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_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 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.076 52.037 0.066 0.000 0.836 2 A CB 0.000 19.046 19.000 0.076 0.000 0.831 3 R N 0.728 121.308 120.500 0.133 0.000 2.438 3 R HA 0.240 4.591 4.340 0.019 0.000 0.287 3 R C 0.984 177.350 176.300 0.109 0.000 1.077 3 R CA -0.181 56.002 56.100 0.139 0.000 1.034 3 R CB 0.801 31.242 30.300 0.236 0.000 0.993 3 R HN 0.871 nan 8.270 nan 0.000 0.459 4 K N 1.746 122.176 120.400 0.050 0.000 2.147 4 K HA -0.160 4.172 4.320 0.019 0.000 0.205 4 K C 1.749 178.326 176.600 -0.038 0.000 1.049 4 K CA 1.006 57.303 56.287 0.018 0.000 0.936 4 K CB 0.014 32.519 32.500 0.009 0.000 0.722 4 K HN 0.293 nan 8.250 nan 0.000 0.446 5 L N 0.307 121.456 121.223 -0.123 0.000 2.187 5 L HA -0.087 4.264 4.340 0.019 0.000 0.213 5 L C 0.772 177.307 176.870 -0.558 0.000 1.100 5 L CA 1.690 56.310 54.840 -0.367 0.000 0.765 5 L CB -0.105 41.622 42.059 -0.553 0.000 0.904 5 L HN 0.122 nan 8.230 nan 0.000 0.437 6 F N -1.248 118.717 119.950 0.024 0.000 2.772 6 F HA 0.286 4.824 4.527 0.019 0.000 0.302 6 F C 0.541 176.354 175.800 0.023 0.000 1.136 6 F CA -0.489 57.525 58.000 0.022 0.000 1.322 6 F CB -0.038 38.969 39.000 0.012 0.000 0.967 6 F HN -0.233 nan 8.300 nan 0.000 0.513 7 T N 3.560 118.180 114.554 0.109 0.000 2.829 7 T HA 0.282 4.643 4.350 0.019 0.000 0.282 7 T C -2.367 172.369 174.700 0.061 0.000 0.990 7 T CA -1.553 60.597 62.100 0.084 0.000 1.028 7 T CB 1.627 70.530 68.868 0.058 0.000 0.951 7 T HN -0.134 nan 8.240 nan 0.000 0.460 8 P HA 0.329 nan 4.420 nan 0.000 0.270 8 P C -0.764 176.561 177.300 0.042 0.000 1.223 8 P CA -0.392 62.739 63.100 0.051 0.000 0.785 8 P CB 1.040 32.768 31.700 0.046 0.000 0.923 9 I N 0.026 120.623 120.570 0.045 0.000 2.656 9 I HA 0.307 4.488 4.170 0.019 0.000 0.292 9 I C -1.075 175.074 176.117 0.053 0.000 1.144 9 I CA -0.451 60.877 61.300 0.046 0.000 1.038 9 I CB 2.333 40.363 38.000 0.049 0.000 1.244 9 I HN 0.168 nan 8.210 nan 0.000 0.420 10 T N 7.877 122.461 114.554 0.049 0.000 2.797 10 T HA 0.598 4.959 4.350 0.019 0.000 0.279 10 T C -0.388 174.349 174.700 0.062 0.000 0.991 10 T CA -0.252 61.877 62.100 0.050 0.000 0.979 10 T CB 1.003 69.891 68.868 0.034 0.000 0.943 10 T HN 0.315 nan 8.240 nan 0.000 0.444 11 I N 4.412 125.029 120.570 0.079 0.000 2.448 11 I HA 0.335 4.516 4.170 0.019 0.000 0.281 11 I C 0.095 176.255 176.117 0.071 0.000 1.027 11 I CA -0.917 60.444 61.300 0.102 0.000 1.111 11 I CB 1.120 39.233 38.000 0.188 0.000 1.236 11 I HN 0.514 nan 8.210 nan 0.000 0.452 12 K N 3.394 123.819 120.400 0.042 0.000 2.443 12 K HA -0.205 4.126 4.320 0.019 0.000 0.175 12 K C -0.241 176.354 176.600 -0.009 0.000 1.379 12 K CA 1.557 57.846 56.287 0.002 0.000 0.413 12 K CB -1.229 31.257 32.500 -0.022 0.000 0.695 12 K HN 0.894 nan 8.250 nan 0.000 0.754 16 L N 3.912 125.165 121.223 0.050 0.000 2.307 16 L HA 0.471 4.822 4.340 0.019 0.000 0.282 16 L C 1.825 178.725 176.870 0.050 0.000 1.051 16 L CA -0.832 54.038 54.840 0.050 0.000 0.804 16 L CB 1.355 43.450 42.059 0.061 0.000 1.197 16 L HN 0.762 nan 8.230 nan 0.000 0.431 17 K N 1.163 121.594 120.400 0.052 0.000 2.288 17 K HA -0.032 4.299 4.320 0.019 0.000 0.201 17 K C 0.062 176.719 176.600 0.095 0.000 1.048 17 K CA 0.728 57.054 56.287 0.065 0.000 0.956 17 K CB -0.084 32.452 32.500 0.060 0.000 0.746 17 K HN 0.772 nan 8.250 nan 0.000 0.461 18 N N -0.629 118.122 118.700 0.085 0.000 3.039 18 N HA 0.186 4.937 4.740 0.019 0.000 0.257 18 N C -0.774 174.740 175.510 0.007 0.000 1.497 18 N CA -1.204 51.886 53.050 0.067 0.000 0.861 18 N CB 0.873 39.448 38.487 0.146 0.000 1.479 18 N HN -0.092 nan 8.380 nan 0.000 0.547 19 R N -0.370 120.091 120.500 -0.066 0.000 2.515 19 R HA 0.432 4.783 4.340 0.019 0.000 0.294 19 R C -0.239 176.034 176.300 -0.044 0.000 1.021 19 R CA -0.265 55.809 56.100 -0.042 0.000 1.081 19 R CB -0.349 29.927 30.300 -0.041 0.000 1.263 19 R HN 0.493 nan 8.270 nan 0.000 0.557 20 I N 1.308 121.855 120.570 -0.039 0.000 2.342 20 I HA 0.187 4.368 4.170 0.019 0.000 0.291 20 I C 0.154 176.250 176.117 -0.034 0.000 1.010 20 I CA -0.535 60.773 61.300 0.013 0.000 1.308 20 I CB 1.403 39.470 38.000 0.111 0.000 1.400 20 I HN -0.219 nan 8.210 nan 0.000 0.488 29 S N -0.597 115.184 115.700 0.135 0.000 2.730 29 S HA 0.073 4.554 4.470 0.019 0.000 0.244 29 S C 0.635 175.420 174.600 0.309 0.000 1.022 29 S CA -0.096 58.134 58.200 0.050 0.000 1.014 29 S CB 0.643 63.640 63.200 -0.339 0.000 0.963 29 S HN 0.264 nan 8.310 nan 0.000 0.540 30 S N 3.370 119.265 115.700 0.326 0.000 3.729 30 S HA 0.067 4.548 4.470 0.019 0.000 0.235 30 S C 1.553 176.228 174.600 0.124 0.000 1.367 30 S CA -0.692 57.645 58.200 0.228 0.000 0.907 30 S CB -0.407 62.864 63.200 0.117 0.000 1.471 30 S HN 0.648 nan 8.310 nan 0.000 0.476 31 H N 1.712 120.836 119.070 0.090 0.000 2.457 31 H HA 0.005 4.572 4.556 0.019 0.000 0.297 31 H C 0.816 176.178 175.328 0.057 0.000 1.092 31 H CA 1.052 57.135 56.048 0.057 0.000 1.309 31 H CB -0.093 29.688 29.762 0.031 0.000 1.382 31 H HN 0.494 nan 8.280 nan 0.000 0.535 32 E N 1.387 121.364 120.200 -0.372 0.000 2.511 32 E HA -0.032 4.329 4.350 0.019 0.000 0.196 32 E C 0.493 177.068 176.600 -0.041 0.000 1.066 32 E CA 0.140 56.425 56.400 -0.193 0.000 0.871 32 E CB -0.016 29.535 29.700 -0.249 0.000 0.863 32 E HN 0.543 nan 8.360 nan 0.000 0.520 33 K N 0.859 121.263 120.400 0.006 0.000 3.069 33 K HA -0.188 4.143 4.320 0.019 0.000 0.267 33 K C -0.121 176.558 176.600 0.131 0.000 1.082 33 K CA 1.085 57.417 56.287 0.076 0.000 0.782 33 K CB -1.195 31.346 32.500 0.068 0.000 1.230 33 K HN 0.175 nan 8.250 nan 0.000 0.488 34 D N -1.069 119.397 120.400 0.110 0.000 2.469 34 D HA 0.180 4.831 4.640 0.019 0.000 0.215 34 D C 1.064 177.468 176.300 0.174 0.000 1.154 34 D CA 0.437 54.544 54.000 0.179 0.000 0.832 34 D CB 0.329 41.165 40.800 0.060 0.000 1.008 34 D HN 0.296 nan 8.370 nan 0.000 0.506 35 G N 0.582 109.443 108.800 0.102 0.000 2.189 35 G HA2 -0.343 3.628 3.960 0.019 0.000 0.267 35 G HA3 -0.343 3.628 3.960 0.019 0.000 0.267 35 G C 0.247 174.963 174.900 -0.307 0.000 0.975 35 G CA 0.430 45.434 45.100 -0.159 0.000 0.644 35 G HN 0.458 nan 8.290 nan 0.000 0.537 36 K N -0.329 119.985 120.400 -0.144 0.000 2.126 36 K HA 0.614 4.946 4.320 0.019 0.000 0.257 36 K C 0.916 177.373 176.600 -0.239 0.000 1.007 36 K CA -0.700 55.472 56.287 -0.192 0.000 0.928 36 K CB 0.941 33.370 32.500 -0.118 0.000 1.013 36 K HN 0.179 nan 8.250 nan 0.000 0.473 37 L N 1.173 122.212 121.223 -0.308 0.000 2.453 37 L HA 0.169 4.520 4.340 0.019 0.000 0.261 37 L C 0.759 177.673 176.870 0.072 0.000 1.179 37 L CA 0.103 54.803 54.840 -0.233 0.000 0.813 37 L CB 0.870 42.780 42.059 -0.249 0.000 1.110 37 L HN 0.828 nan 8.230 nan 0.000 0.466 38 T N -2.172 112.617 114.554 0.391 0.000 2.907 38 T HA 0.430 4.791 4.350 0.019 0.000 0.290 38 T C -2.189 172.691 174.700 0.299 0.000 1.066 38 T CA -1.754 60.561 62.100 0.359 0.000 1.012 38 T CB 1.749 70.894 68.868 0.461 0.000 1.184 38 T HN 0.239 nan 8.240 nan 0.000 0.522 39 P HA -0.025 nan 4.420 nan 0.000 0.216 39 P C 1.180 178.571 177.300 0.150 0.000 1.150 39 P CA 0.695 63.887 63.100 0.154 0.000 0.843 39 P CB -0.123 31.649 31.700 0.121 0.000 0.787 40 F N -0.419 119.553 119.950 0.037 0.000 2.095 40 F HA -0.162 4.376 4.527 0.018 0.000 0.298 40 F C 1.603 177.402 175.800 -0.003 0.000 1.104 40 F CA 1.261 59.239 58.000 -0.037 0.000 1.232 40 F CB -0.834 38.068 39.000 -0.163 0.000 0.987 40 F HN -0.037 nan 8.300 nan 0.000 0.475 44 H N -0.350 118.440 119.070 -0.467 0.000 2.265 44 H HA -0.170 4.397 4.556 0.018 0.000 0.295 44 H C 1.719 176.870 175.328 -0.295 0.000 1.084 44 H CA 3.065 58.774 56.048 -0.566 0.000 1.261 44 H CB -0.374 28.776 29.762 -1.020 0.000 1.360 44 H HN 0.606 nan 8.280 nan 0.000 0.487 45 Y N -0.366 119.849 120.300 -0.142 0.000 2.184 45 Y HA -0.053 4.508 4.550 0.019 0.000 0.290 45 Y C 2.789 178.655 175.900 -0.057 0.000 1.129 45 Y CA 0.961 58.991 58.100 -0.116 0.000 1.144 45 Y CB -0.056 38.434 38.460 0.050 0.000 0.995 45 Y HN 0.169 nan 8.280 nan 0.000 0.513 46 I N -0.087 120.566 120.570 0.140 0.000 2.361 46 I HA -0.323 3.858 4.170 0.019 0.000 0.251 46 I C 2.463 178.629 176.117 0.082 0.000 1.133 46 I CA 1.606 62.958 61.300 0.087 0.000 1.413 46 I CB -0.541 37.498 38.000 0.064 0.000 1.073 46 I HN 0.271 nan 8.210 nan 0.000 0.424 47 S N 0.914 116.660 115.700 0.078 0.000 2.399 47 S HA -0.174 4.307 4.470 0.019 0.000 0.231 47 S C 2.027 176.787 174.600 0.267 0.000 1.022 47 S CA 0.825 59.127 58.200 0.171 0.000 0.983 47 S CB -0.316 62.957 63.200 0.121 0.000 0.803 47 S HN 0.308 nan 8.310 nan 0.000 0.480 48 R N 1.447 122.043 120.500 0.159 0.000 2.236 48 R HA 0.409 4.760 4.340 0.019 0.000 0.208 48 R C 2.378 178.773 176.300 0.158 0.000 1.036 48 R CA 0.916 57.137 56.100 0.202 0.000 1.001 48 R CB -0.898 29.472 30.300 0.117 0.000 0.896 48 R HN 0.586 nan 8.270 nan 0.000 0.464 49 A N 0.267 123.149 122.820 0.103 0.000 1.930 49 A HA 0.005 4.336 4.320 0.019 0.000 0.215 49 A C 1.993 179.571 177.584 -0.011 0.000 1.176 49 A CA 0.795 52.859 52.037 0.045 0.000 0.632 49 A CB -0.301 18.714 19.000 0.025 0.000 0.819 49 A HN 0.188 nan 8.150 nan 0.000 0.445 50 I N -0.004 120.561 120.570 -0.008 0.000 2.361 50 I HA -0.176 4.005 4.170 0.019 0.000 0.251 50 I C 2.357 178.318 176.117 -0.259 0.000 1.133 50 I CA 1.089 62.301 61.300 -0.148 0.000 1.413 50 I CB -0.345 37.624 38.000 -0.052 0.000 1.073 50 I HN 0.399 nan 8.210 nan 0.000 0.424 51 G N -0.301 108.464 108.800 -0.057 0.000 2.956 51 G HA2 -0.095 3.876 3.960 0.019 0.000 0.207 51 G HA3 -0.095 3.876 3.960 0.019 0.000 0.207 51 G C 0.672 175.656 174.900 0.141 0.000 1.162 51 G CA -0.015 45.035 45.100 -0.083 0.000 0.796 51 G HN 0.429 nan 8.290 nan 0.000 0.527 52 Q N -1.613 118.219 119.800 0.054 0.000 2.489 52 Q HA -0.154 4.197 4.340 0.019 0.000 0.259 52 Q C 0.359 176.451 176.000 0.153 0.000 0.934 52 Q CA 0.483 56.345 55.803 0.098 0.000 1.131 52 Q CB -2.575 26.259 28.738 0.161 0.000 1.472 52 Q HN 0.365 nan 8.270 nan 0.000 0.560 53 V N 0.542 120.546 119.914 0.149 0.000 2.521 53 V HA 0.200 4.331 4.120 0.019 0.000 0.286 53 V C 2.030 178.179 176.094 0.091 0.000 1.034 53 V CA 1.226 63.613 62.300 0.145 0.000 1.045 53 V CB 1.268 33.172 31.823 0.136 0.000 0.974 53 V HN 0.516 nan 8.190 nan 0.000 0.480 54 G N 4.770 113.619 108.800 0.082 0.000 2.440 54 G HA2 -0.102 3.869 3.960 0.019 0.000 0.218 54 G HA3 -0.102 3.869 3.960 0.019 0.000 0.218 54 G C 0.293 175.210 174.900 0.029 0.000 1.154 54 G CA 0.808 45.941 45.100 0.055 0.000 0.767 54 G HN 0.517 nan 8.290 nan 0.000 0.552 55 L N -0.130 121.097 121.223 0.006 0.000 2.438 55 L HA 0.626 4.977 4.340 0.019 0.000 0.270 55 L C -1.249 175.603 176.870 -0.030 0.000 0.972 55 L CA -0.935 53.895 