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 1z42_1_B 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 0.000 177.631 177.584 0.079 0.000 1.274 2 A CA 0.000 52.074 52.037 0.061 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 R N 0.735 121.311 120.500 0.126 0.000 2.410 3 R HA 0.330 4.679 4.340 0.016 0.000 0.288 3 R C 0.907 177.268 176.300 0.102 0.000 1.051 3 R CA -0.392 55.787 56.100 0.133 0.000 1.021 3 R CB 1.075 31.513 30.300 0.230 0.000 1.032 3 R HN 0.891 nan 8.270 nan 0.000 0.481 4 K N 1.547 121.974 120.400 0.045 0.000 2.097 4 K HA -0.145 4.185 4.320 0.016 0.000 0.206 4 K C 1.730 178.306 176.600 -0.039 0.000 1.049 4 K CA 0.998 57.294 56.287 0.015 0.000 0.933 4 K CB 0.012 32.516 32.500 0.007 0.000 0.717 4 K HN 0.279 nan 8.250 nan 0.000 0.442 5 L N 0.304 121.453 121.223 -0.124 0.000 2.187 5 L HA -0.091 4.259 4.340 0.016 0.000 0.213 5 L C 0.785 177.327 176.870 -0.548 0.000 1.100 5 L CA 1.695 56.317 54.840 -0.363 0.000 0.765 5 L CB -0.107 41.619 42.059 -0.556 0.000 0.904 5 L HN 0.130 nan 8.230 nan 0.000 0.437 6 F N -1.344 118.617 119.950 0.019 0.000 2.772 6 F HA 0.278 4.815 4.527 0.017 0.000 0.302 6 F C 0.544 176.355 175.800 0.019 0.000 1.136 6 F CA -0.479 57.531 58.000 0.016 0.000 1.322 6 F CB -0.001 39.003 39.000 0.007 0.000 0.967 6 F HN -0.237 nan 8.300 nan 0.000 0.513 7 T N 1.783 116.401 114.554 0.107 0.000 2.794 7 T HA 0.316 4.676 4.350 0.016 0.000 0.280 7 T C -2.441 172.295 174.700 0.059 0.000 0.987 7 T CA -1.681 60.468 62.100 0.082 0.000 0.993 7 T CB 1.623 70.525 68.868 0.057 0.000 0.939 7 T HN -0.224 nan 8.240 nan 0.000 0.449 8 P HA 0.305 nan 4.420 nan 0.000 0.268 8 P C -0.733 176.592 177.300 0.041 0.000 1.208 8 P CA -0.275 62.854 63.100 0.049 0.000 0.777 8 P CB 0.582 32.308 31.700 0.043 0.000 0.875 9 I N 0.414 121.010 120.570 0.043 0.000 2.656 9 I HA 0.320 4.500 4.170 0.016 0.000 0.292 9 I C -1.136 175.012 176.117 0.052 0.000 1.144 9 I CA -0.352 60.975 61.300 0.045 0.000 1.038 9 I CB 1.991 40.020 38.000 0.048 0.000 1.244 9 I HN 0.147 nan 8.210 nan 0.000 0.420 10 T N 7.920 122.503 114.554 0.048 0.000 2.779 10 T HA 0.595 4.955 4.350 0.016 0.000 0.280 10 T C -0.372 174.364 174.700 0.061 0.000 0.987 10 T CA -0.252 61.877 62.100 0.049 0.000 0.966 10 T CB 0.983 69.870 68.868 0.032 0.000 0.933 10 T HN 0.307 nan 8.240 nan 0.000 0.442 11 I N 3.824 124.441 120.570 0.078 0.000 2.439 11 I HA 0.388 4.568 4.170 0.016 0.000 0.283 11 I C 0.332 176.491 176.117 0.069 0.000 1.023 11 I CA -0.781 60.580 61.300 0.101 0.000 1.100 11 I CB 1.550 39.662 38.000 0.188 0.000 1.238 11 I HN 0.566 nan 8.210 nan 0.000 0.445 12 K N 2.971 123.395 120.400 0.041 0.000 2.546 12 K HA -0.216 4.113 4.320 0.016 0.000 0.155 12 K C -0.320 176.272 176.600 -0.012 0.000 1.219 12 K CA 1.701 57.988 56.287 0.000 0.000 0.377 12 K CB -0.795 31.690 32.500 -0.024 0.000 0.691 12 K HN 0.676 nan 8.250 nan 0.000 0.744 16 L N 3.785 125.037 121.223 0.048 0.000 2.307 16 L HA 0.490 4.840 4.340 0.016 0.000 0.282 16 L C 1.805 178.704 176.870 0.048 0.000 1.051 16 L CA -0.903 53.966 54.840 0.048 0.000 0.804 16 L CB 1.375 43.469 42.059 0.057 0.000 1.197 16 L HN 0.761 nan 8.230 nan 0.000 0.431 17 K N 0.975 121.405 120.400 0.050 0.000 2.288 17 K HA -0.021 4.309 4.320 0.016 0.000 0.201 17 K C 0.055 176.711 176.600 0.093 0.000 1.048 17 K CA 0.687 57.012 56.287 0.064 0.000 0.956 17 K CB -0.097 32.438 32.500 0.058 0.000 0.746 17 K HN 0.775 nan 8.250 nan 0.000 0.461 18 N N -0.531 118.219 118.700 0.082 0.000 3.039 18 N HA 0.187 4.937 4.740 0.016 0.000 0.257 18 N C -0.802 174.709 175.510 0.001 0.000 1.497 18 N CA -1.209 51.878 53.050 0.062 0.000 0.861 18 N CB 0.891 39.461 38.487 0.139 0.000 1.479 18 N HN -0.087 nan 8.380 nan 0.000 0.547 19 R N -0.335 120.121 120.500 -0.073 0.000 2.552 19 R HA 0.435 4.785 4.340 0.016 0.000 0.314 19 R C -0.264 176.005 176.300 -0.051 0.000 1.041 19 R CA -0.267 55.804 56.100 -0.048 0.000 1.076 19 R CB -0.360 29.912 30.300 -0.045 0.000 1.290 19 R HN 0.492 nan 8.270 nan 0.000 0.563 20 I N 1.259 121.801 120.570 -0.048 0.000 2.331 20 I HA 0.212 4.392 4.170 0.016 0.000 0.292 20 I C 0.132 176.229 176.117 -0.033 0.000 0.998 20 I CA -0.628 60.675 61.300 0.005 0.000 1.267 20 I CB 1.477 39.530 38.000 0.088 0.000 1.386 20 I HN -0.215 nan 8.210 nan 0.000 0.476 29 S N -0.662 115.123 115.700 0.141 0.000 2.730 29 S HA 0.055 4.535 4.470 0.016 0.000 0.244 29 S C 0.622 175.436 174.600 0.357 0.000 1.022 29 S CA -0.116 58.140 58.200 0.094 0.000 1.014 29 S CB 0.711 63.754 63.200 -0.262 0.000 0.963 29 S HN 0.262 nan 8.310 nan 0.000 0.540 30 S N 3.481 119.379 115.700 0.329 0.000 3.869 30 S HA 0.054 4.534 4.470 0.016 0.000 0.241 30 S C 1.548 176.217 174.600 0.114 0.000 1.363 30 S CA -0.670 57.651 58.200 0.202 0.000 0.894 30 S CB -0.421 62.831 63.200 0.087 0.000 1.519 30 S HN 0.641 nan 8.310 nan 0.000 0.470 31 H N 1.653 120.782 119.070 0.098 0.000 2.457 31 H HA 0.037 4.604 4.556 0.017 0.000 0.297 31 H C 0.791 176.155 175.328 0.059 0.000 1.092 31 H CA 0.894 56.980 56.048 0.064 0.000 1.309 31 H CB -0.052 29.733 29.762 0.038 0.000 1.382 31 H HN 0.493 nan 8.280 nan 0.000 0.535 32 E N 1.355 121.356 120.200 -0.332 0.000 2.502 32 E HA -0.014 4.346 4.350 0.016 0.000 0.194 32 E C 0.427 177.008 176.600 -0.032 0.000 1.062 32 E CA 0.059 56.360 56.400 -0.166 0.000 0.867 32 E CB 0.006 29.571 29.700 -0.226 0.000 0.888 32 E HN 0.517 nan 8.360 nan 0.000 0.510 33 K N 0.934 121.341 120.400 0.012 0.000 3.016 33 K HA -0.192 4.138 4.320 0.016 0.000 0.262 33 K C -0.128 176.553 176.600 0.135 0.000 1.043 33 K CA 1.087 57.423 56.287 0.081 0.000 0.761 33 K CB -1.079 31.466 32.500 0.075 0.000 1.230 33 K HN 0.168 nan 8.250 nan 0.000 0.485 34 D N -1.225 119.239 120.400 0.108 0.000 2.479 34 D HA 0.185 4.835 4.640 0.016 0.000 0.218 34 D C 1.058 177.446 176.300 0.148 0.000 1.177 34 D CA 0.393 54.497 54.000 0.173 0.000 0.830 34 D CB 0.333 41.167 40.800 0.057 0.000 1.014 34 D HN 0.278 nan 8.370 nan 0.000 0.503 35 G N 0.574 109.421 108.800 0.078 0.000 2.189 35 G HA2 -0.345 3.625 3.960 0.016 0.000 0.267 35 G HA3 -0.345 3.625 3.960 0.016 0.000 0.267 35 G C 0.222 174.917 174.900 -0.342 0.000 0.975 35 G CA 0.423 45.413 45.100 -0.184 0.000 0.644 35 G HN 0.458 nan 8.290 nan 0.000 0.537 36 K N -0.265 120.028 120.400 -0.178 0.000 2.126 36 K HA 0.615 4.945 4.320 0.016 0.000 0.257 36 K C 0.930 177.349 176.600 -0.301 0.000 1.007 36 K CA -0.731 55.417 56.287 -0.232 0.000 0.928 36 K CB 1.039 33.453 32.500 -0.143 0.000 1.013 36 K HN 0.180 nan 8.250 nan 0.000 0.473 37 L N 1.228 122.218 121.223 -0.388 0.000 2.464 37 L HA 0.141 4.491 4.340 0.016 0.000 0.264 37 L C 0.795 177.645 176.870 -0.033 0.000 1.199 37 L CA 0.194 54.821 54.840 -0.355 0.000 0.818 37 L CB 0.709 42.572 42.059 -0.326 0.000 1.102 37 L HN 0.831 nan 8.230 nan 0.000 0.473 38 T N -2.273 112.450 114.554 0.281 0.000 2.907 38 T HA 0.427 4.787 4.350 0.016 0.000 0.290 38 T C -2.184 172.703 174.700 0.312 0.000 1.066 38 T CA -1.746 60.558 62.100 0.339 0.000 1.012 38 T CB 1.726 70.887 68.868 0.488 0.000 1.184 38 T HN 0.241 nan 8.240 nan 0.000 0.522 39 P HA -0.023 nan 4.420 nan 0.000 0.217 39 P C 1.172 178.572 177.300 0.165 0.000 1.148 39 P CA 0.664 63.863 63.100 0.165 0.000 0.828 39 P CB -0.122 31.657 31.700 0.132 0.000 0.783 40 F N -0.474 119.522 119.950 0.077 0.000 2.095 40 F HA -0.150 4.386 4.527 0.016 0.000 0.298 40 F C 1.338 177.149 175.800 0.020 0.000 1.104 40 F CA 1.210 59.207 58.000 -0.005 0.000 1.232 40 F CB -1.057 37.870 39.000 -0.123 0.000 0.987 40 F HN -0.024 nan 8.300 nan 0.000 0.475 44 H N -0.344 118.442 119.070 -0.473 0.000 2.267 44 H HA -0.154 4.412 4.556 0.016 0.000 0.297 44 H C 1.716 176.863 175.328 -0.301 0.000 1.080 44 H CA 3.036 58.747 56.048 -0.561 0.000 1.278 44 H CB -0.378 28.784 29.762 -1.000 0.000 1.365 44 H HN 0.596 nan 8.280 nan 0.000 0.489 45 Y N -0.367 119.826 120.300 -0.179 0.000 2.184 45 Y HA -0.049 4.511 4.550 0.017 0.000 0.290 45 Y C 2.758 178.615 175.900 -0.072 0.000 1.129 45 Y CA 0.983 58.994 58.100 -0.150 0.000 1.144 45 Y CB -0.043 38.434 38.460 0.029 0.000 0.995 45 Y HN 0.175 nan 8.280 nan 0.000 0.513 46 I N -0.171 120.475 120.570 0.127 0.000 2.361 46 I HA -0.304 3.876 4.170 0.016 0.000 0.251 46 I C 2.440 178.606 176.117 0.081 0.000 1.133 46 I CA 1.524 62.874 61.300 0.084 0.000 1.413 46 I CB -0.508 37.529 38.000 0.062 0.000 1.073 46 I HN 0.258 nan 8.210 nan 0.000 0.424 47 S N 0.924 116.669 115.700 0.074 0.000 2.399 47 S HA -0.169 4.311 4.470 0.016 0.000 0.231 47 S C 2.025 176.788 174.600 0.272 0.000 1.022 47 S CA 0.804 59.106 58.200 0.170 0.000 0.983 47 S CB -0.310 62.958 63.200 0.113 0.000 0.803 47 S HN 0.307 nan 8.310 nan 0.000 0.480 48 R N 1.429 122.025 120.500 0.159 0.000 2.236 48 R HA 0.412 4.762 4.340 0.016 0.000 0.208 48 R C 2.368 178.766 176.300 0.163 0.000 1.036 48 R CA 0.905 57.128 56.100 0.204 0.000 1.001 48 R CB -0.878 29.491 30.300 0.115 0.000 0.896 48 R HN 0.584 nan 8.270 nan 0.000 0.464 49 A N 0.299 123.184 122.820 0.108 0.000 1.930 49 A HA 0.007 4.336 4.320 0.016 0.000 0.215 49 A C 1.992 179.576 177.584 -0.000 0.000 1.176 49 A CA 0.788 52.856 52.037 0.051 0.000 0.632 49 A CB -0.298 18.719 19.000 0.029 0.000 0.819 49 A HN 0.183 nan 8.150 nan 0.000 0.445 50 I N 0.024 120.598 120.570 0.007 0.000 2.286 50 I HA -0.181 3.999 4.170 0.016 0.000 0.248 50 I C 2.375 178.358 176.117 -0.224 0.000 1.115 50 I CA 1.114 62.340 61.300 -0.124 0.000 1.392 50 I CB -0.404 37.586 38.000 -0.018 0.000 1.065 50 I HN 0.400 nan 8.210 nan 0.000 0.418 51 G N -0.237 108.546 108.800 -0.028 0.000 2.882 51 G HA2 -0.105 3.865 3.960 0.016 0.000 0.206 51 G HA3 -0.105 3.865 3.960 0.016 0.000 0.206 51 G C 0.680 175.661 174.900 0.135 0.000 1.155 51 G CA -0.000 45.052 45.100 -0.080 0.000 0.800 51 G HN 0.438 nan 8.290 nan 0.000 0.524 52 Q N -1.662 118.173 119.800 0.059 0.000 2.489 52 Q HA -0.154 4.196 4.340 0.016 0.000 0.259 52 Q C 0.377 176.465 176.000 0.148 0.000 0.934 52 Q CA 0.487 56.349 55.803 0.098 0.000 1.131 52 Q CB -2.572 26.264 28.738 0.164 0.000 1.472 52 Q HN 0.364 nan 8.270 nan 0.000 0.560 53 V N 0.571 120.572 119.914 0.145 0.000 2.529 53 V HA 0.190 4.320 4.120 0.016 0.000 0.292 53 V C 2.048 178.195 176.094 0.090 0.000 1.028 53 V CA 1.242 63.626 62.300 0.140 0.000 1.074 53 V CB 1.245 33.149 31.823 0.135 0.000 0.958 53 V HN 0.522 nan 8.190 nan 0.000 0.481 54 G N 4.810 113.658 108.800 0.080 0.000 2.440 54 G HA2 -0.111 3.859 3.960 0.016 0.000 0.218 54 G HA3 -0.111 3.859 3.960 0.016 0.000 0.218 54 G C 0.286 175.204 174.900 0.030 0.000 1.154 54 G CA 0.886 46.018 45.100 0.053 0.000 0.767 54 G HN 0.528 nan 8.290 nan 0.000 0.552 55 L N -0.276 120.952 121.223 0.008 0.000 2.470 55 L HA 0.620 4.970 4.340 0.016 0.000 0.268 55 L C -1.294 175.562 176.870 -0.023 0.000 0.964 55 L CA -0.878 