 1.261 11 I HN 0.515 nan 8.210 nan 0.000 0.448 12 K N 3.108 123.532 120.400 0.040 0.000 2.075 12 K HA -0.211 4.109 4.320 0.001 0.000 0.144 12 K C -0.416 176.177 176.600 -0.011 0.000 1.038 12 K CA 1.373 57.659 56.287 -0.002 0.000 0.321 12 K CB -0.947 31.534 32.500 -0.031 0.000 0.709 12 K HN 0.620 nan 8.250 nan 0.000 0.762 16 L N 4.073 125.329 121.223 0.054 0.000 2.292 16 L HA 0.453 4.793 4.340 0.001 0.000 0.284 16 L C 1.832 178.735 176.870 0.054 0.000 1.065 16 L CA -0.736 54.137 54.840 0.055 0.000 0.806 16 L CB 1.240 43.340 42.059 0.068 0.000 1.175 16 L HN 0.752 nan 8.230 nan 0.000 0.431 17 K N 1.348 121.782 120.400 0.057 0.000 2.365 17 K HA -0.027 4.293 4.320 0.001 0.000 0.199 17 K C 0.057 176.719 176.600 0.103 0.000 1.045 17 K CA 0.680 57.009 56.287 0.070 0.000 0.962 17 K CB -0.043 32.495 32.500 0.065 0.000 0.759 17 K HN 0.773 nan 8.250 nan 0.000 0.469 18 N N -1.070 117.686 118.700 0.092 0.000 2.934 18 N HA 0.229 4.970 4.740 0.001 0.000 0.253 18 N C -0.525 174.992 175.510 0.011 0.000 1.466 18 N CA -1.154 51.941 53.050 0.074 0.000 0.858 18 N CB 0.873 39.454 38.487 0.156 0.000 1.459 18 N HN -0.241 nan 8.380 nan 0.000 0.532 19 R N -0.120 120.344 120.500 -0.060 0.000 2.388 19 R HA 0.390 4.731 4.340 0.001 0.000 0.247 19 R C -0.205 176.073 176.300 -0.037 0.000 0.931 19 R CA -0.209 55.869 56.100 -0.038 0.000 1.082 19 R CB -0.889 29.385 30.300 -0.044 0.000 1.135 19 R HN 0.635 nan 8.270 nan 0.000 0.525 20 I N 1.277 121.828 120.570 -0.032 0.000 2.371 20 I HA 0.137 4.308 4.170 0.001 0.000 0.290 20 I C 0.253 176.349 176.117 -0.036 0.000 1.028 20 I CA -0.391 60.919 61.300 0.018 0.000 1.345 20 I CB 1.263 39.338 38.000 0.125 0.000 1.407 20 I HN -0.312 nan 8.210 nan 0.000 0.501 29 S N -0.610 115.174 115.700 0.141 0.000 2.730 29 S HA 0.059 4.530 4.470 0.001 0.000 0.244 29 S C 0.662 175.460 174.600 0.331 0.000 1.022 29 S CA -0.096 58.146 58.200 0.070 0.000 1.014 29 S CB 0.663 63.679 63.200 -0.306 0.000 0.963 29 S HN 0.274 nan 8.310 nan 0.000 0.540 30 S N 3.458 119.357 115.700 0.330 0.000 4.087 30 S HA 0.048 4.518 4.470 0.001 0.000 0.213 30 S C 1.545 176.212 174.600 0.113 0.000 1.415 30 S CA -0.681 57.651 58.200 0.219 0.000 0.893 30 S CB -0.460 62.802 63.200 0.105 0.000 1.529 30 S HN 0.646 nan 8.310 nan 0.000 0.457 31 H N 1.581 120.711 119.070 0.101 0.000 2.489 31 H HA 0.021 4.578 4.556 0.001 0.000 0.295 31 H C 0.717 176.082 175.328 0.061 0.000 1.082 31 H CA 0.909 56.996 56.048 0.064 0.000 1.295 31 H CB -0.034 29.751 29.762 0.037 0.000 1.380 31 H HN 0.510 nan 8.280 nan 0.000 0.548 32 E N 1.396 121.400 120.200 -0.326 0.000 2.502 32 E HA -0.018 4.332 4.350 0.001 0.000 0.194 32 E C 0.524 177.107 176.600 -0.030 0.000 1.062 32 E CA 0.069 56.367 56.400 -0.169 0.000 0.867 32 E CB 0.035 29.598 29.700 -0.228 0.000 0.888 32 E HN 0.528 nan 8.360 nan 0.000 0.510 33 K N 0.907 121.316 120.400 0.016 0.000 3.088 33 K HA -0.194 4.127 4.320 0.001 0.000 0.273 33 K C -0.124 176.558 176.600 0.137 0.000 1.111 33 K CA 1.131 57.468 56.287 0.083 0.000 0.803 33 K CB -1.171 31.374 32.500 0.074 0.000 1.226 33 K HN 0.184 nan 8.250 nan 0.000 0.485 34 D N -1.111 119.356 120.400 0.112 0.000 2.431 34 D HA 0.182 4.822 4.640 0.001 0.000 0.213 34 D C 1.074 177.474 176.300 0.167 0.000 1.130 34 D CA 0.421 54.526 54.000 0.176 0.000 0.834 34 D CB 0.346 41.177 40.800 0.052 0.000 0.985 34 D HN 0.286 nan 8.370 nan 0.000 0.504 35 G N 0.500 109.357 108.800 0.095 0.000 2.189 35 G HA2 -0.349 3.612 3.960 0.001 0.000 0.267 35 G HA3 -0.349 3.612 3.960 0.001 0.000 0.267 35 G C 0.236 174.953 174.900 -0.305 0.000 0.975 35 G CA 0.461 45.458 45.100 -0.172 0.000 0.644 35 G HN 0.463 nan 8.290 nan 0.000 0.537 36 K N -0.288 120.021 120.400 -0.151 0.000 2.126 36 K HA 0.624 4.945 4.320 0.001 0.000 0.257 36 K C 0.958 177.395 176.600 -0.272 0.000 1.007 36 K CA -0.746 55.417 56.287 -0.208 0.000 0.928 36 K CB 0.988 33.404 32.500 -0.140 0.000 1.013 36 K HN 0.181 nan 8.250 nan 0.000 0.473 37 L N 1.204 122.224 121.223 -0.338 0.000 2.464 37 L HA 0.156 4.497 4.340 0.001 0.000 0.264 37 L C 0.778 177.668 176.870 0.033 0.000 1.199 37 L CA 0.122 54.796 54.840 -0.277 0.000 0.818 37 L CB 0.706 42.614 42.059 -0.252 0.000 1.102 37 L HN 0.829 nan 8.230 nan 0.000 0.473 38 T N -2.286 112.485 114.554 0.361 0.000 2.887 38 T HA 0.424 4.774 4.350 0.001 0.000 0.292 38 T C -2.205 172.682 174.700 0.311 0.000 1.087 38 T CA -1.742 60.576 62.100 0.362 0.000 1.009 38 T CB 1.775 70.942 68.868 0.497 0.000 1.203 38 T HN 0.236 nan 8.240 nan 0.000 0.518 39 P HA -0.015 nan 4.420 nan 0.000 0.216 39 P C 1.190 178.582 177.300 0.154 0.000 1.150 39 P CA 0.640 63.836 63.100 0.161 0.000 0.837 39 P CB -0.124 31.654 31.700 0.130 0.000 0.786 40 F N -0.427 119.559 119.950 0.060 0.000 2.095 40 F HA -0.152 4.375 4.527 0.001 0.000 0.298 40 F C 1.320 177.120 175.800 0.000 0.000 1.104 40 F CA 1.211 59.198 58.000 -0.022 0.000 1.232 40 F CB -1.054 37.861 39.000 -0.143 0.000 0.987 40 F HN -0.021 nan 8.300 nan 0.000 0.475 44 H N -0.667 118.133 119.070 -0.450 0.000 2.290 44 H HA -0.159 4.397 4.556 0.001 0.000 0.298 44 H C 1.795 176.934 175.328 -0.314 0.000 1.087 44 H CA 2.598 58.309 56.048 -0.560 0.000 1.291 44 H CB -0.099 29.024 29.762 -1.066 0.000 1.369 44 H HN 0.617 nan 8.280 nan 0.000 0.492 45 Y N 0.355 120.559 120.300 -0.160 0.000 2.206 45 Y HA -0.064 4.487 4.550 0.001 0.000 0.292 45 Y C 3.042 178.905 175.900 -0.063 0.000 1.123 45 Y CA 0.773 58.797 58.100 -0.127 0.000 1.142 45 Y CB -0.023 38.464 38.460 0.046 0.000 1.006 45 Y HN 0.095 nan 8.280 nan 0.000 0.518 46 I N -0.094 120.556 120.570 0.134 0.000 2.361 46 I HA -0.321 3.849 4.170 0.001 0.000 0.251 46 I C 2.461 178.628 176.117 0.083 0.000 1.133 46 I CA 1.580 62.932 61.300 0.087 0.000 1.413 46 I CB -0.524 37.515 38.000 0.065 0.000 1.073 46 I HN 0.267 nan 8.210 nan 0.000 0.424 47 S N 0.960 116.707 115.700 0.079 0.000 2.399 47 S HA -0.193 4.277 4.470 0.001 0.000 0.231 47 S C 2.042 176.807 174.600 0.276 0.000 1.022 47 S CA 0.894 59.199 58.200 0.176 0.000 0.983 47 S CB -0.350 62.920 63.200 0.116 0.000 0.803 47 S HN 0.308 nan 8.310 nan 0.000 0.480 48 R N 1.575 122.171 120.500 0.159 0.000 2.193 48 R HA 0.388 4.729 4.340 0.001 0.000 0.213 48 R C 2.447 178.846 176.300 0.164 0.000 1.055 48 R CA 0.974 57.195 56.100 0.201 0.000 0.995 48 R CB -0.979 29.386 30.300 0.109 0.000 0.893 48 R HN 0.588 nan 8.270 nan 0.000 0.459 49 A N 0.407 123.291 122.820 0.106 0.000 1.897 49 A HA -0.033 4.287 4.320 0.001 0.000 0.215 49 A C 2.029 179.608 177.584 -0.008 0.000 1.181 49 A CA 0.935 53.000 52.037 0.047 0.000 0.620 49 A CB -0.378 18.637 19.000 0.025 0.000 0.821 49 A HN 0.195 nan 8.150 nan 0.000 0.443 50 I N 0.054 120.620 120.570 -0.006 0.000 2.361 50 I HA -0.195 3.976 4.170 0.001 0.000 0.251 50 I C 2.379 178.340 176.117 -0.260 0.000 1.133 50 I CA 1.096 62.305 61.300 -0.151 0.000 1.413 50 I CB -0.407 37.561 38.000 -0.054 0.000 1.073 50 I HN 0.399 nan 8.210 nan 0.000 0.424 51 G N -0.344 108.435 108.800 -0.036 0.000 2.776 51 G HA2 -0.107 3.853 3.960 0.001 0.000 0.209 51 G HA3 -0.107 3.853 3.960 0.001 0.000 0.209 51 G C 0.715 175.710 174.900 0.159 0.000 1.145 51 G CA 0.015 45.102 45.100 -0.022 0.000 0.791 51 G HN 0.437 nan 8.290 nan 0.000 0.530 52 Q N -1.695 118.138 119.800 0.056 0.000 2.493 52 Q HA -0.154 4.186 4.340 0.001 0.000 0.260 52 Q C 0.413 176.506 176.000 0.156 0.000 0.905 52 Q CA 0.504 56.363 55.803 0.094 0.000 1.140 52 Q CB -2.569 26.258 28.738 0.149 0.000 1.435 52 Q HN 0.368 nan 8.270 nan 0.000 0.581 53 V N 0.546 120.553 119.914 0.155 0.000 2.585 53 V HA 0.190 4.311 4.120 0.001 0.000 0.296 53 V C 2.024 178.176 176.094 0.096 0.000 1.035 53 V CA 1.293 63.683 62.300 0.150 0.000 1.084 53 V CB 1.294 33.200 31.823 0.139 0.000 0.953 53 V HN 0.512 nan 8.190 nan 0.000 0.483 54 G N 4.640 113.492 108.800 0.087 0.000 2.418 54 G HA2 -0.081 3.880 3.960 0.001 0.000 0.217 54 G HA3 -0.081 3.880 3.960 0.001 0.000 0.217 54 G C 0.254 175.173 174.900 0.031 0.000 1.158 54 G CA 0.755 45.890 45.100 0.059 0.000 0.771 54 G HN 0.509 nan 8.290 nan 0.000 0.545 55 L N -0.096 121.131 121.223 0.007 0.000 2.470 55 L HA 0.613 4.954 4.340 0.001 0.000 0.268 55 L C -1.298 175.553 176.870 -0.031 0.000 0.964 55 L CA -0.902 53.928 54.840 -0.016 0.000 0.839 55 L CB 2.000 44.044 42.059 -0.025 0.000 1.276 55 L HN 0.018 nan 8.230 nan 0.000 0.403 56 I N 6.216 126.783 120.570 -0.005 0.000 2.330 56 I HA 0.416 4.586 4.170 0.001 0.000 0.289 56 I C -0.461 175.654 176.117 -0.003 0.000 1.001 56 I CA -0.368 60.945 61.300 0.022 0.000 1.193 56 I CB 1.409 39.448 38.000 0.066 0.000 1.345 56 I HN 0.487 nan 8.210 nan 0.000 0.461 57 I N 6.956 127.531 120.570 0.009 0.000 2.312 57 I HA 0.241 4.412 4.170 0.001 0.000 0.290 57 I C 0.079 176.196 176.117 0.000 0.000 1.008 57 I CA -0.785 60.508 61.300 -0.013 0.000 1.226 57 I CB 1.495 39.519 38.000 0.041 0.000 1.371 57 I HN 0.210 nan 8.210 nan 0.000 0.468 58 V N 6.797 126.624 119.914 -0.144 0.000 2.740 58 V HA -0.036 4.084 4.120 0.001 0.000 0.303 58 V C 0.844 176.933 176.094 -0.007 0.000 1.054 58 V CA -0.433 61.738 62.300 -0.215 0.000 1.106 58 V CB 0.568 32.196 31.823 -0.326 0.000 0.957 58 V HN 0.861 nan 8.190 nan 0.000 0.486 59 E N 3.934 124.255 120.200 0.202 0.000 2.485 59 E HA 0.121 4.471 4.350 0.001 0.000 0.266 59 E C 0.284 176.918 176.600 0.058 0.000 1.137 59 E CA -0.124 56.380 56.400 0.173 0.000 1.010 59 E CB 0.446 30.286 29.700 0.233 0.000 0.986 59 E HN 0.817 nan 8.360 nan 0.000 0.460 60 A N 2.332 125.189 122.820 0.063 0.000 2.563 60 A HA 0.078 4.399 4.320 0.001 0.000 0.256 60 A C -0.314 177.263 177.584 -0.010 0.000 1.056 60 A CA 0.244 52.312 52.037 0.052 0.000 0.775 60 A CB -0.223 18.843 19.000 0.110 0.000 0.973 60 A HN 0.461 nan 8.150 nan 0.000 0.516 61 S N 2.044 117.713 115.700 -0.051 0.000 2.530 61 S HA 0.556 5.027 4.470 0.001 0.000 0.322 61 S C 0.373 174.927 174.600 -0.077 0.000 1.085 61 S CA -0.061 58.096 58.200 -0.071 0.000 1.096 61 S CB 1.384 64.517 63.200 -0.112 0.000 0.988 61 S HN 1.276 nan 8.310 nan 0.000 0.466 62 A N 2.309 125.122 122.820 -0.012 0.000 2.546 62 A HA 0.238 4.559 4.320 0.001 0.000 0.243 62 A C 1.323 178.942 177.584 0.059 0.000 1.063 62 A CA -0.317 51.724 52.037 0.007 0.000 0.757 62 A CB -0.092 18.955 19.000 0.080 0.000 0.991 62 A HN 1.229 nan 8.150 nan 0.000 0.503 63 V N 0.367 120.198 119.914 -0.137 0.000 3.541 63 V HA 0.198 4.318 4.120 0.001 0.000 0.267 63 V C 0.516 176.600 176.094 -0.015 0.000 1.213 63 V CA 0.890 63.093 62.300 -0.161 0.000 1.149 