54.840 -0.015 0.000 0.831 55 L CB 2.004 44.048 42.059 -0.024 0.000 1.273 55 L HN 0.028 nan 8.230 nan 0.000 0.405 56 I N 6.186 126.752 120.570 -0.005 0.000 2.330 56 I HA 0.395 4.576 4.170 0.019 0.000 0.289 56 I C -0.621 175.493 176.117 -0.004 0.000 1.001 56 I CA -0.585 60.727 61.300 0.020 0.000 1.193 56 I CB 1.477 39.512 38.000 0.058 0.000 1.345 56 I HN 0.401 nan 8.210 nan 0.000 0.461 57 I N 7.426 128.003 120.570 0.010 0.000 2.312 57 I HA 0.233 4.414 4.170 0.019 0.000 0.290 57 I C 0.382 176.503 176.117 0.007 0.000 1.008 57 I CA -0.594 60.703 61.300 -0.005 0.000 1.226 57 I CB 1.250 39.282 38.000 0.054 0.000 1.371 57 I HN 0.151 nan 8.210 nan 0.000 0.468 58 V N 6.860 126.697 119.914 -0.129 0.000 2.740 58 V HA -0.015 4.116 4.120 0.019 0.000 0.303 58 V C 1.084 177.181 176.094 0.004 0.000 1.054 58 V CA -0.538 61.641 62.300 -0.201 0.000 1.106 58 V CB 0.383 32.038 31.823 -0.280 0.000 0.957 58 V HN 0.871 nan 8.190 nan 0.000 0.486 59 E N 3.849 124.174 120.200 0.207 0.000 2.485 59 E HA 0.154 4.515 4.350 0.019 0.000 0.266 59 E C 0.264 176.901 176.600 0.061 0.000 1.137 59 E CA -0.149 56.358 56.400 0.179 0.000 1.010 59 E CB 0.448 30.295 29.700 0.245 0.000 0.986 59 E HN 0.810 nan 8.360 nan 0.000 0.460 60 A N 2.343 125.201 122.820 0.064 0.000 2.563 60 A HA 0.075 4.406 4.320 0.019 0.000 0.256 60 A C -0.318 177.263 177.584 -0.005 0.000 1.056 60 A CA 0.222 52.292 52.037 0.056 0.000 0.775 60 A CB -0.250 18.829 19.000 0.132 0.000 0.973 60 A HN 0.464 nan 8.150 nan 0.000 0.516 61 S N 2.098 117.769 115.700 -0.048 0.000 2.566 61 S HA 0.556 5.037 4.470 0.019 0.000 0.324 61 S C 0.378 174.934 174.600 -0.073 0.000 1.081 61 S CA -0.067 58.092 58.200 -0.068 0.000 1.105 61 S CB 1.377 64.508 63.200 -0.115 0.000 0.981 61 S HN 1.260 nan 8.310 nan 0.000 0.464 62 A N 2.296 125.111 122.820 -0.008 0.000 2.511 62 A HA 0.260 4.591 4.320 0.019 0.000 0.242 62 A C 1.331 178.952 177.584 0.061 0.000 1.069 62 A CA -0.352 51.684 52.037 -0.001 0.000 0.763 62 A CB -0.061 18.964 19.000 0.043 0.000 1.001 62 A HN 1.219 nan 8.150 nan 0.000 0.498 63 V N 0.324 120.154 119.914 -0.140 0.000 3.541 63 V HA 0.185 4.316 4.120 0.019 0.000 0.267 63 V C 0.533 176.626 176.094 -0.000 0.000 1.213 63 V CA 0.929 63.135 62.300 -0.157 0.000 1.149 63 V CB -0.942 30.521 31.823 -0.601 0.000 0.822 63 V HN 0.825 nan 8.190 nan 0.000 0.462 64 N N -0.143 118.511 118.700 -0.077 0.000 2.324 64 N HA 0.365 5.116 4.740 0.019 0.000 0.285 64 N C -2.722 172.444 175.510 -0.574 0.000 1.076 64 N CA -1.229 51.677 53.050 -0.241 0.000 0.864 64 N CB 2.538 40.932 38.487 -0.155 0.000 1.632 64 N HN -0.191 nan 8.380 nan 0.000 0.478 65 P HA -0.131 nan 4.420 nan 0.000 0.216 65 P C 0.757 177.691 177.300 -0.609 0.000 1.153 65 P CA 1.444 63.751 63.100 -1.321 0.000 0.858 65 P CB 0.414 31.408 31.700 -1.177 0.000 0.789 66 Q N -0.807 118.753 119.800 -0.400 0.000 2.415 66 Q HA 0.110 4.461 4.340 0.019 0.000 0.206 66 Q C 1.556 177.394 176.000 -0.270 0.000 0.946 66 Q CA 0.780 56.463 55.803 -0.200 0.000 0.951 66 Q CB -1.179 27.564 28.738 0.008 0.000 1.026 66 Q HN 0.151 nan 8.270 nan 0.000 0.510 67 G N -0.868 107.611 108.800 -0.535 0.000 3.126 67 G HA2 0.093 4.064 3.960 0.019 0.000 0.224 67 G HA3 0.093 4.064 3.960 0.019 0.000 0.224 67 G C 0.142 174.753 174.900 -0.480 0.000 1.142 67 G CA -0.440 44.086 45.100 -0.957 0.000 0.759 67 G HN 0.111 nan 8.290 nan 0.000 0.550 68 R N -0.317 120.005 120.500 -0.298 0.000 2.641 68 R HA 0.378 4.729 4.340 0.019 0.000 0.269 68 R C 1.072 177.284 176.300 -0.146 0.000 1.074 68 R CA -0.388 55.613 56.100 -0.166 0.000 1.133 68 R CB 1.098 31.353 30.300 -0.075 0.000 1.029 68 R HN 0.077 nan 8.270 nan 0.000 0.488 69 I N 0.020 120.516 120.570 -0.122 0.000 2.277 69 I HA -0.111 4.070 4.170 0.019 0.000 0.243 69 I C 1.233 177.369 176.117 0.032 0.000 1.094 69 I CA 1.004 62.263 61.300 -0.068 0.000 1.393 69 I CB -0.039 37.935 38.000 -0.043 0.000 1.078 69 I HN 0.690 nan 8.210 nan 0.000 0.417 70 T N -2.746 111.850 114.554 0.070 0.000 2.865 70 T HA 0.222 4.583 4.350 0.019 0.000 0.294 70 T C -0.050 174.701 174.700 0.084 0.000 1.119 70 T CA -0.620 61.545 62.100 0.108 0.000 1.007 70 T CB 1.863 70.869 68.868 0.229 0.000 1.225 70 T HN 0.168 nan 8.240 nan 0.000 0.515 71 D N -0.196 120.252 120.400 0.079 0.000 2.363 71 D HA -0.022 4.630 4.640 0.019 0.000 0.226 71 D C 1.145 177.511 176.300 0.110 0.000 1.020 71 D CA 0.432 54.479 54.000 0.077 0.000 0.892 71 D CB -0.068 40.766 40.800 0.057 0.000 0.900 71 D HN 0.609 nan 8.370 nan 0.000 0.531 72 Q N 0.051 119.933 119.800 0.135 0.000 2.219 72 Q HA 0.109 4.460 4.340 0.019 0.000 0.209 72 Q C -0.413 175.667 176.000 0.132 0.000 0.854 72 Q CA -0.177 55.717 55.803 0.153 0.000 0.960 72 Q CB 0.551 29.406 28.738 0.195 0.000 1.116 72 Q HN 0.311 nan 8.270 nan 0.000 0.500 73 D N 0.826 121.282 120.400 0.093 0.000 2.344 73 D HA 0.189 4.840 4.640 0.019 0.000 0.244 73 D C 0.271 176.591 176.300 0.033 0.000 1.134 73 D CA -0.031 53.986 54.000 0.028 0.000 0.930 73 D CB 1.068 41.872 40.800 0.006 0.000 1.175 73 D HN -0.010 nan 8.370 nan 0.000 0.437 74 L N 0.298 121.507 121.223 -0.023 0.000 2.453 74 L HA 0.512 4.863 4.340 0.019 0.000 0.261 74 L C 1.053 177.833 176.870 -0.150 0.000 1.179 74 L CA -0.114 54.648 54.840 -0.129 0.000 0.813 74 L CB 0.799 42.800 42.059 -0.098 0.000 1.110 74 L HN 0.385 nan 8.230 nan 0.000 0.466 75 G N 0.984 109.492 108.800 -0.486 0.000 2.642 75 G HA2 0.618 4.589 3.960 0.019 0.000 0.293 75 G HA3 0.618 4.589 3.960 0.019 0.000 0.293 75 G C -0.802 173.502 174.900 -0.992 0.000 1.341 75 G CA -0.275 44.404 45.100 -0.702 0.000 0.916 75 G HN 0.621 nan 8.290 nan 0.000 0.474 76 I N 0.343 120.609 120.570 -0.506 0.000 3.297 76 I HA 0.224 4.405 4.170 0.019 0.000 0.321 76 I C 0.526 176.663 176.117 0.034 0.000 1.503 76 I CA -0.647 60.552 61.300 -0.169 0.000 0.929 76 I CB 0.089 38.025 38.000 -0.108 0.000 1.531 76 I HN 0.685 nan 8.210 nan 0.000 0.599 77 W N 0.901 122.299 121.300 0.164 0.000 3.290 77 W HA 0.480 5.149 4.660 0.015 0.000 0.287 77 W C 0.363 176.947 176.519 0.109 0.000 1.288 77 W CA -0.306 57.088 57.345 0.082 0.000 1.725 77 W CB -0.399 29.074 29.460 0.023 0.000 1.103 77 W HN 0.142 nan 8.180 nan 0.000 0.670 78 S N 0.502 116.155 115.700 -0.079 0.000 2.548 78 S HA 0.225 4.706 4.470 0.019 0.000 0.286 78 S C 0.461 174.945 174.600 -0.194 0.000 1.098 78 S CA -0.468 57.606 58.200 -0.210 0.000 0.930 78 S CB 1.281 64.135 63.200 -0.577 0.000 1.070 78 S HN -0.009 nan 8.310 nan 0.000 0.480 79 D N 1.755 122.086 120.400 -0.115 0.000 2.310 79 D HA -0.027 4.624 4.640 0.019 0.000 0.212 79 D C 1.342 177.563 176.300 -0.132 0.000 0.965 79 D CA 0.776 54.731 54.000 -0.075 0.000 0.879 79 D CB 0.192 40.967 40.800 -0.042 0.000 0.921 79 D HN 0.577 nan 8.370 nan 0.000 0.510 80 E N -0.000 120.039 120.200 -0.267 0.000 2.338 80 E HA -0.125 4.236 4.350 0.019 0.000 0.197 80 E C 1.418 177.827 176.600 -0.319 0.000 1.007 80 E CA 0.623 56.844 56.400 -0.297 0.000 0.849 80 E CB -0.126 29.353 29.700 -0.368 0.000 0.774 80 E HN 0.564 nan 8.360 nan 0.000 0.506 81 H N -0.082 118.866 119.070 -0.204 0.000 2.535 81 H HA 0.137 4.704 4.556 0.017 0.000 0.273 81 H C 2.183 177.457 175.328 -0.090 0.000 0.983 81 H CA 0.185 56.085 56.048 -0.247 0.000 1.238 81 H CB 0.145 29.754 29.762 -0.255 0.000 1.412 81 H HN 0.168 nan 8.280 nan 0.000 0.562 82 I N 0.797 121.424 120.570 0.094 0.000 2.179 82 I HA -0.257 3.924 4.170 0.019 0.000 0.242 82 I C 2.633 178.793 176.117 0.072 0.000 1.088 82 I CA 1.366 62.745 61.300 0.131 0.000 1.357 82 I CB -0.173 37.867 38.000 0.067 0.000 1.051 82 I HN 0.227 nan 8.210 nan 0.000 0.409 83 E N 1.131 121.329 120.200 -0.003 0.000 2.058 83 E HA -0.224 4.137 4.350 0.019 0.000 0.194 83 E C 2.276 178.853 176.600 -0.039 0.000 0.997 83 E CA 1.590 57.976 56.400 -0.024 0.000 0.801 83 E CB -0.266 29.407 29.700 -0.044 0.000 0.746 83 E HN 0.518 nan 8.360 nan 0.000 0.450 84 G N -0.146 108.595 108.800 -0.098 0.000 2.418 84 G HA2 -0.245 3.726 3.960 0.019 0.000 0.217 84 G HA3 -0.245 3.726 3.960 0.019 0.000 0.217 84 G C 1.370 176.203 174.900 -0.112 0.000 1.158 84 G CA 0.610 45.619 45.100 -0.151 0.000 0.771 84 G HN 0.290 nan 8.290 nan 0.000 0.545 85 F N 1.510 121.436 119.950 -0.040 0.000 2.171 85 F HA -0.000 4.538 4.527 0.018 0.000 0.300 85 F C 3.101 178.791 175.800 -0.183 0.000 1.090 85 F CA 0.495 58.453 58.000 -0.069 0.000 1.293 85 F CB 0.098 39.141 39.000 0.071 0.000 1.013 85 F HN 0.248 nan 8.300 nan 0.000 0.486 86 A N 0.249 123.106 122.820 0.061 0.000 1.933 86 A HA -0.209 4.122 4.320 0.019 0.000 0.218 86 A C 2.112 179.659 177.584 -0.061 0.000 1.175 86 A CA 1.616 53.632 52.037 -0.036 0.000 0.628 86 A CB -0.496 18.497 19.000 -0.012 0.000 0.814 86 A HN 0.318 nan 8.150 nan 0.000 0.444 87 K N -0.997 119.381 120.400 -0.037 0.000 2.062 87 K HA -0.040 4.291 4.320 0.019 0.000 0.205 87 K C 1.918 178.492 176.600 -0.043 0.000 1.051 87 K CA 1.176 57.441 56.287 -0.036 0.000 0.941 87 K CB -0.327 32.159 32.500 -0.023 0.000 0.719 87 K HN 0.382 nan 8.250 nan 0.000 0.440 88 L N 1.598 122.800 121.223 -0.035 0.000 2.017 88 L HA -0.186 4.165 4.340 0.019 0.000 0.208 88 L C 2.437 179.234 176.870 -0.121 0.000 1.073 88 L CA 2.258 57.079 54.840 -0.031 0.000 0.745 88 L CB -1.043 41.040 42.059 0.040 0.000 0.894 88 L HN 0.331 nan 8.230 nan 0.000 0.432 89 T N -3.262 111.139 114.554 -0.255 0.000 2.746 89 T HA -0.246 4.115 4.350 0.019 0.000 0.267 89 T C 1.791 176.380 174.700 -0.185 0.000 1.039 89 T CA 1.374 63.270 62.100 -0.341 0.000 1.142 89 T CB -0.630 67.900 68.868 -0.564 0.000 0.866 89 T HN 0.569 nan 8.240 nan 0.000 0.444 90 E N 1.150 121.268 120.200 -0.137 0.000 2.058 90 E HA -0.238 4.123 4.350 0.019 0.000 0.194 90 E C 2.474 179.033 176.600 -0.068 0.000 0.997 90 E CA 1.316 57.663 56.400 -0.088 0.000 0.801 90 E CB -0.205 29.455 29.700 -0.066 0.000 0.746 90 E HN 0.691 nan 8.360 nan 0.000 0.450 91 Q N -0.236 119.531 119.800 -0.056 0.000 2.119 91 Q HA -0.098 4.253 4.340 0.019 0.000 0.201 91 Q C 2.289 178.268 176.000 -0.035 0.000 0.972 91 Q CA 1.297 57.078 55.803 -0.036 0.000 0.847 91 Q CB 0.238 28.967 28.738 -0.016 0.000 0.903 91 Q HN 0.205 nan 8.270 nan 0.000 0.433 92 V N 1.145 121.033 119.914 -0.042 0.000 2.379 92 V HA -0.240 3.891 4.120 0.019 0.000 0.245 92 V C 1.891 177.959 176.094 -0.043 0.000 1.044 92 V CA 1.738 64.019 62.300 -0.031 0.000 1.036 92 V CB -0.303 31.497 31.823 -0.039 0.000 0.664 92 V HN 0.277 nan 8.190 nan 0.000 0.453 93 K N -0.095 120.268 120.400 -0.061 0.000 2.148 93 K HA -0.196 4.136 4.320 0.019 0.000 0.204 93 K C 2.146 178.716 176.600 -0.051 0.000 1.050 93 K CA 1.381 57.635 56.287 -0.055 0.000 0.942 93 K CB -0.128 32.334 32.500 -0.063 0.000 0.724 93 K HN 0.517 nan 8.250 nan 0.000 0.446 94 E N 0.801 120.970 120.200 -0.053 0.000 2.204 94 E HA -0.186 4.175 4.350 0.019 0.000 0.195 94 E