53.956 54.840 -0.009 0.000 0.839 55 L CB 2.029 44.079 42.059 -0.015 0.000 1.276 55 L HN 0.028 nan 8.230 nan 0.000 0.403 56 I N 6.159 126.730 120.570 0.002 0.000 2.330 56 I HA 0.397 4.577 4.170 0.016 0.000 0.289 56 I C -0.612 175.508 176.117 0.004 0.000 1.001 56 I CA -0.594 60.722 61.300 0.027 0.000 1.193 56 I CB 1.473 39.512 38.000 0.065 0.000 1.345 56 I HN 0.401 nan 8.210 nan 0.000 0.461 57 I N 7.405 127.987 120.570 0.020 0.000 2.312 57 I HA 0.228 4.408 4.170 0.016 0.000 0.290 57 I C 0.384 176.510 176.117 0.015 0.000 1.008 57 I CA -0.589 60.716 61.300 0.007 0.000 1.226 57 I CB 1.252 39.295 38.000 0.072 0.000 1.371 57 I HN 0.152 nan 8.210 nan 0.000 0.468 58 V N 6.913 126.754 119.914 -0.122 0.000 2.740 58 V HA -0.015 4.114 4.120 0.016 0.000 0.303 58 V C 1.084 177.187 176.094 0.015 0.000 1.054 58 V CA -0.532 61.653 62.300 -0.191 0.000 1.106 58 V CB 0.396 32.056 31.823 -0.272 0.000 0.957 58 V HN 0.877 nan 8.190 nan 0.000 0.486 59 E N 3.968 124.298 120.200 0.218 0.000 2.485 59 E HA 0.112 4.471 4.350 0.016 0.000 0.266 59 E C 0.276 176.925 176.600 0.081 0.000 1.137 59 E CA -0.115 56.401 56.400 0.193 0.000 1.010 59 E CB 0.446 30.297 29.700 0.252 0.000 0.986 59 E HN 0.813 nan 8.360 nan 0.000 0.460 60 A N 2.447 125.320 122.820 0.089 0.000 2.563 60 A HA 0.074 4.404 4.320 0.016 0.000 0.256 60 A C -0.312 177.280 177.584 0.014 0.000 1.056 60 A CA 0.244 52.331 52.037 0.084 0.000 0.775 60 A CB -0.254 18.837 19.000 0.152 0.000 0.973 60 A HN 0.464 nan 8.150 nan 0.000 0.516 61 S N 1.987 117.671 115.700 -0.028 0.000 2.474 61 S HA 0.567 5.047 4.470 0.016 0.000 0.321 61 S C 0.368 174.935 174.600 -0.055 0.000 1.080 61 S CA -0.075 58.097 58.200 -0.048 0.000 1.106 61 S CB 1.451 64.594 63.200 -0.097 0.000 0.984 61 S HN 1.242 nan 8.310 nan 0.000 0.464 62 A N 2.278 125.102 122.820 0.007 0.000 2.488 62 A HA 0.296 4.626 4.320 0.016 0.000 0.249 62 A C 1.313 178.942 177.584 0.075 0.000 1.083 62 A CA -0.443 51.601 52.037 0.013 0.000 0.768 62 A CB -0.052 18.978 19.000 0.049 0.000 1.017 62 A HN 1.197 nan 8.150 nan 0.000 0.496 63 V N 0.378 120.217 119.914 -0.124 0.000 3.541 63 V HA 0.173 4.303 4.120 0.016 0.000 0.267 63 V C 0.519 176.617 176.094 0.006 0.000 1.213 63 V CA 0.968 63.180 62.300 -0.146 0.000 1.149 63 V CB -0.993 30.477 31.823 -0.589 0.000 0.822 63 V HN 0.822 nan 8.190 nan 0.000 0.462 64 N N 0.349 119.014 118.700 -0.059 0.000 2.371 64 N HA 0.325 5.075 4.740 0.016 0.000 0.280 64 N C -2.531 172.638 175.510 -0.569 0.000 1.084 64 N CA -1.113 51.797 53.050 -0.233 0.000 0.892 64 N CB 2.641 41.041 38.487 -0.145 0.000 1.653 64 N HN -0.116 nan 8.380 nan 0.000 0.480 65 P HA -0.158 nan 4.420 nan 0.000 0.217 65 P C 0.740 177.683 177.300 -0.595 0.000 1.148 65 P CA 1.372 63.666 63.100 -1.342 0.000 0.828 65 P CB 0.565 31.450 31.700 -1.359 0.000 0.783 66 Q N 0.007 119.570 119.800 -0.394 0.000 2.365 66 Q HA 0.148 4.498 4.340 0.016 0.000 0.203 66 Q C 1.762 177.603 176.000 -0.265 0.000 0.929 66 Q CA 0.655 56.343 55.803 -0.192 0.000 0.948 66 Q CB -1.082 27.668 28.738 0.020 0.000 1.043 66 Q HN 0.207 nan 8.270 nan 0.000 0.505 67 G N -0.821 107.664 108.800 -0.526 0.000 3.126 67 G HA2 0.096 4.066 3.960 0.016 0.000 0.224 67 G HA3 0.096 4.066 3.960 0.016 0.000 0.224 67 G C 0.165 174.775 174.900 -0.482 0.000 1.142 67 G CA -0.433 44.081 45.100 -0.977 0.000 0.759 67 G HN 0.107 nan 8.290 nan 0.000 0.550 68 R N -0.332 119.994 120.500 -0.289 0.000 2.679 68 R HA 0.374 4.724 4.340 0.016 0.000 0.269 68 R C 1.079 177.302 176.300 -0.129 0.000 1.076 68 R CA -0.386 55.624 56.100 -0.149 0.000 1.160 68 R CB 1.074 31.341 30.300 -0.055 0.000 1.054 68 R HN 0.077 nan 8.270 nan 0.000 0.507 69 I N 0.004 120.520 120.570 -0.089 0.000 2.277 69 I HA -0.113 4.067 4.170 0.016 0.000 0.243 69 I C 1.208 177.360 176.117 0.057 0.000 1.094 69 I CA 1.021 62.302 61.300 -0.033 0.000 1.393 69 I CB -0.041 37.974 38.000 0.026 0.000 1.078 69 I HN 0.696 nan 8.210 nan 0.000 0.417 70 T N -2.838 111.786 114.554 0.115 0.000 2.865 70 T HA 0.222 4.582 4.350 0.016 0.000 0.294 70 T C -0.090 174.675 174.700 0.109 0.000 1.119 70 T CA -0.614 61.561 62.100 0.125 0.000 1.007 70 T CB 1.831 70.826 68.868 0.212 0.000 1.225 70 T HN 0.168 nan 8.240 nan 0.000 0.515 71 D N -0.231 120.222 120.400 0.090 0.000 2.363 71 D HA 0.040 4.690 4.640 0.016 0.000 0.226 71 D C 1.215 177.591 176.300 0.127 0.000 1.020 71 D CA 0.413 54.467 54.000 0.090 0.000 0.892 71 D CB -0.070 40.767 40.800 0.062 0.000 0.900 71 D HN 0.465 nan 8.370 nan 0.000 0.531 72 Q N 0.079 119.977 119.800 0.164 0.000 2.282 72 Q HA 0.175 4.525 4.340 0.016 0.000 0.206 72 Q C -0.468 175.635 176.000 0.172 0.000 0.878 72 Q CA -0.061 55.854 55.803 0.187 0.000 0.944 72 Q CB 0.465 29.347 28.738 0.239 0.000 1.100 72 Q HN 0.242 nan 8.270 nan 0.000 0.509 73 D N -0.272 120.210 120.400 0.137 0.000 2.360 73 D HA 0.113 4.763 4.640 0.016 0.000 0.242 73 D C 0.015 176.344 176.300 0.048 0.000 1.184 73 D CA -0.110 53.925 54.000 0.058 0.000 0.930 73 D CB 0.767 41.590 40.800 0.038 0.000 1.161 73 D HN 0.084 nan 8.370 nan 0.000 0.447 74 L N 0.197 121.417 121.223 -0.005 0.000 2.453 74 L HA 0.521 4.870 4.340 0.016 0.000 0.261 74 L C 1.058 177.849 176.870 -0.131 0.000 1.179 74 L CA -0.134 54.640 54.840 -0.111 0.000 0.813 74 L CB 0.789 42.812 42.059 -0.060 0.000 1.110 74 L HN 0.390 nan 8.230 nan 0.000 0.466 75 G N 0.885 109.408 108.800 -0.461 0.000 2.642 75 G HA2 0.617 4.587 3.960 0.016 0.000 0.293 75 G HA3 0.617 4.587 3.960 0.016 0.000 0.293 75 G C -0.811 173.527 174.900 -0.937 0.000 1.341 75 G CA -0.276 44.430 45.100 -0.657 0.000 0.916 75 G HN 0.622 nan 8.290 nan 0.000 0.474 76 I N 0.301 120.591 120.570 -0.466 0.000 3.554 76 I HA 0.226 4.406 4.170 0.016 0.000 0.321 76 I C 0.545 176.696 176.117 0.057 0.000 1.484 76 I CA -0.649 60.566 61.300 -0.142 0.000 0.975 76 I CB 0.081 38.024 38.000 -0.096 0.000 1.528 76 I HN 0.681 nan 8.210 nan 0.000 0.609 77 W N 0.946 122.348 121.300 0.169 0.000 3.256 77 W HA 0.475 5.143 4.660 0.013 0.000 0.269 77 W C 0.377 176.964 176.519 0.114 0.000 1.310 77 W CA -0.272 57.126 57.345 0.089 0.000 1.673 77 W CB -0.422 29.057 29.460 0.031 0.000 1.115 77 W HN 0.149 nan 8.180 nan 0.000 0.686 78 S N 0.463 116.127 115.700 -0.060 0.000 2.548 78 S HA 0.231 4.711 4.470 0.016 0.000 0.286 78 S C 0.438 174.924 174.600 -0.190 0.000 1.098 78 S CA -0.466 57.609 58.200 -0.209 0.000 0.930 78 S CB 1.295 64.139 63.200 -0.592 0.000 1.070 78 S HN -0.010 nan 8.310 nan 0.000 0.480 79 D N 1.749 122.080 120.400 -0.116 0.000 2.310 79 D HA -0.018 4.632 4.640 0.016 0.000 0.212 79 D C 1.365 177.587 176.300 -0.130 0.000 0.965 79 D CA 0.756 54.712 54.000 -0.074 0.000 0.879 79 D CB 0.194 40.968 40.800 -0.042 0.000 0.921 79 D HN 0.588 nan 8.370 nan 0.000 0.510 80 E N -0.018 120.021 120.200 -0.268 0.000 2.338 80 E HA -0.124 4.236 4.350 0.016 0.000 0.197 80 E C 1.414 177.827 176.600 -0.312 0.000 1.007 80 E CA 0.629 56.850 56.400 -0.299 0.000 0.849 80 E CB -0.072 29.401 29.700 -0.379 0.000 0.774 80 E HN 0.564 nan 8.360 nan 0.000 0.506 81 H N 0.029 118.980 119.070 -0.198 0.000 2.535 81 H HA 0.118 4.683 4.556 0.015 0.000 0.273 81 H C 2.215 177.495 175.328 -0.079 0.000 0.983 81 H CA 0.227 56.133 56.048 -0.236 0.000 1.238 81 H CB 0.119 29.739 29.762 -0.237 0.000 1.412 81 H HN 0.168 nan 8.280 nan 0.000 0.562 82 I N 0.888 121.521 120.570 0.106 0.000 2.163 82 I HA -0.273 3.907 4.170 0.016 0.000 0.243 82 I C 2.654 178.815 176.117 0.073 0.000 1.085 82 I CA 1.462 62.843 61.300 0.136 0.000 1.347 82 I CB -0.213 37.829 38.000 0.069 0.000 1.044 82 I HN 0.245 nan 8.210 nan 0.000 0.408 83 E N 1.216 121.414 120.200 -0.003 0.000 2.070 83 E HA -0.229 4.131 4.350 0.016 0.000 0.197 83 E C 2.266 178.841 176.600 -0.042 0.000 1.004 83 E CA 1.643 58.028 56.400 -0.026 0.000 0.805 83 E CB -0.271 29.402 29.700 -0.047 0.000 0.744 83 E HN 0.516 nan 8.360 nan 0.000 0.451 84 G N -0.160 108.580 108.800 -0.100 0.000 2.402 84 G HA2 -0.236 3.734 3.960 0.016 0.000 0.216 84 G HA3 -0.236 3.734 3.960 0.016 0.000 0.216 84 G C 1.376 176.204 174.900 -0.119 0.000 1.162 84 G CA 0.572 45.578 45.100 -0.157 0.000 0.777 84 G HN 0.303 nan 8.290 nan 0.000 0.539 85 F N 1.532 121.455 119.950 -0.045 0.000 2.216 85 F HA 0.001 4.538 4.527 0.016 0.000 0.300 85 F C 3.083 178.770 175.800 -0.188 0.000 1.085 85 F CA 0.464 58.420 58.000 -0.073 0.000 1.326 85 F CB 0.125 39.166 39.000 0.067 0.000 1.027 85 F HN 0.248 nan 8.300 nan 0.000 0.497 86 A N 0.240 123.091 122.820 0.051 0.000 1.933 86 A HA -0.211 4.119 4.320 0.016 0.000 0.218 86 A C 2.123 179.668 177.584 -0.065 0.000 1.175 86 A CA 1.619 53.630 52.037 -0.042 0.000 0.628 86 A CB -0.496 18.493 19.000 -0.017 0.000 0.814 86 A HN 0.308 nan 8.150 nan 0.000 0.444 87 K N -1.002 119.374 120.400 -0.041 0.000 2.057 87 K HA -0.052 4.278 4.320 0.016 0.000 0.206 87 K C 1.931 178.505 176.600 -0.044 0.000 1.050 87 K CA 1.199 57.462 56.287 -0.039 0.000 0.935 87 K CB -0.330 32.154 32.500 -0.026 0.000 0.715 87 K HN 0.389 nan 8.250 nan 0.000 0.439 88 L N 1.539 122.740 121.223 -0.036 0.000 1.994 88 L HA -0.196 4.154 4.340 0.016 0.000 0.208 88 L C 2.443 179.244 176.870 -0.116 0.000 1.071 88 L CA 2.316 57.139 54.840 -0.029 0.000 0.745 88 L CB -1.088 40.997 42.059 0.043 0.000 0.892 88 L HN 0.333 nan 8.230 nan 0.000 0.431 89 T N -3.134 111.271 114.554 -0.250 0.000 2.746 89 T HA -0.256 4.104 4.350 0.016 0.000 0.267 89 T C 1.791 176.383 174.700 -0.180 0.000 1.039 89 T CA 1.407 63.309 62.100 -0.331 0.000 1.142 89 T CB -0.668 67.864 68.868 -0.559 0.000 0.866 89 T HN 0.591 nan 8.240 nan 0.000 0.444 90 E N 1.133 121.251 120.200 -0.135 0.000 2.058 90 E HA -0.245 4.115 4.350 0.016 0.000 0.194 90 E C 2.470 179.030 176.600 -0.066 0.000 0.997 90 E CA 1.328 57.676 56.400 -0.087 0.000 0.801 90 E CB -0.223 29.437 29.700 -0.067 0.000 0.746 90 E HN 0.693 nan 8.360 nan 0.000 0.450 91 Q N -0.202 119.566 119.800 -0.054 0.000 2.167 91 Q HA -0.095 4.255 4.340 0.016 0.000 0.202 91 Q C 2.287 178.267 176.000 -0.033 0.000 0.970 91 Q CA 1.295 57.077 55.803 -0.035 0.000 0.855 91 Q CB 0.253 28.982 28.738 -0.015 0.000 0.911 91 Q HN 0.206 nan 8.270 nan 0.000 0.438 92 V N 1.103 120.993 119.914 -0.039 0.000 2.379 92 V HA -0.222 3.908 4.120 0.016 0.000 0.245 92 V C 1.913 177.983 176.094 -0.040 0.000 1.044 92 V CA 1.633 63.916 62.300 -0.027 0.000 1.036 92 V CB -0.295 31.509 31.823 -0.031 0.000 0.664 92 V HN 0.269 nan 8.190 nan 0.000 0.453 93 K N -0.254 120.112 120.400 -0.058 0.000 2.211 93 K HA -0.169 4.161 4.320 0.016 0.000 0.203 93 K C 2.056 178.627 176.600 -0.048 0.000 1.050 93 K CA 1.095 57.351 56.287 -0.051 0.000 0.945 93 K CB -0.108 32.356 32.500 -0.060 0.000 0.732 93 K HN 0.497 nan 8.250 nan 0.000 0.451 94 E N 0.525 120.695 120.200 -0.051 0.000 2.265 94 E HA -0.164 4.196 4.350 0.016 0.000 0.196 94 E C 1.631 