63 V CB -0.973 30.497 31.823 -0.589 0.000 0.822 63 V HN 0.829 nan 8.190 nan 0.000 0.462 64 N N 0.384 119.038 118.700 -0.076 0.000 2.371 64 N HA 0.314 5.055 4.740 0.001 0.000 0.280 64 N C -2.527 172.661 175.510 -0.537 0.000 1.084 64 N CA -1.034 51.876 53.050 -0.233 0.000 0.892 64 N CB 2.658 41.053 38.487 -0.153 0.000 1.653 64 N HN -0.122 nan 8.380 nan 0.000 0.480 65 P HA -0.174 nan 4.420 nan 0.000 0.216 65 P C 0.757 177.717 177.300 -0.567 0.000 1.150 65 P CA 1.427 63.774 63.100 -1.255 0.000 0.843 65 P CB 0.537 31.462 31.700 -1.292 0.000 0.787 66 Q N 0.021 119.596 119.800 -0.374 0.000 2.415 66 Q HA 0.139 4.479 4.340 0.001 0.000 0.206 66 Q C 1.701 177.560 176.000 -0.236 0.000 0.946 66 Q CA 0.663 56.361 55.803 -0.174 0.000 0.951 66 Q CB -1.132 27.627 28.738 0.033 0.000 1.026 66 Q HN 0.216 nan 8.270 nan 0.000 0.510 67 G N -0.821 107.674 108.800 -0.508 0.000 3.233 67 G HA2 0.108 4.068 3.960 0.001 0.000 0.234 67 G HA3 0.108 4.068 3.960 0.001 0.000 0.234 67 G C 0.133 174.763 174.900 -0.451 0.000 1.137 67 G CA -0.444 44.093 45.100 -0.939 0.000 0.763 67 G HN 0.108 nan 8.290 nan 0.000 0.549 68 R N -0.343 119.996 120.500 -0.268 0.000 2.615 68 R HA 0.392 4.733 4.340 0.001 0.000 0.270 68 R C 1.054 177.289 176.300 -0.107 0.000 1.081 68 R CA -0.399 55.620 56.100 -0.135 0.000 1.154 68 R CB 1.101 31.373 30.300 -0.047 0.000 1.063 68 R HN 0.074 nan 8.270 nan 0.000 0.519 69 I N 0.000 120.525 120.570 -0.076 0.000 2.339 69 I HA -0.104 4.066 4.170 0.001 0.000 0.245 69 I C 1.185 177.342 176.117 0.067 0.000 1.096 69 I CA 0.995 62.286 61.300 -0.015 0.000 1.408 69 I CB -0.007 38.005 38.000 0.020 0.000 1.092 69 I HN 0.689 nan 8.210 nan 0.000 0.423 70 T N -2.807 111.813 114.554 0.109 0.000 2.901 70 T HA 0.211 4.562 4.350 0.001 0.000 0.293 70 T C 0.019 174.782 174.700 0.106 0.000 1.084 70 T CA -0.658 61.520 62.100 0.130 0.000 1.008 70 T CB 1.849 70.861 68.868 0.240 0.000 1.170 70 T HN 0.160 nan 8.240 nan 0.000 0.509 71 D N -0.222 120.233 120.400 0.091 0.000 2.378 71 D HA -0.035 4.605 4.640 0.001 0.000 0.227 71 D C 1.026 177.399 176.300 0.122 0.000 1.012 71 D CA 0.495 54.548 54.000 0.088 0.000 0.905 71 D CB -0.140 40.698 40.800 0.064 0.000 0.895 71 D HN 0.701 nan 8.370 nan 0.000 0.532 72 Q N -0.056 119.833 119.800 0.149 0.000 2.172 72 Q HA 0.127 4.468 4.340 0.001 0.000 0.217 72 Q C -0.551 175.542 176.000 0.155 0.000 0.832 72 Q CA -0.435 55.466 55.803 0.163 0.000 1.010 72 Q CB 0.610 29.461 28.738 0.188 0.000 1.133 72 Q HN 0.206 nan 8.270 nan 0.000 0.489 73 D N 0.591 121.065 120.400 0.122 0.000 2.358 73 D HA 0.184 4.824 4.640 0.001 0.000 0.244 73 D C 0.054 176.380 176.300 0.043 0.000 1.163 73 D CA -0.063 53.971 54.000 0.057 0.000 0.945 73 D CB 1.014 41.836 40.800 0.037 0.000 1.152 73 D HN 0.048 nan 8.370 nan 0.000 0.451 74 L N 0.325 121.539 121.223 -0.015 0.000 2.453 74 L HA 0.513 4.854 4.340 0.001 0.000 0.261 74 L C 1.023 177.790 176.870 -0.172 0.000 1.179 74 L CA -0.117 54.644 54.840 -0.132 0.000 0.813 74 L CB 0.829 42.838 42.059 -0.083 0.000 1.110 74 L HN 0.379 nan 8.230 nan 0.000 0.466 75 G N 1.222 109.701 108.800 -0.536 0.000 2.642 75 G HA2 0.624 4.585 3.960 0.001 0.000 0.293 75 G HA3 0.624 4.585 3.960 0.001 0.000 0.293 75 G C -0.790 173.463 174.900 -1.078 0.000 1.341 75 G CA -0.274 44.343 45.100 -0.804 0.000 0.916 75 G HN 0.627 nan 8.290 nan 0.000 0.474 76 I N 0.468 120.689 120.570 -0.582 0.000 3.297 76 I HA 0.220 4.391 4.170 0.001 0.000 0.321 76 I C 0.500 176.617 176.117 -0.000 0.000 1.503 76 I CA -0.662 60.503 61.300 -0.224 0.000 0.929 76 I CB 0.073 38.015 38.000 -0.097 0.000 1.531 76 I HN 0.697 nan 8.210 nan 0.000 0.599 77 W N 1.007 122.378 121.300 0.118 0.000 3.197 77 W HA 0.471 5.131 4.660 0.001 0.000 0.274 77 W C 0.412 177.002 176.519 0.119 0.000 1.297 77 W CA -0.251 57.137 57.345 0.073 0.000 1.662 77 W CB -0.413 29.058 29.460 0.018 0.000 1.106 77 W HN 0.152 nan 8.180 nan 0.000 0.663 78 S N 0.464 116.195 115.700 0.051 0.000 2.570 78 S HA 0.228 4.698 4.470 0.001 0.000 0.286 78 S C 0.535 175.066 174.600 -0.114 0.000 1.099 78 S CA -0.488 57.663 58.200 -0.080 0.000 0.913 78 S CB 1.276 64.265 63.200 -0.351 0.000 1.085 78 S HN 0.012 nan 8.310 nan 0.000 0.480 79 D N 2.027 122.383 120.400 -0.073 0.000 2.310 79 D HA -0.026 4.615 4.640 0.001 0.000 0.212 79 D C 1.260 177.493 176.300 -0.112 0.000 0.965 79 D CA 0.889 54.858 54.000 -0.052 0.000 0.879 79 D CB 0.130 40.914 40.800 -0.028 0.000 0.921 79 D HN 0.702 nan 8.370 nan 0.000 0.510 80 E N -0.279 119.778 120.200 -0.239 0.000 2.338 80 E HA -0.128 4.223 4.350 0.001 0.000 0.197 80 E C 1.345 177.751 176.600 -0.323 0.000 1.007 80 E CA 0.505 56.734 56.400 -0.285 0.000 0.849 80 E CB 0.098 29.586 29.700 -0.354 0.000 0.774 80 E HN 0.460 nan 8.360 nan 0.000 0.506 81 H N -0.232 118.712 119.070 -0.211 0.000 2.535 81 H HA 0.055 4.612 4.556 0.001 0.000 0.273 81 H C 2.007 177.266 175.328 -0.116 0.000 0.983 81 H CA 0.473 56.358 56.048 -0.271 0.000 1.238 81 H CB 0.196 29.780 29.762 -0.296 0.000 1.412 81 H HN 0.224 nan 8.280 nan 0.000 0.562 82 I N 0.715 121.333 120.570 0.080 0.000 2.226 82 I HA -0.240 3.931 4.170 0.001 0.000 0.245 82 I C 2.641 178.795 176.117 0.062 0.000 1.100 82 I CA 1.258 62.632 61.300 0.123 0.000 1.374 82 I CB -0.175 37.865 38.000 0.067 0.000 1.057 82 I HN 0.234 nan 8.210 nan 0.000 0.413 83 E N 1.365 121.558 120.200 -0.012 0.000 2.049 83 E HA -0.229 4.122 4.350 0.001 0.000 0.198 83 E C 2.271 178.844 176.600 -0.045 0.000 1.007 83 E CA 1.707 58.088 56.400 -0.031 0.000 0.809 83 E CB -0.298 29.370 29.700 -0.053 0.000 0.749 83 E HN 0.488 nan 8.360 nan 0.000 0.450 84 G N -0.000 108.737 108.800 -0.105 0.000 2.421 84 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 84 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 84 G C 1.416 176.258 174.900 -0.096 0.000 1.171 84 G CA 0.751 45.761 45.100 -0.151 0.000 0.775 84 G HN 0.328 nan 8.290 nan 0.000 0.543 85 F N 1.532 121.454 119.950 -0.046 0.000 2.216 85 F HA -0.025 4.503 4.527 0.001 0.000 0.300 85 F C 3.092 178.775 175.800 -0.194 0.000 1.085 85 F CA 0.423 58.376 58.000 -0.078 0.000 1.326 85 F CB 0.120 39.159 39.000 0.066 0.000 1.027 85 F HN 0.256 nan 8.300 nan 0.000 0.497 86 A N 0.269 123.119 122.820 0.051 0.000 1.933 86 A HA -0.194 4.127 4.320 0.001 0.000 0.218 86 A C 2.114 179.660 177.584 -0.065 0.000 1.175 86 A CA 1.507 53.518 52.037 -0.043 0.000 0.628 86 A CB -0.450 18.539 19.000 -0.018 0.000 0.814 86 A HN 0.309 nan 8.150 nan 0.000 0.444 87 K N -0.939 119.438 120.400 -0.039 0.000 2.062 87 K HA -0.033 4.288 4.320 0.001 0.000 0.205 87 K C 1.916 178.491 176.600 -0.042 0.000 1.051 87 K CA 1.166 57.431 56.287 -0.037 0.000 0.941 87 K CB -0.333 32.152 32.500 -0.024 0.000 0.719 87 K HN 0.379 nan 8.250 nan 0.000 0.440 88 L N 1.665 122.869 121.223 -0.032 0.000 2.017 88 L HA -0.185 4.156 4.340 0.001 0.000 0.208 88 L C 2.454 179.253 176.870 -0.119 0.000 1.073 88 L CA 2.268 57.092 54.840 -0.027 0.000 0.745 88 L CB -1.054 41.035 42.059 0.051 0.000 0.894 88 L HN 0.332 nan 8.230 nan 0.000 0.432 89 T N -3.198 111.202 114.554 -0.256 0.000 2.746 89 T HA -0.256 4.095 4.350 0.001 0.000 0.267 89 T C 1.792 176.379 174.700 -0.187 0.000 1.039 89 T CA 1.436 63.331 62.100 -0.342 0.000 1.142 89 T CB -0.640 67.888 68.868 -0.566 0.000 0.866 89 T HN 0.576 nan 8.240 nan 0.000 0.444 90 E N 1.096 121.212 120.200 -0.139 0.000 2.051 90 E HA -0.226 4.125 4.350 0.001 0.000 0.192 90 E C 2.485 179.043 176.600 -0.069 0.000 0.991 90 E CA 1.240 57.586 56.400 -0.090 0.000 0.799 90 E CB -0.199 29.460 29.700 -0.069 0.000 0.748 90 E HN 0.689 nan 8.360 nan 0.000 0.449 91 Q N -0.208 119.557 119.800 -0.057 0.000 2.119 91 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 91 Q C 2.296 178.274 176.000 -0.036 0.000 0.972 91 Q CA 1.296 57.077 55.803 -0.037 0.000 0.847 91 Q CB 0.224 28.952 28.738 -0.016 0.000 0.903 91 Q HN 0.203 nan 8.270 nan 0.000 0.433 92 V N 1.207 121.096 119.914 -0.043 0.000 2.358 92 V HA -0.249 3.872 4.120 0.001 0.000 0.246 92 V C 1.941 178.008 176.094 -0.044 0.000 1.047 92 V CA 1.739 64.020 62.300 -0.032 0.000 1.035 92 V CB -0.318 31.482 31.823 -0.039 0.000 0.658 92 V HN 0.286 nan 8.190 nan 0.000 0.452 93 K N -0.165 120.198 120.400 -0.062 0.000 2.148 93 K HA -0.221 4.100 4.320 0.001 0.000 0.204 93 K C 2.142 178.711 176.600 -0.052 0.000 1.050 93 K CA 1.517 57.771 56.287 -0.055 0.000 0.942 93 K CB -0.134 32.329 32.500 -0.063 0.000 0.724 93 K HN 0.525 nan 8.250 nan 0.000 0.446 94 E N 0.804 120.971 120.200 -0.054 0.000 2.153 94 E HA -0.189 4.162 4.350 0.001 0.000 0.194 94 E C 1.590 178.149 176.600 -0.068 0.000 0.988 94 E CA 0.928 57.294 56.400 -0.057 0.000 0.811 94 E CB 0.279 29.947 29.700 -0.053 0.000 0.746 94 E HN 0.164 nan 8.360 nan 0.000 0.466 95 Q N -0.964 118.795 119.800 -0.069 0.000 2.451 95 Q HA 0.076 4.417 4.340 0.001 0.000 0.206 95 Q C 1.212 177.157 176.000 -0.091 0.000 0.947 95 Q CA 0.981 56.729 55.803 -0.092 0.000 0.937 95 Q CB 1.051 29.740 28.738 -0.083 0.000 1.025 95 Q HN 0.442 nan 8.270 nan 0.000 0.511 96 G N -0.079 108.682 108.800 -0.064 0.000 2.148 96 G HA2 -0.179 3.781 3.960 0.001 0.000 0.203 96 G HA3 -0.179 3.781 3.960 0.001 0.000 0.203 96 G C 0.098 174.982 174.900 -0.026 0.000 0.993 96 G CA 0.209 45.279 45.100 -0.051 0.000 0.661 96 G HN 0.247 nan 8.290 nan 0.000 0.518 97 S N 0.100 115.787 115.700 -0.021 0.000 2.664 97 S HA 0.783 5.253 4.470 0.001 0.000 0.304 97 S C 0.007 174.602 174.600 -0.009 0.000 1.099 97 S CA -0.834 57.365 58.200 -0.002 0.000 1.003 97 S CB 1.956 65.162 63.200 0.011 0.000 1.092 97 S HN 0.272 nan 8.310 nan 0.000 0.525 98 K N 1.219 121.619 120.400 0.000 0.000 2.095 98 K HA 0.583 4.904 4.320 0.001 0.000 0.252 98 K C -0.642 175.953 176.600 -0.010 0.000 0.977 98 K CA -0.519 55.766 56.287 -0.004 0.000 0.900 98 K CB 1.525 34.031 32.500 0.010 0.000 1.060 98 K HN 0.636 nan 8.250 nan 0.000 0.449 99 I N -0.412 120.151 120.570 -0.011 0.000 2.686 99 I HA 0.562 4.732 4.170 0.001 0.000 0.295 99 I C -0.596 175.583 176.117 0.104 0.000 1.114 99 I CA -0.439 60.867 61.300 0.012 0.000 1.038 99 I CB 2.196 40.163 38.000 -0.055 0.000 1.238 99 I HN 0.650 nan 8.210 nan 0.000 0.420 100 G N 6.311 115.157 108.800 0.078 0.000 2.730 100 G HA2 0.701 4.662 3.960 0.001 0.000 0.289 100 G HA3 0.701 4.662 3.960 0.001 0.000 0.289 100 G C -2.024 172.707 174.900 -0.281 0.000 1.341 100 G CA -0.635 44.432 45.100 -0.056 0.000 0.932 100 G HN 0.664 nan 8.290 nan 0.000 0.481 101 I N -0.721 119.434 120.570 -0.692 0.000 2.686 101 I