C 1.474 178.036 176.600 -0.064 0.000 0.990 94 E CA 0.851 57.219 56.400 -0.054 0.000 0.821 94 E CB 0.294 29.964 29.700 -0.050 0.000 0.750 94 E HN 0.180 nan 8.360 nan 0.000 0.477 95 Q N -1.010 118.751 119.800 -0.065 0.000 2.444 95 Q HA 0.083 4.434 4.340 0.019 0.000 0.206 95 Q C 1.176 177.124 176.000 -0.087 0.000 0.948 95 Q CA 0.915 56.666 55.803 -0.087 0.000 0.946 95 Q CB 1.271 29.963 28.738 -0.078 0.000 1.027 95 Q HN 0.462 nan 8.270 nan 0.000 0.513 96 G N -0.123 108.640 108.800 -0.062 0.000 2.184 96 G HA2 -0.183 3.788 3.960 0.019 0.000 0.206 96 G HA3 -0.183 3.788 3.960 0.019 0.000 0.206 96 G C 0.221 175.106 174.900 -0.026 0.000 0.995 96 G CA 0.205 45.276 45.100 -0.050 0.000 0.651 96 G HN 0.262 nan 8.290 nan 0.000 0.511 97 S N 0.493 116.182 115.700 -0.020 0.000 2.681 97 S HA 0.762 5.243 4.470 0.019 0.000 0.299 97 S C 0.028 174.623 174.600 -0.009 0.000 1.113 97 S CA -0.770 57.428 58.200 -0.002 0.000 1.013 97 S CB 1.923 65.129 63.200 0.011 0.000 1.076 97 S HN 0.272 nan 8.310 nan 0.000 0.534 98 K N 1.210 121.610 120.400 -0.000 0.000 2.095 98 K HA 0.574 4.905 4.320 0.019 0.000 0.252 98 K C -0.606 175.989 176.600 -0.009 0.000 0.977 98 K CA -0.507 55.777 56.287 -0.004 0.000 0.900 98 K CB 1.487 33.992 32.500 0.010 0.000 1.060 98 K HN 0.637 nan 8.250 nan 0.000 0.449 99 I N -0.410 120.154 120.570 -0.008 0.000 2.686 99 I HA 0.556 4.737 4.170 0.019 0.000 0.295 99 I C -0.584 175.601 176.117 0.115 0.000 1.114 99 I CA -0.446 60.863 61.300 0.016 0.000 1.038 99 I CB 2.189 40.156 38.000 -0.055 0.000 1.238 99 I HN 0.646 nan 8.210 nan 0.000 0.420 100 G N 6.339 115.192 108.800 0.087 0.000 2.730 100 G HA2 0.700 4.671 3.960 0.019 0.000 0.289 100 G HA3 0.700 4.671 3.960 0.019 0.000 0.289 100 G C -2.000 172.741 174.900 -0.265 0.000 1.341 100 G CA -0.641 44.430 45.100 -0.048 0.000 0.932 100 G HN 0.660 nan 8.290 nan 0.000 0.481 101 I N -0.671 119.489 120.570 -0.683 0.000 2.686 101 I HA 0.463 4.644 4.170 0.019 0.000 0.295 101 I C -0.825 174.981 176.117 -0.520 0.000 1.114 101 I CA -0.880 59.904 61.300 -0.859 0.000 1.038 101 I CB 2.437 39.368 38.000 -1.782 0.000 1.238 101 I HN 0.498 nan 8.210 nan 0.000 0.420 102 Q N 7.481 127.082 119.800 -0.331 0.000 2.360 102 Q HA 0.445 4.796 4.340 0.019 0.000 0.254 102 Q C -1.609 174.305 176.000 -0.144 0.000 0.975 102 Q CA -0.704 54.994 55.803 -0.174 0.000 0.912 102 Q CB 1.077 29.761 28.738 -0.090 0.000 1.212 102 Q HN 0.633 nan 8.270 nan 0.000 0.452 103 L N 3.286 124.447 121.223 -0.103 0.000 2.360 103 L HA 0.585 4.936 4.340 0.019 0.000 0.276 103 L C -0.044 176.911 176.870 0.142 0.000 1.121 103 L CA -0.348 54.458 54.840 -0.057 0.000 0.845 103 L CB 0.781 42.838 42.059 -0.003 0.000 1.143 103 L HN 0.680 nan 8.230 nan 0.000 0.452 104 A N 2.958 125.791 122.820 0.022 0.000 2.532 104 A HA 0.755 5.086 4.320 0.019 0.000 0.290 104 A C -1.507 176.088 177.584 0.017 0.000 1.143 104 A CA -0.507 51.607 52.037 0.128 0.000 0.728 104 A CB 1.760 20.836 19.000 0.127 0.000 1.317 104 A HN 0.828 nan 8.150 nan 0.000 0.414 105 H N -0.409 118.670 119.070 0.016 0.000 3.179 105 H HA 0.499 5.067 4.556 0.019 0.000 0.331 105 H C 0.425 175.738 175.328 -0.025 0.000 1.013 105 H CA 0.105 56.153 56.048 0.001 0.000 1.430 105 H CB 1.628 31.474 29.762 0.141 0.000 1.895 105 H HN 0.858 nan 8.280 nan 0.000 0.468 106 A N 3.823 126.592 122.820 -0.085 0.000 2.172 106 A HA 0.257 4.588 4.320 0.019 0.000 0.216 106 A C 1.855 179.615 177.584 0.294 0.000 1.154 106 A CA 1.262 53.233 52.037 -0.110 0.000 0.701 106 A CB -0.976 17.865 19.000 -0.265 0.000 0.789 106 A HN 1.271 nan 8.150 nan 0.000 0.465 107 G N 0.623 109.735 108.800 0.519 0.000 2.634 107 G HA2 -0.458 3.513 3.960 0.019 0.000 0.309 107 G HA3 -0.458 3.513 3.960 0.019 0.000 0.309 107 G C 1.007 176.047 174.900 0.234 0.000 1.265 107 G CA 1.251 46.584 45.100 0.390 0.000 0.998 107 G HN 1.187 nan 8.290 nan 0.000 0.551 108 R N 0.844 121.437 120.500 0.156 0.000 2.357 108 R HA 0.155 4.507 4.340 0.019 0.000 0.202 108 R C 1.628 177.973 176.300 0.074 0.000 1.047 108 R CA 1.659 57.812 56.100 0.089 0.000 1.034 108 R CB -0.172 30.165 30.300 0.062 0.000 0.875 108 R HN 0.482 nan 8.270 nan 0.000 0.473 109 K N 0.886 121.341 120.400 0.091 0.000 2.387 109 K HA 0.240 4.572 4.320 0.019 0.000 0.198 109 K C -0.047 176.587 176.600 0.057 0.000 1.022 109 K CA 0.042 56.343 56.287 0.022 0.000 1.128 109 K CB 1.100 33.615 32.500 0.025 0.000 0.853 109 K HN 0.190 nan 8.250 nan 0.000 0.523 110 A N 2.078 124.928 122.820 0.051 0.000 2.454 110 A HA 0.035 4.366 4.320 0.019 0.000 0.260 110 A C -0.218 177.372 177.584 0.011 0.000 1.106 110 A CA -0.040 52.002 52.037 0.008 0.000 0.780 110 A CB -0.019 18.978 19.000 -0.004 0.000 1.044 110 A HN 0.270 nan 8.150 nan 0.000 0.498 111 E N 2.545 122.754 120.200 0.014 0.000 2.280 111 E HA 0.368 4.729 4.350 0.019 0.000 0.279 111 E C -0.944 175.663 176.600 0.011 0.000 1.325 111 E CA 0.092 56.506 56.400 0.022 0.000 1.486 111 E CB -0.014 29.709 29.700 0.040 0.000 1.466 111 E HN 0.609 nan 8.360 nan 0.000 0.473 112 L N 0.105 121.325 121.223 -0.005 0.000 2.333 112 L HA 0.440 4.791 4.340 0.019 0.000 0.263 112 L C 0.305 177.164 176.870 -0.018 0.000 1.014 112 L CA -1.156 53.676 54.840 -0.014 0.000 0.820 112 L CB 1.985 44.024 42.059 -0.033 0.000 1.352 112 L HN 0.118 nan 8.230 nan 0.000 0.421 113 E N 0.616 120.806 120.200 -0.017 0.000 2.373 113 E HA 0.527 4.888 4.350 0.019 0.000 0.263 113 E C 0.119 176.701 176.600 -0.030 0.000 1.073 113 E CA 0.208 56.596 56.400 -0.020 0.000 0.894 113 E CB 1.208 30.900 29.700 -0.013 0.000 1.008 113 E HN 0.814 nan 8.360 nan 0.000 0.420 114 G N 2.387 111.165 108.800 -0.037 0.000 2.663 114 G HA2 -0.171 3.800 3.960 0.019 0.000 0.686 114 G HA3 -0.171 3.800 3.960 0.019 0.000 0.686 114 G C -1.023 173.824 174.900 -0.088 0.000 1.288 114 G CA -0.957 44.115 45.100 -0.047 0.000 0.836 114 G HN 0.544 nan 8.290 nan 0.000 0.584 115 D N 0.181 120.502 120.400 -0.131 0.000 2.488 115 D HA 0.386 5.037 4.640 0.019 0.000 0.238 115 D C 1.244 177.301 176.300 -0.406 0.000 1.138 115 D CA 1.196 55.020 54.000 -0.294 0.000 0.873 115 D CB 0.664 41.228 40.800 -0.395 0.000 1.183 115 D HN 0.809 nan 8.370 nan 0.000 0.458 116 I N -1.858 118.437 120.570 -0.457 0.000 2.797 116 I HA 0.631 4.812 4.170 0.019 0.000 0.307 116 I C -0.720 175.063 176.117 -0.556 0.000 1.033 116 I CA -0.978 60.137 61.300 -0.308 0.000 1.071 116 I CB 1.415 39.364 38.000 -0.084 0.000 1.255 116 I HN -0.025 nan 8.210 nan 0.000 0.445 117 F N 2.071 122.064 119.950 0.072 0.000 2.556 117 F HA 0.932 5.475 4.527 0.027 0.000 0.327 117 F C 0.395 176.213 175.800 0.031 0.000 1.059 117 F CA -0.547 57.478 58.000 0.043 0.000 0.953 117 F CB 1.982 41.006 39.000 0.040 0.000 1.227 117 F HN 0.833 nan 8.300 nan 0.000 0.478 118 A N 1.042 123.956 122.820 0.156 0.000 2.586 118 A HA 0.601 4.932 4.320 0.019 0.000 0.290 118 A C -2.448 175.043 177.584 -0.155 0.000 1.086 118 A CA -1.079 50.966 52.037 0.013 0.000 0.665 118 A CB 0.836 19.814 19.000 -0.037 0.000 1.279 118 A HN 0.399 nan 8.150 nan 0.000 0.423 119 P HA 0.027 nan 4.420 nan 0.000 0.219 119 P C 0.488 177.547 177.300 -0.402 0.000 1.150 119 P CA 1.211 63.770 63.100 -0.901 0.000 0.814 119 P CB 0.276 30.970 31.700 -1.677 0.000 0.787 120 S N -1.283 114.241 115.700 -0.294 0.000 2.595 120 S HA 0.586 5.067 4.470 0.019 0.000 0.281 120 S C -0.429 174.079 174.600 -0.152 0.000 1.117 120 S CA -0.534 57.550 58.200 -0.193 0.000 0.873 120 S CB 1.893 64.954 63.200 -0.231 0.000 1.108 120 S HN 0.098 nan 8.310 nan 0.000 0.477 121 A N 2.285 125.038 122.820 -0.111 0.000 3.048 121 A HA 0.504 4.835 4.320 0.019 0.000 0.264 121 A C -0.289 177.236 177.584 -0.099 0.000 1.796 121 A CA 0.020 52.003 52.037 -0.090 0.000 1.445 121 A CB -1.141 17.822 19.000 -0.062 0.000 1.074 121 A HN 0.636 nan 8.150 nan 0.000 0.621 122 I N 1.275 121.774 120.570 -0.119 0.000 2.478 122 I HA 0.447 4.628 4.170 0.019 0.000 0.287 122 I C 0.565 176.642 176.117 -0.067 0.000 1.042 122 I CA -0.558 60.671 61.300 -0.117 0.000 1.067 122 I CB 1.934 39.813 38.000 -0.203 0.000 1.233 122 I HN 0.426 nan 8.210 nan 0.000 0.431 123 A N 4.594 127.391 122.820 -0.039 0.000 2.386 123 A HA 0.227 4.558 4.320 0.019 0.000 0.248 123 A C 0.622 178.226 177.584 0.033 0.000 1.082 123 A CA -0.072 51.971 52.037 0.010 0.000 0.789 123 A CB 0.170 19.175 19.000 0.008 0.000 1.025 123 A HN 0.781 nan 8.150 nan 0.000 0.490 124 F N 1.233 121.149 119.950 -0.056 0.000 2.102 124 F HA -0.018 4.521 4.527 0.018 0.000 0.298 124 F C 0.743 176.498 175.800 -0.075 0.000 1.105 124 F CA 2.342 60.294 58.000 -0.080 0.000 1.239 124 F CB 0.043 38.999 39.000 -0.073 0.000 0.991 124 F HN 0.764 nan 8.300 nan 0.000 0.474 125 D N -2.126 118.156 120.400 -0.196 0.000 2.946 125 D HA 0.057 4.708 4.640 0.019 0.000 0.337 125 D C 0.686 176.966 176.300 -0.033 0.000 1.332 125 D CA -0.025 53.839 54.000 -0.226 0.000 0.935 125 D CB 0.094 40.718 40.800 -0.293 0.000 1.440 125 D HN 0.114 nan 8.370 nan 0.000 0.540 126 E N -1.152 119.041 120.200 -0.011 0.000 2.153 126 E HA -0.196 4.165 4.350 0.019 0.000 0.194 126 E C 0.710 177.328 176.600 0.030 0.000 0.988 126 E CA 1.117 57.520 56.400 0.006 0.000 0.811 126 E CB 0.092 29.791 29.700 -0.002 0.000 0.746 126 E HN 0.289 nan 8.360 nan 0.000 0.466 127 Q N 0.305 120.144 119.800 0.065 0.000 2.246 127 Q HA 0.206 4.557 4.340 0.019 0.000 0.202 127 Q C -0.334 175.722 176.000 0.095 0.000 0.883 127 Q CA 0.062 55.910 55.803 0.074 0.000 0.952 127 Q CB 1.377 30.167 28.738 0.087 0.000 1.078 127 Q HN -0.003 nan 8.270 nan 0.000 0.493 128 S N 0.304 116.066 115.700 0.104 0.000 2.568 128 S HA 0.713 5.194 4.470 0.019 0.000 0.302 128 S C -0.278 174.357 174.600 0.059 0.000 1.082 128 S CA -0.741 57.526 58.200 0.112 0.000 1.009 128 S CB 1.941 65.265 63.200 0.207 0.000 1.069 128 S HN 0.331 nan 8.310 nan 0.000 0.500 129 A N 1.696 124.540 122.820 0.039 0.000 2.386 129 A HA 0.521 4.852 4.320 0.019 0.000 0.248 129 A C 0.353 177.934 177.584 -0.004 0.000 1.082 129 A CA -0.274 51.767 52.037 0.005 0.000 0.789 129 A CB -0.179 18.812 19.000 -0.014 0.000 1.025 129 A HN 0.665 nan 8.150 nan 0.000 0.490 130 T N 4.771 119.310 114.554 -0.025 0.000 2.814 130 T HA 0.422 4.783 4.350 0.019 0.000 0.297 130 T C -1.999 172.660 174.700 -0.068 0.000 0.956 130 T CA -0.376 61.701 62.100 -0.038 0.000 1.123 130 T CB 0.437 69.280 68.868 -0.041 0.000 0.902 130 T HN 0.623 nan 8.240 nan 0.000 0.528 131 P HA 0.286 nan 4.420 nan 0.000 0.276 131 P C -0.660 176.555 177.300 -0.142 0.000 1.252 131 P CA -0.507 62.523 63.100 -0.117 0.000 0.802 131 P CB 0.727 32.387 31.700 -0.066 0.000 1.035 132 V N 1.517 121.290 119.914 -0.235 0.000 2.498 132 V HA 0.114 4.245 4.120 0.019 0.000 0.279 132 V C 1.142 177.215 176.094 -0.034 0.000 1.048 132 V CA -0.234 61.960 62.300 -0.176 0.000 0.967 132 V CB 0.503 32.130 31.823 -0.327 0.000 