178.193 176.600 -0.063 0.000 0.996 94 E CA 0.803 57.172 56.400 -0.053 0.000 0.832 94 E CB 0.287 29.957 29.700 -0.050 0.000 0.756 94 E HN 0.206 nan 8.360 nan 0.000 0.491 95 Q N -1.444 118.318 119.800 -0.063 0.000 2.424 95 Q HA 0.082 4.432 4.340 0.016 0.000 0.204 95 Q C 1.371 177.325 176.000 -0.077 0.000 0.933 95 Q CA 0.958 56.711 55.803 -0.084 0.000 0.929 95 Q CB 1.284 29.975 28.738 -0.078 0.000 1.037 95 Q HN 0.385 nan 8.270 nan 0.000 0.511 96 G N 0.003 108.771 108.800 -0.053 0.000 2.192 96 G HA2 -0.185 3.785 3.960 0.016 0.000 0.193 96 G HA3 -0.185 3.785 3.960 0.016 0.000 0.193 96 G C 0.187 175.075 174.900 -0.019 0.000 0.999 96 G CA 0.163 45.239 45.100 -0.040 0.000 0.659 96 G HN 0.244 nan 8.290 nan 0.000 0.503 97 S N 1.085 116.776 115.700 -0.015 0.000 2.616 97 S HA 0.690 5.170 4.470 0.016 0.000 0.277 97 S C 0.219 174.816 174.600 -0.005 0.000 1.234 97 S CA -0.556 57.645 58.200 0.002 0.000 1.028 97 S CB 1.725 64.933 63.200 0.014 0.000 0.988 97 S HN 0.294 nan 8.310 nan 0.000 0.522 98 K N 1.332 121.734 120.400 0.004 0.000 2.095 98 K HA 0.563 4.893 4.320 0.016 0.000 0.252 98 K C -0.477 176.121 176.600 -0.002 0.000 0.977 98 K CA -0.520 55.768 56.287 0.001 0.000 0.900 98 K CB 1.469 33.977 32.500 0.014 0.000 1.060 98 K HN 0.625 nan 8.250 nan 0.000 0.449 99 I N -0.466 120.104 120.570 -0.000 0.000 2.730 99 I HA 0.566 4.746 4.170 0.016 0.000 0.298 99 I C -0.559 175.627 176.117 0.114 0.000 1.089 99 I CA -0.452 60.863 61.300 0.025 0.000 1.041 99 I CB 2.205 40.185 38.000 -0.035 0.000 1.235 99 I HN 0.645 nan 8.210 nan 0.000 0.423 100 G N 6.273 115.123 108.800 0.083 0.000 2.658 100 G HA2 0.688 4.658 3.960 0.016 0.000 0.292 100 G HA3 0.688 4.658 3.960 0.016 0.000 0.292 100 G C -2.021 172.719 174.900 -0.266 0.000 1.320 100 G CA -0.621 44.447 45.100 -0.054 0.000 0.933 100 G HN 0.659 nan 8.290 nan 0.000 0.476 101 I N -0.621 119.550 120.570 -0.666 0.000 2.647 101 I HA 0.468 4.648 4.170 0.016 0.000 0.295 101 I C -0.758 175.063 176.117 -0.494 0.000 1.078 101 I CA -0.889 59.916 61.300 -0.826 0.000 1.048 101 I CB 2.420 39.389 38.000 -1.719 0.000 1.239 101 I HN 0.492 nan 8.210 nan 0.000 0.421 102 Q N 7.459 127.077 119.800 -0.305 0.000 2.360 102 Q HA 0.438 4.788 4.340 0.016 0.000 0.254 102 Q C -1.591 174.338 176.000 -0.119 0.000 0.975 102 Q CA -0.696 55.018 55.803 -0.148 0.000 0.912 102 Q CB 1.068 29.771 28.738 -0.058 0.000 1.212 102 Q HN 0.637 nan 8.270 nan 0.000 0.452 103 L N 3.291 124.464 121.223 -0.082 0.000 2.360 103 L HA 0.577 4.927 4.340 0.016 0.000 0.276 103 L C -0.044 176.924 176.870 0.164 0.000 1.121 103 L CA -0.328 54.493 54.840 -0.032 0.000 0.845 103 L CB 0.810 42.881 42.059 0.020 0.000 1.143 103 L HN 0.687 nan 8.230 nan 0.000 0.452 104 A N 3.147 125.997 122.820 0.050 0.000 2.569 104 A HA 0.764 5.094 4.320 0.016 0.000 0.290 104 A C -1.432 176.169 177.584 0.029 0.000 1.136 104 A CA -0.461 51.660 52.037 0.140 0.000 0.710 104 A CB 1.920 20.991 19.000 0.118 0.000 1.303 104 A HN 0.739 nan 8.150 nan 0.000 0.413 105 H N 0.159 119.238 119.070 0.016 0.000 3.240 105 H HA 0.494 5.061 4.556 0.017 0.000 0.329 105 H C 0.337 175.659 175.328 -0.010 0.000 1.024 105 H CA 0.112 56.164 56.048 0.006 0.000 1.487 105 H CB 1.639 31.485 29.762 0.141 0.000 1.909 105 H HN 0.832 nan 8.280 nan 0.000 0.465 106 A N 3.714 126.481 122.820 -0.088 0.000 2.121 106 A HA 0.170 4.500 4.320 0.016 0.000 0.218 106 A C 1.764 179.541 177.584 0.322 0.000 1.154 106 A CA 1.466 53.456 52.037 -0.078 0.000 0.679 106 A CB -0.626 18.235 19.000 -0.232 0.000 0.795 106 A HN 1.247 nan 8.150 nan 0.000 0.458 107 G N 0.500 109.619 108.800 0.531 0.000 2.611 107 G HA2 -0.457 3.513 3.960 0.016 0.000 0.301 107 G HA3 -0.457 3.513 3.960 0.016 0.000 0.301 107 G C 0.993 176.038 174.900 0.242 0.000 1.233 107 G CA 1.264 46.610 45.100 0.410 0.000 0.993 107 G HN 1.195 nan 8.290 nan 0.000 0.553 108 R N 0.824 121.420 120.500 0.161 0.000 2.328 108 R HA 0.158 4.508 4.340 0.016 0.000 0.207 108 R C 1.647 177.990 176.300 0.071 0.000 1.056 108 R CA 1.663 57.816 56.100 0.089 0.000 1.016 108 R CB -0.170 30.167 30.300 0.062 0.000 0.872 108 R HN 0.475 nan 8.270 nan 0.000 0.471 109 K N 0.896 121.352 120.400 0.092 0.000 2.410 109 K HA 0.244 4.573 4.320 0.016 0.000 0.200 109 K C -0.062 176.571 176.600 0.054 0.000 1.023 109 K CA 0.018 56.313 56.287 0.014 0.000 1.149 109 K CB 1.096 33.602 32.500 0.011 0.000 0.859 109 K HN 0.196 nan 8.250 nan 0.000 0.514 110 A N 2.038 124.889 122.820 0.051 0.000 2.454 110 A HA 0.038 4.368 4.320 0.016 0.000 0.260 110 A C -0.230 177.356 177.584 0.003 0.000 1.106 110 A CA -0.034 52.007 52.037 0.007 0.000 0.780 110 A CB 0.005 19.001 19.000 -0.006 0.000 1.044 110 A HN 0.274 nan 8.150 nan 0.000 0.498 111 E N 2.585 122.788 120.200 0.004 0.000 2.427 111 E HA 0.380 4.740 4.350 0.016 0.000 0.259 111 E C -0.893 175.706 176.600 -0.001 0.000 1.267 111 E CA 0.078 56.481 56.400 0.006 0.000 1.425 111 E CB 0.038 29.745 29.700 0.013 0.000 1.482 111 E HN 0.609 nan 8.360 nan 0.000 0.460 112 L N 0.073 121.287 121.223 -0.014 0.000 2.309 112 L HA 0.441 4.791 4.340 0.016 0.000 0.261 112 L C 0.317 177.172 176.870 -0.025 0.000 1.021 112 L CA -1.180 53.647 54.840 -0.021 0.000 0.823 112 L CB 1.846 43.883 42.059 -0.037 0.000 1.366 112 L HN 0.129 nan 8.230 nan 0.000 0.423 113 E N 0.376 120.561 120.200 -0.024 0.000 2.343 113 E HA 0.532 4.892 4.350 0.016 0.000 0.269 113 E C 0.057 176.635 176.600 -0.036 0.000 1.047 113 E CA 0.090 56.475 56.400 -0.026 0.000 0.874 113 E CB 1.251 30.941 29.700 -0.018 0.000 1.033 113 E HN 0.793 nan 8.360 nan 0.000 0.409 114 G N 2.404 111.178 108.800 -0.043 0.000 2.712 114 G HA2 -0.177 3.793 3.960 0.016 0.000 0.683 114 G HA3 -0.177 3.793 3.960 0.016 0.000 0.683 114 G C -1.003 173.837 174.900 -0.100 0.000 1.320 114 G CA -0.929 44.139 45.100 -0.054 0.000 0.847 114 G HN 0.557 nan 8.290 nan 0.000 0.553 115 D N 0.172 120.483 120.400 -0.148 0.000 2.472 115 D HA 0.394 5.044 4.640 0.016 0.000 0.237 115 D C 1.233 177.266 176.300 -0.446 0.000 1.141 115 D CA 1.179 54.989 54.000 -0.316 0.000 0.875 115 D CB 0.691 41.235 40.800 -0.426 0.000 1.192 115 D HN 0.817 nan 8.370 nan 0.000 0.450 116 I N -1.921 118.364 120.570 -0.475 0.000 2.797 116 I HA 0.627 4.806 4.170 0.016 0.000 0.307 116 I C -0.722 175.058 176.117 -0.561 0.000 1.033 116 I CA -0.973 60.126 61.300 -0.335 0.000 1.071 116 I CB 1.370 39.311 38.000 -0.099 0.000 1.255 116 I HN -0.019 nan 8.210 nan 0.000 0.445 117 F N 2.232 122.225 119.950 0.072 0.000 2.575 117 F HA 0.933 5.475 4.527 0.025 0.000 0.330 117 F C 0.410 176.227 175.800 0.027 0.000 1.056 117 F CA -0.543 57.481 58.000 0.041 0.000 0.964 117 F CB 1.975 40.998 39.000 0.039 0.000 1.258 117 F HN 0.834 nan 8.300 nan 0.000 0.484 118 A N 0.986 123.896 122.820 0.149 0.000 2.540 118 A HA 0.597 4.927 4.320 0.016 0.000 0.291 118 A C -2.453 175.012 177.584 -0.198 0.000 1.083 118 A CA -1.060 50.970 52.037 -0.011 0.000 0.650 118 A CB 0.786 19.754 19.000 -0.053 0.000 1.292 118 A HN 0.397 nan 8.150 nan 0.000 0.435 119 P HA 0.041 nan 4.420 nan 0.000 0.219 119 P C 0.439 177.485 177.300 -0.424 0.000 1.150 119 P CA 1.169 63.700 63.100 -0.947 0.000 0.814 119 P CB 0.275 30.955 31.700 -1.700 0.000 0.787 120 S N -1.233 114.281 115.700 -0.311 0.000 2.564 120 S HA 0.570 5.050 4.470 0.016 0.000 0.274 120 S C -0.391 174.115 174.600 -0.156 0.000 1.124 120 S CA -0.533 57.546 58.200 -0.203 0.000 0.869 120 S CB 1.881 64.936 63.200 -0.242 0.000 1.105 120 S HN 0.093 nan 8.310 nan 0.000 0.472 121 A N 2.357 125.112 122.820 -0.108 0.000 3.048 121 A HA 0.454 4.784 4.320 0.016 0.000 0.264 121 A C -0.217 177.311 177.584 -0.093 0.000 1.796 121 A CA 0.085 52.071 52.037 -0.085 0.000 1.445 121 A CB -1.169 17.797 19.000 -0.057 0.000 1.074 121 A HN 0.639 nan 8.150 nan 0.000 0.621 122 I N 1.280 121.780 120.570 -0.116 0.000 2.447 122 I HA 0.437 4.617 4.170 0.016 0.000 0.287 122 I C 0.606 176.682 176.117 -0.068 0.000 1.023 122 I CA -0.535 60.696 61.300 -0.115 0.000 1.083 122 I CB 1.855 39.735 38.000 -0.200 0.000 1.245 122 I HN 0.413 nan 8.210 nan 0.000 0.434 123 A N 4.711 127.507 122.820 -0.040 0.000 2.386 123 A HA 0.206 4.536 4.320 0.016 0.000 0.248 123 A C 0.648 178.248 177.584 0.027 0.000 1.082 123 A CA -0.077 51.965 52.037 0.008 0.000 0.789 123 A CB 0.169 19.174 19.000 0.009 0.000 1.025 123 A HN 0.782 nan 8.150 nan 0.000 0.490 124 F N 1.218 121.131 119.950 -0.062 0.000 2.102 124 F HA -0.027 4.509 4.527 0.016 0.000 0.298 124 F C 0.742 176.488 175.800 -0.091 0.000 1.105 124 F CA 2.386 60.332 58.000 -0.090 0.000 1.239 124 F CB 0.059 39.011 39.000 -0.080 0.000 0.991 124 F HN 0.767 nan 8.300 nan 0.000 0.474 125 D N -2.179 118.120 120.400 -0.169 0.000 2.838 125 D HA 0.110 4.760 4.640 0.016 0.000 0.334 125 D C 0.489 176.782 176.300 -0.011 0.000 1.315 125 D CA -0.306 53.577 54.000 -0.195 0.000 0.917 125 D CB 0.147 40.809 40.800 -0.230 0.000 1.435 125 D HN -0.078 nan 8.370 nan 0.000 0.517 126 E N -0.872 119.333 120.200 0.008 0.000 2.204 126 E HA -0.073 4.287 4.350 0.016 0.000 0.195 126 E C 1.141 177.766 176.600 0.042 0.000 0.990 126 E CA 1.202 57.614 56.400 0.019 0.000 0.821 126 E CB -0.042 29.664 29.700 0.009 0.000 0.750 126 E HN 0.292 nan 8.360 nan 0.000 0.477 127 Q N 0.007 119.854 119.800 0.079 0.000 2.222 127 Q HA 0.230 4.580 4.340 0.016 0.000 0.206 127 Q C -0.340 175.722 176.000 0.102 0.000 0.877 127 Q CA 0.115 55.969 55.803 0.084 0.000 0.958 127 Q CB 0.918 29.713 28.738 0.096 0.000 1.075 127 Q HN 0.041 nan 8.270 nan 0.000 0.483 128 S N 0.107 115.875 115.700 0.112 0.000 2.532 128 S HA 0.679 5.159 4.470 0.016 0.000 0.301 128 S C -0.331 174.304 174.600 0.059 0.000 1.083 128 S CA -0.714 57.554 58.200 0.114 0.000 1.025 128 S CB 1.969 65.295 63.200 0.211 0.000 1.056 128 S HN 0.322 nan 8.310 nan 0.000 0.494 129 A N 1.889 124.730 122.820 0.035 0.000 2.386 129 A HA 0.505 4.835 4.320 0.016 0.000 0.248 129 A C 0.404 177.985 177.584 -0.006 0.000 1.082 129 A CA -0.213 51.825 52.037 0.002 0.000 0.789 129 A CB -0.191 18.797 19.000 -0.019 0.000 1.025 129 A HN 0.667 nan 8.150 nan 0.000 0.490 130 T N 4.782 119.321 114.554 -0.025 0.000 2.814 130 T HA 0.421 4.781 4.350 0.016 0.000 0.297 130 T C -2.009 172.651 174.700 -0.067 0.000 0.956 130 T CA -0.344 61.734 62.100 -0.037 0.000 1.123 130 T CB 0.443 69.287 68.868 -0.039 0.000 0.902 130 T HN 0.622 nan 8.240 nan 0.000 0.528 131 P HA 0.296 nan 4.420 nan 0.000 0.276 131 P C -0.667 176.553 177.300 -0.133 0.000 1.252 131 P CA -0.516 62.516 63.100 -0.113 0.000 0.802 131 P CB 0.744 32.405 31.700 -0.065 0.000 1.035 132 V N 1.730 121.513 119.914 -0.219 0.000 2.498 132 V HA 0.100 4.230 4.120 0.016 0.000 0.279 132 V C 1.165 177.250 176.094 -0.014 0.000 1.048 132 V CA -0.172 62.037 62.300 -0.151 0.000 0.967 132 V CB 0.399 32.057 31.823 -0.275 0.000 0.988 132 V