HA 0.476 4.647 4.170 0.001 0.000 0.295 101 I C -0.838 174.963 176.117 -0.527 0.000 1.114 101 I CA -0.892 59.886 61.300 -0.870 0.000 1.038 101 I CB 2.450 39.376 38.000 -1.790 0.000 1.238 101 I HN 0.499 nan 8.210 nan 0.000 0.420 102 Q N 7.445 127.042 119.800 -0.338 0.000 2.368 102 Q HA 0.448 4.788 4.340 0.001 0.000 0.256 102 Q C -1.617 174.299 176.000 -0.141 0.000 0.980 102 Q CA -0.706 54.990 55.803 -0.178 0.000 0.887 102 Q CB 1.074 29.757 28.738 -0.092 0.000 1.221 102 Q HN 0.639 nan 8.270 nan 0.000 0.458 103 L N 3.217 124.380 121.223 -0.100 0.000 2.360 103 L HA 0.593 4.934 4.340 0.001 0.000 0.276 103 L C -0.036 176.926 176.870 0.155 0.000 1.121 103 L CA -0.310 54.504 54.840 -0.044 0.000 0.845 103 L CB 0.820 42.887 42.059 0.014 0.000 1.143 103 L HN 0.698 nan 8.230 nan 0.000 0.452 104 A N 3.007 125.845 122.820 0.031 0.000 2.569 104 A HA 0.749 5.070 4.320 0.001 0.000 0.290 104 A C -1.498 176.095 177.584 0.016 0.000 1.136 104 A CA -0.471 51.643 52.037 0.129 0.000 0.710 104 A CB 1.923 20.984 19.000 0.102 0.000 1.303 104 A HN 0.734 nan 8.150 nan 0.000 0.413 105 H N 0.202 119.285 119.070 0.021 0.000 3.149 105 H HA 0.520 5.077 4.556 0.001 0.000 0.334 105 H C 0.333 175.661 175.328 0.000 0.000 1.000 105 H CA 0.137 56.193 56.048 0.013 0.000 1.415 105 H CB 1.756 31.606 29.762 0.147 0.000 1.819 105 H HN 0.836 nan 8.280 nan 0.000 0.486 106 A N 3.700 126.502 122.820 -0.030 0.000 2.172 106 A HA 0.182 4.502 4.320 0.001 0.000 0.216 106 A C 1.735 179.525 177.584 0.344 0.000 1.154 106 A CA 1.315 53.347 52.037 -0.008 0.000 0.701 106 A CB -0.623 18.285 19.000 -0.152 0.000 0.789 106 A HN 1.194 nan 8.150 nan 0.000 0.465 107 G N 0.656 109.777 108.800 0.534 0.000 2.634 107 G HA2 -0.461 3.500 3.960 0.001 0.000 0.309 107 G HA3 -0.461 3.500 3.960 0.001 0.000 0.309 107 G C 1.030 176.073 174.900 0.238 0.000 1.265 107 G CA 1.297 46.629 45.100 0.388 0.000 0.998 107 G HN 1.174 nan 8.290 nan 0.000 0.551 108 R N 0.769 121.358 120.500 0.149 0.000 2.328 108 R HA 0.140 4.481 4.340 0.001 0.000 0.207 108 R C 1.702 178.041 176.300 0.065 0.000 1.056 108 R CA 1.683 57.832 56.100 0.082 0.000 1.016 108 R CB -0.182 30.149 30.300 0.051 0.000 0.872 108 R HN 0.484 nan 8.270 nan 0.000 0.471 109 K N 0.944 121.390 120.400 0.077 0.000 2.387 109 K HA 0.235 4.556 4.320 0.001 0.000 0.198 109 K C -0.017 176.627 176.600 0.073 0.000 1.022 109 K CA 0.052 56.341 56.287 0.004 0.000 1.128 109 K CB 1.005 33.472 32.500 -0.055 0.000 0.853 109 K HN 0.198 nan 8.250 nan 0.000 0.523 110 A N 2.064 124.929 122.820 0.075 0.000 2.492 110 A HA 0.031 4.352 4.320 0.001 0.000 0.254 110 A C -0.267 177.333 177.584 0.027 0.000 1.091 110 A CA -0.016 52.043 52.037 0.037 0.000 0.768 110 A CB -0.003 19.011 19.000 0.024 0.000 1.028 110 A HN 0.271 nan 8.150 nan 0.000 0.498 111 E N 2.514 122.731 120.200 0.029 0.000 2.360 111 E HA 0.397 4.748 4.350 0.001 0.000 0.253 111 E C -0.982 175.629 176.600 0.017 0.000 1.189 111 E CA 0.098 56.515 56.400 0.028 0.000 1.252 111 E CB 0.097 29.821 29.700 0.040 0.000 1.408 111 E HN 0.603 nan 8.360 nan 0.000 0.464 112 L N 0.489 121.713 121.223 0.002 0.000 2.333 112 L HA 0.419 4.760 4.340 0.001 0.000 0.263 112 L C 0.298 177.159 176.870 -0.015 0.000 1.014 112 L CA -1.322 53.514 54.840 -0.007 0.000 0.820 112 L CB 1.764 43.810 42.059 -0.023 0.000 1.352 112 L HN 0.106 nan 8.230 nan 0.000 0.421 113 E N 1.192 121.383 120.200 -0.014 0.000 2.366 113 E HA 0.538 4.889 4.350 0.001 0.000 0.266 113 E C 0.311 176.894 176.600 -0.028 0.000 1.051 113 E CA 0.362 56.752 56.400 -0.018 0.000 0.884 113 E CB 1.265 30.958 29.700 -0.011 0.000 1.006 113 E HN 0.764 nan 8.360 nan 0.000 0.417 114 G N 2.758 111.536 108.800 -0.036 0.000 2.712 114 G HA2 -0.171 3.790 3.960 0.001 0.000 0.683 114 G HA3 -0.171 3.790 3.960 0.001 0.000 0.683 114 G C -0.961 173.883 174.900 -0.093 0.000 1.320 114 G CA -0.787 44.284 45.100 -0.048 0.000 0.847 114 G HN 0.491 nan 8.290 nan 0.000 0.553 115 D N 0.226 120.543 120.400 -0.139 0.000 2.488 115 D HA 0.405 5.046 4.640 0.001 0.000 0.238 115 D C 1.213 177.247 176.300 -0.444 0.000 1.138 115 D CA 1.166 54.977 54.000 -0.314 0.000 0.873 115 D CB 0.706 41.257 40.800 -0.415 0.000 1.183 115 D HN 0.815 nan 8.370 nan 0.000 0.458 116 I N -1.900 118.375 120.570 -0.491 0.000 2.797 116 I HA 0.639 4.810 4.170 0.001 0.000 0.307 116 I C -0.760 175.008 176.117 -0.582 0.000 1.033 116 I CA -0.986 60.112 61.300 -0.336 0.000 1.071 116 I CB 1.424 39.369 38.000 -0.091 0.000 1.255 116 I HN -0.025 nan 8.210 nan 0.000 0.445 117 F N 2.124 122.118 119.950 0.073 0.000 2.556 117 F HA 0.934 5.462 4.527 0.001 0.000 0.327 117 F C 0.378 176.192 175.800 0.024 0.000 1.059 117 F CA -0.566 57.458 58.000 0.040 0.000 0.953 117 F CB 1.992 41.014 39.000 0.036 0.000 1.227 117 F HN 0.830 nan 8.300 nan 0.000 0.478 118 A N 1.110 124.017 122.820 0.144 0.000 2.564 118 A HA 0.626 4.947 4.320 0.001 0.000 0.291 118 A C -2.441 175.035 177.584 -0.180 0.000 1.102 118 A CA -1.105 50.928 52.037 -0.007 0.000 0.660 118 A CB 0.874 19.844 19.000 -0.050 0.000 1.283 118 A HN 0.404 nan 8.150 nan 0.000 0.430 119 P HA 0.036 nan 4.420 nan 0.000 0.219 119 P C 0.417 177.474 177.300 -0.405 0.000 1.150 119 P CA 1.168 63.733 63.100 -0.892 0.000 0.814 119 P CB 0.282 30.986 31.700 -1.660 0.000 0.787 120 S N -1.268 114.254 115.700 -0.295 0.000 2.564 120 S HA 0.570 5.040 4.470 0.001 0.000 0.274 120 S C -0.528 173.983 174.600 -0.149 0.000 1.124 120 S CA -0.553 57.532 58.200 -0.191 0.000 0.869 120 S CB 1.893 64.960 63.200 -0.223 0.000 1.105 120 S HN 0.106 nan 8.310 nan 0.000 0.472 121 A N 2.502 125.260 122.820 -0.103 0.000 3.026 121 A HA 0.499 4.820 4.320 0.001 0.000 0.272 121 A C -0.277 177.253 177.584 -0.090 0.000 1.782 121 A CA 0.091 52.079 52.037 -0.083 0.000 1.451 121 A CB -1.149 17.818 19.000 -0.056 0.000 1.081 121 A HN 0.643 nan 8.150 nan 0.000 0.611 122 I N 1.396 121.901 120.570 -0.109 0.000 2.478 122 I HA 0.431 4.602 4.170 0.001 0.000 0.287 122 I C 0.560 176.639 176.117 -0.062 0.000 1.042 122 I CA -0.551 60.684 61.300 -0.108 0.000 1.067 122 I CB 1.915 39.801 38.000 -0.189 0.000 1.233 122 I HN 0.451 nan 8.210 nan 0.000 0.431 123 A N 4.591 127.390 122.820 -0.035 0.000 2.386 123 A HA 0.206 4.527 4.320 0.001 0.000 0.248 123 A C 0.631 178.236 177.584 0.035 0.000 1.082 123 A CA -0.039 52.005 52.037 0.012 0.000 0.789 123 A CB 0.151 19.157 19.000 0.010 0.000 1.025 123 A HN 0.784 nan 8.150 nan 0.000 0.490 124 F N 1.261 121.177 119.950 -0.057 0.000 2.102 124 F HA -0.007 4.521 4.527 0.001 0.000 0.298 124 F C 0.655 176.415 175.800 -0.066 0.000 1.105 124 F CA 2.209 60.161 58.000 -0.081 0.000 1.239 124 F CB 0.044 38.997 39.000 -0.078 0.000 0.991 124 F HN 0.745 nan 8.300 nan 0.000 0.474 125 D N -1.741 118.539 120.400 -0.201 0.000 2.768 125 D HA 0.063 4.704 4.640 0.001 0.000 0.327 125 D C 0.294 176.574 176.300 -0.034 0.000 1.302 125 D CA 0.057 53.925 54.000 -0.220 0.000 0.897 125 D CB 0.011 40.651 40.800 -0.266 0.000 1.420 125 D HN 0.272 nan 8.370 nan 0.000 0.494 126 E N -0.955 119.233 120.200 -0.019 0.000 2.409 126 E HA -0.167 4.184 4.350 0.001 0.000 0.198 126 E C 0.677 177.291 176.600 0.023 0.000 1.024 126 E CA 0.884 57.283 56.400 -0.001 0.000 0.861 126 E CB -0.177 29.516 29.700 -0.011 0.000 0.788 126 E HN 0.274 nan 8.360 nan 0.000 0.521 127 Q N 0.492 120.325 119.800 0.056 0.000 2.356 127 Q HA 0.223 4.564 4.340 0.001 0.000 0.205 127 Q C 0.112 176.165 176.000 0.088 0.000 0.901 127 Q CA 0.199 56.045 55.803 0.070 0.000 0.938 127 Q CB 1.154 29.947 28.738 0.093 0.000 1.081 127 Q HN 0.097 nan 8.270 nan 0.000 0.517 128 S N 0.521 116.285 115.700 0.107 0.000 2.651 128 S HA 0.672 5.143 4.470 0.001 0.000 0.291 128 S C -0.182 174.453 174.600 0.059 0.000 1.141 128 S CA -0.696 57.571 58.200 0.111 0.000 1.027 128 S CB 1.747 65.068 63.200 0.202 0.000 1.043 128 S HN 0.309 nan 8.310 nan 0.000 0.530 129 A N 1.574 124.417 122.820 0.038 0.000 2.386 129 A HA 0.503 4.824 4.320 0.001 0.000 0.248 129 A C 0.357 177.939 177.584 -0.003 0.000 1.082 129 A CA -0.310 51.730 52.037 0.005 0.000 0.789 129 A CB -0.188 18.803 19.000 -0.015 0.000 1.025 129 A HN 0.664 nan 8.150 nan 0.000 0.490 130 T N 4.832 119.372 114.554 -0.023 0.000 2.814 130 T HA 0.427 4.778 4.350 0.001 0.000 0.297 130 T C -1.991 172.669 174.700 -0.066 0.000 0.956 130 T CA -0.397 61.681 62.100 -0.036 0.000 1.123 130 T CB 0.472 69.317 68.868 -0.038 0.000 0.902 130 T HN 0.627 nan 8.240 nan 0.000 0.528 131 P HA 0.283 nan 4.420 nan 0.000 0.274 131 P C -0.722 176.496 177.300 -0.136 0.000 1.246 131 P CA -0.491 62.540 63.100 -0.116 0.000 0.795 131 P CB 0.716 32.375 31.700 -0.067 0.000 1.006 132 V N 1.414 121.196 119.914 -0.221 0.000 2.465 132 V HA 0.135 4.256 4.120 0.001 0.000 0.279 132 V C 1.100 177.185 176.094 -0.015 0.000 1.045 132 V CA -0.346 61.862 62.300 -0.153 0.000 0.938 132 V CB 0.630 32.291 31.823 -0.271 0.000 0.986 132 V HN 0.675 nan 8.190 nan 0.000 0.467 136 A N 0.931 123.784 122.820 0.055 0.000 1.940 136 A HA -0.108 4.212 4.320 0.001 0.000 0.219 136 A C 1.950 179.562 177.584 0.047 0.000 1.176 136 A CA 2.128 54.225 52.037 0.100 0.000 0.631 136 A CB -1.161 17.930 19.000 0.151 0.000 0.814 136 A HN 0.978 nan 8.150 nan 0.000 0.446 137 E N -0.263 119.952 120.200 0.025 0.000 2.051 137 E HA -0.289 4.062 4.350 0.001 0.000 0.192 137 E C 2.026 178.604 176.600 -0.036 0.000 0.991 137 E CA 1.697 58.100 56.400 0.005 0.000 0.799 137 E CB -0.134 29.568 29.700 0.003 0.000 0.748 137 E HN 0.432 nan 8.360 nan 0.000 0.449 138 K N 0.388 120.747 120.400 -0.069 0.000 2.097 138 K HA -0.110 4.211 4.320 0.001 0.000 0.206 138 K C 1.954 178.456 176.600 -0.163 0.000 1.049 138 K CA 1.387 57.593 56.287 -0.135 0.000 0.933 138 K CB -0.413 31.980 32.500 -0.177 0.000 0.717 138 K HN 0.081 nan 8.250 nan 0.000 0.442 139 V N 1.220 121.013 119.914 -0.202 0.000 2.295 139 V HA -0.259 3.862 4.120 0.001 0.000 0.246 139 V C 2.068 178.052 176.094 -0.182 0.000 1.049 139 V CA 2.138 64.212 62.300 -0.377 0.000 1.024 139 V CB -0.431 30.954 31.823 -0.730 0.000 0.648 139 V HN 0.353 nan 8.190 nan 0.000 0.447 140 K N -0.142 120.209 120.400 -0.082 0.000 2.147 140 K HA -0.174 4.146 4.320 0.001 0.000 0.205 140 K C 2.063 178.678 176.600 0.024 0.000 1.049 140 K CA 1.488 57.790 56.287 0.024 0.000 0.936 140 K CB -0.174 32.365 32.500 0.065 0.000 0.722 140 K HN 0.582 nan 8.250 nan 0.000 0.446 141 E N 0.091 120.286 120.200 -0.009 0.000 2.152 141 E HA -0.100 4.251 4.350 0.001 0.000 0.192 141 E C 1.784 178.395 176.600 0.019 0.000 0.983 