0.988 132 V HN 0.661 nan 8.190 nan 0.000 0.473 136 A N 0.976 123.834 122.820 0.062 0.000 1.948 136 A HA -0.081 4.250 4.320 0.019 0.000 0.220 136 A C 1.941 179.558 177.584 0.055 0.000 1.177 136 A CA 1.934 54.040 52.037 0.115 0.000 0.636 136 A CB -0.888 18.216 19.000 0.173 0.000 0.815 136 A HN 0.797 nan 8.150 nan 0.000 0.449 137 E N -0.391 119.826 120.200 0.029 0.000 2.107 137 E HA -0.152 4.209 4.350 0.019 0.000 0.191 137 E C 1.997 178.571 176.600 -0.043 0.000 0.982 137 E CA 1.379 57.783 56.400 0.006 0.000 0.809 137 E CB -0.156 29.548 29.700 0.008 0.000 0.756 137 E HN 0.576 nan 8.360 nan 0.000 0.459 138 K N 0.690 121.045 120.400 -0.076 0.000 2.148 138 K HA -0.066 4.265 4.320 0.019 0.000 0.204 138 K C 1.941 178.427 176.600 -0.191 0.000 1.050 138 K CA 0.785 56.983 56.287 -0.149 0.000 0.942 138 K CB -0.331 32.061 32.500 -0.180 0.000 0.724 138 K HN -0.073 nan 8.250 nan 0.000 0.446 139 V N 1.187 120.963 119.914 -0.230 0.000 2.358 139 V HA -0.216 3.915 4.120 0.019 0.000 0.246 139 V C 2.022 177.985 176.094 -0.219 0.000 1.047 139 V CA 1.983 64.025 62.300 -0.430 0.000 1.035 139 V CB -0.395 30.946 31.823 -0.803 0.000 0.658 139 V HN 0.337 nan 8.190 nan 0.000 0.452 140 K N -0.108 120.233 120.400 -0.098 0.000 2.148 140 K HA -0.161 4.171 4.320 0.019 0.000 0.204 140 K C 2.073 178.683 176.600 0.018 0.000 1.050 140 K CA 1.414 57.710 56.287 0.016 0.000 0.942 140 K CB -0.155 32.379 32.500 0.058 0.000 0.724 140 K HN 0.576 nan 8.250 nan 0.000 0.446 141 E N 0.193 120.382 120.200 -0.018 0.000 2.106 141 E HA -0.114 4.247 4.350 0.019 0.000 0.192 141 E C 1.879 178.489 176.600 0.016 0.000 0.984 141 E CA 1.314 57.706 56.400 -0.014 0.000 0.806 141 E CB -0.058 29.609 29.700 -0.054 0.000 0.750 141 E HN 0.258 nan 8.360 nan 0.000 0.458 142 T N 1.030 115.597 114.554 0.022 0.000 2.821 142 T HA -0.107 4.254 4.350 0.019 0.000 0.267 142 T C 2.156 177.020 174.700 0.273 0.000 1.046 142 T CA 0.847 63.025 62.100 0.130 0.000 1.139 142 T CB -0.173 68.768 68.868 0.122 0.000 0.871 142 T HN -0.028 nan 8.240 nan 0.000 0.454 143 V N 1.694 121.738 119.914 0.216 0.000 2.287 143 V HA -0.179 3.953 4.120 0.019 0.000 0.248 143 V C 2.787 178.952 176.094 0.119 0.000 1.053 143 V CA 1.504 63.875 62.300 0.119 0.000 1.027 143 V CB -0.581 31.272 31.823 0.049 0.000 0.646 143 V HN 0.394 nan 8.190 nan 0.000 0.447 144 Q N -0.158 119.694 119.800 0.086 0.000 2.170 144 Q HA -0.202 4.149 4.340 0.019 0.000 0.203 144 Q C 2.188 178.229 176.000 0.067 0.000 0.976 144 Q CA 1.448 57.289 55.803 0.063 0.000 0.858 144 Q CB -0.304 28.458 28.738 0.041 0.000 0.907 144 Q HN 0.730 nan 8.270 nan 0.000 0.433 145 E N -0.588 119.655 120.200 0.072 0.000 2.150 145 E HA -0.109 4.252 4.350 0.019 0.000 0.193 145 E C 1.682 178.266 176.600 -0.028 0.000 0.985 145 E CA 0.491 56.901 56.400 0.017 0.000 0.814 145 E CB -0.116 29.576 29.700 -0.014 0.000 0.752 145 E HN 0.267 nan 8.360 nan 0.000 0.466 146 F N 1.461 121.392 119.950 -0.032 0.000 2.186 146 F HA -0.110 4.424 4.527 0.011 0.000 0.299 146 F C 2.431 178.186 175.800 -0.075 0.000 1.090 146 F CA 1.117 59.074 58.000 -0.072 0.000 1.307 146 F CB 0.016 38.933 39.000 -0.138 0.000 1.019 146 F HN -0.138 nan 8.300 nan 0.000 0.489 147 K N 0.312 120.788 120.400 0.128 0.000 2.026 147 K HA -0.230 4.101 4.320 0.019 0.000 0.208 147 K C 2.011 178.631 176.600 0.034 0.000 1.048 147 K CA 1.707 58.032 56.287 0.064 0.000 0.929 147 K CB -0.182 32.350 32.500 0.053 0.000 0.713 147 K HN 0.273 nan 8.250 nan 0.000 0.439 148 Q N -0.217 119.600 119.800 0.028 0.000 2.084 148 Q HA -0.128 4.223 4.340 0.019 0.000 0.202 148 Q C 2.071 178.066 176.000 -0.009 0.000 0.978 148 Q CA 1.632 57.444 55.803 0.016 0.000 0.844 148 Q CB -0.145 28.608 28.738 0.025 0.000 0.898 148 Q HN 0.434 nan 8.270 nan 0.000 0.426 149 A N 0.894 123.690 122.820 -0.040 0.000 1.902 149 A HA -0.119 4.212 4.320 0.019 0.000 0.217 149 A C 2.274 179.773 177.584 -0.141 0.000 1.181 149 A CA 1.540 53.520 52.037 -0.094 0.000 0.623 149 A CB -0.809 18.094 19.000 -0.163 0.000 0.818 149 A HN 0.403 nan 8.150 nan 0.000 0.443 150 A N -0.113 122.633 122.820 -0.124 0.000 1.933 150 A HA 0.165 4.496 4.320 0.019 0.000 0.218 150 A C 2.484 179.991 177.584 -0.129 0.000 1.175 150 A CA 2.009 53.928 52.037 -0.196 0.000 0.628 150 A CB -0.961 17.964 19.000 -0.125 0.000 0.814 150 A HN 1.047 nan 8.150 nan 0.000 0.444 151 A N -0.108 122.695 122.820 -0.030 0.000 1.933 151 A HA -0.167 4.164 4.320 0.019 0.000 0.218 151 A C 2.249 179.837 177.584 0.006 0.000 1.175 151 A CA 1.487 53.537 52.037 0.022 0.000 0.628 151 A CB -0.446 18.575 19.000 0.035 0.000 0.814 151 A HN 0.565 nan 8.150 nan 0.000 0.444 152 R N -0.579 119.909 120.500 -0.020 0.000 2.075 152 R HA -0.031 4.321 4.340 0.019 0.000 0.232 152 R C 2.487 178.780 176.300 -0.010 0.000 1.126 152 R CA 1.109 57.210 56.100 0.001 0.000 0.963 152 R CB -0.477 29.830 30.300 0.012 0.000 0.858 152 R HN 0.501 nan 8.270 nan 0.000 0.435 153 A N 1.772 124.517 122.820 -0.124 0.000 1.902 153 A HA -0.218 4.114 4.320 0.019 0.000 0.217 153 A C 2.109 179.677 177.584 -0.026 0.000 1.181 153 A CA 1.524 53.466 52.037 -0.159 0.000 0.623 153 A CB -0.367 18.314 19.000 -0.532 0.000 0.818 153 A HN 0.235 nan 8.150 nan 0.000 0.443 154 K N -0.237 120.125 120.400 -0.064 0.000 2.026 154 K HA -0.208 4.123 4.320 0.019 0.000 0.208 154 K C 2.090 178.767 176.600 0.129 0.000 1.048 154 K CA 1.706 58.073 56.287 0.133 0.000 0.929 154 K CB -0.205 32.477 32.500 0.304 0.000 0.713 154 K HN 0.614 nan 8.250 nan 0.000 0.439 155 E N -0.114 120.136 120.200 0.084 0.000 2.110 155 E HA -0.170 4.191 4.350 0.019 0.000 0.193 155 E C 1.529 178.158 176.600 0.047 0.000 0.988 155 E CA 1.037 57.475 56.400 0.064 0.000 0.804 155 E CB -0.118 29.612 29.700 0.050 0.000 0.745 155 E HN 0.434 nan 8.360 nan 0.000 0.458 156 A N -0.017 122.838 122.820 0.059 0.000 2.209 156 A HA 0.138 4.469 4.320 0.019 0.000 0.212 156 A C 1.734 179.253 177.584 -0.109 0.000 1.158 156 A CA 1.102 53.152 52.037 0.023 0.000 0.742 156 A CB -0.485 18.591 19.000 0.127 0.000 0.790 156 A HN 0.528 nan 8.150 nan 0.000 0.472 157 G N -2.350 106.418 108.800 -0.055 0.000 2.131 157 G HA2 -0.217 3.754 3.960 0.019 0.000 0.223 157 G HA3 -0.217 3.754 3.960 0.019 0.000 0.223 157 G C -0.027 174.781 174.900 -0.154 0.000 0.990 157 G CA -0.116 44.929 45.100 -0.092 0.000 0.671 157 G HN 0.293 nan 8.290 nan 0.000 0.521 158 F N 1.064 120.952 119.950 -0.104 0.000 2.506 158 F HA 0.317 4.856 4.527 0.019 0.000 0.351 158 F C 1.584 177.379 175.800 -0.008 0.000 1.136 158 F CA 0.385 58.291 58.000 -0.156 0.000 1.298 158 F CB 0.661 39.452 39.000 -0.349 0.000 1.145 158 F HN 0.008 nan 8.300 nan 0.000 0.593 159 D N 0.907 121.421 120.400 0.190 0.000 2.240 159 D HA 0.057 4.708 4.640 0.019 0.000 0.206 159 D C 0.005 176.473 176.300 0.281 0.000 0.963 159 D CA 1.077 55.207 54.000 0.216 0.000 0.863 159 D CB 0.525 41.377 40.800 0.087 0.000 0.973 159 D HN 0.062 nan 8.370 nan 0.000 0.501 160 V N 1.289 121.251 119.914 0.079 0.000 2.876 160 V HA 0.420 4.551 4.120 0.019 0.000 0.312 160 V C -0.349 175.540 176.094 -0.342 0.000 1.085 160 V CA -0.795 61.442 62.300 -0.105 0.000 0.945 160 V CB 3.069 34.617 31.823 -0.458 0.000 1.017 160 V HN -0.110 nan 8.190 nan 0.000 0.428 161 I N 2.743 123.079 120.570 -0.389 0.000 2.465 161 I HA 0.523 4.704 4.170 0.019 0.000 0.291 161 I C -0.404 175.548 176.117 -0.274 0.000 1.014 161 I CA -0.345 60.645 61.300 -0.517 0.000 1.093 161 I CB 2.088 39.604 38.000 -0.807 0.000 1.267 161 I HN 0.755 nan 8.210 nan 0.000 0.431 162 E N 6.890 126.963 120.200 -0.213 0.000 2.210 162 E HA 0.435 4.797 4.350 0.019 0.000 0.266 162 E C -1.321 175.270 176.600 -0.015 0.000 0.883 162 E CA -0.756 55.631 56.400 -0.021 0.000 0.761 162 E CB 1.659 31.400 29.700 0.068 0.000 1.156 162 E HN 0.355 nan 8.360 nan 0.000 0.412 163 I N 4.113 124.702 120.570 0.032 0.000 2.342 163 I HA 0.097 4.278 4.170 0.019 0.000 0.291 163 I C 0.052 176.230 176.117 0.102 0.000 1.010 163 I CA -0.478 60.848 61.300 0.044 0.000 1.308 163 I CB 0.653 38.609 38.000 -0.074 0.000 1.400 163 I HN 0.631 nan 8.210 nan 0.000 0.488 164 H N 7.059 126.173 119.070 0.072 0.000 3.008 164 H HA 0.426 4.993 4.556 0.018 0.000 0.268 164 H C 0.146 175.521 175.328 0.079 0.000 1.323 164 H CA -0.464 55.631 56.048 0.079 0.000 1.401 164 H CB 0.616 30.462 29.762 0.140 0.000 1.556 164 H HN 0.631 nan 8.280 nan 0.000 0.502 165 A N 3.852 126.814 122.820 0.237 0.000 2.713 165 A HA 0.638 4.969 4.320 0.019 0.000 0.296 165 A C 0.508 178.139 177.584 0.078 0.000 1.255 165 A CA 0.273 52.366 52.037 0.092 0.000 0.955 165 A CB -0.158 18.826 19.000 -0.028 0.000 1.149 165 A HN 0.664 nan 8.150 nan 0.000 0.538 166 A N -1.351 121.573 122.820 0.173 0.000 2.470 166 A HA 0.689 5.020 4.320 0.019 0.000 0.271 166 A C 0.302 177.958 177.584 0.120 0.000 1.269 166 A CA -0.269 51.781 52.037 0.020 0.000 0.828 166 A CB 0.023 18.914 19.000 -0.181 0.000 1.374 166 A HN 0.741 nan 8.150 nan 0.000 0.454 167 H N -1.066 118.106 119.070 0.169 0.000 2.741 167 H HA -0.198 4.370 4.556 0.019 0.000 0.305 167 H C 1.265 176.313 175.328 -0.467 0.000 1.169 167 H CA 0.999 56.994 56.048 -0.089 0.000 1.144 167 H CB -1.474 28.219 29.762 -0.115 0.000 1.397 167 H HN 2.208 nan 8.280 nan 0.000 0.409 168 G N -1.436 107.385 108.800 0.036 0.000 2.166 168 G HA2 -0.384 3.587 3.960 0.019 0.000 0.260 168 G HA3 -0.384 3.587 3.960 0.019 0.000 0.260 168 G C 0.163 174.918 174.900 -0.242 0.000 0.986 168 G CA 0.806 45.719 45.100 -0.312 0.000 0.683 168 G HN 0.701 nan 8.290 nan 0.000 0.527 169 Y N -1.676 118.659 120.300 0.059 0.000 2.314 169 Y HA 0.452 5.013 4.550 0.018 0.000 0.359 169 Y C 1.929 177.908 175.900 0.132 0.000 1.360 169 Y CA -0.764 57.357 58.100 0.035 0.000 1.697 169 Y CB 0.027 38.431 38.460 -0.093 0.000 1.630 169 Y HN 0.036 nan 8.280 nan 0.000 0.583 170 L N 0.735 122.197 121.223 0.399 0.000 1.991 170 L HA -0.304 4.047 4.340 0.019 0.000 0.221 170 L C 1.884 179.029 176.870 0.458 0.000 1.079 170 L CA 1.921 56.983 54.840 0.370 0.000 0.778 170 L CB -0.889 41.344 42.059 0.290 0.000 0.893 170 L HN 0.652 nan 8.230 nan 0.000 0.437 171 I N -1.726 119.082 120.570 0.397 0.000 2.226 171 I HA -0.335 3.846 4.170 0.019 0.000 0.245 171 I C 2.540 178.866 176.117 0.348 0.000 1.100 171 I CA 1.422 62.921 61.300 0.332 0.000 1.374 171 I CB -0.718 37.286 38.000 0.008 0.000 1.057 171 I HN 0.455 nan 8.210 nan 0.000 0.413 172 H N 1.657 120.830 119.070 0.173 0.000 2.352 172 H HA -0.176 4.390 4.556 0.017 0.000 0.299 172 H C 1.990 177.415 175.328 0.162 0.000 1.097 172 H CA 1.888 58.021 56.048 0.142 0.000 1.311 172 H CB -0.127 29.691 29.762 0.094 0.000 1.377 172 H HN 0.381 nan 8.280 nan 0.000 0.504 173 E N -0.995 119.347 120.200 0.237 0.000 2.118 173 E HA -0.161 4.200 4.350 0.019 0.000 0.195 173 E C 2.082 178.734 176.600 0.087 0.000 0.992 173 E CA 