HN 0.666 nan 8.190 nan 0.000 0.473 136 A N 0.795 123.652 122.820 0.061 0.000 1.940 136 A HA -0.090 4.240 4.320 0.016 0.000 0.219 136 A C 1.924 179.544 177.584 0.059 0.000 1.176 136 A CA 2.456 54.561 52.037 0.115 0.000 0.631 136 A CB -1.155 17.949 19.000 0.173 0.000 0.814 136 A HN 0.983 nan 8.150 nan 0.000 0.446 137 E N 0.015 120.234 120.200 0.031 0.000 2.106 137 E HA -0.166 4.194 4.350 0.016 0.000 0.192 137 E C 1.941 178.519 176.600 -0.037 0.000 0.984 137 E CA 1.613 58.019 56.400 0.010 0.000 0.806 137 E CB -0.158 29.547 29.700 0.008 0.000 0.750 137 E HN 0.459 nan 8.360 nan 0.000 0.458 138 K N -0.282 120.075 120.400 -0.072 0.000 2.097 138 K HA -0.049 4.281 4.320 0.016 0.000 0.206 138 K C 1.849 178.343 176.600 -0.176 0.000 1.049 138 K CA 1.322 57.522 56.287 -0.146 0.000 0.933 138 K CB -0.475 31.910 32.500 -0.190 0.000 0.717 138 K HN 0.089 nan 8.250 nan 0.000 0.442 139 V N 1.249 121.038 119.914 -0.207 0.000 2.343 139 V HA -0.238 3.892 4.120 0.016 0.000 0.247 139 V C 2.060 178.053 176.094 -0.168 0.000 1.051 139 V CA 2.053 64.126 62.300 -0.379 0.000 1.036 139 V CB -0.423 30.955 31.823 -0.742 0.000 0.654 139 V HN 0.343 nan 8.190 nan 0.000 0.451 140 K N -0.082 120.279 120.400 -0.066 0.000 2.148 140 K HA -0.156 4.173 4.320 0.016 0.000 0.204 140 K C 2.088 178.703 176.600 0.024 0.000 1.050 140 K CA 1.451 57.756 56.287 0.030 0.000 0.942 140 K CB -0.169 32.368 32.500 0.062 0.000 0.724 140 K HN 0.586 nan 8.250 nan 0.000 0.446 141 E N 0.234 120.427 120.200 -0.011 0.000 2.106 141 E HA -0.118 4.242 4.350 0.016 0.000 0.192 141 E C 1.892 178.502 176.600 0.016 0.000 0.984 141 E CA 1.341 57.734 56.400 -0.011 0.000 0.806 141 E CB -0.098 29.571 29.700 -0.051 0.000 0.750 141 E HN 0.253 nan 8.360 nan 0.000 0.458 142 T N 1.080 115.650 114.554 0.026 0.000 2.821 142 T HA -0.109 4.251 4.350 0.016 0.000 0.267 142 T C 2.170 177.024 174.700 0.257 0.000 1.046 142 T CA 0.886 63.061 62.100 0.126 0.000 1.139 142 T CB -0.192 68.761 68.868 0.142 0.000 0.871 142 T HN -0.027 nan 8.240 nan 0.000 0.454 143 V N 1.743 121.778 119.914 0.201 0.000 2.287 143 V HA -0.184 3.946 4.120 0.016 0.000 0.248 143 V C 2.784 178.944 176.094 0.109 0.000 1.053 143 V CA 1.520 63.880 62.300 0.099 0.000 1.027 143 V CB -0.585 31.256 31.823 0.031 0.000 0.646 143 V HN 0.409 nan 8.190 nan 0.000 0.447 144 Q N -0.196 119.652 119.800 0.079 0.000 2.170 144 Q HA -0.199 4.151 4.340 0.016 0.000 0.203 144 Q C 2.180 178.216 176.000 0.060 0.000 0.976 144 Q CA 1.403 57.240 55.803 0.058 0.000 0.858 144 Q CB -0.291 28.469 28.738 0.037 0.000 0.907 144 Q HN 0.730 nan 8.270 nan 0.000 0.433 145 E N -0.534 119.703 120.200 0.061 0.000 2.150 145 E HA -0.105 4.255 4.350 0.016 0.000 0.193 145 E C 1.674 178.247 176.600 -0.044 0.000 0.985 145 E CA 0.473 56.875 56.400 0.003 0.000 0.814 145 E CB -0.110 29.571 29.700 -0.032 0.000 0.752 145 E HN 0.268 nan 8.360 nan 0.000 0.466 146 F N 1.489 121.417 119.950 -0.037 0.000 2.186 146 F HA -0.115 4.417 4.527 0.009 0.000 0.299 146 F C 2.445 178.199 175.800 -0.077 0.000 1.090 146 F CA 1.125 59.080 58.000 -0.075 0.000 1.307 146 F CB 0.017 38.930 39.000 -0.145 0.000 1.019 146 F HN -0.136 nan 8.300 nan 0.000 0.489 147 K N 0.339 120.814 120.400 0.125 0.000 2.026 147 K HA -0.231 4.099 4.320 0.016 0.000 0.208 147 K C 2.003 178.623 176.600 0.033 0.000 1.048 147 K CA 1.724 58.048 56.287 0.062 0.000 0.929 147 K CB -0.201 32.329 32.500 0.050 0.000 0.713 147 K HN 0.279 nan 8.250 nan 0.000 0.439 148 Q N -0.224 119.592 119.800 0.027 0.000 2.124 148 Q HA -0.122 4.228 4.340 0.016 0.000 0.202 148 Q C 2.063 178.059 176.000 -0.006 0.000 0.977 148 Q CA 1.565 57.379 55.803 0.017 0.000 0.850 148 Q CB -0.127 28.626 28.738 0.025 0.000 0.901 148 Q HN 0.436 nan 8.270 nan 0.000 0.429 149 A N 0.917 123.716 122.820 -0.035 0.000 1.898 149 A HA -0.112 4.218 4.320 0.016 0.000 0.216 149 A C 2.280 179.785 177.584 -0.131 0.000 1.181 149 A CA 1.516 53.502 52.037 -0.084 0.000 0.620 149 A CB -0.807 18.105 19.000 -0.147 0.000 0.819 149 A HN 0.400 nan 8.150 nan 0.000 0.442 150 A N -0.083 122.667 122.820 -0.116 0.000 1.933 150 A HA 0.150 4.480 4.320 0.016 0.000 0.218 150 A C 2.487 179.995 177.584 -0.127 0.000 1.175 150 A CA 2.059 53.983 52.037 -0.189 0.000 0.628 150 A CB -0.977 17.952 19.000 -0.118 0.000 0.814 150 A HN 1.054 nan 8.150 nan 0.000 0.444 151 A N -0.119 122.684 122.820 -0.029 0.000 1.933 151 A HA -0.171 4.158 4.320 0.016 0.000 0.218 151 A C 2.251 179.839 177.584 0.007 0.000 1.175 151 A CA 1.501 53.550 52.037 0.021 0.000 0.628 151 A CB -0.452 18.569 19.000 0.034 0.000 0.814 151 A HN 0.569 nan 8.150 nan 0.000 0.444 152 R N -0.562 119.928 120.500 -0.017 0.000 2.075 152 R HA -0.038 4.312 4.340 0.016 0.000 0.232 152 R C 2.508 178.805 176.300 -0.004 0.000 1.126 152 R CA 1.122 57.225 56.100 0.005 0.000 0.963 152 R CB -0.500 29.810 30.300 0.016 0.000 0.858 152 R HN 0.502 nan 8.270 nan 0.000 0.435 153 A N 1.871 124.624 122.820 -0.111 0.000 1.908 153 A HA -0.233 4.097 4.320 0.016 0.000 0.218 153 A C 2.123 179.704 177.584 -0.004 0.000 1.181 153 A CA 1.627 53.586 52.037 -0.130 0.000 0.627 153 A CB -0.417 18.278 19.000 -0.508 0.000 0.818 153 A HN 0.249 nan 8.150 nan 0.000 0.445 154 K N -0.475 119.886 120.400 -0.065 0.000 2.026 154 K HA -0.243 4.087 4.320 0.016 0.000 0.208 154 K C 2.052 178.724 176.600 0.121 0.000 1.048 154 K CA 1.864 58.224 56.287 0.122 0.000 0.929 154 K CB -0.164 32.512 32.500 0.294 0.000 0.713 154 K HN 0.378 nan 8.250 nan 0.000 0.439 155 E N 0.619 120.867 120.200 0.080 0.000 2.085 155 E HA -0.129 4.231 4.350 0.016 0.000 0.194 155 E C 1.498 178.124 176.600 0.043 0.000 0.994 155 E CA 1.629 58.066 56.400 0.060 0.000 0.801 155 E CB -0.281 29.448 29.700 0.049 0.000 0.743 155 E HN 0.404 nan 8.360 nan 0.000 0.453 156 A N -0.744 122.109 122.820 0.054 0.000 2.209 156 A HA 0.246 4.576 4.320 0.016 0.000 0.212 156 A C 1.769 179.279 177.584 -0.124 0.000 1.158 156 A CA 1.186 53.230 52.037 0.012 0.000 0.742 156 A CB -0.688 18.380 19.000 0.113 0.000 0.790 156 A HN 0.583 nan 8.150 nan 0.000 0.472 157 G N -2.428 106.329 108.800 -0.071 0.000 2.144 157 G HA2 -0.214 3.756 3.960 0.016 0.000 0.218 157 G HA3 -0.214 3.756 3.960 0.016 0.000 0.218 157 G C -0.011 174.789 174.900 -0.166 0.000 0.988 157 G CA -0.125 44.911 45.100 -0.107 0.000 0.659 157 G HN 0.296 nan 8.290 nan 0.000 0.522 158 F N 1.135 121.020 119.950 -0.108 0.000 2.506 158 F HA 0.315 4.852 4.527 0.017 0.000 0.351 158 F C 1.584 177.375 175.800 -0.016 0.000 1.136 158 F CA 0.438 58.343 58.000 -0.159 0.000 1.298 158 F CB 0.639 39.430 39.000 -0.348 0.000 1.145 158 F HN 0.000 nan 8.300 nan 0.000 0.593 159 D N 0.830 121.343 120.400 0.189 0.000 2.277 159 D HA 0.061 4.711 4.640 0.016 0.000 0.209 159 D C 0.032 176.509 176.300 0.295 0.000 0.970 159 D CA 1.066 55.201 54.000 0.224 0.000 0.874 159 D CB 0.534 41.389 40.800 0.092 0.000 0.982 159 D HN 0.064 nan 8.370 nan 0.000 0.504 160 V N 1.213 121.174 119.914 0.079 0.000 2.876 160 V HA 0.430 4.559 4.120 0.016 0.000 0.312 160 V C -0.367 175.521 176.094 -0.345 0.000 1.085 160 V CA -0.800 61.439 62.300 -0.102 0.000 0.945 160 V CB 3.108 34.660 31.823 -0.452 0.000 1.017 160 V HN -0.111 nan 8.190 nan 0.000 0.428 161 I N 2.587 122.923 120.570 -0.389 0.000 2.465 161 I HA 0.520 4.700 4.170 0.016 0.000 0.291 161 I C -0.473 175.489 176.117 -0.258 0.000 1.014 161 I CA -0.341 60.656 61.300 -0.505 0.000 1.093 161 I CB 2.115 39.643 38.000 -0.786 0.000 1.267 161 I HN 0.754 nan 8.210 nan 0.000 0.431 162 E N 6.926 127.009 120.200 -0.194 0.000 2.210 162 E HA 0.434 4.794 4.350 0.016 0.000 0.266 162 E C -1.326 175.271 176.600 -0.006 0.000 0.883 162 E CA -0.753 55.644 56.400 -0.005 0.000 0.761 162 E CB 1.663 31.417 29.700 0.090 0.000 1.156 162 E HN 0.356 nan 8.360 nan 0.000 0.412 163 I N 4.150 124.740 120.570 0.034 0.000 2.342 163 I HA 0.090 4.270 4.170 0.016 0.000 0.291 163 I C 0.109 176.283 176.117 0.096 0.000 1.010 163 I CA -0.454 60.870 61.300 0.040 0.000 1.308 163 I CB 0.628 38.582 38.000 -0.076 0.000 1.400 163 I HN 0.634 nan 8.210 nan 0.000 0.488 164 H N 7.147 126.261 119.070 0.073 0.000 3.109 164 H HA 0.400 4.966 4.556 0.016 0.000 0.266 164 H C 0.166 175.543 175.328 0.082 0.000 1.334 164 H CA -0.385 55.713 56.048 0.083 0.000 1.456 164 H CB 0.581 30.432 29.762 0.148 0.000 1.587 164 H HN 0.636 nan 8.280 nan 0.000 0.500 165 A N 3.824 126.795 122.820 0.252 0.000 2.713 165 A HA 0.628 4.958 4.320 0.016 0.000 0.296 165 A C 0.550 178.193 177.584 0.098 0.000 1.255 165 A CA 0.269 52.380 52.037 0.123 0.000 0.955 165 A CB -0.129 18.869 19.000 -0.003 0.000 1.149 165 A HN 0.658 nan 8.150 nan 0.000 0.538 166 A N -1.362 121.578 122.820 0.201 0.000 2.470 166 A HA 0.682 5.012 4.320 0.016 0.000 0.271 166 A C 0.310 177.976 177.584 0.137 0.000 1.269 166 A CA -0.255 51.768 52.037 -0.024 0.000 0.828 166 A CB -0.001 18.822 19.000 -0.296 0.000 1.374 166 A HN 0.748 nan 8.150 nan 0.000 0.454 167 H N -1.071 118.106 119.070 0.177 0.000 2.690 167 H HA -0.201 4.366 4.556 0.017 0.000 0.309 167 H C 1.272 176.390 175.328 -0.350 0.000 1.138 167 H CA 1.035 57.072 56.048 -0.018 0.000 1.142 167 H CB -1.485 28.261 29.762 -0.026 0.000 1.410 167 H HN 2.207 nan 8.280 nan 0.000 0.409 168 G N -1.574 107.346 108.800 0.201 0.000 2.166 168 G HA2 -0.386 3.584 3.960 0.016 0.000 0.260 168 G HA3 -0.386 3.584 3.960 0.016 0.000 0.260 168 G C 0.182 174.969 174.900 -0.189 0.000 0.986 168 G CA 0.762 45.748 45.100 -0.190 0.000 0.683 168 G HN 0.693 nan 8.290 nan 0.000 0.527 169 Y N -1.573 118.793 120.300 0.109 0.000 2.314 169 Y HA 0.453 5.012 4.550 0.016 0.000 0.359 169 Y C 1.945 177.938 175.900 0.155 0.000 1.360 169 Y CA -0.731 57.407 58.100 0.063 0.000 1.697 169 Y CB -0.001 38.412 38.460 -0.078 0.000 1.630 169 Y HN 0.038 nan 8.280 nan 0.000 0.583 170 L N 0.727 122.202 121.223 0.421 0.000 1.976 170 L HA -0.308 4.041 4.340 0.016 0.000 0.223 170 L C 1.903 179.057 176.870 0.474 0.000 1.081 170 L CA 1.920 56.994 54.840 0.389 0.000 0.784 170 L CB -0.901 41.350 42.059 0.321 0.000 0.896 170 L HN 0.654 nan 8.230 nan 0.000 0.438 171 I N -1.679 119.143 120.570 0.420 0.000 2.208 171 I HA -0.375 3.804 4.170 0.016 0.000 0.245 171 I C 2.518 178.855 176.117 0.366 0.000 1.097 171 I CA 1.789 63.303 61.300 0.356 0.000 1.363 171 I CB -0.663 37.358 38.000 0.035 0.000 1.051 171 I HN 0.495 nan 8.210 nan 0.000 0.413 172 H N 1.104 120.291 119.070 0.194 0.000 2.352 172 H HA -0.200 4.365 4.556 0.015 0.000 0.299 172 H C 2.160 177.590 175.328 0.170 0.000 1.097 172 H CA 1.665 57.808 56.048 0.159 0.000 1.311 172 H CB 0.211 30.042 29.762 0.115 0.000 1.377 172 H HN 0.367 nan 8.280 nan 0.000 0.504 173 E N -0.201 120.125 120.200 0.210 0.000 2.118 173 E HA -0.186 4.174 4.350 0.016 0.000 0.195 173 E C 1.842 178.473 176.600 0.052 0.000 0.992 173 E CA 1.260 57.687 