141 E CA 1.196 57.592 56.400 -0.007 0.000 0.818 141 E CB 0.020 29.694 29.700 -0.043 0.000 0.758 141 E HN 0.240 nan 8.360 nan 0.000 0.467 142 T N 0.755 115.329 114.554 0.034 0.000 2.821 142 T HA -0.094 4.256 4.350 0.001 0.000 0.267 142 T C 2.116 176.965 174.700 0.249 0.000 1.046 142 T CA 0.697 62.876 62.100 0.131 0.000 1.139 142 T CB -0.112 68.846 68.868 0.150 0.000 0.871 142 T HN -0.026 nan 8.240 nan 0.000 0.454 143 V N 1.774 121.805 119.914 0.194 0.000 2.287 143 V HA -0.182 3.939 4.120 0.001 0.000 0.248 143 V C 2.779 178.936 176.094 0.104 0.000 1.053 143 V CA 1.523 63.876 62.300 0.088 0.000 1.027 143 V CB -0.557 31.278 31.823 0.020 0.000 0.646 143 V HN 0.405 nan 8.190 nan 0.000 0.447 144 Q N -0.233 119.613 119.800 0.076 0.000 2.170 144 Q HA -0.204 4.136 4.340 0.001 0.000 0.203 144 Q C 2.172 178.206 176.000 0.057 0.000 0.976 144 Q CA 1.429 57.266 55.803 0.055 0.000 0.858 144 Q CB -0.302 28.457 28.738 0.036 0.000 0.907 144 Q HN 0.726 nan 8.270 nan 0.000 0.433 145 E N -0.628 119.607 120.200 0.057 0.000 2.152 145 E HA -0.097 4.254 4.350 0.001 0.000 0.192 145 E C 1.648 178.217 176.600 -0.053 0.000 0.983 145 E CA 0.409 56.808 56.400 -0.001 0.000 0.818 145 E CB -0.094 29.587 29.700 -0.032 0.000 0.758 145 E HN 0.270 nan 8.360 nan 0.000 0.467 146 F N 1.461 121.387 119.950 -0.040 0.000 2.206 146 F HA -0.103 4.424 4.527 0.001 0.000 0.298 146 F C 2.442 178.195 175.800 -0.079 0.000 1.090 146 F CA 1.105 59.057 58.000 -0.079 0.000 1.323 146 F CB 0.044 38.955 39.000 -0.149 0.000 1.028 146 F HN -0.141 nan 8.300 nan 0.000 0.492 147 K N 0.334 120.808 120.400 0.123 0.000 2.002 147 K HA -0.232 4.089 4.320 0.001 0.000 0.209 147 K C 2.014 178.633 176.600 0.033 0.000 1.048 147 K CA 1.728 58.053 56.287 0.062 0.000 0.930 147 K CB -0.204 32.326 32.500 0.049 0.000 0.714 147 K HN 0.255 nan 8.250 nan 0.000 0.438 148 Q N -0.181 119.634 119.800 0.026 0.000 2.135 148 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 148 Q C 2.051 178.047 176.000 -0.007 0.000 0.981 148 Q CA 1.706 57.519 55.803 0.016 0.000 0.856 148 Q CB -0.153 28.599 28.738 0.023 0.000 0.902 148 Q HN 0.447 nan 8.270 nan 0.000 0.425 149 A N 0.803 123.600 122.820 -0.038 0.000 1.898 149 A HA -0.103 4.217 4.320 0.001 0.000 0.216 149 A C 2.268 179.774 177.584 -0.130 0.000 1.181 149 A CA 1.500 53.484 52.037 -0.088 0.000 0.620 149 A CB -0.806 18.100 19.000 -0.157 0.000 0.819 149 A HN 0.402 nan 8.150 nan 0.000 0.442 150 A N -0.102 122.650 122.820 -0.114 0.000 1.933 150 A HA 0.165 4.486 4.320 0.001 0.000 0.218 150 A C 2.479 179.987 177.584 -0.126 0.000 1.175 150 A CA 2.001 53.925 52.037 -0.188 0.000 0.628 150 A CB -0.943 17.987 19.000 -0.116 0.000 0.814 150 A HN 1.029 nan 8.150 nan 0.000 0.444 151 A N -0.030 122.774 122.820 -0.028 0.000 1.902 151 A HA -0.169 4.151 4.320 0.001 0.000 0.217 151 A C 2.246 179.835 177.584 0.008 0.000 1.181 151 A CA 1.482 53.532 52.037 0.023 0.000 0.623 151 A CB -0.460 18.562 19.000 0.036 0.000 0.818 151 A HN 0.563 nan 8.150 nan 0.000 0.443 152 R N -0.530 119.961 120.500 -0.014 0.000 2.092 152 R HA -0.049 4.291 4.340 0.001 0.000 0.231 152 R C 2.462 178.763 176.300 0.002 0.000 1.119 152 R CA 1.134 57.239 56.100 0.009 0.000 0.970 152 R CB -0.483 29.830 30.300 0.021 0.000 0.864 152 R HN 0.506 nan 8.270 nan 0.000 0.440 153 A N 1.775 124.531 122.820 -0.106 0.000 1.902 153 A HA -0.209 4.111 4.320 0.001 0.000 0.217 153 A C 2.115 179.690 177.584 -0.015 0.000 1.181 153 A CA 1.495 53.452 52.037 -0.134 0.000 0.623 153 A CB -0.355 18.338 19.000 -0.510 0.000 0.818 153 A HN 0.242 nan 8.150 nan 0.000 0.443 154 K N -0.231 120.131 120.400 -0.064 0.000 2.026 154 K HA -0.198 4.122 4.320 0.001 0.000 0.208 154 K C 2.065 178.738 176.600 0.122 0.000 1.048 154 K CA 1.678 58.036 56.287 0.118 0.000 0.929 154 K CB -0.212 32.463 32.500 0.291 0.000 0.713 154 K HN 0.593 nan 8.250 nan 0.000 0.439 155 E N -0.185 120.064 120.200 0.081 0.000 2.110 155 E HA -0.163 4.188 4.350 0.001 0.000 0.193 155 E C 1.526 178.152 176.600 0.044 0.000 0.988 155 E CA 0.959 57.396 56.400 0.061 0.000 0.804 155 E CB -0.089 29.641 29.700 0.050 0.000 0.745 155 E HN 0.454 nan 8.360 nan 0.000 0.458 156 A N -0.048 122.806 122.820 0.057 0.000 2.209 156 A HA 0.123 4.444 4.320 0.001 0.000 0.212 156 A C 1.703 179.213 177.584 -0.123 0.000 1.158 156 A CA 1.117 53.165 52.037 0.018 0.000 0.742 156 A CB -0.428 18.649 19.000 0.128 0.000 0.790 156 A HN 0.485 nan 8.150 nan 0.000 0.472 157 G N -2.308 106.453 108.800 -0.065 0.000 2.131 157 G HA2 -0.224 3.737 3.960 0.001 0.000 0.223 157 G HA3 -0.224 3.737 3.960 0.001 0.000 0.223 157 G C -0.013 174.788 174.900 -0.166 0.000 0.990 157 G CA -0.084 44.955 45.100 -0.102 0.000 0.671 157 G HN 0.299 nan 8.290 nan 0.000 0.521 158 F N 1.004 120.884 119.950 -0.118 0.000 2.506 158 F HA 0.316 4.843 4.527 0.001 0.000 0.351 158 F C 1.599 177.384 175.800 -0.025 0.000 1.136 158 F CA 0.425 58.322 58.000 -0.171 0.000 1.298 158 F CB 0.630 39.413 39.000 -0.362 0.000 1.145 158 F HN 0.005 nan 8.300 nan 0.000 0.593 159 D N 0.747 121.254 120.400 0.178 0.000 2.277 159 D HA 0.062 4.703 4.640 0.001 0.000 0.209 159 D C -0.008 176.461 176.300 0.282 0.000 0.970 159 D CA 1.087 55.214 54.000 0.211 0.000 0.874 159 D CB 0.540 41.390 40.800 0.083 0.000 0.982 159 D HN 0.061 nan 8.370 nan 0.000 0.504 160 V N 1.251 121.205 119.914 0.068 0.000 2.925 160 V HA 0.420 4.541 4.120 0.001 0.000 0.311 160 V C -0.378 175.504 176.094 -0.354 0.000 1.104 160 V CA -0.803 61.433 62.300 -0.105 0.000 0.954 160 V CB 3.083 34.623 31.823 -0.472 0.000 1.022 160 V HN -0.110 nan 8.190 nan 0.000 0.427 161 I N 2.640 122.969 120.570 -0.402 0.000 2.465 161 I HA 0.521 4.692 4.170 0.001 0.000 0.291 161 I C -0.393 175.561 176.117 -0.272 0.000 1.014 161 I CA -0.346 60.642 61.300 -0.521 0.000 1.093 161 I CB 2.064 39.580 38.000 -0.806 0.000 1.267 161 I HN 0.755 nan 8.210 nan 0.000 0.431 162 E N 6.898 126.970 120.200 -0.213 0.000 2.187 162 E HA 0.435 4.786 4.350 0.001 0.000 0.268 162 E C -1.290 175.299 176.600 -0.019 0.000 0.896 162 E CA -0.757 55.629 56.400 -0.024 0.000 0.766 162 E CB 1.615 31.352 29.700 0.062 0.000 1.142 162 E HN 0.357 nan 8.360 nan 0.000 0.408 163 I N 4.087 124.671 120.570 0.024 0.000 2.342 163 I HA 0.094 4.265 4.170 0.001 0.000 0.291 163 I C 0.088 176.256 176.117 0.084 0.000 1.010 163 I CA -0.466 60.852 61.300 0.030 0.000 1.308 163 I CB 0.686 38.634 38.000 -0.086 0.000 1.400 163 I HN 0.637 nan 8.210 nan 0.000 0.488 164 H N 7.019 126.125 119.070 0.059 0.000 3.008 164 H HA 0.416 4.973 4.556 0.001 0.000 0.268 164 H C 0.157 175.527 175.328 0.070 0.000 1.323 164 H CA -0.409 55.681 56.048 0.070 0.000 1.401 164 H CB 0.619 30.459 29.762 0.130 0.000 1.556 164 H HN 0.635 nan 8.280 nan 0.000 0.502 165 A N 3.790 126.755 122.820 0.240 0.000 2.713 165 A HA 0.630 4.950 4.320 0.001 0.000 0.296 165 A C 0.545 178.185 177.584 0.095 0.000 1.255 165 A CA 0.281 52.383 52.037 0.109 0.000 0.955 165 A CB -0.128 18.864 19.000 -0.014 0.000 1.149 165 A HN 0.656 nan 8.150 nan 0.000 0.538 166 A N -1.384 121.560 122.820 0.207 0.000 2.486 166 A HA 0.684 5.005 4.320 0.001 0.000 0.277 166 A C 0.302 177.991 177.584 0.175 0.000 1.282 166 A CA -0.261 51.792 52.037 0.026 0.000 0.784 166 A CB 0.009 18.880 19.000 -0.215 0.000 1.350 166 A HN 0.735 nan 8.150 nan 0.000 0.454 167 H N -1.054 118.138 119.070 0.204 0.000 2.741 167 H HA -0.197 4.360 4.556 0.001 0.000 0.305 167 H C 1.266 176.341 175.328 -0.422 0.000 1.169 167 H CA 1.021 57.048 56.048 -0.034 0.000 1.144 167 H CB -1.469 28.285 29.762 -0.013 0.000 1.397 167 H HN 2.206 nan 8.280 nan 0.000 0.409 168 G N -1.469 107.391 108.800 0.101 0.000 2.168 168 G HA2 -0.385 3.575 3.960 0.001 0.000 0.257 168 G HA3 -0.385 3.575 3.960 0.001 0.000 0.257 168 G C 0.156 174.892 174.900 -0.273 0.000 0.997 168 G CA 0.816 45.742 45.100 -0.291 0.000 0.708 168 G HN 0.693 nan 8.290 nan 0.000 0.520 169 Y N -1.673 118.666 120.300 0.065 0.000 2.314 169 Y HA 0.460 5.011 4.550 0.001 0.000 0.359 169 Y C 1.919 177.898 175.900 0.132 0.000 1.360 169 Y CA -0.714 57.406 58.100 0.033 0.000 1.697 169 Y CB 0.008 38.410 38.460 -0.098 0.000 1.630 169 Y HN 0.037 nan 8.280 nan 0.000 0.583 170 L N 0.743 122.207 121.223 0.402 0.000 1.976 170 L HA -0.308 4.033 4.340 0.001 0.000 0.223 170 L C 1.889 179.042 176.870 0.471 0.000 1.081 170 L CA 1.923 56.990 54.840 0.378 0.000 0.784 170 L CB -0.914 41.337 42.059 0.319 0.000 0.896 170 L HN 0.665 nan 8.230 nan 0.000 0.438 171 I N -1.631 119.188 120.570 0.415 0.000 2.163 171 I HA -0.382 3.789 4.170 0.001 0.000 0.243 171 I C 2.526 178.861 176.117 0.363 0.000 1.085 171 I CA 1.837 63.348 61.300 0.351 0.000 1.347 171 I CB -0.677 37.343 38.000 0.033 0.000 1.044 171 I HN 0.498 nan 8.210 nan 0.000 0.408 172 H N 1.068 120.249 119.070 0.185 0.000 2.387 172 H HA -0.197 4.359 4.556 0.001 0.000 0.299 172 H C 2.147 177.574 175.328 0.164 0.000 1.099 172 H CA 1.624 57.763 56.048 0.152 0.000 1.315 172 H CB 0.216 30.040 29.762 0.104 0.000 1.380 172 H HN 0.376 nan 8.280 nan 0.000 0.513 173 E N -0.221 120.111 120.200 0.221 0.000 2.118 173 E HA -0.176 4.175 4.350 0.001 0.000 0.195 173 E C 1.789 178.424 176.600 0.059 0.000 0.992 173 E CA 1.187 57.620 56.400 0.055 0.000 0.804 173 E CB -0.062 29.646 29.700 0.013 0.000 0.741 173 E HN 0.476 nan 8.360 nan 0.000 0.458 174 F N 0.440 120.436 119.950 0.077 0.000 2.206 174 F HA -0.071 4.457 4.527 0.001 0.000 0.298 174 F C 2.006 177.874 175.800 0.113 0.000 1.090 174 F CA 0.803 58.842 58.000 0.066 0.000 1.323 174 F CB -0.125 38.916 39.000 0.068 0.000 1.028 174 F HN -0.034 nan 8.300 nan 0.000 0.492 175 L N -1.298 120.111 121.223 0.309 0.000 2.083 175 L HA -0.131 4.209 4.340 0.001 0.000 0.209 175 L C 1.281 178.321 176.870 0.283 0.000 1.083 175 L CA 0.688 55.651 54.840 0.205 0.000 0.752 175 L CB -0.547 41.564 42.059 0.087 0.000 0.899 175 L HN -0.030 nan 8.230 nan 0.000 0.433 176 S N -0.971 114.892 115.700 0.272 0.000 2.525 176 S HA 0.243 4.714 4.470 0.001 0.000 0.278 176 S C -1.695 173.000 174.600 0.159 0.000 1.234 176 S CA -1.540 56.797 58.200 0.228 0.000 1.058 176 S CB 1.385 64.709 63.200 0.207 0.000 0.983 176 S HN -0.142 nan 8.310 nan 0.000 0.495 177 P HA 0.003 nan 4.420 nan 0.000 0.222 177 P C 1.120 178.536 177.300 0.192 0.000 1.147 177 P CA 0.796 63.993 63.100 0.162 0.000 0.790 177 P CB 0.079 31.854 31.700 0.125 0.000 0.780 178 L N -0.894 120.410 121.223 0.134 0.000 2.141 178 L HA -0.112 4.229 4.340 0.001 0.000 0.209 178 L C 1.992 178.861 176.870 -0.000 0.000 