1.180 57.628 56.400 0.080 0.000 0.804 173 E CB -0.206 29.521 29.700 0.044 0.000 0.741 173 E HN 0.393 nan 8.360 nan 0.000 0.458 174 F N 0.462 120.467 119.950 0.090 0.000 2.206 174 F HA -0.078 4.464 4.527 0.025 0.000 0.298 174 F C 2.005 177.878 175.800 0.120 0.000 1.090 174 F CA 0.833 58.880 58.000 0.079 0.000 1.323 174 F CB -0.116 38.935 39.000 0.086 0.000 1.028 174 F HN -0.032 nan 8.300 nan 0.000 0.492 175 L N -1.314 120.095 121.223 0.309 0.000 2.083 175 L HA -0.131 4.220 4.340 0.019 0.000 0.209 175 L C 1.274 178.306 176.870 0.270 0.000 1.083 175 L CA 0.710 55.666 54.840 0.195 0.000 0.752 175 L CB -0.565 41.524 42.059 0.050 0.000 0.899 175 L HN -0.032 nan 8.230 nan 0.000 0.433 176 S N -0.016 115.848 115.700 0.273 0.000 2.499 176 S HA 0.236 4.718 4.470 0.019 0.000 0.279 176 S C -1.438 173.262 174.600 0.168 0.000 1.219 176 S CA -1.657 56.684 58.200 0.234 0.000 1.062 176 S CB 1.142 64.479 63.200 0.229 0.000 0.978 176 S HN -0.045 nan 8.310 nan 0.000 0.489 177 P HA -0.046 nan 4.420 nan 0.000 0.226 177 P C 1.288 178.709 177.300 0.203 0.000 1.153 177 P CA 0.701 63.897 63.100 0.160 0.000 0.777 177 P CB 0.088 31.858 31.700 0.117 0.000 0.794 178 L N 0.082 121.397 121.223 0.153 0.000 2.217 178 L HA -0.074 4.277 4.340 0.019 0.000 0.211 178 L C 2.357 179.261 176.870 0.057 0.000 1.107 178 L CA 1.897 56.821 54.840 0.140 0.000 0.783 178 L CB -0.632 41.475 42.059 0.080 0.000 0.919 178 L HN 0.140 nan 8.230 nan 0.000 0.442 179 S N -2.915 112.784 115.700 -0.002 0.000 2.526 179 S HA 0.091 4.573 4.470 0.019 0.000 0.220 179 S C 0.694 175.184 174.600 -0.184 0.000 1.017 179 S CA -0.447 57.672 58.200 -0.135 0.000 0.930 179 S CB 0.038 63.177 63.200 -0.102 0.000 0.856 179 S HN 0.231 nan 8.310 nan 0.000 0.497 180 N N 1.448 120.131 118.700 -0.028 0.000 2.558 180 N HA 0.275 5.026 4.740 0.019 0.000 0.242 180 N C -1.008 174.636 175.510 0.223 0.000 0.979 180 N CA -0.184 52.846 53.050 -0.033 0.000 0.931 180 N CB 0.642 39.113 38.487 -0.027 0.000 1.122 180 N HN 0.150 nan 8.380 nan 0.000 0.508 181 H N 1.496 120.523 119.070 -0.072 0.000 2.528 181 H HA 0.302 4.868 4.556 0.018 0.000 0.282 181 H C 0.098 175.409 175.328 -0.028 0.000 1.097 181 H CA -0.243 55.785 56.048 -0.035 0.000 1.121 181 H CB 0.279 30.022 29.762 -0.033 0.000 1.590 181 H HN 0.342 nan 8.280 nan 0.000 0.553 182 R N 0.395 120.939 120.500 0.075 0.000 2.734 182 R HA 0.075 4.426 4.340 0.019 0.000 0.266 182 R C 0.758 177.097 176.300 0.065 0.000 1.044 182 R CA 1.033 57.165 56.100 0.053 0.000 1.128 182 R CB 0.396 30.725 30.300 0.048 0.000 1.010 182 R HN 0.261 nan 8.270 nan 0.000 0.461 183 T N -3.179 111.409 114.554 0.057 0.000 3.132 183 T HA 0.053 4.414 4.350 0.019 0.000 0.274 183 T C 0.058 174.784 174.700 0.044 0.000 1.011 183 T CA -0.539 61.587 62.100 0.044 0.000 0.899 183 T CB -0.149 68.737 68.868 0.031 0.000 1.089 183 T HN 0.646 nan 8.240 nan 0.000 0.543 184 D N 1.476 121.915 120.400 0.064 0.000 2.541 184 D HA 0.121 4.772 4.640 0.019 0.000 0.276 184 D C 1.406 177.720 176.300 0.023 0.000 1.190 184 D CA -0.585 53.447 54.000 0.053 0.000 1.095 184 D CB 0.265 41.118 40.800 0.090 0.000 1.173 184 D HN 0.330 nan 8.370 nan 0.000 0.604 185 E N -1.178 118.988 120.200 -0.056 0.000 2.401 185 E HA -0.202 4.160 4.350 0.019 0.000 0.199 185 E C 0.653 177.090 176.600 -0.273 0.000 1.023 185 E CA 0.952 57.228 56.400 -0.206 0.000 0.859 185 E CB -0.556 28.931 29.700 -0.355 0.000 0.780 185 E HN 0.516 nan 8.360 nan 0.000 0.523 186 Y N 0.538 120.896 120.300 0.097 0.000 2.524 186 Y HA 0.402 4.953 4.550 0.001 0.000 0.266 186 Y C 0.865 176.871 175.900 0.176 0.000 1.180 186 Y CA -0.196 58.005 58.100 0.169 0.000 1.244 186 Y CB 1.393 40.009 38.460 0.259 0.000 1.125 186 Y HN 0.122 nan 8.280 nan 0.000 0.524 187 G N -1.798 107.124 108.800 0.203 0.000 2.695 187 G HA2 0.527 4.498 3.960 0.019 0.000 0.290 187 G HA3 0.527 4.498 3.960 0.019 0.000 0.290 187 G C 0.109 175.073 174.900 0.108 0.000 1.410 187 G CA -0.179 45.013 45.100 0.153 0.000 0.844 187 G HN 0.295 nan 8.290 nan 0.000 0.478 188 G N -0.072 108.788 108.800 0.100 0.000 3.355 188 G HA2 0.059 4.030 3.960 0.019 0.000 0.247 188 G HA3 0.059 4.030 3.960 0.019 0.000 0.247 188 G C 1.026 175.983 174.900 0.095 0.000 1.818 188 G CA 0.750 45.895 45.100 0.076 0.000 1.309 188 G HN 2.296 nan 8.290 nan 0.000 0.546 189 S N 2.308 118.067 115.700 0.098 0.000 2.600 189 S HA 0.561 5.042 4.470 0.019 0.000 0.265 189 S C -1.054 173.663 174.600 0.195 0.000 1.325 189 S CA 0.017 58.289 58.200 0.121 0.000 1.002 189 S CB 1.888 65.146 63.200 0.096 0.000 0.921 189 S HN 0.347 nan 8.310 nan 0.000 0.554 190 P HA -0.058 nan 4.420 nan 0.000 0.216 190 P C 1.060 178.674 177.300 0.524 0.000 1.150 190 P CA 1.195 64.543 63.100 0.414 0.000 0.837 190 P CB -0.005 31.916 31.700 0.369 0.000 0.786 191 E N -0.796 119.601 120.200 0.329 0.000 2.051 191 E HA -0.175 4.186 4.350 0.019 0.000 0.192 191 E C 1.853 178.524 176.600 0.118 0.000 0.991 191 E CA 1.225 57.655 56.400 0.051 0.000 0.799 191 E CB -0.810 28.829 29.700 -0.102 0.000 0.748 191 E HN 0.198 nan 8.360 nan 0.000 0.449 192 N N 0.173 118.949 118.700 0.128 0.000 2.188 192 N HA -0.062 4.689 4.740 0.019 0.000 0.184 192 N C 1.496 177.143 175.510 0.228 0.000 1.018 192 N CA 0.799 53.918 53.050 0.116 0.000 0.858 192 N CB -0.049 38.488 38.487 0.082 0.000 0.989 192 N HN 0.064 nan 8.380 nan 0.000 0.426 193 R N -0.897 119.771 120.500 0.280 0.000 2.148 193 R HA -0.091 4.260 4.340 0.019 0.000 0.227 193 R C 1.460 177.948 176.300 0.314 0.000 1.103 193 R CA 0.769 57.062 56.100 0.322 0.000 0.983 193 R CB -0.189 30.295 30.300 0.307 0.000 0.874 193 R HN 0.355 nan 8.270 nan 0.000 0.451 194 Y N 0.891 121.287 120.300 0.160 0.000 2.517 194 Y HA 0.020 4.583 4.550 0.021 0.000 0.281 194 Y C 2.266 178.194 175.900 0.046 0.000 1.125 194 Y CA 0.481 58.606 58.100 0.042 0.000 1.283 194 Y CB 0.009 38.589 38.460 0.199 0.000 1.042 194 Y HN -0.163 nan 8.280 nan 0.000 0.547 195 R N -0.430 120.150 120.500 0.133 0.000 2.119 195 R HA -0.262 4.089 4.340 0.019 0.000 0.246 195 R C 2.046 178.391 176.300 0.076 0.000 1.146 195 R CA 2.097 58.233 56.100 0.062 0.000 0.962 195 R CB -0.810 29.514 30.300 0.040 0.000 0.863 195 R HN 0.443 nan 8.270 nan 0.000 0.442 196 F N 1.218 121.147 119.950 -0.035 0.000 2.069 196 F HA -0.237 4.294 4.527 0.006 0.000 0.298 196 F C 1.925 177.476 175.800 -0.415 0.000 1.113 196 F CA 1.535 59.359 58.000 -0.294 0.000 1.214 196 F CB -0.779 37.780 39.000 -0.735 0.000 0.978 196 F HN 0.105 nan 8.300 nan 0.000 0.474 197 L N 0.932 121.810 121.223 -0.575 0.000 2.083 197 L HA -0.127 4.225 4.340 0.019 0.000 0.209 197 L C 2.603 179.057 176.870 -0.693 0.000 1.083 197 L CA 1.946 56.324 54.840 -0.770 0.000 0.752 197 L CB -1.041 40.557 42.059 -0.768 0.000 0.899 197 L HN 0.236 nan 8.230 nan 0.000 0.433 198 R N -0.332 119.731 120.500 -0.730 0.000 2.083 198 R HA -0.190 4.161 4.340 0.019 0.000 0.237 198 R C 2.104 178.267 176.300 -0.228 0.000 1.137 198 R CA 2.012 57.872 56.100 -0.400 0.000 0.951 198 R CB -0.243 29.948 30.300 -0.183 0.000 0.851 198 R HN 0.554 nan 8.270 nan 0.000 0.434 199 E N 0.183 120.260 120.200 -0.206 0.000 2.106 199 E HA -0.170 4.191 4.350 0.019 0.000 0.192 199 E C 2.106 178.587 176.600 -0.199 0.000 0.984 199 E CA 1.321 57.642 56.400 -0.131 0.000 0.806 199 E CB -0.093 29.591 29.700 -0.027 0.000 0.750 199 E HN 0.439 nan 8.360 nan 0.000 0.458 200 I N 1.067 121.408 120.570 -0.382 0.000 2.226 200 I HA -0.278 3.903 4.170 0.019 0.000 0.245 200 I C 2.379 178.340 176.117 -0.260 0.000 1.100 200 I CA 1.106 62.145 61.300 -0.435 0.000 1.374 200 I CB -0.214 37.274 38.000 -0.853 0.000 1.057 200 I HN 0.106 nan 8.210 nan 0.000 0.413 201 I N 0.524 120.949 120.570 -0.242 0.000 2.179 201 I HA -0.303 3.879 4.170 0.019 0.000 0.242 201 I C 2.114 178.204 176.117 -0.046 0.000 1.088 201 I CA 1.396 62.627 61.300 -0.114 0.000 1.357 201 I CB -0.492 37.460 38.000 -0.080 0.000 1.051 201 I HN 0.230 nan 8.210 nan 0.000 0.409 202 D N 0.578 120.946 120.400 -0.054 0.000 2.117 202 D HA -0.161 4.490 4.640 0.019 0.000 0.197 202 D C 2.171 178.467 176.300 -0.007 0.000 0.987 202 D CA 1.085 55.074 54.000 -0.019 0.000 0.829 202 D CB -0.190 40.596 40.800 -0.023 0.000 0.961 202 D HN 0.290 nan 8.370 nan 0.000 0.460 203 E N 0.404 120.591 120.200 -0.022 0.000 2.107 203 E HA -0.068 4.293 4.350 0.019 0.000 0.191 203 E C 2.428 179.045 176.600 0.028 0.000 0.982 203 E CA 0.193 56.594 56.400 0.001 0.000 0.809 203 E CB -0.195 29.501 29.700 -0.006 0.000 0.756 203 E HN 0.135 nan 8.360 nan 0.000 0.459 204 V N 1.612 121.541 119.914 0.025 0.000 2.407 204 V HA -0.223 3.908 4.120 0.019 0.000 0.248 204 V C 2.150 178.326 176.094 0.137 0.000 1.055 204 V CA 1.572 63.915 62.300 0.072 0.000 1.049 204 V CB -0.337 31.516 31.823 0.050 0.000 0.662 204 V HN 0.202 nan 8.190 nan 0.000 0.455 205 K N -0.479 119.982 120.400 0.102 0.000 2.442 205 K HA -0.111 4.220 4.320 0.019 0.000 0.198 205 K C 2.088 178.728 176.600 0.068 0.000 1.042 205 K CA 0.554 56.899 56.287 0.097 0.000 0.958 205 K CB -0.042 32.492 32.500 0.057 0.000 0.766 205 K HN 0.442 nan 8.250 nan 0.000 0.474 206 Q N -0.187 119.650 119.800 0.062 0.000 2.311 206 Q HA -0.056 4.295 4.340 0.019 0.000 0.203 206 Q C 1.928 177.966 176.000 0.062 0.000 0.954 206 Q CA 1.075 56.906 55.803 0.046 0.000 0.885 206 Q CB 0.492 29.251 28.738 0.036 0.000 0.963 206 Q HN 0.330 nan 8.270 nan 0.000 0.471 207 V N -5.423 114.553 119.914 0.104 0.000 3.502 207 V HA 0.322 4.454 4.120 0.019 0.000 0.288 207 V C 0.154 176.389 176.094 0.235 0.000 1.461 207 V CA -0.447 61.930 62.300 0.129 0.000 1.029 207 V CB 0.494 32.384 31.823 0.111 0.000 0.843 207 V HN 0.272 nan 8.190 nan 0.000 0.438 208 W N 1.118 122.413 121.300 -0.008 0.000 2.830 208 W HA 0.484 5.152 4.660 0.013 0.000 0.335 208 W C -1.065 175.450 176.519 -0.008 0.000 1.043 208 W CA -0.398 56.941 57.345 -0.011 0.000 1.239 208 W CB 2.319 31.767 29.460 -0.020 0.000 1.378 208 W HN 0.039 nan 8.180 nan 0.000 0.456 209 D N 2.833 122.881 120.400 -0.588 0.000 2.398 209 D HA 0.154 4.805 4.640 0.019 0.000 0.210 209 D C 1.016 176.845 176.300 -0.785 0.000 1.094 209 D CA 0.218 53.906 54.000 -0.521 0.000 0.839 209 D CB 0.732 41.349 40.800 -0.304 0.000 0.963 209 D HN 0.472 nan 8.370 nan 0.000 0.506 210 G N 0.852 108.636 108.800 -1.693 0.000 2.525 210 G HA2 0.352 4.323 3.960 0.019 0.000 0.287 210 G HA3 0.352 4.323 3.960 0.019 0.000 0.287 210 G C -2.559 172.111 174.900 -0.383 0.000 1.350 210 G CA -0.907 43.486 45.100 -1.180 0.000 1.039 210 G HN -0.071 nan 8.290 nan 0.000 0.513 211 P HA 0.152 nan 4.420 nan 0.000 0.262 211 P C -0.701 176.809 177.300 0.350 0.000 1.182 211 P CA 0.148 63.357 63.100 0.182 0.000 0.761 211 P CB 0.678 32.449 31.700 0.118 0.000 0.795 212 L N 5.680 127.111 121.223 0.347 0.000 2.372 212 L HA 0.558 4.909 4.340 0.019 0.000 0.274 