56.400 0.045 0.000 0.804 173 E CB -0.085 29.627 29.700 0.020 0.000 0.741 173 E HN 0.469 nan 8.360 nan 0.000 0.458 174 F N 0.434 120.424 119.950 0.067 0.000 2.206 174 F HA -0.086 4.455 4.527 0.023 0.000 0.298 174 F C 2.009 177.872 175.800 0.104 0.000 1.090 174 F CA 0.836 58.869 58.000 0.055 0.000 1.323 174 F CB -0.097 38.939 39.000 0.059 0.000 1.028 174 F HN -0.028 nan 8.300 nan 0.000 0.492 175 L N -1.320 120.087 121.223 0.307 0.000 2.093 175 L HA -0.129 4.221 4.340 0.016 0.000 0.208 175 L C 1.290 178.321 176.870 0.268 0.000 1.085 175 L CA 0.698 55.662 54.840 0.207 0.000 0.755 175 L CB -0.536 41.589 42.059 0.110 0.000 0.904 175 L HN -0.034 nan 8.230 nan 0.000 0.435 176 S N -0.084 115.768 115.700 0.254 0.000 2.499 176 S HA 0.238 4.717 4.470 0.016 0.000 0.279 176 S C -1.476 173.212 174.600 0.146 0.000 1.219 176 S CA -1.645 56.682 58.200 0.211 0.000 1.062 176 S CB 1.143 64.451 63.200 0.180 0.000 0.978 176 S HN -0.044 nan 8.310 nan 0.000 0.489 177 P HA -0.030 nan 4.420 nan 0.000 0.230 177 P C 1.244 178.655 177.300 0.185 0.000 1.158 177 P CA 0.651 63.846 63.100 0.158 0.000 0.769 177 P CB 0.088 31.864 31.700 0.127 0.000 0.807 178 L N 0.050 121.347 121.223 0.122 0.000 2.156 178 L HA -0.068 4.282 4.340 0.016 0.000 0.208 178 L C 2.333 179.197 176.870 -0.009 0.000 1.095 178 L CA 1.849 56.747 54.840 0.097 0.000 0.770 178 L CB -0.614 41.476 42.059 0.051 0.000 0.914 178 L HN 0.126 nan 8.230 nan 0.000 0.439 179 S N -2.838 112.824 115.700 -0.063 0.000 2.526 179 S HA 0.095 4.575 4.470 0.016 0.000 0.220 179 S C 0.684 175.134 174.600 -0.250 0.000 1.017 179 S CA -0.440 57.648 58.200 -0.187 0.000 0.930 179 S CB 0.029 63.144 63.200 -0.141 0.000 0.856 179 S HN 0.233 nan 8.310 nan 0.000 0.497 180 N N 1.616 120.252 118.700 -0.107 0.000 2.511 180 N HA 0.284 5.034 4.740 0.016 0.000 0.249 180 N C -0.722 174.875 175.510 0.145 0.000 0.971 180 N CA -0.241 52.754 53.050 -0.090 0.000 0.938 180 N CB 0.499 38.954 38.487 -0.054 0.000 1.131 180 N HN 0.415 nan 8.380 nan 0.000 0.505 181 H N 1.582 120.609 119.070 -0.072 0.000 2.592 181 H HA 0.249 4.815 4.556 0.016 0.000 0.279 181 H C 0.035 175.348 175.328 -0.026 0.000 1.089 181 H CA -0.515 55.512 56.048 -0.034 0.000 1.150 181 H CB 1.066 30.808 29.762 -0.033 0.000 1.575 181 H HN 0.246 nan 8.280 nan 0.000 0.547 182 R N 1.089 121.634 120.500 0.076 0.000 2.734 182 R HA -0.002 4.348 4.340 0.016 0.000 0.266 182 R C 0.857 177.198 176.300 0.069 0.000 1.044 182 R CA 0.846 56.980 56.100 0.057 0.000 1.128 182 R CB 0.401 30.732 30.300 0.052 0.000 1.010 182 R HN 0.239 nan 8.270 nan 0.000 0.461 183 T N -3.306 111.282 114.554 0.058 0.000 3.132 183 T HA 0.044 4.404 4.350 0.016 0.000 0.274 183 T C 0.123 174.848 174.700 0.043 0.000 1.011 183 T CA -0.561 61.566 62.100 0.045 0.000 0.899 183 T CB -0.168 68.719 68.868 0.030 0.000 1.089 183 T HN 0.645 nan 8.240 nan 0.000 0.543 184 D N 1.703 122.141 120.400 0.062 0.000 2.530 184 D HA 0.085 4.735 4.640 0.016 0.000 0.282 184 D C 1.428 177.737 176.300 0.016 0.000 1.204 184 D CA -0.545 53.485 54.000 0.049 0.000 1.093 184 D CB 0.309 41.162 40.800 0.087 0.000 1.154 184 D HN 0.355 nan 8.370 nan 0.000 0.593 185 E N -1.095 119.064 120.200 -0.067 0.000 2.401 185 E HA -0.209 4.151 4.350 0.016 0.000 0.199 185 E C 0.711 177.137 176.600 -0.290 0.000 1.023 185 E CA 0.923 57.191 56.400 -0.220 0.000 0.859 185 E CB -0.568 28.910 29.700 -0.369 0.000 0.780 185 E HN 0.519 nan 8.360 nan 0.000 0.523 186 Y N 0.580 120.934 120.300 0.089 0.000 2.524 186 Y HA 0.403 4.953 4.550 0.000 0.000 0.266 186 Y C 0.895 176.894 175.900 0.164 0.000 1.180 186 Y CA -0.128 58.065 58.100 0.155 0.000 1.244 186 Y CB 1.334 39.941 38.460 0.244 0.000 1.125 186 Y HN 0.139 nan 8.280 nan 0.000 0.524 187 G N -2.290 106.626 108.800 0.194 0.000 2.649 187 G HA2 0.469 4.439 3.960 0.016 0.000 0.290 187 G HA3 0.469 4.439 3.960 0.016 0.000 0.290 187 G C 0.355 175.318 174.900 0.104 0.000 1.426 187 G CA -0.248 44.944 45.100 0.153 0.000 0.794 187 G HN 0.217 nan 8.290 nan 0.000 0.483 188 G N -1.160 107.699 108.800 0.097 0.000 2.308 188 G HA2 0.120 4.090 3.960 0.016 0.000 0.221 188 G HA3 0.120 4.090 3.960 0.016 0.000 0.221 188 G C 0.647 175.594 174.900 0.079 0.000 1.032 188 G CA 1.116 46.258 45.100 0.071 0.000 0.623 188 G HN 2.389 nan 8.290 nan 0.000 0.506 189 S N -0.631 115.133 115.700 0.107 0.000 2.607 189 S HA 0.772 5.252 4.470 0.016 0.000 0.273 189 S C -2.107 172.611 174.600 0.197 0.000 1.148 189 S CA -0.434 57.840 58.200 0.124 0.000 0.833 189 S CB 2.426 65.683 63.200 0.096 0.000 1.130 189 S HN -0.056 nan 8.310 nan 0.000 0.470 190 P HA -0.047 nan 4.420 nan 0.000 0.216 190 P C 0.923 178.532 177.300 0.515 0.000 1.150 190 P CA 1.354 64.706 63.100 0.420 0.000 0.837 190 P CB 0.024 31.957 31.700 0.388 0.000 0.786 191 E N -0.828 119.558 120.200 0.310 0.000 2.051 191 E HA -0.167 4.193 4.350 0.016 0.000 0.192 191 E C 1.852 178.508 176.600 0.094 0.000 0.991 191 E CA 1.205 57.615 56.400 0.017 0.000 0.799 191 E CB -0.795 28.832 29.700 -0.122 0.000 0.748 191 E HN 0.200 nan 8.360 nan 0.000 0.449 192 N N 0.202 118.969 118.700 0.113 0.000 2.188 192 N HA -0.059 4.691 4.740 0.016 0.000 0.184 192 N C 1.467 177.105 175.510 0.214 0.000 1.018 192 N CA 0.772 53.885 53.050 0.104 0.000 0.858 192 N CB -0.040 38.490 38.487 0.072 0.000 0.989 192 N HN 0.069 nan 8.380 nan 0.000 0.426 193 R N -0.880 119.780 120.500 0.266 0.000 2.148 193 R HA -0.088 4.262 4.340 0.016 0.000 0.227 193 R C 1.417 177.894 176.300 0.295 0.000 1.103 193 R CA 0.740 57.025 56.100 0.307 0.000 0.983 193 R CB -0.185 30.293 30.300 0.297 0.000 0.874 193 R HN 0.355 nan 8.270 nan 0.000 0.451 194 Y N 0.942 121.318 120.300 0.127 0.000 2.517 194 Y HA 0.031 4.593 4.550 0.020 0.000 0.281 194 Y C 2.273 178.185 175.900 0.019 0.000 1.125 194 Y CA 0.420 58.521 58.100 0.003 0.000 1.283 194 Y CB 0.006 38.540 38.460 0.122 0.000 1.042 194 Y HN -0.171 nan 8.280 nan 0.000 0.547 195 R N -0.428 120.131 120.500 0.097 0.000 2.119 195 R HA -0.266 4.084 4.340 0.016 0.000 0.246 195 R C 2.045 178.375 176.300 0.050 0.000 1.146 195 R CA 2.134 58.253 56.100 0.033 0.000 0.962 195 R CB -0.827 29.490 30.300 0.027 0.000 0.863 195 R HN 0.438 nan 8.270 nan 0.000 0.442 196 F N 1.197 121.113 119.950 -0.057 0.000 2.069 196 F HA -0.244 4.287 4.527 0.005 0.000 0.298 196 F C 1.938 177.481 175.800 -0.429 0.000 1.113 196 F CA 1.589 59.398 58.000 -0.317 0.000 1.214 196 F CB -0.784 37.751 39.000 -0.775 0.000 0.978 196 F HN 0.108 nan 8.300 nan 0.000 0.474 197 L N 0.887 121.768 121.223 -0.570 0.000 2.046 197 L HA -0.131 4.219 4.340 0.016 0.000 0.208 197 L C 2.613 179.071 176.870 -0.687 0.000 1.077 197 L CA 1.952 56.340 54.840 -0.753 0.000 0.747 197 L CB -1.023 40.588 42.059 -0.746 0.000 0.896 197 L HN 0.227 nan 8.230 nan 0.000 0.432 198 R N -0.346 119.711 120.500 -0.738 0.000 2.083 198 R HA -0.193 4.157 4.340 0.016 0.000 0.237 198 R C 2.105 178.261 176.300 -0.241 0.000 1.137 198 R CA 2.023 57.870 56.100 -0.421 0.000 0.951 198 R CB -0.238 29.926 30.300 -0.227 0.000 0.851 198 R HN 0.554 nan 8.270 nan 0.000 0.434 199 E N 0.149 120.218 120.200 -0.218 0.000 2.106 199 E HA -0.164 4.196 4.350 0.016 0.000 0.192 199 E C 2.094 178.570 176.600 -0.205 0.000 0.984 199 E CA 1.294 57.609 56.400 -0.141 0.000 0.806 199 E CB -0.078 29.599 29.700 -0.038 0.000 0.750 199 E HN 0.437 nan 8.360 nan 0.000 0.458 200 I N 1.045 121.385 120.570 -0.384 0.000 2.226 200 I HA -0.273 3.907 4.170 0.016 0.000 0.245 200 I C 2.360 178.321 176.117 -0.260 0.000 1.100 200 I CA 1.079 62.120 61.300 -0.432 0.000 1.374 200 I CB -0.205 37.288 38.000 -0.844 0.000 1.057 200 I HN 0.106 nan 8.210 nan 0.000 0.413 201 I N 0.528 120.954 120.570 -0.241 0.000 2.179 201 I HA -0.300 3.880 4.170 0.016 0.000 0.242 201 I C 2.132 178.219 176.117 -0.050 0.000 1.088 201 I CA 1.394 62.625 61.300 -0.115 0.000 1.357 201 I CB -0.508 37.443 38.000 -0.082 0.000 1.051 201 I HN 0.224 nan 8.210 nan 0.000 0.409 202 D N 0.632 120.997 120.400 -0.059 0.000 2.117 202 D HA -0.170 4.480 4.640 0.016 0.000 0.197 202 D C 2.167 178.460 176.300 -0.011 0.000 0.987 202 D CA 1.119 55.105 54.000 -0.024 0.000 0.829 202 D CB -0.207 40.576 40.800 -0.028 0.000 0.961 202 D HN 0.290 nan 8.370 nan 0.000 0.460 203 E N 0.390 120.573 120.200 -0.027 0.000 2.072 203 E HA -0.074 4.286 4.350 0.016 0.000 0.191 203 E C 2.434 179.048 176.600 0.025 0.000 0.985 203 E CA 0.206 56.605 56.400 -0.003 0.000 0.801 203 E CB -0.251 29.442 29.700 -0.012 0.000 0.750 203 E HN 0.136 nan 8.360 nan 0.000 0.452 204 V N 1.952 121.880 119.914 0.022 0.000 2.407 204 V HA -0.211 3.919 4.120 0.016 0.000 0.248 204 V C 2.231 178.405 176.094 0.132 0.000 1.055 204 V CA 1.395 63.738 62.300 0.071 0.000 1.049 204 V CB -0.328 31.527 31.823 0.053 0.000 0.662 204 V HN 0.139 nan 8.190 nan 0.000 0.455 205 K N -0.250 120.207 120.400 0.096 0.000 2.280 205 K HA -0.140 4.190 4.320 0.016 0.000 0.202 205 K C 2.093 178.731 176.600 0.065 0.000 1.047 205 K CA 0.907 57.246 56.287 0.087 0.000 0.942 205 K CB -0.265 32.263 32.500 0.048 0.000 0.739 205 K HN 0.465 nan 8.250 nan 0.000 0.457 206 Q N 0.034 119.869 119.800 0.058 0.000 2.297 206 Q HA -0.056 4.294 4.340 0.016 0.000 0.204 206 Q C 1.886 177.923 176.000 0.061 0.000 0.962 206 Q CA 1.041 56.871 55.803 0.045 0.000 0.879 206 Q CB 0.199 28.958 28.738 0.034 0.000 0.947 206 Q HN 0.328 nan 8.270 nan 0.000 0.462 207 V N -5.586 114.389 119.914 0.102 0.000 3.432 207 V HA 0.332 4.461 4.120 0.016 0.000 0.298 207 V C 0.014 176.249 176.094 0.234 0.000 1.464 207 V CA -0.478 61.899 62.300 0.128 0.000 1.046 207 V CB 0.538 32.427 31.823 0.110 0.000 0.887 207 V HN 0.287 nan 8.190 nan 0.000 0.441 208 W N 3.096 124.391 121.300 -0.008 0.000 3.036 208 W HA 0.460 5.126 4.660 0.011 0.000 0.337 208 W C -1.144 175.369 176.519 -0.009 0.000 1.055 208 W CA -0.077 57.261 57.345 -0.011 0.000 1.248 208 W CB 2.369 31.817 29.460 -0.020 0.000 1.335 208 W HN 0.391 nan 8.180 nan 0.000 0.446 209 D N 2.667 122.732 120.400 -0.559 0.000 2.440 209 D HA 0.204 4.854 4.640 0.016 0.000 0.216 209 D C 0.863 176.712 176.300 -0.750 0.000 1.150 209 D CA -0.070 53.635 54.000 -0.492 0.000 0.832 209 D CB 0.292 40.932 40.800 -0.267 0.000 0.992 209 D HN 0.296 nan 8.370 nan 0.000 0.502 210 G N 0.532 108.354 108.800 -1.630 0.000 2.535 210 G HA2 0.431 4.401 3.960 0.016 0.000 0.282 210 G HA3 0.431 4.401 3.960 0.016 0.000 0.282 210 G C -2.530 172.109 174.900 -0.435 0.000 1.350 210 G CA -1.450 42.926 45.100 -1.207 0.000 1.039 210 G HN -0.038 nan 8.290 nan 0.000 0.509 211 P HA 0.139 nan 4.420 nan 0.000 0.261 211 P C -0.688 176.811 177.300 0.331 0.000 1.173 211 P CA 0.187 63.379 63.100 0.153 0.000 0.760 211 P CB 0.635 32.383 31.700 0.081 0.000 0.783 212 L N 5.621 127.038 121.223 0.322 0.000 2.372 212 L HA 0.559 4.909 4.340 0.016 0.000 0.274 212 L