1.094 178 L CA 1.904 56.809 54.840 0.108 0.000 0.763 178 L CB -0.749 41.348 42.059 0.063 0.000 0.908 178 L HN 0.138 nan 8.230 nan 0.000 0.437 179 S N -2.901 112.769 115.700 -0.049 0.000 2.526 179 S HA 0.094 4.565 4.470 0.001 0.000 0.220 179 S C 0.654 175.116 174.600 -0.229 0.000 1.017 179 S CA -0.460 57.638 58.200 -0.170 0.000 0.930 179 S CB 0.031 63.156 63.200 -0.126 0.000 0.856 179 S HN 0.255 nan 8.310 nan 0.000 0.497 180 N N 1.671 120.317 118.700 -0.090 0.000 2.511 180 N HA 0.284 5.025 4.740 0.001 0.000 0.249 180 N C -0.912 174.696 175.510 0.164 0.000 0.971 180 N CA -0.286 52.718 53.050 -0.077 0.000 0.938 180 N CB 0.510 38.967 38.487 -0.050 0.000 1.131 180 N HN 0.412 nan 8.380 nan 0.000 0.505 181 H N 1.811 120.839 119.070 -0.070 0.000 2.475 181 H HA 0.259 4.816 4.556 0.001 0.000 0.276 181 H C 0.001 175.312 175.328 -0.028 0.000 1.126 181 H CA -0.541 55.487 56.048 -0.033 0.000 1.023 181 H CB 0.974 30.717 29.762 -0.030 0.000 1.669 181 H HN 0.224 nan 8.280 nan 0.000 0.573 182 R N 1.093 121.638 120.500 0.074 0.000 2.679 182 R HA 0.001 4.342 4.340 0.001 0.000 0.268 182 R C 0.916 177.255 176.300 0.066 0.000 1.044 182 R CA 0.675 56.807 56.100 0.053 0.000 1.105 182 R CB 0.503 30.832 30.300 0.048 0.000 0.989 182 R HN 0.267 nan 8.270 nan 0.000 0.447 183 T N -2.946 111.642 114.554 0.057 0.000 3.174 183 T HA 0.054 4.405 4.350 0.001 0.000 0.269 183 T C 0.038 174.766 174.700 0.046 0.000 1.017 183 T CA -0.511 61.617 62.100 0.045 0.000 0.899 183 T CB -0.216 68.672 68.868 0.033 0.000 1.077 183 T HN 0.649 nan 8.240 nan 0.000 0.552 184 D N 0.993 121.434 120.400 0.068 0.000 2.624 184 D HA 0.137 4.778 4.640 0.001 0.000 0.257 184 D C 1.343 177.660 176.300 0.028 0.000 1.167 184 D CA -0.701 53.333 54.000 0.058 0.000 1.086 184 D CB 0.359 41.218 40.800 0.098 0.000 1.210 184 D HN 0.291 nan 8.370 nan 0.000 0.631 185 E N -1.075 119.090 120.200 -0.058 0.000 2.401 185 E HA -0.210 4.141 4.350 0.001 0.000 0.199 185 E C 0.512 176.948 176.600 -0.273 0.000 1.023 185 E CA 0.969 57.242 56.400 -0.210 0.000 0.859 185 E CB -0.569 28.909 29.700 -0.369 0.000 0.780 185 E HN 0.513 nan 8.360 nan 0.000 0.523 186 Y N 0.633 120.991 120.300 0.097 0.000 2.524 186 Y HA 0.403 4.954 4.550 0.001 0.000 0.266 186 Y C 0.869 176.876 175.900 0.179 0.000 1.180 186 Y CA -0.150 58.050 58.100 0.167 0.000 1.244 186 Y CB 1.299 39.914 38.460 0.257 0.000 1.125 186 Y HN 0.107 nan 8.280 nan 0.000 0.524 187 G N -1.612 107.310 108.800 0.205 0.000 2.672 187 G HA2 0.547 4.508 3.960 0.001 0.000 0.292 187 G HA3 0.547 4.508 3.960 0.001 0.000 0.292 187 G C 0.028 174.997 174.900 0.115 0.000 1.375 187 G CA -0.180 45.014 45.100 0.157 0.000 0.890 187 G HN 0.335 nan 8.290 nan 0.000 0.476 188 G N 0.068 108.936 108.800 0.113 0.000 3.110 188 G HA2 0.145 4.106 3.960 0.001 0.000 0.238 188 G HA3 0.145 4.106 3.960 0.001 0.000 0.238 188 G C 0.946 175.912 174.900 0.111 0.000 1.647 188 G CA 0.682 45.835 45.100 0.089 0.000 1.146 188 G HN 2.275 nan 8.290 nan 0.000 0.545 189 S N 2.826 118.590 115.700 0.107 0.000 2.589 189 S HA 0.492 4.962 4.470 0.001 0.000 0.265 189 S C -0.519 174.207 174.600 0.209 0.000 1.342 189 S CA 0.247 58.526 58.200 0.131 0.000 1.005 189 S CB 1.770 65.035 63.200 0.108 0.000 0.909 189 S HN 0.662 nan 8.310 nan 0.000 0.555 190 P HA -0.100 nan 4.420 nan 0.000 0.218 190 P C 0.904 178.532 177.300 0.546 0.000 1.149 190 P CA 1.271 64.642 63.100 0.452 0.000 0.817 190 P CB -0.013 31.916 31.700 0.382 0.000 0.785 191 E N 0.031 120.438 120.200 0.346 0.000 2.051 191 E HA -0.164 4.187 4.350 0.001 0.000 0.192 191 E C 2.026 178.691 176.600 0.108 0.000 0.991 191 E CA 1.301 57.739 56.400 0.064 0.000 0.799 191 E CB -0.816 28.854 29.700 -0.050 0.000 0.748 191 E HN 0.220 nan 8.360 nan 0.000 0.449 192 N N 0.075 118.851 118.700 0.127 0.000 2.142 192 N HA -0.051 4.690 4.740 0.001 0.000 0.186 192 N C 1.500 177.137 175.510 0.212 0.000 1.023 192 N CA 0.836 53.950 53.050 0.107 0.000 0.852 192 N CB -0.017 38.519 38.487 0.081 0.000 0.998 192 N HN 0.048 nan 8.380 nan 0.000 0.424 193 R N -0.971 119.692 120.500 0.272 0.000 2.148 193 R HA -0.092 4.249 4.340 0.001 0.000 0.227 193 R C 1.457 177.935 176.300 0.296 0.000 1.103 193 R CA 0.819 57.108 56.100 0.314 0.000 0.983 193 R CB -0.226 30.263 30.300 0.314 0.000 0.874 193 R HN 0.359 nan 8.270 nan 0.000 0.451 194 Y N 1.060 121.444 120.300 0.139 0.000 2.519 194 Y HA 0.015 4.566 4.550 0.001 0.000 0.287 194 Y C 2.256 178.166 175.900 0.016 0.000 1.128 194 Y CA 0.492 58.593 58.100 0.003 0.000 1.282 194 Y CB -0.018 38.532 38.460 0.149 0.000 1.027 194 Y HN -0.156 nan 8.280 nan 0.000 0.551 195 R N -0.516 120.045 120.500 0.101 0.000 2.103 195 R HA -0.255 4.086 4.340 0.001 0.000 0.242 195 R C 2.026 178.364 176.300 0.063 0.000 1.142 195 R CA 2.038 58.160 56.100 0.036 0.000 0.960 195 R CB -0.779 29.531 30.300 0.017 0.000 0.858 195 R HN 0.435 nan 8.270 nan 0.000 0.439 196 F N 1.185 121.103 119.950 -0.052 0.000 2.069 196 F HA -0.235 4.293 4.527 0.001 0.000 0.298 196 F C 1.928 177.473 175.800 -0.426 0.000 1.113 196 F CA 1.531 59.342 58.000 -0.316 0.000 1.214 196 F CB -0.768 37.770 39.000 -0.770 0.000 0.978 196 F HN 0.097 nan 8.300 nan 0.000 0.474 197 L N 0.841 121.729 121.223 -0.558 0.000 2.083 197 L HA -0.122 4.218 4.340 0.001 0.000 0.209 197 L C 2.610 179.067 176.870 -0.688 0.000 1.083 197 L CA 1.912 56.306 54.840 -0.743 0.000 0.752 197 L CB -0.988 40.633 42.059 -0.730 0.000 0.899 197 L HN 0.215 nan 8.230 nan 0.000 0.433 198 R N -0.337 119.712 120.500 -0.751 0.000 2.083 198 R HA -0.195 4.146 4.340 0.001 0.000 0.237 198 R C 2.112 178.266 176.300 -0.244 0.000 1.137 198 R CA 2.038 57.878 56.100 -0.434 0.000 0.951 198 R CB -0.250 29.908 30.300 -0.236 0.000 0.851 198 R HN 0.543 nan 8.270 nan 0.000 0.434 199 E N 0.120 120.189 120.200 -0.219 0.000 2.106 199 E HA -0.157 4.193 4.350 0.001 0.000 0.192 199 E C 2.078 178.556 176.600 -0.204 0.000 0.984 199 E CA 1.261 57.577 56.400 -0.141 0.000 0.806 199 E CB -0.058 29.621 29.700 -0.036 0.000 0.750 199 E HN 0.433 nan 8.360 nan 0.000 0.458 200 I N 0.964 121.306 120.570 -0.379 0.000 2.179 200 I HA -0.274 3.897 4.170 0.001 0.000 0.242 200 I C 2.332 178.295 176.117 -0.258 0.000 1.088 200 I CA 1.073 62.118 61.300 -0.425 0.000 1.357 200 I CB -0.172 37.333 38.000 -0.826 0.000 1.051 200 I HN 0.104 nan 8.210 nan 0.000 0.409 201 I N 0.539 120.963 120.570 -0.243 0.000 2.179 201 I HA -0.310 3.861 4.170 0.001 0.000 0.242 201 I C 2.091 178.178 176.117 -0.051 0.000 1.088 201 I CA 1.401 62.631 61.300 -0.117 0.000 1.357 201 I CB -0.465 37.484 38.000 -0.084 0.000 1.051 201 I HN 0.233 nan 8.210 nan 0.000 0.409 202 D N 0.515 120.879 120.400 -0.061 0.000 2.117 202 D HA -0.158 4.483 4.640 0.001 0.000 0.197 202 D C 2.184 178.477 176.300 -0.012 0.000 0.987 202 D CA 1.062 55.047 54.000 -0.025 0.000 0.829 202 D CB -0.177 40.605 40.800 -0.029 0.000 0.961 202 D HN 0.287 nan 8.370 nan 0.000 0.460 203 E N 0.429 120.613 120.200 -0.027 0.000 2.072 203 E HA -0.073 4.278 4.350 0.001 0.000 0.191 203 E C 2.461 179.075 176.600 0.024 0.000 0.985 203 E CA 0.218 56.616 56.400 -0.003 0.000 0.801 203 E CB -0.328 29.366 29.700 -0.011 0.000 0.750 203 E HN 0.124 nan 8.360 nan 0.000 0.452 204 V N 1.832 121.759 119.914 0.021 0.000 2.332 204 V HA -0.251 3.870 4.120 0.001 0.000 0.248 204 V C 2.208 178.379 176.094 0.129 0.000 1.055 204 V CA 1.700 64.041 62.300 0.069 0.000 1.038 204 V CB -0.374 31.479 31.823 0.050 0.000 0.651 204 V HN 0.228 nan 8.190 nan 0.000 0.450 205 K N -0.581 119.877 120.400 0.096 0.000 2.362 205 K HA -0.145 4.176 4.320 0.001 0.000 0.200 205 K C 2.123 178.762 176.600 0.065 0.000 1.046 205 K CA 0.692 57.033 56.287 0.091 0.000 0.952 205 K CB -0.096 32.435 32.500 0.052 0.000 0.753 205 K HN 0.445 nan 8.250 nan 0.000 0.466 206 Q N -0.068 119.767 119.800 0.058 0.000 2.311 206 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 206 Q C 1.942 177.978 176.000 0.061 0.000 0.954 206 Q CA 1.113 56.943 55.803 0.044 0.000 0.885 206 Q CB 0.444 29.202 28.738 0.033 0.000 0.963 206 Q HN 0.340 nan 8.270 nan 0.000 0.471 207 V N -5.372 114.602 119.914 0.101 0.000 3.556 207 V HA 0.314 4.434 4.120 0.001 0.000 0.287 207 V C 0.143 176.377 176.094 0.233 0.000 1.422 207 V CA -0.424 61.952 62.300 0.128 0.000 1.038 207 V CB 0.510 32.399 31.823 0.110 0.000 0.850 207 V HN 0.275 nan 8.190 nan 0.000 0.437 208 W N 1.491 122.787 121.300 -0.008 0.000 2.756 208 W HA 0.483 5.144 4.660 0.001 0.000 0.333 208 W C -1.285 175.230 176.519 -0.008 0.000 1.025 208 W CA -0.387 56.952 57.345 -0.011 0.000 1.246 208 W CB 2.442 31.891 29.460 -0.019 0.000 1.358 208 W HN 0.130 nan 8.180 nan 0.000 0.444 209 D N 3.018 123.086 120.400 -0.553 0.000 2.369 209 D HA 0.150 4.791 4.640 0.001 0.000 0.211 209 D C 1.321 177.157 176.300 -0.774 0.000 1.077 209 D CA 0.277 53.974 54.000 -0.504 0.000 0.842 209 D CB 0.734 41.357 40.800 -0.295 0.000 0.947 209 D HN 0.393 nan 8.370 nan 0.000 0.509 210 G N 1.078 108.875 108.800 -1.671 0.000 2.535 210 G HA2 0.338 4.299 3.960 0.001 0.000 0.282 210 G HA3 0.338 4.299 3.960 0.001 0.000 0.282 210 G C -2.454 172.189 174.900 -0.428 0.000 1.350 210 G CA -1.068 43.301 45.100 -1.218 0.000 1.039 210 G HN -0.097 nan 8.290 nan 0.000 0.509 211 P HA 0.159 nan 4.420 nan 0.000 0.262 211 P C -0.700 176.819 177.300 0.365 0.000 1.182 211 P CA 0.143 63.351 63.100 0.180 0.000 0.761 211 P CB 0.689 32.457 31.700 0.114 0.000 0.795 212 L N 5.647 127.081 121.223 0.351 0.000 2.372 212 L HA 0.556 4.897 4.340 0.001 0.000 0.274 212 L C -1.447 175.714 176.870 0.484 0.000 0.988 212 L CA -0.376 54.677 54.840 0.355 0.000 0.833 212 L CB 0.297 42.539 42.059 0.305 0.000 1.236 212 L HN 0.084 nan 8.230 nan 0.000 0.410 213 F N 4.158 124.166 119.950 0.096 0.000 2.483 213 F HA 0.743 5.270 4.527 0.001 0.000 0.329 213 F C -0.001 175.810 175.800 0.019 0.000 1.064 213 F CA -1.288 56.751 58.000 0.065 0.000 0.986 213 F CB 2.142 41.194 39.000 0.087 0.000 1.218 213 F HN 0.081 nan 8.300 nan 0.000 0.484 214 V N 2.426 122.442 119.914 0.171 0.000 2.569 214 V HA 0.419 4.540 4.120 0.001 0.000 0.301 214 V C -0.382 175.706 176.094 -0.010 0.000 1.044 214 V CA -1.014 61.323 62.300 0.061 0.000 0.874 214 V CB 2.044 33.890 31.823 0.038 0.000 1.002 214 V HN 0.688 nan 8.190 nan 0.000 0.424 215 R N 4.045 124.521 120.500 -0.041 0.000 2.312 215 R HA 0.789 5.130 4.340 0.001 0.000 0.311 215 R C -0.739 175.488 176.300 -0.121 0.000 1.004 215 R CA -0.284 55.733 56.100 -0.140 0.000 0.902 215 R CB 1.632 31.794 30.300 -0.230 