212 L C -1.396 175.763 176.870 0.482 0.000 0.988 212 L CA -0.367 54.682 54.840 0.348 0.000 0.833 212 L CB 0.313 42.554 42.059 0.304 0.000 1.236 212 L HN 0.084 nan 8.230 nan 0.000 0.410 213 F N 4.151 124.160 119.950 0.098 0.000 2.483 213 F HA 0.748 5.285 4.527 0.017 0.000 0.329 213 F C -0.002 175.813 175.800 0.024 0.000 1.064 213 F CA -1.293 56.749 58.000 0.069 0.000 0.986 213 F CB 2.115 41.170 39.000 0.093 0.000 1.218 213 F HN 0.083 nan 8.300 nan 0.000 0.484 214 V N 2.265 122.287 119.914 0.181 0.000 2.569 214 V HA 0.416 4.547 4.120 0.019 0.000 0.301 214 V C -0.412 175.683 176.094 0.001 0.000 1.044 214 V CA -1.016 61.326 62.300 0.071 0.000 0.874 214 V CB 2.077 33.925 31.823 0.043 0.000 1.002 214 V HN 0.688 nan 8.190 nan 0.000 0.424 215 R N 3.945 124.431 120.500 -0.023 0.000 2.312 215 R HA 0.796 5.147 4.340 0.019 0.000 0.311 215 R C -0.746 175.496 176.300 -0.097 0.000 1.004 215 R CA -0.288 55.742 56.100 -0.116 0.000 0.902 215 R CB 1.645 31.826 30.300 -0.197 0.000 1.073 215 R HN 0.684 nan 8.270 nan 0.000 0.457 216 V N 0.218 120.036 119.914 -0.161 0.000 3.074 216 V HA 0.589 4.721 4.120 0.019 0.000 0.314 216 V C -0.617 175.283 176.094 -0.322 0.000 1.117 216 V CA -0.876 61.307 62.300 -0.195 0.000 1.014 216 V CB 2.240 33.982 31.823 -0.135 0.000 1.057 216 V HN 0.695 nan 8.190 nan 0.000 0.438 217 S N 1.591 117.024 115.700 -0.444 0.000 2.434 217 S HA 0.606 5.087 4.470 0.019 0.000 0.318 217 S C 1.095 175.205 174.600 -0.817 0.000 1.062 217 S CA 0.136 58.089 58.200 -0.412 0.000 1.116 217 S CB 0.876 63.938 63.200 -0.229 0.000 0.977 217 S HN 1.368 nan 8.310 nan 0.000 0.480 218 A N 2.819 125.054 122.820 -0.974 0.000 2.225 218 A HA 0.192 4.523 4.320 0.019 0.000 0.215 218 A C 1.071 177.969 177.584 -1.143 0.000 1.164 218 A CA 0.620 51.826 52.037 -1.384 0.000 0.710 218 A CB 0.003 18.217 19.000 -1.310 0.000 0.780 218 A HN 0.592 nan 8.150 nan 0.000 0.473 219 S N -2.121 113.059 115.700 -0.866 0.000 2.543 219 S HA 0.420 4.901 4.470 0.019 0.000 0.274 219 S C -1.042 173.359 174.600 -0.332 0.000 1.149 219 S CA -0.596 57.234 58.200 -0.618 0.000 0.866 219 S CB 1.127 63.725 63.200 -1.002 0.000 1.111 219 S HN 0.145 nan 8.310 nan 0.000 0.457 220 D N 1.387 121.733 120.400 -0.090 0.000 2.360 220 D HA 0.182 4.833 4.640 0.019 0.000 0.210 220 D C -0.187 176.255 176.300 0.237 0.000 1.047 220 D CA 0.384 54.471 54.000 0.144 0.000 0.854 220 D CB -0.192 40.712 40.800 0.172 0.000 0.936 220 D HN 0.663 nan 8.370 nan 0.000 0.514 221 Y N 0.100 120.469 120.300 0.116 0.000 3.721 221 Y HA -0.279 4.283 4.550 0.019 0.000 0.218 221 Y C -0.085 175.874 175.900 0.098 0.000 1.188 221 Y CA 0.579 58.751 58.100 0.120 0.000 1.607 221 Y CB -2.354 36.188 38.460 0.136 0.000 1.496 221 Y HN -0.153 nan 8.280 nan 0.000 0.626 222 T N -0.191 114.474 114.554 0.184 0.000 2.916 222 T HA 0.238 4.599 4.350 0.019 0.000 0.298 222 T C -0.472 174.286 174.700 0.096 0.000 1.031 222 T CA -1.176 61.006 62.100 0.135 0.000 0.993 222 T CB 1.762 70.703 68.868 0.121 0.000 1.045 222 T HN -0.029 nan 8.240 nan 0.000 0.454 223 D N 2.455 122.903 120.400 0.080 0.000 2.488 223 D HA 0.098 4.749 4.640 0.019 0.000 0.238 223 D C 0.720 177.053 176.300 0.056 0.000 1.138 223 D CA 0.632 54.669 54.000 0.061 0.000 0.873 223 D CB 0.636 41.467 40.800 0.051 0.000 1.183 223 D HN 0.643 nan 8.370 nan 0.000 0.458 224 K N -0.623 119.806 120.400 0.048 0.000 3.553 224 K HA -0.145 4.186 4.320 0.019 0.000 0.303 224 K C 0.798 177.435 176.600 0.061 0.000 1.327 224 K CA 1.043 57.357 56.287 0.046 0.000 0.983 224 K CB -1.298 31.228 32.500 0.043 0.000 1.275 224 K HN 0.591 nan 8.250 nan 0.000 0.453 225 G N 0.424 109.266 108.800 0.071 0.000 2.568 225 G HA2 0.635 4.606 3.960 0.019 0.000 0.293 225 G HA3 0.635 4.606 3.960 0.019 0.000 0.293 225 G C -0.172 174.778 174.900 0.083 0.000 1.347 225 G CA -0.910 44.246 45.100 0.092 0.000 1.039 225 G HN 0.034 nan 8.290 nan 0.000 0.523 226 L N 0.511 121.806 121.223 0.119 0.000 2.436 226 L HA 0.396 4.747 4.340 0.019 0.000 0.265 226 L C -0.063 176.836 176.870 0.049 0.000 1.168 226 L CA -0.558 54.339 54.840 0.095 0.000 0.815 226 L CB 1.121 43.299 42.059 0.199 0.000 1.109 226 L HN 0.754 nan 8.230 nan 0.000 0.462 227 D N 0.502 120.905 120.400 0.005 0.000 2.732 227 D HA 0.194 4.845 4.640 0.019 0.000 0.292 227 D C 0.522 176.811 176.300 -0.018 0.000 1.135 227 D CA -0.784 53.194 54.000 -0.035 0.000 1.071 227 D CB 0.886 41.671 40.800 -0.025 0.000 1.457 227 D HN 0.266 nan 8.370 nan 0.000 0.547 228 I N 0.586 121.133 120.570 -0.039 0.000 2.315 228 I HA -0.132 4.049 4.170 0.019 0.000 0.251 228 I C 2.020 178.110 176.117 -0.045 0.000 1.125 228 I CA 1.998 63.291 61.300 -0.010 0.000 1.392 228 I CB -0.804 37.272 38.000 0.127 0.000 1.065 228 I HN 0.570 nan 8.210 nan 0.000 0.424 229 A N -0.145 122.628 122.820 -0.079 0.000 1.902 229 A HA -0.227 4.104 4.320 0.019 0.000 0.217 229 A C 2.051 179.464 177.584 -0.285 0.000 1.181 229 A CA 2.069 54.018 52.037 -0.145 0.000 0.623 229 A CB -0.870 18.058 19.000 -0.121 0.000 0.818 229 A HN 0.514 nan 8.150 nan 0.000 0.443 230 D N -0.926 119.267 120.400 -0.345 0.000 2.117 230 D HA -0.140 4.511 4.640 0.019 0.000 0.197 230 D C 1.630 177.298 176.300 -1.053 0.000 0.987 230 D CA 1.272 54.857 54.000 -0.693 0.000 0.829 230 D CB -0.483 39.967 40.800 -0.585 0.000 0.961 230 D HN 0.593 nan 8.370 nan 0.000 0.460 231 H N 0.262 119.049 119.070 -0.471 0.000 2.462 231 H HA 0.070 4.637 4.556 0.018 0.000 0.292 231 H C 2.383 177.569 175.328 -0.237 0.000 1.049 231 H CA 0.308 56.209 56.048 -0.245 0.000 1.334 231 H CB 0.324 30.017 29.762 -0.115 0.000 1.404 231 H HN 0.199 nan 8.280 nan 0.000 0.544 232 I N 0.121 120.578 120.570 -0.188 0.000 2.315 232 I HA -0.141 4.040 4.170 0.019 0.000 0.248 232 I C 2.738 178.665 176.117 -0.317 0.000 1.117 232 I CA 1.001 62.195 61.300 -0.178 0.000 1.404 232 I CB -0.252 37.657 38.000 -0.152 0.000 1.071 232 I HN 0.199 nan 8.210 nan 0.000 0.419 233 G N 0.781 109.261 108.800 -0.534 0.000 2.404 233 G HA2 -0.228 3.744 3.960 0.019 0.000 0.215 233 G HA3 -0.228 3.744 3.960 0.019 0.000 0.215 233 G C 1.403 175.727 174.900 -0.959 0.000 1.174 233 G CA 0.452 45.065 45.100 -0.812 0.000 0.780 233 G HN 0.188 nan 8.290 nan 0.000 0.537 234 F N 1.918 121.480 119.950 -0.647 0.000 2.171 234 F HA 0.083 4.623 4.527 0.021 0.000 0.300 234 F C 3.006 178.681 175.800 -0.209 0.000 1.090 234 F CA 0.228 57.960 58.000 -0.448 0.000 1.293 234 F CB -0.969 37.966 39.000 -0.109 0.000 1.013 234 F HN 0.256 nan 8.300 nan 0.000 0.486 235 A N 0.115 122.947 122.820 0.020 0.000 1.933 235 A HA -0.217 4.115 4.320 0.019 0.000 0.218 235 A C 2.285 179.868 177.584 -0.001 0.000 1.175 235 A CA 1.697 53.756 52.037 0.037 0.000 0.628 235 A CB -0.658 18.342 19.000 0.001 0.000 0.814 235 A HN 0.344 nan 8.150 nan 0.000 0.444 236 K N -1.433 118.894 120.400 -0.122 0.000 2.057 236 K HA -0.120 4.211 4.320 0.019 0.000 0.207 236 K C 0.528 177.169 176.600 0.068 0.000 1.049 236 K CA 0.774 57.012 56.287 -0.081 0.000 0.931 236 K CB -0.178 32.208 32.500 -0.191 0.000 0.714 236 K HN 0.584 nan 8.250 nan 0.000 0.440 240 E N 1.272 121.544 120.200 0.120 0.000 2.153 240 E HA -0.157 4.204 4.350 0.019 0.000 0.194 240 E C 1.413 178.069 176.600 0.093 0.000 0.988 240 E CA 1.223 57.685 56.400 0.104 0.000 0.811 240 E CB 0.112 29.888 29.700 0.126 0.000 0.746 240 E HN 0.342 nan 8.360 nan 0.000 0.466 241 Q N -0.864 119.008 119.800 0.119 0.000 2.451 241 Q HA 0.027 4.378 4.340 0.019 0.000 0.206 241 Q C 0.895 176.943 176.000 0.081 0.000 0.947 241 Q CA 0.549 56.411 55.803 0.100 0.000 0.937 241 Q CB 0.788 29.604 28.738 0.130 0.000 1.025 241 Q HN 0.418 nan 8.270 nan 0.000 0.511 242 G N 0.418 109.268 108.800 0.083 0.000 2.144 242 G HA2 -0.210 3.761 3.960 0.019 0.000 0.218 242 G HA3 -0.210 3.761 3.960 0.019 0.000 0.218 242 G C 0.086 175.041 174.900 0.091 0.000 0.988 242 G CA -0.156 44.987 45.100 0.072 0.000 0.659 242 G HN 0.177 nan 8.290 nan 0.000 0.522 243 V N 1.395 121.373 119.914 0.108 0.000 2.655 243 V HA 0.184 4.316 4.120 0.019 0.000 0.300 243 V C 1.293 177.460 176.094 0.122 0.000 1.044 243 V CA 0.760 63.137 62.300 0.128 0.000 1.095 243 V CB 1.265 33.162 31.823 0.124 0.000 0.952 243 V HN 0.349 nan 8.190 nan 0.000 0.485 244 D N 3.050 123.552 120.400 0.169 0.000 2.240 244 D HA 0.167 4.818 4.640 0.019 0.000 0.206 244 D C 0.256 176.595 176.300 0.065 0.000 0.963 244 D CA 0.802 54.894 54.000 0.152 0.000 0.863 244 D CB 1.018 41.965 40.800 0.246 0.000 0.973 244 D HN 0.369 nan 8.370 nan 0.000 0.501 245 L N 0.286 121.509 121.223 -0.000 0.000 2.545 245 L HA 0.377 4.729 4.340 0.019 0.000 0.258 245 L C -1.913 174.828 176.870 -0.216 0.000 0.942 245 L CA -0.579 54.122 54.840 -0.231 0.000 0.855 245 L CB 2.613 44.279 42.059 -0.656 0.000 1.374 245 L HN -0.283 nan 8.230 nan 0.000 0.411 246 I N 3.309 123.768 120.570 -0.185 0.000 2.330 246 I HA 0.267 4.449 4.170 0.019 0.000 0.289 246 I C -0.846 175.122 176.117 -0.249 0.000 1.001 246 I CA -0.427 60.784 61.300 -0.147 0.000 1.193 246 I CB 1.526 39.485 38.000 -0.069 0.000 1.345 246 I HN 0.535 nan 8.210 nan 0.000 0.461 247 D N 6.707 126.928 120.400 -0.298 0.000 2.352 247 D HA 0.141 4.792 4.640 0.019 0.000 0.245 247 D C -0.692 175.388 176.300 -0.366 0.000 1.224 247 D CA -0.241 53.458 54.000 -0.501 0.000 0.879 247 D CB 0.677 41.190 40.800 -0.477 0.000 1.057 247 D HN 0.402 nan 8.370 nan 0.000 0.491 248 C N 4.161 123.260 119.300 -0.334 0.000 2.158 248 C HA 0.438 4.909 4.460 0.019 0.000 0.350 248 C C 1.033 175.925 174.990 -0.164 0.000 1.064 248 C CA -0.612 58.278 59.018 -0.213 0.000 1.507 248 C CB -1.208 26.467 27.740 -0.109 0.000 1.934 248 C HN 0.568 nan 8.230 nan 0.000 0.479 249 S N 2.038 117.640 115.700 -0.164 0.000 2.618 249 S HA 0.880 5.361 4.470 0.019 0.000 0.284 249 S C 0.063 174.629 174.600 -0.058 0.000 1.102 249 S CA 0.101 58.277 58.200 -0.039 0.000 0.984 249 S CB 1.268 64.528 63.200 0.099 0.000 1.280 249 S HN 1.038 nan 8.310 nan 0.000 0.525 250 S N -1.344 114.415 115.700 0.099 0.000 2.627 250 S HA 0.631 5.112 4.470 0.019 0.000 0.268 250 S C 0.091 174.881 174.600 0.318 0.000 1.130 250 S CA -0.076 58.171 58.200 0.078 0.000 0.819 250 S CB 0.238 63.519 63.200 0.136 0.000 1.100 250 S HN 2.262 nan 8.310 nan 0.000 0.465 251 G N 0.909 109.931 108.800 0.371 0.000 2.692 251 G HA2 0.302 4.273 3.960 0.019 0.000 0.248 251 G HA3 0.302 4.273 3.960 0.019 0.000 0.248 251 G C 0.708 175.799 174.900 0.318 0.000 1.340 251 G CA 1.502 46.861 45.100 0.432 0.000 0.896 251 G HN 2.639 nan 8.290 nan 0.000 0.570 252 A N -3.413 119.541 122.820 0.223 0.000 3.384 252 A HA -0.086 4.245 4.320 0.019 0.000 0.260 252 A C 1.862 179.494 177.584 0.080 0.000 1.168 252 A CA 1.899 54.006 52.037 0.116 0.000 1.253 252 A CB -1.729 17.269 19.000 -0.003 0.000 1.122 252 A HN 2.416 nan 8.150 nan 0.000 0.934 253 L N -0.325 120.938 