C -1.446 175.706 176.870 0.471 0.000 0.988 212 L CA -0.377 54.665 54.840 0.337 0.000 0.833 212 L CB 0.352 42.592 42.059 0.302 0.000 1.236 212 L HN 0.082 nan 8.230 nan 0.000 0.410 213 F N 4.152 124.163 119.950 0.102 0.000 2.483 213 F HA 0.759 5.295 4.527 0.016 0.000 0.329 213 F C -0.017 175.797 175.800 0.024 0.000 1.064 213 F CA -1.313 56.729 58.000 0.070 0.000 0.986 213 F CB 2.153 41.208 39.000 0.092 0.000 1.218 213 F HN 0.090 nan 8.300 nan 0.000 0.484 214 V N 2.260 122.280 119.914 0.177 0.000 2.612 214 V HA 0.396 4.526 4.120 0.016 0.000 0.301 214 V C -0.397 175.692 176.094 -0.010 0.000 1.059 214 V CA -1.008 61.332 62.300 0.067 0.000 0.886 214 V CB 2.035 33.885 31.823 0.045 0.000 1.007 214 V HN 0.687 nan 8.190 nan 0.000 0.426 215 R N 3.990 124.466 120.500 -0.041 0.000 2.297 215 R HA 0.784 5.134 4.340 0.016 0.000 0.308 215 R C -0.701 175.524 176.300 -0.125 0.000 1.029 215 R CA -0.274 55.741 56.100 -0.142 0.000 0.929 215 R CB 1.589 31.751 30.300 -0.230 0.000 1.046 215 R HN 0.683 nan 8.270 nan 0.000 0.461 216 V N 0.267 120.071 119.914 -0.184 0.000 3.074 216 V HA 0.581 4.711 4.120 0.016 0.000 0.314 216 V C -0.576 175.303 176.094 -0.358 0.000 1.117 216 V CA -0.893 61.279 62.300 -0.213 0.000 1.014 216 V CB 2.234 33.979 31.823 -0.131 0.000 1.057 216 V HN 0.691 nan 8.190 nan 0.000 0.438 217 S N 1.600 117.009 115.700 -0.485 0.000 2.434 217 S HA 0.594 5.074 4.470 0.016 0.000 0.318 217 S C 1.133 175.231 174.600 -0.837 0.000 1.062 217 S CA 0.139 58.060 58.200 -0.464 0.000 1.116 217 S CB 0.844 63.837 63.200 -0.344 0.000 0.977 217 S HN 1.361 nan 8.310 nan 0.000 0.480 218 A N 2.804 125.023 122.820 -1.002 0.000 2.225 218 A HA 0.160 4.490 4.320 0.016 0.000 0.215 218 A C 1.094 177.991 177.584 -1.146 0.000 1.164 218 A CA 0.697 51.899 52.037 -1.391 0.000 0.710 218 A CB -0.004 18.157 19.000 -1.400 0.000 0.780 218 A HN 0.594 nan 8.150 nan 0.000 0.473 219 S N -2.161 113.013 115.700 -0.877 0.000 2.543 219 S HA 0.417 4.897 4.470 0.016 0.000 0.274 219 S C -1.021 173.369 174.600 -0.349 0.000 1.149 219 S CA -0.599 57.232 58.200 -0.615 0.000 0.866 219 S CB 1.121 63.747 63.200 -0.958 0.000 1.111 219 S HN 0.154 nan 8.310 nan 0.000 0.457 220 D N 1.413 121.750 120.400 -0.104 0.000 2.360 220 D HA 0.172 4.822 4.640 0.016 0.000 0.210 220 D C -0.196 176.232 176.300 0.213 0.000 1.047 220 D CA 0.368 54.445 54.000 0.127 0.000 0.854 220 D CB -0.178 40.720 40.800 0.164 0.000 0.936 220 D HN 0.670 nan 8.370 nan 0.000 0.514 221 Y N 0.152 120.521 120.300 0.115 0.000 3.721 221 Y HA -0.279 4.282 4.550 0.017 0.000 0.218 221 Y C -0.041 175.916 175.900 0.096 0.000 1.188 221 Y CA 0.555 58.726 58.100 0.119 0.000 1.607 221 Y CB -2.332 36.209 38.460 0.134 0.000 1.496 221 Y HN -0.157 nan 8.280 nan 0.000 0.626 222 T N -0.746 113.915 114.554 0.177 0.000 2.916 222 T HA 0.287 4.646 4.350 0.016 0.000 0.298 222 T C -0.716 174.038 174.700 0.092 0.000 1.031 222 T CA -1.007 61.171 62.100 0.130 0.000 0.993 222 T CB 1.841 70.776 68.868 0.112 0.000 1.045 222 T HN 0.115 nan 8.240 nan 0.000 0.454 223 D N 1.630 122.076 120.400 0.077 0.000 2.493 223 D HA 0.191 4.841 4.640 0.016 0.000 0.240 223 D C 0.454 176.786 176.300 0.054 0.000 1.142 223 D CA 0.702 54.738 54.000 0.059 0.000 0.872 223 D CB 0.395 41.225 40.800 0.050 0.000 1.173 223 D HN 0.489 nan 8.370 nan 0.000 0.467 224 K N 0.618 121.046 120.400 0.047 0.000 3.553 224 K HA -0.092 4.238 4.320 0.016 0.000 0.303 224 K C 0.447 177.083 176.600 0.060 0.000 1.327 224 K CA 1.224 57.539 56.287 0.046 0.000 0.983 224 K CB -1.674 30.852 32.500 0.044 0.000 1.275 224 K HN 0.538 nan 8.250 nan 0.000 0.453 225 G N -0.279 108.561 108.800 0.067 0.000 2.532 225 G HA2 0.611 4.581 3.960 0.016 0.000 0.291 225 G HA3 0.611 4.581 3.960 0.016 0.000 0.291 225 G C -0.295 174.654 174.900 0.081 0.000 1.349 225 G CA -0.866 44.286 45.100 0.086 0.000 1.038 225 G HN 0.053 nan 8.290 nan 0.000 0.518 226 L N 0.526 121.820 121.223 0.118 0.000 2.417 226 L HA 0.373 4.723 4.340 0.016 0.000 0.268 226 L C -0.055 176.848 176.870 0.054 0.000 1.158 226 L CA -0.510 54.390 54.840 0.101 0.000 0.819 226 L CB 1.071 43.258 42.059 0.214 0.000 1.112 226 L HN 0.753 nan 8.230 nan 0.000 0.458 227 D N 0.585 120.992 120.400 0.011 0.000 2.714 227 D HA 0.207 4.857 4.640 0.016 0.000 0.278 227 D C 0.546 176.841 176.300 -0.007 0.000 1.102 227 D CA -0.793 53.192 54.000 -0.026 0.000 1.108 227 D CB 0.921 41.709 40.800 -0.019 0.000 1.444 227 D HN 0.264 nan 8.370 nan 0.000 0.568 228 I N 0.542 121.099 120.570 -0.022 0.000 2.335 228 I HA -0.122 4.057 4.170 0.016 0.000 0.251 228 I C 2.002 178.096 176.117 -0.038 0.000 1.129 228 I CA 1.922 63.224 61.300 0.004 0.000 1.402 228 I CB -0.820 37.265 38.000 0.142 0.000 1.069 228 I HN 0.570 nan 8.210 nan 0.000 0.424 229 A N -0.161 122.616 122.820 -0.073 0.000 1.902 229 A HA -0.226 4.104 4.320 0.016 0.000 0.217 229 A C 2.054 179.472 177.584 -0.277 0.000 1.181 229 A CA 2.057 54.010 52.037 -0.140 0.000 0.623 229 A CB -0.862 18.068 19.000 -0.116 0.000 0.818 229 A HN 0.512 nan 8.150 nan 0.000 0.443 230 D N -0.930 119.270 120.400 -0.333 0.000 2.117 230 D HA -0.140 4.510 4.640 0.016 0.000 0.197 230 D C 1.634 177.305 176.300 -1.048 0.000 0.987 230 D CA 1.278 54.872 54.000 -0.676 0.000 0.829 230 D CB -0.470 39.992 40.800 -0.564 0.000 0.961 230 D HN 0.597 nan 8.370 nan 0.000 0.460 231 H N 0.244 119.025 119.070 -0.482 0.000 2.462 231 H HA 0.065 4.631 4.556 0.016 0.000 0.292 231 H C 2.377 177.557 175.328 -0.247 0.000 1.049 231 H CA 0.315 56.204 56.048 -0.264 0.000 1.334 231 H CB 0.334 30.027 29.762 -0.115 0.000 1.404 231 H HN 0.201 nan 8.280 nan 0.000 0.544 232 I N 0.139 120.594 120.570 -0.192 0.000 2.315 232 I HA -0.139 4.041 4.170 0.016 0.000 0.248 232 I C 2.736 178.659 176.117 -0.323 0.000 1.117 232 I CA 0.978 62.169 61.300 -0.181 0.000 1.404 232 I CB -0.251 37.658 38.000 -0.152 0.000 1.071 232 I HN 0.199 nan 8.210 nan 0.000 0.419 233 G N 0.826 109.302 108.800 -0.539 0.000 2.404 233 G HA2 -0.226 3.744 3.960 0.016 0.000 0.215 233 G HA3 -0.226 3.744 3.960 0.016 0.000 0.215 233 G C 1.401 175.723 174.900 -0.964 0.000 1.174 233 G CA 0.446 45.057 45.100 -0.815 0.000 0.780 233 G HN 0.183 nan 8.290 nan 0.000 0.537 234 F N 1.926 121.483 119.950 -0.656 0.000 2.171 234 F HA 0.072 4.611 4.527 0.020 0.000 0.300 234 F C 3.021 178.692 175.800 -0.215 0.000 1.090 234 F CA 0.250 57.975 58.000 -0.459 0.000 1.293 234 F CB -1.015 37.916 39.000 -0.115 0.000 1.013 234 F HN 0.256 nan 8.300 nan 0.000 0.486 235 A N 0.034 122.868 122.820 0.023 0.000 1.933 235 A HA -0.213 4.117 4.320 0.016 0.000 0.218 235 A C 2.280 179.862 177.584 -0.003 0.000 1.175 235 A CA 1.652 53.713 52.037 0.039 0.000 0.628 235 A CB -0.660 18.342 19.000 0.004 0.000 0.814 235 A HN 0.349 nan 8.150 nan 0.000 0.444 236 K N -1.405 118.917 120.400 -0.129 0.000 2.057 236 K HA -0.114 4.215 4.320 0.016 0.000 0.207 236 K C 0.525 177.155 176.600 0.051 0.000 1.049 236 K CA 0.741 56.970 56.287 -0.098 0.000 0.931 236 K CB -0.167 32.198 32.500 -0.224 0.000 0.714 236 K HN 0.585 nan 8.250 nan 0.000 0.440 240 E N 1.046 121.320 120.200 0.123 0.000 2.160 240 E HA -0.159 4.201 4.350 0.016 0.000 0.195 240 E C 1.274 177.932 176.600 0.097 0.000 0.991 240 E CA 1.409 57.874 56.400 0.108 0.000 0.810 240 E CB 0.023 29.802 29.700 0.132 0.000 0.742 240 E HN 0.392 nan 8.360 nan 0.000 0.466 241 Q N -0.773 119.100 119.800 0.123 0.000 2.451 241 Q HA 0.029 4.379 4.340 0.016 0.000 0.206 241 Q C 0.858 176.907 176.000 0.081 0.000 0.947 241 Q CA 0.504 56.367 55.803 0.101 0.000 0.937 241 Q CB 0.731 29.545 28.738 0.127 0.000 1.025 241 Q HN 0.430 nan 8.270 nan 0.000 0.511 242 G N 0.374 109.224 108.800 0.083 0.000 2.144 242 G HA2 -0.217 3.753 3.960 0.016 0.000 0.218 242 G HA3 -0.217 3.753 3.960 0.016 0.000 0.218 242 G C 0.099 175.053 174.900 0.091 0.000 0.988 242 G CA -0.149 44.994 45.100 0.072 0.000 0.659 242 G HN 0.188 nan 8.290 nan 0.000 0.522 243 V N 1.429 121.408 119.914 0.109 0.000 2.655 243 V HA 0.170 4.300 4.120 0.016 0.000 0.300 243 V C 1.321 177.490 176.094 0.126 0.000 1.044 243 V CA 0.777 63.155 62.300 0.130 0.000 1.095 243 V CB 1.238 33.137 31.823 0.127 0.000 0.952 243 V HN 0.357 nan 8.190 nan 0.000 0.485 244 D N 3.186 123.692 120.400 0.175 0.000 2.271 244 D HA 0.157 4.807 4.640 0.016 0.000 0.206 244 D C 0.269 176.621 176.300 0.088 0.000 0.967 244 D CA 0.823 54.921 54.000 0.163 0.000 0.867 244 D CB 0.991 41.943 40.800 0.253 0.000 0.960 244 D HN 0.373 nan 8.370 nan 0.000 0.509 245 L N 0.219 121.462 121.223 0.033 0.000 2.545 245 L HA 0.375 4.725 4.340 0.016 0.000 0.258 245 L C -1.937 174.811 176.870 -0.203 0.000 0.942 245 L CA -0.578 54.141 54.840 -0.202 0.000 0.855 245 L CB 2.586 44.285 42.059 -0.600 0.000 1.374 245 L HN -0.286 nan 8.230 nan 0.000 0.411 246 I N 3.274 123.734 120.570 -0.184 0.000 2.362 246 I HA 0.274 4.454 4.170 0.016 0.000 0.289 246 I C -0.857 175.103 176.117 -0.261 0.000 0.994 246 I CA -0.434 60.774 61.300 -0.152 0.000 1.158 246 I CB 1.548 39.506 38.000 -0.070 0.000 1.315 246 I HN 0.532 nan 8.210 nan 0.000 0.451 247 D N 6.621 126.831 120.400 -0.316 0.000 2.352 247 D HA 0.139 4.789 4.640 0.016 0.000 0.245 247 D C -0.712 175.363 176.300 -0.375 0.000 1.224 247 D CA -0.231 53.458 54.000 -0.519 0.000 0.879 247 D CB 0.707 41.209 40.800 -0.495 0.000 1.057 247 D HN 0.406 nan 8.370 nan 0.000 0.491 248 C N 4.139 123.235 119.300 -0.340 0.000 2.158 248 C HA 0.426 4.896 4.460 0.016 0.000 0.350 248 C C 1.024 175.911 174.990 -0.173 0.000 1.064 248 C CA -0.588 58.297 59.018 -0.221 0.000 1.507 248 C CB -1.187 26.485 27.740 -0.113 0.000 1.934 248 C HN 0.558 nan 8.230 nan 0.000 0.479 249 S N 2.021 117.612 115.700 -0.181 0.000 2.618 249 S HA 0.881 5.361 4.470 0.016 0.000 0.284 249 S C 0.040 174.583 174.600 -0.094 0.000 1.102 249 S CA 0.028 58.195 58.200 -0.054 0.000 0.984 249 S CB 1.273 64.534 63.200 0.101 0.000 1.280 249 S HN 1.008 nan 8.310 nan 0.000 0.525 250 S N -1.271 114.472 115.700 0.071 0.000 2.615 250 S HA 0.648 5.128 4.470 0.016 0.000 0.268 250 S C 0.103 174.887 174.600 0.306 0.000 1.146 250 S CA -0.101 58.123 58.200 0.041 0.000 0.818 250 S CB 0.287 63.546 63.200 0.098 0.000 1.111 250 S HN 2.225 nan 8.310 nan 0.000 0.465 251 G N 0.940 109.953 108.800 0.354 0.000 2.692 251 G HA2 0.292 4.262 3.960 0.016 0.000 0.248 251 G HA3 0.292 4.262 3.960 0.016 0.000 0.248 251 G C 0.713 175.824 174.900 0.351 0.000 1.340 251 G CA 1.498 46.862 45.100 0.439 0.000 0.896 251 G HN 2.629 nan 8.290 nan 0.000 0.570 252 A N -3.458 119.518 122.820 0.261 0.000 3.384 252 A HA -0.080 4.250 4.320 0.016 0.000 0.260 252 A C 1.848 179.523 177.584 0.152 0.000 1.168 252 A CA 1.892 54.032 52.037 0.171 0.000 1.253 252 A CB -1.724 17.314 19.000 0.063 0.000 1.122 252 A HN 2.409 nan 8.150 nan 0.000 0.934 253 L N -0.287 121.017 121.223 