0.000 1.073 215 R HN 0.677 nan 8.270 nan 0.000 0.457 216 V N 0.240 120.045 119.914 -0.183 0.000 3.074 216 V HA 0.588 4.708 4.120 0.001 0.000 0.314 216 V C -0.602 175.280 176.094 -0.353 0.000 1.117 216 V CA -0.877 61.289 62.300 -0.223 0.000 1.014 216 V CB 2.230 33.952 31.823 -0.168 0.000 1.057 216 V HN 0.696 nan 8.190 nan 0.000 0.438 217 S N 1.581 116.988 115.700 -0.488 0.000 2.474 217 S HA 0.601 5.072 4.470 0.001 0.000 0.320 217 S C 1.104 175.192 174.600 -0.853 0.000 1.067 217 S CA 0.133 58.062 58.200 -0.453 0.000 1.127 217 S CB 0.834 63.853 63.200 -0.302 0.000 0.971 217 S HN 1.373 nan 8.310 nan 0.000 0.472 218 A N 2.774 125.015 122.820 -0.965 0.000 2.225 218 A HA 0.185 4.506 4.320 0.001 0.000 0.215 218 A C 1.062 177.969 177.584 -1.129 0.000 1.164 218 A CA 0.657 51.898 52.037 -1.328 0.000 0.710 218 A CB -0.023 18.220 19.000 -1.261 0.000 0.780 218 A HN 0.601 nan 8.150 nan 0.000 0.473 219 S N -2.180 113.000 115.700 -0.867 0.000 2.543 219 S HA 0.406 4.877 4.470 0.001 0.000 0.274 219 S C -1.116 173.272 174.600 -0.353 0.000 1.149 219 S CA -0.582 57.255 58.200 -0.604 0.000 0.866 219 S CB 1.027 63.661 63.200 -0.944 0.000 1.111 219 S HN 0.145 nan 8.310 nan 0.000 0.457 220 D N 1.397 121.736 120.400 -0.102 0.000 2.379 220 D HA 0.181 4.822 4.640 0.001 0.000 0.208 220 D C -0.210 176.219 176.300 0.216 0.000 1.065 220 D CA 0.338 54.415 54.000 0.129 0.000 0.848 220 D CB -0.195 40.709 40.800 0.173 0.000 0.949 220 D HN 0.661 nan 8.370 nan 0.000 0.509 221 Y N 0.235 120.606 120.300 0.119 0.000 3.396 221 Y HA -0.281 4.269 4.550 0.001 0.000 0.214 221 Y C -0.055 175.904 175.900 0.099 0.000 1.203 221 Y CA 0.537 58.710 58.100 0.123 0.000 1.401 221 Y CB -2.333 36.210 38.460 0.139 0.000 1.409 221 Y HN -0.156 nan 8.280 nan 0.000 0.594 222 T N -0.600 114.065 114.554 0.184 0.000 2.912 222 T HA 0.142 4.493 4.350 0.001 0.000 0.299 222 T C -0.661 174.097 174.700 0.097 0.000 1.052 222 T CA -1.046 61.135 62.100 0.136 0.000 0.996 222 T CB 2.103 71.043 68.868 0.120 0.000 1.070 222 T HN 0.251 nan 8.240 nan 0.000 0.465 223 D N 2.100 122.548 120.400 0.081 0.000 2.493 223 D HA -0.004 4.636 4.640 0.001 0.000 0.240 223 D C 0.341 176.676 176.300 0.057 0.000 1.142 223 D CA 0.695 54.732 54.000 0.062 0.000 0.872 223 D CB 0.424 41.255 40.800 0.052 0.000 1.173 223 D HN 0.687 nan 8.370 nan 0.000 0.467 224 K N 0.818 121.247 120.400 0.049 0.000 3.547 224 K HA -0.148 4.173 4.320 0.001 0.000 0.309 224 K C 0.710 177.348 176.600 0.063 0.000 1.324 224 K CA 0.893 57.208 56.287 0.047 0.000 0.988 224 K CB -1.554 30.973 32.500 0.045 0.000 1.261 224 K HN 0.608 nan 8.250 nan 0.000 0.444 225 G N 0.472 109.315 108.800 0.071 0.000 2.568 225 G HA2 0.627 4.587 3.960 0.001 0.000 0.293 225 G HA3 0.627 4.587 3.960 0.001 0.000 0.293 225 G C -0.159 174.791 174.900 0.082 0.000 1.347 225 G CA -0.899 44.255 45.100 0.091 0.000 1.039 225 G HN 0.039 nan 8.290 nan 0.000 0.523 226 L N 0.585 121.879 121.223 0.118 0.000 2.395 226 L HA 0.402 4.742 4.340 0.001 0.000 0.269 226 L C -0.104 176.796 176.870 0.051 0.000 1.133 226 L CA -0.608 54.288 54.840 0.093 0.000 0.812 226 L CB 1.241 43.420 42.059 0.201 0.000 1.125 226 L HN 0.752 nan 8.230 nan 0.000 0.452 227 D N 0.690 121.092 120.400 0.003 0.000 2.714 227 D HA 0.196 4.837 4.640 0.001 0.000 0.278 227 D C 0.556 176.848 176.300 -0.014 0.000 1.102 227 D CA -0.782 53.199 54.000 -0.032 0.000 1.108 227 D CB 0.856 41.642 40.800 -0.023 0.000 1.444 227 D HN 0.270 nan 8.370 nan 0.000 0.568 228 I N 0.507 121.054 120.570 -0.038 0.000 2.335 228 I HA -0.123 4.048 4.170 0.001 0.000 0.251 228 I C 1.993 178.086 176.117 -0.040 0.000 1.129 228 I CA 1.947 63.240 61.300 -0.012 0.000 1.402 228 I CB -0.798 37.276 38.000 0.123 0.000 1.069 228 I HN 0.560 nan 8.210 nan 0.000 0.424 229 A N -0.233 122.542 122.820 -0.075 0.000 1.902 229 A HA -0.215 4.106 4.320 0.001 0.000 0.217 229 A C 2.071 179.490 177.584 -0.275 0.000 1.181 229 A CA 2.000 53.953 52.037 -0.141 0.000 0.623 229 A CB -0.839 18.090 19.000 -0.119 0.000 0.818 229 A HN 0.506 nan 8.150 nan 0.000 0.443 230 D N -0.909 119.292 120.400 -0.333 0.000 2.117 230 D HA -0.143 4.498 4.640 0.001 0.000 0.197 230 D C 1.611 177.337 176.300 -0.957 0.000 0.987 230 D CA 1.288 54.888 54.000 -0.666 0.000 0.829 230 D CB -0.449 40.002 40.800 -0.581 0.000 0.961 230 D HN 0.582 nan 8.370 nan 0.000 0.460 231 H N 0.291 119.125 119.070 -0.393 0.000 2.495 231 H HA 0.056 4.613 4.556 0.001 0.000 0.287 231 H C 2.369 177.583 175.328 -0.191 0.000 1.033 231 H CA 0.319 56.255 56.048 -0.185 0.000 1.307 231 H CB 0.324 30.025 29.762 -0.101 0.000 1.401 231 H HN 0.217 nan 8.280 nan 0.000 0.555 232 I N 0.048 120.520 120.570 -0.164 0.000 2.353 232 I HA -0.129 4.042 4.170 0.001 0.000 0.248 232 I C 2.746 178.687 176.117 -0.293 0.000 1.119 232 I CA 0.963 62.167 61.300 -0.160 0.000 1.417 232 I CB -0.282 37.632 38.000 -0.143 0.000 1.078 232 I HN 0.195 nan 8.210 nan 0.000 0.421 233 G N 0.899 109.400 108.800 -0.498 0.000 2.421 233 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 233 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 233 G C 1.409 175.796 174.900 -0.854 0.000 1.171 233 G CA 0.490 45.132 45.100 -0.763 0.000 0.775 233 G HN 0.184 nan 8.290 nan 0.000 0.543 234 F N 1.877 121.502 119.950 -0.542 0.000 2.171 234 F HA 0.101 4.629 4.527 0.001 0.000 0.300 234 F C 3.009 178.719 175.800 -0.149 0.000 1.090 234 F CA 0.233 58.027 58.000 -0.344 0.000 1.293 234 F CB -0.955 38.021 39.000 -0.040 0.000 1.013 234 F HN 0.254 nan 8.300 nan 0.000 0.486 235 A N 0.058 122.918 122.820 0.066 0.000 1.933 235 A HA -0.213 4.108 4.320 0.001 0.000 0.218 235 A C 2.281 179.875 177.584 0.018 0.000 1.175 235 A CA 1.663 53.738 52.037 0.062 0.000 0.628 235 A CB -0.653 18.359 19.000 0.021 0.000 0.814 235 A HN 0.342 nan 8.150 nan 0.000 0.444 236 K N -1.496 118.844 120.400 -0.100 0.000 2.097 236 K HA -0.110 4.210 4.320 0.001 0.000 0.205 236 K C 0.520 177.157 176.600 0.061 0.000 1.050 236 K CA 0.684 56.924 56.287 -0.078 0.000 0.938 236 K CB -0.152 32.227 32.500 -0.202 0.000 0.718 236 K HN 0.578 nan 8.250 nan 0.000 0.442 240 E N 1.277 121.549 120.200 0.120 0.000 2.153 240 E HA -0.157 4.194 4.350 0.001 0.000 0.194 240 E C 1.363 178.019 176.600 0.093 0.000 0.988 240 E CA 1.104 57.567 56.400 0.104 0.000 0.811 240 E CB 0.091 29.868 29.700 0.128 0.000 0.746 240 E HN 0.359 nan 8.360 nan 0.000 0.466 241 Q N -0.598 119.273 119.800 0.118 0.000 2.472 241 Q HA 0.023 4.364 4.340 0.001 0.000 0.208 241 Q C 0.839 176.886 176.000 0.078 0.000 0.958 241 Q CA 0.523 56.384 55.803 0.097 0.000 0.932 241 Q CB 0.692 29.506 28.738 0.125 0.000 1.007 241 Q HN 0.431 nan 8.270 nan 0.000 0.508 242 G N 0.420 109.268 108.800 0.081 0.000 2.134 242 G HA2 -0.213 3.747 3.960 0.001 0.000 0.209 242 G HA3 -0.213 3.747 3.960 0.001 0.000 0.209 242 G C 0.064 175.017 174.900 0.089 0.000 0.993 242 G CA -0.160 44.981 45.100 0.070 0.000 0.669 242 G HN 0.185 nan 8.290 nan 0.000 0.519 243 V N 1.330 121.307 119.914 0.105 0.000 2.637 243 V HA 0.195 4.315 4.120 0.001 0.000 0.296 243 V C 1.297 177.461 176.094 0.118 0.000 1.046 243 V CA 0.637 63.012 62.300 0.125 0.000 1.066 243 V CB 1.304 33.200 31.823 0.122 0.000 0.968 243 V HN 0.341 nan 8.190 nan 0.000 0.483 244 D N 3.137 123.635 120.400 0.165 0.000 2.240 244 D HA 0.152 4.793 4.640 0.001 0.000 0.206 244 D C 0.259 176.595 176.300 0.059 0.000 0.963 244 D CA 0.868 54.957 54.000 0.148 0.000 0.863 244 D CB 0.952 41.899 40.800 0.246 0.000 0.973 244 D HN 0.367 nan 8.370 nan 0.000 0.501 245 L N 0.258 121.476 121.223 -0.010 0.000 2.545 245 L HA 0.371 4.712 4.340 0.001 0.000 0.258 245 L C -1.881 174.854 176.870 -0.225 0.000 0.942 245 L CA -0.566 54.131 54.840 -0.237 0.000 0.855 245 L CB 2.600 44.266 42.059 -0.656 0.000 1.374 245 L HN -0.284 nan 8.230 nan 0.000 0.411 246 I N 3.333 123.790 120.570 -0.188 0.000 2.330 246 I HA 0.257 4.428 4.170 0.001 0.000 0.289 246 I C -0.814 175.151 176.117 -0.253 0.000 1.001 246 I CA -0.432 60.776 61.300 -0.153 0.000 1.193 246 I CB 1.506 39.462 38.000 -0.073 0.000 1.345 246 I HN 0.541 nan 8.210 nan 0.000 0.461 247 D N 6.750 126.967 120.400 -0.306 0.000 2.352 247 D HA 0.126 4.767 4.640 0.001 0.000 0.245 247 D C -0.654 175.419 176.300 -0.378 0.000 1.224 247 D CA -0.231 53.463 54.000 -0.509 0.000 0.879 247 D CB 0.632 41.135 40.800 -0.494 0.000 1.057 247 D HN 0.399 nan 8.370 nan 0.000 0.491 248 C N 4.165 123.260 119.300 -0.341 0.000 2.158 248 C HA 0.436 4.897 4.460 0.001 0.000 0.350 248 C C 1.023 175.911 174.990 -0.171 0.000 1.064 248 C CA -0.611 58.275 59.018 -0.219 0.000 1.507 248 C CB -1.219 26.453 27.740 -0.113 0.000 1.934 248 C HN 0.565 nan 8.230 nan 0.000 0.479 249 S N 2.021 117.616 115.700 -0.174 0.000 2.618 249 S HA 0.882 5.353 4.470 0.001 0.000 0.284 249 S C 0.035 174.597 174.600 -0.064 0.000 1.102 249 S CA 0.053 58.224 58.200 -0.049 0.000 0.984 249 S CB 1.312 64.558 63.200 0.077 0.000 1.280 249 S HN 1.025 nan 8.310 nan 0.000 0.525 250 S N -1.245 114.510 115.700 0.093 0.000 2.615 250 S HA 0.642 5.112 4.470 0.001 0.000 0.268 250 S C 0.106 174.895 174.600 0.315 0.000 1.146 250 S CA -0.049 58.194 58.200 0.071 0.000 0.818 250 S CB 0.287 63.583 63.200 0.160 0.000 1.111 250 S HN 2.247 nan 8.310 nan 0.000 0.465 251 G N 0.943 109.954 108.800 0.352 0.000 2.749 251 G HA2 0.293 4.253 3.960 0.001 0.000 0.242 251 G HA3 0.293 4.253 3.960 0.001 0.000 0.242 251 G C 0.718 175.821 174.900 0.339 0.000 1.364 251 G CA 1.479 46.840 45.100 0.436 0.000 0.888 251 G HN 2.633 nan 8.290 nan 0.000 0.566 252 A N -3.438 119.530 122.820 0.246 0.000 3.384 252 A HA -0.074 4.247 4.320 0.001 0.000 0.260 252 A C 1.849 179.491 177.584 0.097 0.000 1.168 252 A CA 1.863 53.982 52.037 0.137 0.000 1.253 252 A CB -1.740 17.274 19.000 0.023 0.000 1.122 252 A HN 2.428 nan 8.150 nan 0.000 0.934 253 L N -0.224 121.050 121.223 0.086 0.000 2.072 253 L HA 0.326 4.666 4.340 0.001 0.000 0.205 253 L C 1.008 177.956 176.870 0.130 0.000 1.079 253 L CA 2.685 57.460 54.840 -0.109 0.000 0.752 253 L CB 0.206 42.069 42.059 -0.327 0.000 0.906 253 L HN 1.301 nan 8.230 nan 0.000 0.436 254 V N -5.210 114.764 119.914 0.100 0.000 3.188 254 V HA 0.433 4.553 4.120 0.001 0.000 0.305 254 V C -0.529 175.502 176.094 -0.105 0.000 1.232 254 V CA -1.163 61.071 62.300 -0.110 0.000 1.043 254 V CB 1.000 32.762 31.823 -0.101 0.000 1.068 254 V HN 0.064 nan 8.190 nan 0.000 0.439 255 H N 1.366 120.349 119.070 -0.145 0.000 2.928 255 H HA 0.725 5.282 4.556 0.001 0.000 0.338 255 H C 0.349 175.678 