121.223 0.066 0.000 2.072 253 L HA 0.322 4.673 4.340 0.019 0.000 0.205 253 L C 1.019 177.968 176.870 0.131 0.000 1.079 253 L CA 2.672 57.447 54.840 -0.108 0.000 0.752 253 L CB 0.231 42.114 42.059 -0.293 0.000 0.906 253 L HN 1.304 nan 8.230 nan 0.000 0.436 254 V N -5.516 114.462 119.914 0.106 0.000 3.206 254 V HA 0.424 4.555 4.120 0.019 0.000 0.305 254 V C -0.570 175.462 176.094 -0.103 0.000 1.257 254 V CA -1.192 61.040 62.300 -0.114 0.000 1.057 254 V CB 0.961 32.716 31.823 -0.114 0.000 1.075 254 V HN 0.041 nan 8.190 nan 0.000 0.443 255 H N 1.267 120.250 119.070 -0.145 0.000 2.848 255 H HA 0.742 5.310 4.556 0.019 0.000 0.341 255 H C 0.341 175.670 175.328 0.002 0.000 1.060 255 H CA 1.056 57.075 56.048 -0.047 0.000 1.444 255 H CB 1.319 31.013 29.762 -0.113 0.000 1.446 255 H HN 1.225 nan 8.280 nan 0.000 0.583 256 A N 3.043 125.958 122.820 0.158 0.000 2.612 256 A HA 0.281 4.613 4.320 0.019 0.000 0.293 256 A C -1.132 176.476 177.584 0.039 0.000 1.075 256 A CA -0.965 51.135 52.037 0.104 0.000 0.680 256 A CB 1.373 20.465 19.000 0.153 0.000 1.279 256 A HN 0.530 nan 8.150 nan 0.000 0.411 257 D N 1.251 121.662 120.400 0.018 0.000 2.325 257 D HA 0.515 5.166 4.640 0.019 0.000 0.251 257 D C -0.561 175.668 176.300 -0.118 0.000 1.196 257 D CA 0.751 54.734 54.000 -0.028 0.000 0.866 257 D CB 0.659 41.460 40.800 0.002 0.000 1.101 257 D HN 0.395 nan 8.370 nan 0.000 0.476 258 I N 2.212 122.668 120.570 -0.189 0.000 2.418 258 I HA 0.145 4.326 4.170 0.019 0.000 0.287 258 I C 0.103 176.103 176.117 -0.195 0.000 1.008 258 I CA -0.981 60.108 61.300 -0.351 0.000 1.104 258 I CB 1.638 39.358 38.000 -0.467 0.000 1.264 258 I HN 0.065 nan 8.210 nan 0.000 0.438 259 N N 6.390 125.033 118.700 -0.094 0.000 2.402 259 N HA 0.219 4.971 4.740 0.019 0.000 0.252 259 N C -1.001 174.462 175.510 -0.078 0.000 1.118 259 N CA -0.085 52.975 53.050 0.017 0.000 0.945 259 N CB 0.729 39.319 38.487 0.172 0.000 1.147 259 N HN 0.281 nan 8.380 nan 0.000 0.495 260 V N 5.141 124.894 119.914 -0.267 0.000 2.481 260 V HA 0.633 4.764 4.120 0.019 0.000 0.286 260 V C -0.179 175.754 176.094 -0.268 0.000 1.042 260 V CA -0.346 61.519 62.300 -0.725 0.000 0.928 260 V CB -0.127 31.261 31.823 -0.725 0.000 0.986 260 V HN 0.607 nan 8.190 nan 0.000 0.462 261 F N 3.028 122.801 119.950 -0.296 0.000 2.807 261 F HA 0.695 5.233 4.527 0.019 0.000 0.316 261 F C -3.284 172.573 175.800 0.095 0.000 1.162 261 F CA -3.028 54.939 58.000 -0.054 0.000 0.910 261 F CB 0.836 39.831 39.000 -0.009 0.000 1.314 261 F HN 0.221 nan 8.300 nan 0.000 0.454 262 P HA 0.276 nan 4.420 nan 0.000 0.262 262 P C 0.561 178.034 177.300 0.288 0.000 1.199 262 P CA 1.831 65.086 63.100 0.257 0.000 0.763 262 P CB 0.422 32.251 31.700 0.215 0.000 0.790 263 G N 3.389 112.272 108.800 0.139 0.000 2.160 263 G HA2 -0.328 3.643 3.960 0.019 0.000 0.251 263 G HA3 -0.328 3.643 3.960 0.019 0.000 0.251 263 G C 0.639 175.479 174.900 -0.099 0.000 1.008 263 G CA 0.429 45.559 45.100 0.052 0.000 0.724 263 G HN 0.686 nan 8.290 nan 0.000 0.514 264 Y N -1.458 118.462 120.300 -0.633 0.000 2.651 264 Y HA 0.208 4.769 4.550 0.019 0.000 0.296 264 Y C 1.995 177.611 175.900 -0.473 0.000 1.150 264 Y CA 1.544 58.973 58.100 -1.120 0.000 1.348 264 Y CB 0.134 37.624 38.460 -1.616 0.000 0.983 264 Y HN 0.418 nan 8.280 nan 0.000 0.555 265 Q N -0.341 119.037 119.800 -0.704 0.000 2.189 265 Q HA 0.153 4.504 4.340 0.019 0.000 0.223 265 Q C 1.683 177.483 176.000 -0.333 0.000 0.828 265 Q CA 0.016 55.508 55.803 -0.519 0.000 0.967 265 Q CB 0.846 29.331 28.738 -0.423 0.000 1.139 265 Q HN 0.427 nan 8.270 nan 0.000 0.497 266 V N 0.873 120.630 119.914 -0.262 0.000 2.490 266 V HA -0.270 3.861 4.120 0.019 0.000 0.250 266 V C 2.365 178.367 176.094 -0.153 0.000 1.061 266 V CA 2.263 64.477 62.300 -0.143 0.000 1.064 266 V CB -0.549 31.236 31.823 -0.064 0.000 0.670 266 V HN 0.485 nan 8.190 nan 0.000 0.461 267 S N 0.042 115.584 115.700 -0.263 0.000 2.400 267 S HA -0.205 4.276 4.470 0.019 0.000 0.232 267 S C 1.923 176.429 174.600 -0.157 0.000 1.025 267 S CA 1.543 59.607 58.200 -0.228 0.000 0.993 267 S CB -0.871 62.156 63.200 -0.288 0.000 0.808 267 S HN 0.582 nan 8.310 nan 0.000 0.478 268 F N 2.262 122.173 119.950 -0.066 0.000 2.146 268 F HA 0.056 4.595 4.527 0.020 0.000 0.298 268 F C 3.046 178.789 175.800 -0.094 0.000 1.096 268 F CA 0.532 58.476 58.000 -0.094 0.000 1.275 268 F CB -0.617 38.297 39.000 -0.142 0.000 1.008 268 F HN 0.329 nan 8.300 nan 0.000 0.480 269 A N 0.942 123.806 122.820 0.073 0.000 1.902 269 A HA -0.232 4.099 4.320 0.019 0.000 0.217 269 A C 2.081 179.662 177.584 -0.006 0.000 1.181 269 A CA 1.897 53.934 52.037 -0.001 0.000 0.623 269 A CB -0.904 18.072 19.000 -0.039 0.000 0.818 269 A HN 0.575 nan 8.150 nan 0.000 0.443 270 E N 0.074 120.268 120.200 -0.010 0.000 2.106 270 E HA -0.179 4.182 4.350 0.019 0.000 0.192 270 E C 1.822 178.420 176.600 -0.002 0.000 0.984 270 E CA 1.237 57.632 56.400 -0.010 0.000 0.806 270 E CB -0.297 29.394 29.700 -0.015 0.000 0.750 270 E HN 0.590 nan 8.360 nan 0.000 0.458 271 K N 0.646 121.053 120.400 0.011 0.000 2.057 271 K HA -0.006 4.325 4.320 0.019 0.000 0.206 271 K C 2.194 178.796 176.600 0.003 0.000 1.050 271 K CA 1.199 57.494 56.287 0.013 0.000 0.935 271 K CB -0.073 32.450 32.500 0.037 0.000 0.715 271 K HN 0.166 nan 8.250 nan 0.000 0.439 272 I N 0.635 121.211 120.570 0.010 0.000 2.315 272 I HA -0.237 3.945 4.170 0.019 0.000 0.248 272 I C 2.656 178.763 176.117 -0.016 0.000 1.117 272 I CA 0.902 62.197 61.300 -0.008 0.000 1.404 272 I CB -0.150 37.847 38.000 -0.005 0.000 1.071 272 I HN 0.142 nan 8.210 nan 0.000 0.419 273 R N 0.906 121.398 120.500 -0.015 0.000 2.073 273 R HA -0.250 4.101 4.340 0.019 0.000 0.234 273 R C 2.254 178.546 176.300 -0.014 0.000 1.134 273 R CA 1.979 58.069 56.100 -0.016 0.000 0.952 273 R CB -0.062 30.228 30.300 -0.016 0.000 0.850 273 R HN 0.207 nan 8.270 nan 0.000 0.433 274 E N 0.404 120.597 120.200 -0.012 0.000 2.028 274 E HA -0.157 4.204 4.350 0.019 0.000 0.190 274 E C 1.844 178.433 176.600 -0.018 0.000 0.984 274 E CA 1.671 58.063 56.400 -0.012 0.000 0.800 274 E CB 0.040 29.734 29.700 -0.010 0.000 0.758 274 E HN 0.435 nan 8.360 nan 0.000 0.448 275 Q N -0.824 118.962 119.800 -0.024 0.000 2.245 275 Q HA 0.146 4.498 4.340 0.019 0.000 0.201 275 Q C 1.461 177.435 176.000 -0.044 0.000 0.955 275 Q CA 1.019 56.800 55.803 -0.036 0.000 0.870 275 Q CB 0.298 29.008 28.738 -0.045 0.000 0.945 275 Q HN 0.325 nan 8.270 nan 0.000 0.461 276 A N 0.575 123.371 122.820 -0.040 0.000 2.390 276 A HA 0.101 4.432 4.320 0.019 0.000 0.232 276 A C -0.030 177.542 177.584 -0.020 0.000 1.233 276 A CA 0.215 52.228 52.037 -0.040 0.000 0.907 276 A CB 0.169 19.142 19.000 -0.045 0.000 0.967 276 A HN 0.337 nan 8.150 nan 0.000 0.512 280 T N -0.771 113.734 114.554 -0.083 0.000 2.906 280 T HA 0.847 5.208 4.350 0.019 0.000 0.295 280 T C 0.085 174.717 174.700 -0.113 0.000 1.075 280 T CA -0.198 61.832 62.100 -0.117 0.000 1.005 280 T CB 1.866 70.683 68.868 -0.084 0.000 1.136 280 T HN 1.997 nan 8.240 nan 0.000 0.498 281 G N 0.004 108.686 108.800 -0.196 0.000 2.416 281 G HA2 0.666 4.637 3.960 0.019 0.000 0.324 281 G HA3 0.666 4.637 3.960 0.019 0.000 0.324 281 G C -0.433 174.326 174.900 -0.235 0.000 1.194 281 G CA -0.814 44.185 45.100 -0.169 0.000 0.922 281 G HN 1.087 nan 8.290 nan 0.000 0.467 282 A N 1.361 124.150 122.820 -0.050 0.000 2.306 282 A HA 0.836 5.167 4.320 0.019 0.000 0.314 282 A C -0.525 177.042 177.584 -0.029 0.000 1.164 282 A CA -0.750 51.251 52.037 -0.060 0.000 0.822 282 A CB 1.769 20.764 19.000 -0.008 0.000 1.130 282 A HN 1.607 nan 8.150 nan 0.000 0.496 283 V N 1.119 120.982 119.914 -0.085 0.000 3.120 283 V HA 0.826 4.957 4.120 0.019 0.000 0.303 283 V C 0.028 176.063 176.094 -0.099 0.000 1.238 283 V CA 0.979 63.260 62.300 -0.031 0.000 1.008 283 V CB 1.933 33.731 31.823 -0.042 0.000 1.064 283 V HN 2.625 nan 8.190 nan 0.000 0.434 287 T N -0.677 113.899 114.554 0.036 0.000 3.058 287 T HA 0.327 4.688 4.350 0.019 0.000 0.278 287 T C -0.251 174.584 174.700 0.225 0.000 0.974 287 T CA 0.054 62.168 62.100 0.024 0.000 0.893 287 T CB -0.105 68.793 68.868 0.050 0.000 1.138 287 T HN 0.647 nan 8.240 nan 0.000 0.529 288 D N -0.964 119.614 120.400 0.296 0.000 2.596 288 D HA 0.558 5.209 4.640 0.019 0.000 0.234 288 D C 1.317 177.814 176.300 0.329 0.000 1.181 288 D CA -0.655 53.565 54.000 0.367 0.000 0.856 288 D CB 0.826 41.743 40.800 0.195 0.000 1.498 288 D HN -0.074 nan 8.370 nan 0.000 0.446 289 G N -0.046 108.863 108.800 0.182 0.000 2.432 289 G HA2 -0.094 3.877 3.960 0.019 0.000 0.219 289 G HA3 -0.094 3.877 3.960 0.019 0.000 0.219 289 G C 0.862 175.817 174.900 0.091 0.000 1.135 289 G CA 0.961 46.115 45.100 0.090 0.000 0.767 289 G HN 0.733 nan 8.290 nan 0.000 0.550 293 E N 1.062 121.280 120.200 0.030 0.000 2.072 293 E HA -0.168 4.193 4.350 0.019 0.000 0.191 293 E C 1.781 178.395 176.600 0.024 0.000 0.985 293 E CA 1.734 58.144 56.400 0.015 0.000 0.801 293 E CB -0.078 29.639 29.700 0.028 0.000 0.750 293 E HN 0.507 nan 8.360 nan 0.000 0.452 294 E N 0.515 120.735 120.200 0.034 0.000 2.077 294 E HA -0.177 4.184 4.350 0.019 0.000 0.193 294 E C 2.162 178.779 176.600 0.027 0.000 0.989 294 E CA 1.245 57.664 56.400 0.032 0.000 0.800 294 E CB -0.252 29.471 29.700 0.038 0.000 0.746 294 E HN 0.434 nan 8.360 nan 0.000 0.452 295 I N 0.799 121.388 120.570 0.031 0.000 2.163 295 I HA -0.315 3.866 4.170 0.019 0.000 0.243 295 I C 2.604 178.731 176.117 0.018 0.000 1.085 295 I CA 0.914 62.229 61.300 0.025 0.000 1.347 295 I CB -0.261 37.757 38.000 0.031 0.000 1.044 295 I HN 0.115 nan 8.210 nan 0.000 0.408 296 L N -0.283 120.950 121.223 0.016 0.000 2.027 296 L HA -0.194 4.157 4.340 0.019 0.000 0.206 296 L C 2.716 179.592 176.870 0.011 0.000 1.074 296 L CA 1.147 55.993 54.840 0.010 0.000 0.745 296 L CB -0.712 41.347 42.059 0.001 0.000 0.898 296 L HN 0.282 nan 8.230 nan 0.000 0.433 297 Q N 0.104 119.912 119.800 0.013 0.000 2.167 297 Q HA -0.161 4.190 4.340 0.019 0.000 0.202 297 Q C 1.390 177.398 176.000 0.013 0.000 0.970 297 Q CA 1.312 57.124 55.803 0.014 0.000 0.855 297 Q CB -0.412 28.336 28.738 0.018 0.000 0.911 297 Q HN 0.615 nan 8.270 nan 0.000 0.438 298 N N -0.432 118.276 118.700 0.013 0.000 2.370 298 N HA 0.089 4.840 4.740 0.019 0.000 0.198 298 N C 0.335 175.849 175.510 0.008 0.000 1.156 298 N CA 0.209 53.266 53.050 0.011 0.000 0.839 298 N CB 0.377 38.871 38.487 0.012 0.000 0.989 298 N HN 0.294 nan 8.380 nan 0.000 0.468 299 G N 1.527 110.332 108.800 0.008 0.000 2.273 299 G HA2 -0.337 3.635 3.960 0.019 0.000 0.280 299 G HA3 -0.337 3.635 3.960 0.019 0.000 0.280 299 G C 0.867 175.768 174.900 0.001 0.000 1.047 299 G CA 0.179 45.282 45.100 0.005 0.000 0.869 299 G HN 0.443 nan 8.290 nan 0.000 0.502 300 R N -0.430 120.071 120.500 0.002 0.000 