0.135 0.000 2.072 253 L HA 0.337 4.686 4.340 0.016 0.000 0.205 253 L C 1.008 177.948 176.870 0.116 0.000 1.079 253 L CA 2.667 57.472 54.840 -0.057 0.000 0.752 253 L CB 0.247 42.145 42.059 -0.269 0.000 0.906 253 L HN 1.300 nan 8.230 nan 0.000 0.436 254 V N -5.084 114.865 119.914 0.059 0.000 3.188 254 V HA 0.429 4.559 4.120 0.016 0.000 0.305 254 V C -0.561 175.445 176.094 -0.147 0.000 1.232 254 V CA -1.173 61.005 62.300 -0.204 0.000 1.043 254 V CB 1.009 32.730 31.823 -0.171 0.000 1.068 254 V HN 0.083 nan 8.190 nan 0.000 0.439 255 H N 1.466 120.431 119.070 -0.174 0.000 2.928 255 H HA 0.698 5.265 4.556 0.017 0.000 0.338 255 H C 0.384 175.709 175.328 -0.004 0.000 1.047 255 H CA 1.105 57.121 56.048 -0.053 0.000 1.435 255 H CB 1.262 30.960 29.762 -0.107 0.000 1.428 255 H HN 1.238 nan 8.280 nan 0.000 0.590 256 A N 2.973 125.886 122.820 0.155 0.000 2.612 256 A HA 0.273 4.603 4.320 0.016 0.000 0.293 256 A C -1.044 176.565 177.584 0.043 0.000 1.075 256 A CA -0.922 51.177 52.037 0.104 0.000 0.680 256 A CB 1.478 20.571 19.000 0.154 0.000 1.279 256 A HN 0.550 nan 8.150 nan 0.000 0.411 257 D N 1.404 121.817 120.400 0.022 0.000 2.339 257 D HA 0.497 5.147 4.640 0.016 0.000 0.241 257 D C -0.622 175.621 176.300 -0.096 0.000 1.183 257 D CA 0.671 54.659 54.000 -0.020 0.000 0.859 257 D CB 0.673 41.476 40.800 0.005 0.000 1.067 257 D HN 0.395 nan 8.370 nan 0.000 0.484 258 I N 2.127 122.596 120.570 -0.168 0.000 2.406 258 I HA 0.174 4.354 4.170 0.016 0.000 0.290 258 I C 0.591 176.596 176.117 -0.185 0.000 0.999 258 I CA -0.726 60.381 61.300 -0.322 0.000 1.124 258 I CB 1.711 39.434 38.000 -0.463 0.000 1.289 258 I HN 0.127 nan 8.210 nan 0.000 0.441 259 N N 6.314 124.959 118.700 -0.093 0.000 2.415 259 N HA 0.250 5.000 4.740 0.016 0.000 0.250 259 N C -1.053 174.420 175.510 -0.062 0.000 1.127 259 N CA -0.339 52.723 53.050 0.021 0.000 0.945 259 N CB 0.746 39.335 38.487 0.170 0.000 1.196 259 N HN 0.289 nan 8.380 nan 0.000 0.499 260 V N 5.060 124.823 119.914 -0.252 0.000 2.481 260 V HA 0.603 4.733 4.120 0.016 0.000 0.286 260 V C -0.250 175.673 176.094 -0.285 0.000 1.042 260 V CA -0.389 61.475 62.300 -0.728 0.000 0.928 260 V CB 0.445 31.802 31.823 -0.778 0.000 0.986 260 V HN 0.610 nan 8.190 nan 0.000 0.462 261 F N 2.786 122.540 119.950 -0.327 0.000 2.807 261 F HA 0.705 5.242 4.527 0.017 0.000 0.316 261 F C -3.279 172.565 175.800 0.074 0.000 1.162 261 F CA -3.030 54.925 58.000 -0.075 0.000 0.910 261 F CB 0.845 39.834 39.000 -0.020 0.000 1.314 261 F HN 0.224 nan 8.300 nan 0.000 0.454 262 P HA 0.265 nan 4.420 nan 0.000 0.260 262 P C 0.585 178.047 177.300 0.270 0.000 1.185 262 P CA 1.891 65.134 63.100 0.238 0.000 0.763 262 P CB 0.423 32.245 31.700 0.204 0.000 0.776 263 G N 3.342 112.223 108.800 0.135 0.000 2.160 263 G HA2 -0.331 3.639 3.960 0.016 0.000 0.251 263 G HA3 -0.331 3.639 3.960 0.016 0.000 0.251 263 G C 0.664 175.505 174.900 -0.097 0.000 1.008 263 G CA 0.447 45.580 45.100 0.055 0.000 0.724 263 G HN 0.688 nan 8.290 nan 0.000 0.514 264 Y N -1.394 118.522 120.300 -0.640 0.000 2.569 264 Y HA 0.192 4.752 4.550 0.017 0.000 0.293 264 Y C 2.025 177.640 175.900 -0.476 0.000 1.144 264 Y CA 1.551 58.992 58.100 -1.100 0.000 1.321 264 Y CB 0.117 37.642 38.460 -1.557 0.000 0.982 264 Y HN 0.420 nan 8.280 nan 0.000 0.558 265 Q N -0.269 119.109 119.800 -0.703 0.000 2.189 265 Q HA 0.149 4.499 4.340 0.016 0.000 0.223 265 Q C 1.706 177.504 176.000 -0.337 0.000 0.828 265 Q CA 0.031 55.517 55.803 -0.528 0.000 0.967 265 Q CB 0.857 29.344 28.738 -0.418 0.000 1.139 265 Q HN 0.424 nan 8.270 nan 0.000 0.497 266 V N 0.913 120.667 119.914 -0.265 0.000 2.490 266 V HA -0.270 3.860 4.120 0.016 0.000 0.250 266 V C 2.386 178.384 176.094 -0.159 0.000 1.061 266 V CA 2.259 64.472 62.300 -0.146 0.000 1.064 266 V CB -0.551 31.233 31.823 -0.066 0.000 0.670 266 V HN 0.486 nan 8.190 nan 0.000 0.461 267 S N 0.083 115.619 115.700 -0.273 0.000 2.399 267 S HA -0.207 4.273 4.470 0.016 0.000 0.231 267 S C 1.928 176.430 174.600 -0.164 0.000 1.022 267 S CA 1.529 59.588 58.200 -0.234 0.000 0.983 267 S CB -0.880 62.145 63.200 -0.292 0.000 0.803 267 S HN 0.575 nan 8.310 nan 0.000 0.480 268 F N 2.351 122.257 119.950 -0.073 0.000 2.102 268 F HA 0.022 4.560 4.527 0.018 0.000 0.298 268 F C 3.062 178.803 175.800 -0.099 0.000 1.105 268 F CA 0.602 58.542 58.000 -0.101 0.000 1.239 268 F CB -0.664 38.246 39.000 -0.151 0.000 0.991 268 F HN 0.333 nan 8.300 nan 0.000 0.474 269 A N 0.800 123.663 122.820 0.072 0.000 1.902 269 A HA -0.238 4.092 4.320 0.016 0.000 0.217 269 A C 2.093 179.672 177.584 -0.009 0.000 1.181 269 A CA 1.910 53.945 52.037 -0.003 0.000 0.623 269 A CB -0.905 18.071 19.000 -0.041 0.000 0.818 269 A HN 0.591 nan 8.150 nan 0.000 0.443 270 E N -0.055 120.138 120.200 -0.013 0.000 2.152 270 E HA -0.158 4.202 4.350 0.016 0.000 0.192 270 E C 1.805 178.401 176.600 -0.006 0.000 0.983 270 E CA 1.173 57.565 56.400 -0.013 0.000 0.818 270 E CB -0.269 29.421 29.700 -0.018 0.000 0.758 270 E HN 0.578 nan 8.360 nan 0.000 0.467 271 K N 0.617 121.020 120.400 0.005 0.000 2.062 271 K HA 0.001 4.331 4.320 0.016 0.000 0.205 271 K C 2.189 178.789 176.600 -0.001 0.000 1.051 271 K CA 1.249 57.541 56.287 0.007 0.000 0.941 271 K CB -0.062 32.455 32.500 0.029 0.000 0.719 271 K HN 0.176 nan 8.250 nan 0.000 0.440 272 I N 0.639 121.212 120.570 0.005 0.000 2.315 272 I HA -0.243 3.937 4.170 0.016 0.000 0.248 272 I C 2.661 178.767 176.117 -0.018 0.000 1.117 272 I CA 0.926 62.219 61.300 -0.011 0.000 1.404 272 I CB -0.160 37.836 38.000 -0.007 0.000 1.071 272 I HN 0.147 nan 8.210 nan 0.000 0.419 273 R N 0.916 121.406 120.500 -0.016 0.000 2.073 273 R HA -0.254 4.096 4.340 0.016 0.000 0.234 273 R C 2.266 178.557 176.300 -0.015 0.000 1.134 273 R CA 2.045 58.135 56.100 -0.017 0.000 0.952 273 R CB -0.079 30.210 30.300 -0.017 0.000 0.850 273 R HN 0.219 nan 8.270 nan 0.000 0.433 274 E N 0.448 120.639 120.200 -0.014 0.000 2.028 274 E HA -0.164 4.196 4.350 0.016 0.000 0.190 274 E C 1.858 178.446 176.600 -0.019 0.000 0.984 274 E CA 1.700 58.092 56.400 -0.014 0.000 0.800 274 E CB -0.016 29.676 29.700 -0.012 0.000 0.758 274 E HN 0.432 nan 8.360 nan 0.000 0.448 275 Q N -0.842 118.943 119.800 -0.026 0.000 2.245 275 Q HA 0.150 4.500 4.340 0.016 0.000 0.201 275 Q C 1.477 177.449 176.000 -0.046 0.000 0.955 275 Q CA 1.046 56.826 55.803 -0.038 0.000 0.870 275 Q CB 0.240 28.950 28.738 -0.047 0.000 0.945 275 Q HN 0.345 nan 8.270 nan 0.000 0.461 276 A N 0.470 123.265 122.820 -0.042 0.000 2.390 276 A HA 0.099 4.429 4.320 0.016 0.000 0.232 276 A C -0.020 177.552 177.584 -0.021 0.000 1.233 276 A CA 0.217 52.228 52.037 -0.043 0.000 0.907 276 A CB 0.146 19.118 19.000 -0.047 0.000 0.967 276 A HN 0.355 nan 8.150 nan 0.000 0.512 280 T N -0.752 113.752 114.554 -0.083 0.000 2.896 280 T HA 0.845 5.205 4.350 0.016 0.000 0.297 280 T C 0.086 174.715 174.700 -0.120 0.000 1.108 280 T CA -0.192 61.836 62.100 -0.121 0.000 1.004 280 T CB 1.857 70.673 68.868 -0.087 0.000 1.159 280 T HN 1.993 nan 8.240 nan 0.000 0.499 281 G N 0.012 108.686 108.800 -0.211 0.000 2.416 281 G HA2 0.666 4.635 3.960 0.016 0.000 0.324 281 G HA3 0.666 4.635 3.960 0.016 0.000 0.324 281 G C -0.441 174.317 174.900 -0.238 0.000 1.194 281 G CA -0.816 44.171 45.100 -0.189 0.000 0.922 281 G HN 1.090 nan 8.290 nan 0.000 0.467 282 A N 1.379 124.170 122.820 -0.048 0.000 2.306 282 A HA 0.834 5.164 4.320 0.016 0.000 0.314 282 A C -0.541 177.036 177.584 -0.012 0.000 1.164 282 A CA -0.753 51.253 52.037 -0.053 0.000 0.822 282 A CB 1.776 20.774 19.000 -0.004 0.000 1.130 282 A HN 1.591 nan 8.150 nan 0.000 0.496 283 V N 1.189 121.063 119.914 -0.067 0.000 3.120 283 V HA 0.836 4.966 4.120 0.016 0.000 0.303 283 V C 0.048 176.099 176.094 -0.072 0.000 1.238 283 V CA 0.979 63.273 62.300 -0.009 0.000 1.008 283 V CB 1.945 33.761 31.823 -0.012 0.000 1.064 283 V HN 2.631 nan 8.190 nan 0.000 0.434 287 T N -0.901 113.668 114.554 0.026 0.000 3.058 287 T HA 0.268 4.628 4.350 0.016 0.000 0.278 287 T C -0.192 174.633 174.700 0.209 0.000 0.974 287 T CA -0.159 61.938 62.100 -0.006 0.000 0.893 287 T CB 0.106 68.988 68.868 0.023 0.000 1.138 287 T HN 0.669 nan 8.240 nan 0.000 0.529 288 D N -0.562 120.023 120.400 0.308 0.000 2.583 288 D HA 0.334 4.984 4.640 0.016 0.000 0.248 288 D C 0.967 177.464 176.300 0.329 0.000 1.209 288 D CA -0.633 53.596 54.000 0.383 0.000 0.848 288 D CB 1.338 42.260 40.800 0.203 0.000 1.431 288 D HN -0.005 nan 8.370 nan 0.000 0.436 289 G N 0.519 109.423 108.800 0.174 0.000 2.432 289 G HA2 -0.136 3.833 3.960 0.016 0.000 0.219 289 G HA3 -0.136 3.833 3.960 0.016 0.000 0.219 289 G C 0.783 175.735 174.900 0.087 0.000 1.135 289 G CA 0.629 45.778 45.100 0.082 0.000 0.767 289 G HN 0.467 nan 8.290 nan 0.000 0.550 293 E N 1.025 121.240 120.200 0.025 0.000 2.106 293 E HA -0.165 4.195 4.350 0.016 0.000 0.192 293 E C 1.779 178.392 176.600 0.022 0.000 0.984 293 E CA 1.695 58.102 56.400 0.012 0.000 0.806 293 E CB -0.071 29.644 29.700 0.025 0.000 0.750 293 E HN 0.502 nan 8.360 nan 0.000 0.458 294 E N 0.557 120.777 120.200 0.033 0.000 2.077 294 E HA -0.187 4.173 4.350 0.016 0.000 0.193 294 E C 2.137 178.753 176.600 0.027 0.000 0.989 294 E CA 1.317 57.736 56.400 0.031 0.000 0.800 294 E CB -0.253 29.470 29.700 0.038 0.000 0.746 294 E HN 0.441 nan 8.360 nan 0.000 0.452 295 I N 0.767 121.355 120.570 0.030 0.000 2.226 295 I HA -0.305 3.875 4.170 0.016 0.000 0.245 295 I C 2.596 178.723 176.117 0.017 0.000 1.100 295 I CA 0.856 62.170 61.300 0.024 0.000 1.374 295 I CB -0.240 37.778 38.000 0.031 0.000 1.057 295 I HN 0.116 nan 8.210 nan 0.000 0.413 296 L N -0.286 120.946 121.223 0.015 0.000 2.044 296 L HA -0.187 4.163 4.340 0.016 0.000 0.205 296 L C 2.726 179.601 176.870 0.010 0.000 1.075 296 L CA 1.133 55.979 54.840 0.009 0.000 0.747 296 L CB -0.703 41.355 42.059 -0.001 0.000 0.903 296 L HN 0.285 nan 8.230 nan 0.000 0.435 297 Q N 0.144 119.952 119.800 0.012 0.000 2.119 297 Q HA -0.170 4.180 4.340 0.016 0.000 0.201 297 Q C 1.445 177.452 176.000 0.012 0.000 0.972 297 Q CA 1.355 57.166 55.803 0.013 0.000 0.847 297 Q CB -0.424 28.325 28.738 0.017 0.000 0.903 297 Q HN 0.610 nan 8.270 nan 0.000 0.433 298 N N -0.382 118.325 118.700 0.012 0.000 2.449 298 N HA 0.074 4.824 4.740 0.016 0.000 0.191 298 N C 0.333 175.847 175.510 0.007 0.000 1.161 298 N CA 0.209 53.265 53.050 0.010 0.000 0.863 298 N CB 0.301 38.795 38.487 0.012 0.000 0.980 298 N HN 0.306 nan 8.380 nan 0.000 0.458 299 G N 1.507 110.311 108.800 0.007 0.000 2.273 299 G HA2 -0.337 3.633 3.960 0.016 0.000 0.280 299 G HA3 -0.337 3.633 3.960 0.016 0.000 0.280 299 G C 0.834 175.734 174.900 0.000 0.000 1.047 299 G CA 0.218 45.320 45.100 0.004 0.000 0.869 299 G HN 0.451 nan 8.290 nan 0.000 0.502 300 R N -0.414 120.087 120.500 0.001 0.000 