175.328 0.002 0.000 1.047 255 H CA 1.085 57.103 56.048 -0.049 0.000 1.435 255 H CB 1.344 31.035 29.762 -0.118 0.000 1.428 255 H HN 1.217 nan 8.280 nan 0.000 0.590 256 A N 2.692 125.606 122.820 0.158 0.000 2.610 256 A HA 0.224 4.545 4.320 0.001 0.000 0.291 256 A C -0.966 176.644 177.584 0.043 0.000 1.086 256 A CA -0.864 51.239 52.037 0.109 0.000 0.677 256 A CB 1.658 20.758 19.000 0.167 0.000 1.278 256 A HN 0.573 nan 8.150 nan 0.000 0.414 257 D N 1.100 121.513 120.400 0.022 0.000 2.336 257 D HA 0.497 5.138 4.640 0.001 0.000 0.249 257 D C -0.709 175.516 176.300 -0.125 0.000 1.213 257 D CA 0.406 54.390 54.000 -0.027 0.000 0.870 257 D CB 0.092 40.895 40.800 0.005 0.000 1.076 257 D HN 0.367 nan 8.370 nan 0.000 0.483 258 I N 3.583 124.033 120.570 -0.200 0.000 2.418 258 I HA 0.202 4.373 4.170 0.001 0.000 0.287 258 I C 0.468 176.457 176.117 -0.214 0.000 1.008 258 I CA -0.814 60.261 61.300 -0.376 0.000 1.104 258 I CB 1.619 39.328 38.000 -0.486 0.000 1.264 258 I HN 0.298 nan 8.210 nan 0.000 0.438 259 N N 6.252 124.883 118.700 -0.114 0.000 2.402 259 N HA 0.215 4.956 4.740 0.001 0.000 0.259 259 N C -0.976 174.471 175.510 -0.105 0.000 1.167 259 N CA -0.314 52.740 53.050 0.006 0.000 0.949 259 N CB 0.735 39.327 38.487 0.176 0.000 1.212 259 N HN 0.289 nan 8.380 nan 0.000 0.493 260 V N 5.357 125.104 119.914 -0.278 0.000 2.439 260 V HA 0.542 4.663 4.120 0.001 0.000 0.282 260 V C -0.222 175.698 176.094 -0.290 0.000 1.039 260 V CA -0.284 61.584 62.300 -0.720 0.000 0.913 260 V CB 0.226 31.635 31.823 -0.690 0.000 0.983 260 V HN 0.591 nan 8.190 nan 0.000 0.460 261 F N 3.313 123.081 119.950 -0.303 0.000 2.773 261 F HA 0.715 5.242 4.527 0.001 0.000 0.314 261 F C -3.265 172.587 175.800 0.086 0.000 1.160 261 F CA -3.134 54.830 58.000 -0.061 0.000 0.920 261 F CB 0.869 39.861 39.000 -0.013 0.000 1.323 261 F HN 0.217 nan 8.300 nan 0.000 0.457 262 P HA 0.268 nan 4.420 nan 0.000 0.260 262 P C 0.528 178.002 177.300 0.290 0.000 1.185 262 P CA 1.779 65.034 63.100 0.258 0.000 0.763 262 P CB 0.420 32.249 31.700 0.215 0.000 0.776 263 G N 3.347 112.235 108.800 0.147 0.000 2.198 263 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 263 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 263 G C 0.618 175.469 174.900 -0.081 0.000 1.025 263 G CA 0.468 45.604 45.100 0.061 0.000 0.769 263 G HN 0.694 nan 8.290 nan 0.000 0.507 264 Y N -1.857 118.080 120.300 -0.606 0.000 2.574 264 Y HA 0.206 4.757 4.550 0.001 0.000 0.294 264 Y C 2.081 177.695 175.900 -0.477 0.000 1.142 264 Y CA 1.465 58.909 58.100 -1.094 0.000 1.314 264 Y CB 0.135 37.667 38.460 -1.546 0.000 0.991 264 Y HN 0.415 nan 8.280 nan 0.000 0.555 265 Q N -0.097 119.267 119.800 -0.728 0.000 2.247 265 Q HA 0.135 4.476 4.340 0.001 0.000 0.211 265 Q C 1.776 177.573 176.000 -0.337 0.000 0.861 265 Q CA 0.025 55.505 55.803 -0.538 0.000 0.949 265 Q CB 0.774 29.249 28.738 -0.439 0.000 1.115 265 Q HN 0.428 nan 8.270 nan 0.000 0.507 266 V N 0.889 120.647 119.914 -0.259 0.000 2.407 266 V HA -0.290 3.831 4.120 0.001 0.000 0.248 266 V C 2.387 178.393 176.094 -0.147 0.000 1.055 266 V CA 2.279 64.496 62.300 -0.138 0.000 1.049 266 V CB -0.627 31.161 31.823 -0.057 0.000 0.662 266 V HN 0.501 nan 8.190 nan 0.000 0.455 267 S N 0.084 115.633 115.700 -0.251 0.000 2.400 267 S HA -0.231 4.240 4.470 0.001 0.000 0.232 267 S C 1.927 176.442 174.600 -0.141 0.000 1.025 267 S CA 1.702 59.771 58.200 -0.217 0.000 0.993 267 S CB -0.921 62.110 63.200 -0.282 0.000 0.808 267 S HN 0.588 nan 8.310 nan 0.000 0.478 268 F N 2.239 122.152 119.950 -0.060 0.000 2.146 268 F HA 0.065 4.592 4.527 0.001 0.000 0.298 268 F C 3.044 178.790 175.800 -0.089 0.000 1.096 268 F CA 0.515 58.462 58.000 -0.088 0.000 1.275 268 F CB -0.598 38.321 39.000 -0.135 0.000 1.008 268 F HN 0.332 nan 8.300 nan 0.000 0.480 269 A N -0.170 122.697 122.820 0.078 0.000 1.933 269 A HA -0.223 4.098 4.320 0.001 0.000 0.218 269 A C 2.087 179.670 177.584 -0.002 0.000 1.175 269 A CA 1.816 53.855 52.037 0.003 0.000 0.628 269 A CB -0.757 18.221 19.000 -0.036 0.000 0.814 269 A HN 0.442 nan 8.150 nan 0.000 0.444 270 E N -0.131 120.067 120.200 -0.003 0.000 2.072 270 E HA -0.171 4.180 4.350 0.001 0.000 0.191 270 E C 1.933 178.535 176.600 0.003 0.000 0.985 270 E CA 1.206 57.604 56.400 -0.005 0.000 0.801 270 E CB -0.055 29.639 29.700 -0.010 0.000 0.750 270 E HN 0.623 nan 8.360 nan 0.000 0.452 271 K N 0.200 120.610 120.400 0.018 0.000 2.057 271 K HA -0.071 4.250 4.320 0.001 0.000 0.206 271 K C 2.183 178.788 176.600 0.008 0.000 1.050 271 K CA 1.082 57.381 56.287 0.019 0.000 0.935 271 K CB -0.034 32.493 32.500 0.045 0.000 0.715 271 K HN 0.195 nan 8.250 nan 0.000 0.439 272 I N 0.701 121.280 120.570 0.015 0.000 2.315 272 I HA -0.252 3.919 4.170 0.001 0.000 0.248 272 I C 2.680 178.789 176.117 -0.013 0.000 1.117 272 I CA 0.965 62.263 61.300 -0.003 0.000 1.404 272 I CB -0.165 37.834 38.000 -0.002 0.000 1.071 272 I HN 0.155 nan 8.210 nan 0.000 0.419 273 R N 0.888 121.380 120.500 -0.012 0.000 2.073 273 R HA -0.250 4.091 4.340 0.001 0.000 0.234 273 R C 2.271 178.564 176.300 -0.012 0.000 1.134 273 R CA 1.986 58.077 56.100 -0.014 0.000 0.952 273 R CB -0.079 30.212 30.300 -0.014 0.000 0.850 273 R HN 0.196 nan 8.270 nan 0.000 0.433 274 E N 0.413 120.607 120.200 -0.010 0.000 2.028 274 E HA -0.167 4.184 4.350 0.001 0.000 0.190 274 E C 1.889 178.479 176.600 -0.016 0.000 0.984 274 E CA 1.689 58.083 56.400 -0.010 0.000 0.800 274 E CB 0.022 29.717 29.700 -0.008 0.000 0.758 274 E HN 0.418 nan 8.360 nan 0.000 0.448 275 Q N -0.907 118.880 119.800 -0.022 0.000 2.245 275 Q HA 0.123 4.464 4.340 0.001 0.000 0.201 275 Q C 1.508 177.483 176.000 -0.042 0.000 0.955 275 Q CA 1.090 56.873 55.803 -0.034 0.000 0.870 275 Q CB 0.206 28.918 28.738 -0.043 0.000 0.945 275 Q HN 0.334 nan 8.270 nan 0.000 0.461 276 A N 0.498 123.296 122.820 -0.037 0.000 2.390 276 A HA 0.092 4.413 4.320 0.001 0.000 0.232 276 A C -0.014 177.560 177.584 -0.018 0.000 1.233 276 A CA 0.219 52.234 52.037 -0.037 0.000 0.907 276 A CB 0.109 19.086 19.000 -0.038 0.000 0.967 276 A HN 0.366 nan 8.150 nan 0.000 0.512 280 T N -0.774 113.730 114.554 -0.084 0.000 2.896 280 T HA 0.837 5.188 4.350 0.001 0.000 0.297 280 T C 0.076 174.709 174.700 -0.110 0.000 1.108 280 T CA -0.176 61.853 62.100 -0.118 0.000 1.004 280 T CB 1.856 70.674 68.868 -0.083 0.000 1.159 280 T HN 1.997 nan 8.240 nan 0.000 0.499 281 G N 0.104 108.788 108.800 -0.194 0.000 2.417 281 G HA2 0.660 4.620 3.960 0.001 0.000 0.320 281 G HA3 0.660 4.620 3.960 0.001 0.000 0.320 281 G C -0.379 174.385 174.900 -0.226 0.000 1.204 281 G CA -0.808 44.194 45.100 -0.163 0.000 0.923 281 G HN 1.095 nan 8.290 nan 0.000 0.466 282 A N 1.506 124.300 122.820 -0.043 0.000 2.301 282 A HA 0.817 5.138 4.320 0.001 0.000 0.312 282 A C -0.496 177.075 177.584 -0.021 0.000 1.182 282 A CA -0.725 51.279 52.037 -0.054 0.000 0.826 282 A CB 1.714 20.710 19.000 -0.006 0.000 1.134 282 A HN 1.567 nan 8.150 nan 0.000 0.501 283 V N 1.356 121.222 119.914 -0.081 0.000 3.120 283 V HA 0.846 4.967 4.120 0.001 0.000 0.303 283 V C 0.056 176.095 176.094 -0.092 0.000 1.238 283 V CA 0.974 63.259 62.300 -0.025 0.000 1.008 283 V CB 1.935 33.738 31.823 -0.033 0.000 1.064 283 V HN 2.604 nan 8.190 nan 0.000 0.434 287 T N -0.930 113.654 114.554 0.050 0.000 3.043 287 T HA 0.262 4.613 4.350 0.001 0.000 0.272 287 T C -0.123 174.722 174.700 0.242 0.000 0.990 287 T CA -0.095 62.035 62.100 0.051 0.000 0.897 287 T CB 0.123 69.031 68.868 0.067 0.000 1.111 287 T HN 0.671 nan 8.240 nan 0.000 0.529 288 D N -0.556 120.027 120.400 0.306 0.000 2.602 288 D HA 0.321 4.962 4.640 0.001 0.000 0.236 288 D C 0.974 177.467 176.300 0.322 0.000 1.209 288 D CA -0.609 53.614 54.000 0.371 0.000 0.831 288 D CB 1.334 42.250 40.800 0.194 0.000 1.478 288 D HN -0.003 nan 8.370 nan 0.000 0.438 289 G N 0.565 109.462 108.800 0.162 0.000 2.432 289 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 289 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 289 G C 0.861 175.808 174.900 0.078 0.000 1.135 289 G CA 0.611 45.752 45.100 0.068 0.000 0.767 289 G HN 0.443 nan 8.290 nan 0.000 0.550 293 E N 1.058 121.276 120.200 0.029 0.000 2.077 293 E HA -0.179 4.171 4.350 0.001 0.000 0.193 293 E C 1.791 178.406 176.600 0.024 0.000 0.989 293 E CA 1.758 58.167 56.400 0.015 0.000 0.800 293 E CB -0.076 29.639 29.700 0.025 0.000 0.746 293 E HN 0.510 nan 8.360 nan 0.000 0.452 294 E N 0.557 120.778 120.200 0.034 0.000 2.051 294 E HA -0.185 4.166 4.350 0.001 0.000 0.192 294 E C 2.171 178.788 176.600 0.028 0.000 0.991 294 E CA 1.350 57.769 56.400 0.032 0.000 0.799 294 E CB -0.281 29.442 29.700 0.039 0.000 0.748 294 E HN 0.439 nan 8.360 nan 0.000 0.449 295 I N 0.824 121.414 120.570 0.032 0.000 2.208 295 I HA -0.316 3.855 4.170 0.001 0.000 0.245 295 I C 2.613 178.742 176.117 0.020 0.000 1.097 295 I CA 0.926 62.242 61.300 0.027 0.000 1.363 295 I CB -0.272 37.747 38.000 0.033 0.000 1.051 295 I HN 0.117 nan 8.210 nan 0.000 0.413 296 L N -0.306 120.927 121.223 0.018 0.000 2.044 296 L HA -0.183 4.158 4.340 0.001 0.000 0.205 296 L C 2.711 179.589 176.870 0.013 0.000 1.075 296 L CA 1.099 55.947 54.840 0.013 0.000 0.747 296 L CB -0.704 41.357 42.059 0.004 0.000 0.903 296 L HN 0.269 nan 8.230 nan 0.000 0.435 297 Q N -0.024 119.784 119.800 0.015 0.000 2.170 297 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 297 Q C 1.391 177.400 176.000 0.015 0.000 0.976 297 Q CA 0.997 56.810 55.803 0.016 0.000 0.858 297 Q CB -0.303 28.446 28.738 0.019 0.000 0.907 297 Q HN 0.481 nan 8.270 nan 0.000 0.433 298 N N -0.164 118.544 118.700 0.015 0.000 2.370 298 N HA 0.042 4.783 4.740 0.001 0.000 0.198 298 N C 0.371 175.887 175.510 0.009 0.000 1.156 298 N CA 0.703 53.760 53.050 0.012 0.000 0.839 298 N CB 0.560 39.056 38.487 0.014 0.000 0.989 298 N HN 0.337 nan 8.380 nan 0.000 0.468 299 G N 1.431 110.237 108.800 0.009 0.000 2.273 299 G HA2 -0.342 3.619 3.960 0.001 0.000 0.280 299 G HA3 -0.342 3.619 3.960 0.001 0.000 0.280 299 G C 0.983 175.885 174.900 0.004 0.000 1.047 299 G CA 0.249 45.353 45.100 0.007 0.000 0.869 299 G HN 0.427 nan 8.290 nan 0.000 0.502 300 R N -0.432 120.071 120.500 0.005 0.000 2.254 300 R HA 0.541 4.882 4.340 0.001 0.000 0.195 300 R C 1.108 177.406 176.300 -0.004 0.000 0.957 300 R CA 1.124 57.224 56.100 -0.000 0.000 1.024 300 R CB 0.393 30.694 30.300 0.001 0.000 0.952 300 R HN 1.001 nan 8.270 nan 0.000 0.484 301 A N 0.105 122.926 122.820 0.001 0.000 2.566 301 A HA 