2.210 300 R HA 0.531 4.882 4.340 0.019 0.000 0.203 300 R C 1.140 177.436 176.300 -0.007 0.000 1.010 300 R CA 1.173 57.271 56.100 -0.003 0.000 1.008 300 R CB 0.359 30.658 30.300 -0.002 0.000 0.923 300 R HN 0.978 nan 8.270 nan 0.000 0.469 301 A N 0.129 122.948 122.820 -0.002 0.000 2.586 301 A HA 0.337 4.668 4.320 0.019 0.000 0.290 301 A C -1.296 176.292 177.584 0.006 0.000 1.086 301 A CA -0.758 51.276 52.037 -0.004 0.000 0.665 301 A CB 1.156 20.157 19.000 0.001 0.000 1.279 301 A HN 0.007 nan 8.150 nan 0.000 0.423 302 D N -0.630 119.775 120.400 0.008 0.000 2.422 302 D HA 0.360 5.011 4.640 0.019 0.000 0.218 302 D C -0.060 176.263 176.300 0.039 0.000 1.047 302 D CA 0.586 54.596 54.000 0.016 0.000 0.885 302 D CB 0.416 41.218 40.800 0.004 0.000 1.035 302 D HN 0.340 nan 8.370 nan 0.000 0.502 303 L N 1.020 122.289 121.223 0.076 0.000 2.388 303 L HA 0.440 4.791 4.340 0.019 0.000 0.264 303 L C -1.165 175.825 176.870 0.201 0.000 0.998 303 L CA -1.002 53.913 54.840 0.126 0.000 0.817 303 L CB 2.701 44.872 42.059 0.187 0.000 1.338 303 L HN -0.145 nan 8.230 nan 0.000 0.414 304 I N 2.252 122.913 120.570 0.151 0.000 2.359 304 I HA 0.286 4.467 4.170 0.019 0.000 0.284 304 I C -0.496 175.741 176.117 0.200 0.000 1.018 304 I CA -0.280 61.128 61.300 0.180 0.000 1.173 304 I CB 0.872 38.933 38.000 0.102 0.000 1.326 304 I HN 0.270 nan 8.210 nan 0.000 0.462 305 F N 6.353 126.311 119.950 0.013 0.000 2.420 305 F HA 0.392 4.930 4.527 0.018 0.000 0.352 305 F C 0.563 176.357 175.800 -0.009 0.000 1.108 305 F CA -0.374 57.639 58.000 0.022 0.000 1.162 305 F CB 0.789 39.804 39.000 0.024 0.000 1.118 305 F HN 0.159 nan 8.300 nan 0.000 0.510 306 I N 3.198 123.814 120.570 0.077 0.000 2.406 306 I HA 0.357 4.538 4.170 0.019 0.000 0.290 306 I C 0.696 176.820 176.117 0.012 0.000 0.999 306 I CA -0.187 61.084 61.300 -0.049 0.000 1.124 306 I CB 1.000 38.839 38.000 -0.269 0.000 1.289 306 I HN 0.690 nan 8.210 nan 0.000 0.441 307 G N 5.664 114.480 108.800 0.027 0.000 2.529 307 G HA2 0.105 4.076 3.960 0.019 0.000 0.220 307 G HA3 0.105 4.076 3.960 0.019 0.000 0.220 307 G C 1.228 176.158 174.900 0.050 0.000 1.976 307 G CA -0.060 45.087 45.100 0.078 0.000 0.789 307 G HN 0.494 nan 8.290 nan 0.000 0.695 308 R N 0.312 120.843 120.500 0.052 0.000 2.127 308 R HA -0.057 4.295 4.340 0.019 0.000 0.238 308 R C 2.317 178.625 176.300 0.014 0.000 1.134 308 R CA 1.422 57.551 56.100 0.048 0.000 0.975 308 R CB -0.091 30.240 30.300 0.052 0.000 0.865 308 R HN 0.387 nan 8.270 nan 0.000 0.447 309 E N 0.923 121.093 120.200 -0.050 0.000 2.204 309 E HA -0.099 4.262 4.350 0.019 0.000 0.194 309 E C 1.497 178.070 176.600 -0.045 0.000 0.989 309 E CA 0.929 57.280 56.400 -0.083 0.000 0.824 309 E CB -0.047 29.502 29.700 -0.251 0.000 0.756 309 E HN 0.289 nan 8.360 nan 0.000 0.477 310 L N -0.089 121.107 121.223 -0.045 0.000 2.478 310 L HA 0.027 4.378 4.340 0.019 0.000 0.223 310 L C 1.776 178.686 176.870 0.066 0.000 1.140 310 L CA 0.202 55.066 54.840 0.039 0.000 0.842 310 L CB -0.015 42.070 42.059 0.044 0.000 0.953 310 L HN 0.226 nan 8.230 nan 0.000 0.452 311 L N -1.272 119.992 121.223 0.068 0.000 2.249 311 L HA -0.024 4.327 4.340 0.019 0.000 0.207 311 L C 2.486 179.395 176.870 0.066 0.000 1.090 311 L CA 0.623 55.518 54.840 0.091 0.000 0.802 311 L CB -0.208 41.916 42.059 0.107 0.000 0.947 311 L HN 0.190 nan 8.230 nan 0.000 0.453 312 R N -0.471 120.061 120.500 0.052 0.000 2.112 312 R HA -0.010 4.341 4.340 0.019 0.000 0.216 312 R C 0.052 176.376 176.300 0.040 0.000 1.080 312 R CA 0.647 56.772 56.100 0.043 0.000 0.996 312 R CB 0.179 30.504 30.300 0.043 0.000 0.902 312 R HN 0.061 nan 8.270 nan 0.000 0.449 313 D N -0.477 119.963 120.400 0.067 0.000 2.346 313 D HA 0.190 4.842 4.640 0.019 0.000 0.255 313 D C -2.232 174.154 176.300 0.144 0.000 1.276 313 D CA -2.353 51.700 54.000 0.089 0.000 0.941 313 D CB 1.632 42.526 40.800 0.157 0.000 1.199 313 D HN -0.242 nan 8.370 nan 0.000 0.537 314 P HA -0.019 nan 4.420 nan 0.000 0.219 314 P C 0.563 178.178 177.300 0.524 0.000 1.146 314 P CA 0.938 64.141 63.100 0.171 0.000 0.808 314 P CB -0.002 31.691 31.700 -0.011 0.000 0.779 315 F N -2.512 117.544 119.950 0.176 0.000 2.916 315 F HA 0.188 4.726 4.527 0.018 0.000 0.294 315 F C 1.490 177.343 175.800 0.089 0.000 1.189 315 F CA -0.928 57.170 58.000 0.164 0.000 1.369 315 F CB -0.352 38.715 39.000 0.112 0.000 0.961 315 F HN -0.123 nan 8.300 nan 0.000 0.508 316 F N 1.991 122.070 119.950 0.216 0.000 2.147 316 F HA -0.320 4.219 4.527 0.019 0.000 0.301 316 F C 2.215 178.097 175.800 0.136 0.000 1.084 316 F CA 1.592 59.672 58.000 0.133 0.000 1.268 316 F CB -0.274 38.800 39.000 0.123 0.000 1.009 316 F HN 0.088 nan 8.300 nan 0.000 0.486 317 A N 0.743 123.623 122.820 0.100 0.000 1.892 317 A HA -0.270 4.062 4.320 0.019 0.000 0.218 317 A C 2.453 179.988 177.584 -0.081 0.000 1.188 317 A CA 2.013 54.103 52.037 0.088 0.000 0.631 317 A CB -0.964 18.201 19.000 0.276 0.000 0.822 317 A HN 0.527 nan 8.150 nan 0.000 0.447 318 R N -1.044 119.295 120.500 -0.269 0.000 2.075 318 R HA -0.108 4.243 4.340 0.019 0.000 0.232 318 R C 2.148 178.227 176.300 -0.369 0.000 1.126 318 R CA 1.986 57.762 56.100 -0.540 0.000 0.963 318 R CB -0.655 28.894 30.300 -1.251 0.000 0.858 318 R HN 0.475 nan 8.270 nan 0.000 0.435 319 T N 0.757 115.138 114.554 -0.290 0.000 2.720 319 T HA -0.127 4.234 4.350 0.019 0.000 0.268 319 T C 1.829 176.391 174.700 -0.230 0.000 1.037 319 T CA 1.468 63.443 62.100 -0.210 0.000 1.144 319 T CB -0.309 68.500 68.868 -0.098 0.000 0.864 319 T HN 0.476 nan 8.240 nan 0.000 0.444 320 A N 1.344 123.928 122.820 -0.393 0.000 1.930 320 A HA 0.199 4.530 4.320 0.019 0.000 0.217 320 A C 2.644 180.216 177.584 -0.020 0.000 1.175 320 A CA 1.746 53.605 52.037 -0.296 0.000 0.627 320 A CB -1.053 17.603 19.000 -0.572 0.000 0.815 320 A HN 0.505 nan 8.150 nan 0.000 0.443 321 A N -0.213 122.569 122.820 -0.063 0.000 1.902 321 A HA -0.153 4.178 4.320 0.019 0.000 0.217 321 A C 2.116 179.621 177.584 -0.131 0.000 1.181 321 A CA 1.798 53.710 52.037 -0.209 0.000 0.623 321 A CB -0.354 18.331 19.000 -0.525 0.000 0.818 321 A HN 0.344 nan 8.150 nan 0.000 0.443 322 K N -0.091 120.224 120.400 -0.141 0.000 2.057 322 K HA -0.150 4.181 4.320 0.019 0.000 0.207 322 K C 2.142 178.710 176.600 -0.053 0.000 1.049 322 K CA 1.698 57.925 56.287 -0.099 0.000 0.931 322 K CB -0.533 31.900 32.500 -0.111 0.000 0.714 322 K HN 0.718 nan 8.250 nan 0.000 0.440 323 Q N 0.274 120.048 119.800 -0.043 0.000 2.170 323 Q HA -0.052 4.299 4.340 0.019 0.000 0.203 323 Q C 1.763 177.770 176.000 0.011 0.000 0.976 323 Q CA 0.914 56.711 55.803 -0.009 0.000 0.858 323 Q CB -0.046 28.692 28.738 -0.000 0.000 0.907 323 Q HN 0.244 nan 8.270 nan 0.000 0.433 324 L N 0.589 121.827 121.223 0.025 0.000 2.611 324 L HA 0.100 4.451 4.340 0.019 0.000 0.229 324 L C 0.113 176.999 176.870 0.027 0.000 1.137 324 L CA -0.341 54.529 54.840 0.050 0.000 0.901 324 L CB -0.291 41.838 42.059 0.117 0.000 1.098 324 L HN 0.271 nan 8.230 nan 0.000 0.456 325 N N 0.666 119.365 118.700 -0.002 0.000 2.705 325 N HA -0.206 4.545 4.740 0.019 0.000 0.255 325 N C -0.223 175.276 175.510 -0.018 0.000 1.008 325 N CA 1.085 54.127 53.050 -0.013 0.000 0.742 325 N CB -0.596 37.890 38.487 -0.002 0.000 0.906 325 N HN 0.368 nan 8.380 nan 0.000 0.541 326 T N -0.547 113.980 114.554 -0.046 0.000 2.865 326 T HA 0.529 4.891 4.350 0.019 0.000 0.294 326 T C -1.330 173.288 174.700 -0.136 0.000 1.119 326 T CA -0.679 61.382 62.100 -0.065 0.000 1.007 326 T CB 1.092 69.941 68.868 -0.032 0.000 1.225 326 T HN 0.215 nan 8.240 nan 0.000 0.515 327 E N 1.550 121.671 120.200 -0.132 0.000 2.195 327 E HA 0.668 5.029 4.350 0.019 0.000 0.271 327 E C -0.583 175.895 176.600 -0.203 0.000 0.923 327 E CA -0.803 55.511 56.400 -0.143 0.000 0.790 327 E CB 2.075 31.733 29.700 -0.070 0.000 1.155 327 E HN 0.631 nan 8.360 nan 0.000 0.402 328 I N -1.529 118.917 120.570 -0.206 0.000 2.865 328 I HA 0.600 4.781 4.170 0.019 0.000 0.302 328 I C -2.661 173.432 176.117 -0.041 0.000 1.140 328 I CA -2.813 58.371 61.300 -0.193 0.000 1.021 328 I CB 1.582 39.350 38.000 -0.387 0.000 1.233 328 I HN 0.218 nan 8.210 nan 0.000 0.427 329 P HA 0.352 nan 4.420 nan 0.000 0.268 329 P C -0.699 176.575 177.300 -0.043 0.000 1.204 329 P CA -0.068 63.014 63.100 -0.031 0.000 0.768 329 P CB 0.877 32.548 31.700 -0.048 0.000 0.842 330 A N 4.929 127.680 122.820 -0.116 0.000 2.282 330 A HA 0.658 4.989 4.320 0.019 0.000 0.319 330 A C -2.316 174.923 177.584 -0.575 0.000 1.121 330 A CA -1.701 50.066 52.037 -0.449 0.000 0.836 330 A CB -0.097 18.695 19.000 -0.346 0.000 1.146 330 A HN 0.425 nan 8.150 nan 0.000 0.494 331 P HA 0.008 nan 4.420 nan 0.000 0.268 331 P C 1.074 178.054 177.300 -0.534 0.000 1.205 331 P CA -0.004 62.689 63.100 -0.679 0.000 0.771 331 P CB 0.999 32.144 31.700 -0.925 0.000 0.858 332 V N 3.368 123.073 119.914 -0.349 0.000 2.370 332 V HA -0.322 3.809 4.120 0.019 0.000 0.252 332 V C 2.210 178.177 176.094 -0.211 0.000 1.068 332 V CA 2.284 64.444 62.300 -0.233 0.000 1.061 332 V CB -0.938 30.786 31.823 -0.164 0.000 0.656 332 V HN 0.506 nan 8.190 nan 0.000 0.455 333 Q N -0.921 118.708 119.800 -0.285 0.000 2.291 333 Q HA -0.106 4.245 4.340 0.019 0.000 0.206 333 Q C 1.174 177.219 176.000 0.075 0.000 0.976 333 Q CA 1.489 57.199 55.803 -0.155 0.000 0.875 333 Q CB -0.140 28.468 28.738 -0.217 0.000 0.927 333 Q HN 0.845 nan 8.270 nan 0.000 0.450 334 Y N -0.251 119.898 120.300 -0.251 0.000 2.636 334 Y HA 0.255 4.816 4.550 0.019 0.000 0.260 334 Y C 0.928 176.719 175.900 -0.182 0.000 1.177 334 Y CA -0.887 57.071 58.100 -0.237 0.000 1.209 334 Y CB -0.157 38.014 38.460 -0.482 0.000 1.166 334 Y HN 0.189 nan 8.280 nan 0.000 0.531 335 E N 0.091 120.282 120.200 -0.015 0.000 2.209 335 E HA -0.183 4.179 4.350 0.019 0.000 0.196 335 E C 1.512 178.154 176.600 0.069 0.000 0.993 335 E CA 0.729 57.132 56.400 0.004 0.000 0.819 335 E CB 0.150 29.834 29.700 -0.027 0.000 0.745 335 E HN 0.107 nan 8.360 nan 0.000 0.477 336 R N -0.390 120.156 120.500 0.077 0.000 2.313 336 R HA 0.055 4.406 4.340 0.019 0.000 0.199 336 R C 1.567 177.929 176.300 0.104 0.000 0.958 336 R CA 0.502 56.648 56.100 0.076 0.000 1.047 336 R CB 0.144 30.477 30.300 0.056 0.000 0.955 336 R HN 0.267 nan 8.270 nan 0.000 0.481 337 G N -1.921 106.979 108.800 0.167 0.000 2.759 337 G HA2 -0.014 3.957 3.960 0.019 0.000 0.197 337 G HA3 -0.014 3.957 3.960 0.019 0.000 0.197 337 G C -0.029 175.051 174.900 0.301 0.000 1.067 337 G CA -0.333 44.887 45.100 0.200 0.000 0.742 337 G HN 0.053 nan 8.290 nan 0.000 0.651 338 W N 0.000 121.327 121.300 0.045 0.000 2.388 338 W HA 0.000 4.671 4.660 0.018 0.000 0.303 338 W CA 0.000 57.363 57.345 0.030 0.000 1.226 338 W CB 0.000 29.477 29.460 0.028 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535