2.223 300 R HA 0.554 4.904 4.340 0.016 0.000 0.198 300 R C 1.146 177.441 176.300 -0.008 0.000 0.984 300 R CA 1.146 57.243 56.100 -0.004 0.000 1.018 300 R CB 0.387 30.685 30.300 -0.003 0.000 0.945 300 R HN 0.988 nan 8.270 nan 0.000 0.479 301 A N 0.113 122.931 122.820 -0.003 0.000 2.586 301 A HA 0.340 4.670 4.320 0.016 0.000 0.290 301 A C -1.294 176.293 177.584 0.006 0.000 1.086 301 A CA -0.770 51.264 52.037 -0.005 0.000 0.665 301 A CB 1.167 20.167 19.000 0.000 0.000 1.279 301 A HN 0.013 nan 8.150 nan 0.000 0.423 302 D N -0.615 119.789 120.400 0.007 0.000 2.422 302 D HA 0.356 5.006 4.640 0.016 0.000 0.218 302 D C -0.060 176.264 176.300 0.039 0.000 1.047 302 D CA 0.616 54.626 54.000 0.016 0.000 0.885 302 D CB 0.390 41.194 40.800 0.006 0.000 1.035 302 D HN 0.344 nan 8.370 nan 0.000 0.502 303 L N 1.045 122.313 121.223 0.077 0.000 2.388 303 L HA 0.434 4.784 4.340 0.016 0.000 0.264 303 L C -1.151 175.840 176.870 0.203 0.000 0.998 303 L CA -1.007 53.910 54.840 0.128 0.000 0.817 303 L CB 2.694 44.867 42.059 0.190 0.000 1.338 303 L HN -0.144 nan 8.230 nan 0.000 0.414 304 I N 2.278 122.940 120.570 0.152 0.000 2.328 304 I HA 0.288 4.468 4.170 0.016 0.000 0.287 304 I C -0.437 175.807 176.117 0.212 0.000 1.012 304 I CA -0.272 61.139 61.300 0.185 0.000 1.195 304 I CB 0.795 38.860 38.000 0.108 0.000 1.350 304 I HN 0.269 nan 8.210 nan 0.000 0.464 305 F N 6.352 126.316 119.950 0.023 0.000 2.410 305 F HA 0.405 4.941 4.527 0.016 0.000 0.348 305 F C 0.553 176.361 175.800 0.013 0.000 1.106 305 F CA -0.374 57.647 58.000 0.035 0.000 1.163 305 F CB 0.834 39.853 39.000 0.031 0.000 1.129 305 F HN 0.158 nan 8.300 nan 0.000 0.516 306 I N 3.079 123.711 120.570 0.104 0.000 2.436 306 I HA 0.352 4.531 4.170 0.016 0.000 0.289 306 I C 0.648 176.781 176.117 0.028 0.000 1.010 306 I CA -0.207 61.085 61.300 -0.014 0.000 1.098 306 I CB 1.026 38.912 38.000 -0.190 0.000 1.266 306 I HN 0.691 nan 8.210 nan 0.000 0.434 307 G N 5.637 114.457 108.800 0.034 0.000 2.529 307 G HA2 0.107 4.077 3.960 0.016 0.000 0.220 307 G HA3 0.107 4.077 3.960 0.016 0.000 0.220 307 G C 1.219 176.144 174.900 0.043 0.000 1.976 307 G CA -0.053 45.093 45.100 0.077 0.000 0.789 307 G HN 0.496 nan 8.290 nan 0.000 0.695 308 R N 0.322 120.847 120.500 0.042 0.000 2.139 308 R HA -0.066 4.284 4.340 0.016 0.000 0.243 308 R C 2.313 178.611 176.300 -0.003 0.000 1.145 308 R CA 1.448 57.569 56.100 0.035 0.000 0.976 308 R CB -0.096 30.228 30.300 0.040 0.000 0.866 308 R HN 0.386 nan 8.270 nan 0.000 0.449 309 E N 0.914 121.070 120.200 -0.074 0.000 2.204 309 E HA -0.092 4.268 4.350 0.016 0.000 0.194 309 E C 1.491 178.044 176.600 -0.078 0.000 0.989 309 E CA 0.895 57.221 56.400 -0.123 0.000 0.824 309 E CB -0.042 29.458 29.700 -0.334 0.000 0.756 309 E HN 0.288 nan 8.360 nan 0.000 0.477 310 L N -0.059 121.127 121.223 -0.062 0.000 2.552 310 L HA 0.028 4.378 4.340 0.016 0.000 0.227 310 L C 1.734 178.642 176.870 0.063 0.000 1.146 310 L CA 0.196 55.056 54.840 0.033 0.000 0.858 310 L CB -0.004 42.084 42.059 0.049 0.000 0.969 310 L HN 0.232 nan 8.230 nan 0.000 0.451 311 L N -1.347 119.912 121.223 0.060 0.000 2.298 311 L HA -0.013 4.337 4.340 0.016 0.000 0.209 311 L C 2.497 179.401 176.870 0.057 0.000 1.084 311 L CA 0.564 55.453 54.840 0.083 0.000 0.816 311 L CB -0.193 41.922 42.059 0.094 0.000 0.967 311 L HN 0.174 nan 8.230 nan 0.000 0.460 312 R N -0.406 120.119 120.500 0.042 0.000 2.100 312 R HA -0.026 4.324 4.340 0.016 0.000 0.220 312 R C 0.051 176.372 176.300 0.033 0.000 1.091 312 R CA 0.713 56.833 56.100 0.034 0.000 0.986 312 R CB 0.148 30.467 30.300 0.032 0.000 0.888 312 R HN 0.074 nan 8.270 nan 0.000 0.444 313 D N -0.583 119.852 120.400 0.058 0.000 2.346 313 D HA 0.185 4.835 4.640 0.016 0.000 0.255 313 D C -2.232 174.150 176.300 0.138 0.000 1.276 313 D CA -2.360 51.690 54.000 0.084 0.000 0.941 313 D CB 1.633 42.524 40.800 0.152 0.000 1.199 313 D HN -0.247 nan 8.370 nan 0.000 0.537 314 P HA -0.031 nan 4.420 nan 0.000 0.219 314 P C 0.571 178.169 177.300 0.498 0.000 1.146 314 P CA 0.980 64.173 63.100 0.155 0.000 0.808 314 P CB -0.005 31.670 31.700 -0.042 0.000 0.779 315 F N -2.542 117.509 119.950 0.169 0.000 2.916 315 F HA 0.193 4.729 4.527 0.016 0.000 0.294 315 F C 1.470 177.325 175.800 0.091 0.000 1.189 315 F CA -0.932 57.161 58.000 0.156 0.000 1.369 315 F CB -0.326 38.734 39.000 0.099 0.000 0.961 315 F HN -0.126 nan 8.300 nan 0.000 0.508 316 F N 1.944 122.022 119.950 0.212 0.000 2.154 316 F HA -0.291 4.246 4.527 0.016 0.000 0.301 316 F C 2.210 178.091 175.800 0.136 0.000 1.087 316 F CA 1.548 59.627 58.000 0.131 0.000 1.274 316 F CB -0.264 38.808 39.000 0.120 0.000 1.009 316 F HN 0.087 nan 8.300 nan 0.000 0.485 317 A N 0.755 123.625 122.820 0.083 0.000 1.917 317 A HA -0.265 4.065 4.320 0.016 0.000 0.219 317 A C 2.447 179.987 177.584 -0.074 0.000 1.182 317 A CA 1.980 54.058 52.037 0.068 0.000 0.633 317 A CB -0.945 18.207 19.000 0.252 0.000 0.819 317 A HN 0.524 nan 8.150 nan 0.000 0.448 318 R N -1.023 119.335 120.500 -0.236 0.000 2.066 318 R HA -0.107 4.243 4.340 0.016 0.000 0.232 318 R C 2.145 178.233 176.300 -0.353 0.000 1.131 318 R CA 2.000 57.800 56.100 -0.500 0.000 0.955 318 R CB -0.653 28.956 30.300 -1.151 0.000 0.851 318 R HN 0.468 nan 8.270 nan 0.000 0.432 319 T N 0.759 115.150 114.554 -0.272 0.000 2.746 319 T HA -0.118 4.242 4.350 0.016 0.000 0.267 319 T C 1.836 176.404 174.700 -0.220 0.000 1.039 319 T CA 1.429 63.412 62.100 -0.195 0.000 1.142 319 T CB -0.316 68.508 68.868 -0.072 0.000 0.866 319 T HN 0.475 nan 8.240 nan 0.000 0.444 320 A N 1.419 124.003 122.820 -0.394 0.000 1.902 320 A HA 0.167 4.497 4.320 0.016 0.000 0.217 320 A C 2.653 180.232 177.584 -0.009 0.000 1.181 320 A CA 1.803 53.661 52.037 -0.298 0.000 0.623 320 A CB -1.095 17.553 19.000 -0.586 0.000 0.818 320 A HN 0.507 nan 8.150 nan 0.000 0.443 321 A N -0.257 122.533 122.820 -0.050 0.000 1.902 321 A HA -0.162 4.168 4.320 0.016 0.000 0.217 321 A C 2.119 179.619 177.584 -0.139 0.000 1.181 321 A CA 1.830 53.729 52.037 -0.229 0.000 0.623 321 A CB -0.360 18.283 19.000 -0.594 0.000 0.818 321 A HN 0.353 nan 8.150 nan 0.000 0.443 322 K N -0.106 120.208 120.400 -0.143 0.000 2.026 322 K HA -0.155 4.175 4.320 0.016 0.000 0.208 322 K C 2.130 178.699 176.600 -0.051 0.000 1.048 322 K CA 1.734 57.961 56.287 -0.100 0.000 0.929 322 K CB -0.554 31.880 32.500 -0.109 0.000 0.713 322 K HN 0.723 nan 8.250 nan 0.000 0.439 323 Q N 0.281 120.059 119.800 -0.038 0.000 2.170 323 Q HA -0.049 4.301 4.340 0.016 0.000 0.203 323 Q C 1.671 177.681 176.000 0.017 0.000 0.976 323 Q CA 0.860 56.661 55.803 -0.003 0.000 0.858 323 Q CB -0.042 28.701 28.738 0.009 0.000 0.907 323 Q HN 0.237 nan 8.270 nan 0.000 0.433 324 L N 0.749 121.990 121.223 0.030 0.000 2.629 324 L HA 0.098 4.448 4.340 0.016 0.000 0.230 324 L C 0.334 177.221 176.870 0.029 0.000 1.151 324 L CA -0.220 54.653 54.840 0.054 0.000 0.924 324 L CB -0.380 41.755 42.059 0.125 0.000 1.137 324 L HN 0.376 nan 8.230 nan 0.000 0.457 325 N N 0.847 119.547 118.700 -0.000 0.000 2.716 325 N HA -0.200 4.550 4.740 0.016 0.000 0.250 325 N C -0.050 175.448 175.510 -0.020 0.000 1.033 325 N CA 0.716 53.759 53.050 -0.012 0.000 0.727 325 N CB -0.146 38.341 38.487 0.000 0.000 0.950 325 N HN 0.362 nan 8.380 nan 0.000 0.541 326 T N -0.242 114.283 114.554 -0.049 0.000 2.838 326 T HA 0.536 4.895 4.350 0.016 0.000 0.292 326 T C -1.561 173.049 174.700 -0.150 0.000 1.113 326 T CA -0.518 61.537 62.100 -0.075 0.000 1.008 326 T CB 1.714 70.553 68.868 -0.048 0.000 1.259 326 T HN 0.380 nan 8.240 nan 0.000 0.520 327 E N 1.676 121.782 120.200 -0.156 0.000 2.266 327 E HA 0.696 5.056 4.350 0.016 0.000 0.268 327 E C -0.754 175.717 176.600 -0.215 0.000 0.879 327 E CA -0.886 55.413 56.400 -0.167 0.000 0.762 327 E CB 1.053 30.705 29.700 -0.079 0.000 1.199 327 E HN 0.806 nan 8.360 nan 0.000 0.422 328 I N -1.725 118.713 120.570 -0.220 0.000 2.892 328 I HA 0.731 4.911 4.170 0.016 0.000 0.306 328 I C -2.391 173.711 176.117 -0.025 0.000 1.078 328 I CA -2.965 58.225 61.300 -0.183 0.000 1.032 328 I CB 1.963 39.766 38.000 -0.329 0.000 1.229 328 I HN 0.282 nan 8.210 nan 0.000 0.435 329 P HA 0.261 nan 4.420 nan 0.000 0.268 329 P C -0.777 176.500 177.300 -0.038 0.000 1.205 329 P CA -0.044 63.041 63.100 -0.025 0.000 0.771 329 P CB 0.829 32.501 31.700 -0.046 0.000 0.858 330 A N 4.882 127.632 122.820 -0.118 0.000 2.282 330 A HA 0.659 4.989 4.320 0.016 0.000 0.319 330 A C -2.295 174.946 177.584 -0.572 0.000 1.121 330 A CA -1.741 50.017 52.037 -0.465 0.000 0.836 330 A CB -0.171 18.614 19.000 -0.358 0.000 1.146 330 A HN 0.412 nan 8.150 nan 0.000 0.494 331 P HA 0.084 nan 4.420 nan 0.000 0.268 331 P C 1.035 178.021 177.300 -0.524 0.000 1.205 331 P CA -0.122 62.581 63.100 -0.662 0.000 0.771 331 P CB 0.693 31.855 31.700 -0.897 0.000 0.858 332 V N 3.047 122.754 119.914 -0.345 0.000 2.317 332 V HA -0.299 3.831 4.120 0.016 0.000 0.251 332 V C 2.482 178.450 176.094 -0.209 0.000 1.065 332 V CA 2.168 64.329 62.300 -0.230 0.000 1.049 332 V CB -1.371 30.354 31.823 -0.164 0.000 0.651 332 V HN 0.546 nan 8.190 nan 0.000 0.450 333 Q N -1.282 118.351 119.800 -0.278 0.000 2.291 333 Q HA -0.131 4.219 4.340 0.016 0.000 0.206 333 Q C 1.356 177.400 176.000 0.073 0.000 0.976 333 Q CA 1.310 57.023 55.803 -0.150 0.000 0.875 333 Q CB -0.160 28.453 28.738 -0.209 0.000 0.927 333 Q HN 0.776 nan 8.270 nan 0.000 0.450 334 Y N -0.919 119.233 120.300 -0.247 0.000 2.607 334 Y HA 0.223 4.783 4.550 0.017 0.000 0.266 334 Y C 1.411 177.200 175.900 -0.185 0.000 1.178 334 Y CA -0.653 57.302 58.100 -0.241 0.000 1.226 334 Y CB -0.056 38.100 38.460 -0.507 0.000 1.144 334 Y HN 0.089 nan 8.280 nan 0.000 0.528 335 E N 1.071 121.262 120.200 -0.014 0.000 2.160 335 E HA -0.164 4.196 4.350 0.016 0.000 0.195 335 E C 1.708 178.348 176.600 0.067 0.000 0.991 335 E CA 1.175 57.578 56.400 0.005 0.000 0.810 335 E CB 0.209 29.893 29.700 -0.025 0.000 0.742 335 E HN -0.064 nan 8.360 nan 0.000 0.466 336 R N -1.131 119.413 120.500 0.074 0.000 2.313 336 R HA 0.192 4.541 4.340 0.016 0.000 0.199 336 R C 1.573 177.933 176.300 0.100 0.000 0.958 336 R CA 0.852 56.996 56.100 0.073 0.000 1.047 336 R CB -0.076 30.258 30.300 0.055 0.000 0.955 336 R HN 0.295 nan 8.270 nan 0.000 0.481 337 G N -1.936 106.960 108.800 0.160 0.000 2.759 337 G HA2 -0.013 3.957 3.960 0.016 0.000 0.197 337 G HA3 -0.013 3.957 3.960 0.016 0.000 0.197 337 G C -0.035 175.042 174.900 0.296 0.000 1.067 337 G CA -0.344 44.873 45.100 0.193 0.000 0.742 337 G HN 0.053 nan 8.290 nan 0.000 0.651 338 W N 0.000 121.325 121.300 0.041 0.000 2.388 338 W HA 0.000 4.670 4.660 0.016 0.000 0.303 338 W CA 0.000 57.361 57.345 0.027 0.000 1.226 338 W CB 0.000 29.476 29.460 0.027 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535