0.324 4.645 4.320 0.001 0.000 0.290 301 A C -1.300 176.289 177.584 0.009 0.000 1.071 301 A CA -0.764 51.273 52.037 -0.001 0.000 0.658 301 A CB 1.101 20.103 19.000 0.004 0.000 1.285 301 A HN 0.009 nan 8.150 nan 0.000 0.427 302 D N -0.601 119.805 120.400 0.010 0.000 2.422 302 D HA 0.354 4.995 4.640 0.001 0.000 0.218 302 D C -0.037 176.288 176.300 0.041 0.000 1.047 302 D CA 0.622 54.633 54.000 0.018 0.000 0.885 302 D CB 0.384 41.188 40.800 0.006 0.000 1.035 302 D HN 0.347 nan 8.370 nan 0.000 0.502 303 L N 1.073 122.343 121.223 0.078 0.000 2.388 303 L HA 0.432 4.773 4.340 0.001 0.000 0.264 303 L C -1.125 175.865 176.870 0.201 0.000 0.998 303 L CA -0.983 53.934 54.840 0.130 0.000 0.817 303 L CB 2.693 44.869 42.059 0.195 0.000 1.338 303 L HN -0.136 nan 8.230 nan 0.000 0.414 304 I N 2.389 123.048 120.570 0.149 0.000 2.330 304 I HA 0.273 4.444 4.170 0.001 0.000 0.286 304 I C -0.449 175.782 176.117 0.189 0.000 1.025 304 I CA -0.268 61.135 61.300 0.172 0.000 1.197 304 I CB 0.746 38.804 38.000 0.096 0.000 1.358 304 I HN 0.274 nan 8.210 nan 0.000 0.467 305 F N 6.335 126.289 119.950 0.007 0.000 2.438 305 F HA 0.372 4.899 4.527 0.001 0.000 0.356 305 F C 0.582 176.371 175.800 -0.018 0.000 1.099 305 F CA -0.332 57.676 58.000 0.015 0.000 1.185 305 F CB 0.751 39.763 39.000 0.020 0.000 1.115 305 F HN 0.164 nan 8.300 nan 0.000 0.526 306 I N 3.308 123.913 120.570 0.058 0.000 2.406 306 I HA 0.341 4.512 4.170 0.001 0.000 0.290 306 I C 0.714 176.828 176.117 -0.004 0.000 0.999 306 I CA -0.174 61.084 61.300 -0.070 0.000 1.124 306 I CB 0.959 38.772 38.000 -0.311 0.000 1.289 306 I HN 0.690 nan 8.210 nan 0.000 0.441 307 G N 5.777 114.588 108.800 0.019 0.000 2.529 307 G HA2 0.101 4.062 3.960 0.001 0.000 0.220 307 G HA3 0.101 4.062 3.960 0.001 0.000 0.220 307 G C 1.245 176.172 174.900 0.045 0.000 1.976 307 G CA -0.049 45.094 45.100 0.071 0.000 0.789 307 G HN 0.492 nan 8.290 nan 0.000 0.695 308 R N 0.297 120.826 120.500 0.049 0.000 2.127 308 R HA -0.055 4.286 4.340 0.001 0.000 0.238 308 R C 2.329 178.638 176.300 0.015 0.000 1.134 308 R CA 1.423 57.552 56.100 0.047 0.000 0.975 308 R CB -0.110 30.222 30.300 0.053 0.000 0.865 308 R HN 0.387 nan 8.270 nan 0.000 0.447 309 E N 0.957 121.131 120.200 -0.044 0.000 2.204 309 E HA -0.107 4.244 4.350 0.001 0.000 0.195 309 E C 1.511 178.084 176.600 -0.044 0.000 0.990 309 E CA 0.956 57.313 56.400 -0.071 0.000 0.821 309 E CB -0.065 29.506 29.700 -0.215 0.000 0.750 309 E HN 0.293 nan 8.360 nan 0.000 0.477 310 L N -0.134 121.057 121.223 -0.053 0.000 2.478 310 L HA 0.028 4.369 4.340 0.001 0.000 0.223 310 L C 1.769 178.673 176.870 0.057 0.000 1.140 310 L CA 0.209 55.063 54.840 0.024 0.000 0.842 310 L CB -0.010 42.062 42.059 0.022 0.000 0.953 310 L HN 0.228 nan 8.230 nan 0.000 0.452 311 L N -1.312 119.949 121.223 0.062 0.000 2.307 311 L HA -0.025 4.315 4.340 0.001 0.000 0.211 311 L C 2.488 179.396 176.870 0.063 0.000 1.099 311 L CA 0.590 55.482 54.840 0.087 0.000 0.816 311 L CB -0.210 41.911 42.059 0.103 0.000 0.952 311 L HN 0.183 nan 8.230 nan 0.000 0.455 312 R N -0.451 120.079 120.500 0.051 0.000 2.100 312 R HA -0.011 4.330 4.340 0.001 0.000 0.220 312 R C 0.080 176.404 176.300 0.039 0.000 1.091 312 R CA 0.670 56.795 56.100 0.042 0.000 0.986 312 R CB 0.175 30.502 30.300 0.045 0.000 0.888 312 R HN 0.058 nan 8.270 nan 0.000 0.444 313 D N -0.451 119.988 120.400 0.065 0.000 2.346 313 D HA 0.191 4.831 4.640 0.001 0.000 0.255 313 D C -2.223 174.159 176.300 0.136 0.000 1.276 313 D CA -2.377 51.675 54.000 0.086 0.000 0.941 313 D CB 1.632 42.526 40.800 0.157 0.000 1.199 313 D HN -0.235 nan 8.370 nan 0.000 0.537 314 P HA -0.018 nan 4.420 nan 0.000 0.219 314 P C 0.541 178.130 177.300 0.483 0.000 1.146 314 P CA 0.933 64.119 63.100 0.143 0.000 0.808 314 P CB 0.001 31.671 31.700 -0.050 0.000 0.779 315 F N -2.393 117.662 119.950 0.176 0.000 2.916 315 F HA 0.195 4.723 4.527 0.001 0.000 0.294 315 F C 1.463 177.321 175.800 0.097 0.000 1.189 315 F CA -0.946 57.156 58.000 0.170 0.000 1.369 315 F CB -0.349 38.719 39.000 0.115 0.000 0.961 315 F HN -0.124 nan 8.300 nan 0.000 0.508 316 F N 1.923 122.003 119.950 0.217 0.000 2.154 316 F HA -0.306 4.221 4.527 0.001 0.000 0.301 316 F C 2.208 178.091 175.800 0.139 0.000 1.087 316 F CA 1.618 59.698 58.000 0.134 0.000 1.274 316 F CB -0.231 38.841 39.000 0.121 0.000 1.009 316 F HN 0.099 nan 8.300 nan 0.000 0.485 317 A N 0.735 123.628 122.820 0.122 0.000 1.883 317 A HA -0.257 4.063 4.320 0.001 0.000 0.217 317 A C 2.449 180.010 177.584 -0.039 0.000 1.186 317 A CA 1.955 54.059 52.037 0.111 0.000 0.624 317 A CB -0.939 18.243 19.000 0.304 0.000 0.822 317 A HN 0.522 nan 8.150 nan 0.000 0.444 318 R N -1.034 119.334 120.500 -0.220 0.000 2.066 318 R HA -0.106 4.235 4.340 0.001 0.000 0.232 318 R C 2.162 178.260 176.300 -0.336 0.000 1.131 318 R CA 1.970 57.780 56.100 -0.484 0.000 0.955 318 R CB -0.662 28.912 30.300 -1.210 0.000 0.851 318 R HN 0.468 nan 8.270 nan 0.000 0.432 319 T N 0.759 115.147 114.554 -0.277 0.000 2.720 319 T HA -0.144 4.206 4.350 0.001 0.000 0.268 319 T C 1.805 176.367 174.700 -0.231 0.000 1.037 319 T CA 1.507 63.482 62.100 -0.208 0.000 1.144 319 T CB -0.299 68.503 68.868 -0.110 0.000 0.864 319 T HN 0.481 nan 8.240 nan 0.000 0.444 320 A N 1.284 123.869 122.820 -0.392 0.000 1.930 320 A HA 0.233 4.554 4.320 0.001 0.000 0.217 320 A C 2.648 180.230 177.584 -0.004 0.000 1.175 320 A CA 1.694 53.548 52.037 -0.305 0.000 0.627 320 A CB -1.047 17.592 19.000 -0.602 0.000 0.815 320 A HN 0.501 nan 8.150 nan 0.000 0.443 321 A N -0.148 122.673 122.820 0.002 0.000 1.902 321 A HA -0.160 4.161 4.320 0.001 0.000 0.217 321 A C 2.104 179.634 177.584 -0.090 0.000 1.181 321 A CA 1.820 53.786 52.037 -0.117 0.000 0.623 321 A CB -0.354 18.382 19.000 -0.440 0.000 0.818 321 A HN 0.342 nan 8.150 nan 0.000 0.443 322 K N -0.089 120.243 120.400 -0.113 0.000 2.057 322 K HA -0.146 4.174 4.320 0.001 0.000 0.207 322 K C 2.123 178.697 176.600 -0.044 0.000 1.049 322 K CA 1.675 57.912 56.287 -0.084 0.000 0.931 322 K CB -0.517 31.923 32.500 -0.101 0.000 0.714 322 K HN 0.724 nan 8.250 nan 0.000 0.440 323 Q N 0.255 120.033 119.800 -0.037 0.000 2.170 323 Q HA -0.036 4.305 4.340 0.001 0.000 0.203 323 Q C 1.743 177.751 176.000 0.014 0.000 0.976 323 Q CA 0.860 56.658 55.803 -0.008 0.000 0.858 323 Q CB -0.024 28.711 28.738 -0.005 0.000 0.907 323 Q HN 0.237 nan 8.270 nan 0.000 0.433 324 L N 0.380 121.621 121.223 0.030 0.000 2.611 324 L HA 0.107 4.448 4.340 0.001 0.000 0.229 324 L C -0.452 176.438 176.870 0.034 0.000 1.137 324 L CA -0.232 54.640 54.840 0.054 0.000 0.901 324 L CB -0.330 41.801 42.059 0.120 0.000 1.098 324 L HN 0.248 nan 8.230 nan 0.000 0.456 325 N N -0.030 118.674 118.700 0.007 0.000 2.714 325 N HA -0.197 4.544 4.740 0.001 0.000 0.252 325 N C 0.049 175.552 175.510 -0.010 0.000 1.014 325 N CA 1.064 54.110 53.050 -0.006 0.000 0.735 325 N CB -0.738 37.750 38.487 0.003 0.000 0.924 325 N HN 0.344 nan 8.380 nan 0.000 0.540 326 T N -1.182 113.353 114.554 -0.032 0.000 2.864 326 T HA 0.478 4.829 4.350 0.001 0.000 0.289 326 T C -1.582 173.044 174.700 -0.123 0.000 1.082 326 T CA -0.682 61.385 62.100 -0.055 0.000 1.009 326 T CB 1.398 70.253 68.868 -0.022 0.000 1.234 326 T HN 0.018 nan 8.240 nan 0.000 0.526 327 E N 1.534 121.653 120.200 -0.134 0.000 2.212 327 E HA 0.591 4.941 4.350 0.001 0.000 0.268 327 E C -0.552 175.916 176.600 -0.219 0.000 0.902 327 E CA -0.587 55.725 56.400 -0.148 0.000 0.779 327 E CB 2.096 31.751 29.700 -0.074 0.000 1.172 327 E HN 0.728 nan 8.360 nan 0.000 0.409 328 I N -1.780 118.657 120.570 -0.221 0.000 2.865 328 I HA 0.623 4.794 4.170 0.001 0.000 0.302 328 I C -2.523 173.557 176.117 -0.061 0.000 1.140 328 I CA -2.632 58.538 61.300 -0.218 0.000 1.021 328 I CB 1.821 39.568 38.000 -0.421 0.000 1.233 328 I HN 0.102 nan 8.210 nan 0.000 0.427 329 P HA 0.368 nan 4.420 nan 0.000 0.268 329 P C -0.764 176.495 177.300 -0.069 0.000 1.205 329 P CA -0.102 62.968 63.100 -0.051 0.000 0.771 329 P CB 0.894 32.556 31.700 -0.064 0.000 0.858 330 A N 4.518 127.252 122.820 -0.143 0.000 2.294 330 A HA 0.659 4.980 4.320 0.001 0.000 0.330 330 A C -2.346 174.876 177.584 -0.602 0.000 1.133 330 A CA -1.742 50.008 52.037 -0.478 0.000 0.836 330 A CB -0.016 18.780 19.000 -0.340 0.000 1.190 330 A HN 0.430 nan 8.150 nan 0.000 0.492 331 P HA 0.067 nan 4.420 nan 0.000 0.268 331 P C 1.025 177.995 177.300 -0.550 0.000 1.204 331 P CA -0.039 62.638 63.100 -0.705 0.000 0.768 331 P CB 0.668 31.794 31.700 -0.956 0.000 0.842 332 V N 3.276 122.972 119.914 -0.362 0.000 2.317 332 V HA -0.293 3.828 4.120 0.001 0.000 0.251 332 V C 2.448 178.413 176.094 -0.215 0.000 1.065 332 V CA 2.132 64.287 62.300 -0.241 0.000 1.049 332 V CB -1.379 30.342 31.823 -0.171 0.000 0.651 332 V HN 0.537 nan 8.190 nan 0.000 0.450 333 Q N -1.323 118.304 119.800 -0.288 0.000 2.364 333 Q HA -0.102 4.238 4.340 0.001 0.000 0.207 333 Q C 1.230 177.283 176.000 0.087 0.000 0.970 333 Q CA 1.174 56.888 55.803 -0.149 0.000 0.888 333 Q CB -0.119 28.500 28.738 -0.197 0.000 0.951 333 Q HN 0.778 nan 8.270 nan 0.000 0.469 334 Y N -0.303 119.859 120.300 -0.230 0.000 2.636 334 Y HA 0.263 4.813 4.550 0.001 0.000 0.260 334 Y C 0.856 176.661 175.900 -0.158 0.000 1.177 334 Y CA -0.913 57.066 58.100 -0.202 0.000 1.209 334 Y CB -0.174 38.057 38.460 -0.382 0.000 1.166 334 Y HN 0.187 nan 8.280 nan 0.000 0.531 335 E N 0.404 120.602 120.200 -0.003 0.000 2.267 335 E HA -0.178 4.173 4.350 0.001 0.000 0.197 335 E C 1.603 178.247 176.600 0.073 0.000 0.998 335 E CA 0.819 57.225 56.400 0.010 0.000 0.830 335 E CB 0.032 29.716 29.700 -0.027 0.000 0.751 335 E HN 0.367 nan 8.360 nan 0.000 0.491 336 R N -0.632 119.918 120.500 0.083 0.000 2.313 336 R HA 0.022 4.363 4.340 0.001 0.000 0.199 336 R C 1.740 178.103 176.300 0.106 0.000 0.958 336 R CA 0.506 56.653 56.100 0.079 0.000 1.047 336 R CB 0.432 30.767 30.300 0.059 0.000 0.955 336 R HN 0.135 nan 8.270 nan 0.000 0.481 337 G N -1.088 107.814 108.800 0.171 0.000 2.780 337 G HA2 -0.030 3.930 3.960 0.001 0.000 0.198 337 G HA3 -0.030 3.930 3.960 0.001 0.000 0.198 337 G C -0.171 174.910 174.900 0.301 0.000 1.067 337 G CA -0.428 44.794 45.100 0.204 0.000 0.765 337 G HN 0.028 nan 8.290 nan 0.000 0.581 338 W N 0.000 121.329 121.300 0.049 0.000 2.388 338 W HA 0.000 4.661 4.660 0.001 0.000 0.303 338 W CA 0.000 57.364 57.345 0.032 0.000 1.226 338 W CB 0.000 29.475 29.460 0.025 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535