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_A DATA FIRST_RESID 2 DATA SEQUENCE ARKLFTPITI KDXTLKNRIV XSPXCXYSSH EKDGKLTPFH XAHYISRAIG DATA SEQUENCE QVGLIIVEAS AVNPQGRITD QDLGIWSDEH IEGFAKLTEQ VKEQGSKIGI DATA SEQUENCE QLAHAGRKAE LEGDIFAPSA IAFDEQSATP VEXSAEKVKE TVQEFKQAAA DATA SEQUENCE RAKEAGFDVI EIHAAHGYLI HEFLSPLSNH RTDEYGGSPE NRYRFLREII DATA SEQUENCE DEVKQVWDGP LFVRVSASDY TDKGLDIADH IGFAKWXKEQ GVDLIDCSSG DATA SEQUENCE ALVHADINVF PGYQVSFAEK IREQADXATG AVGXITDGSX AEEILQNGRA DATA SEQUENCE DLIFIGRELL RDPFFARTAA KQLNTEIPAP VQYERGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.084 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.041 19.000 0.069 0.000 0.831 3 R N 1.203 121.781 120.500 0.130 0.000 2.543 3 R HA 0.188 4.528 4.340 0.001 0.000 0.277 3 R C 1.143 177.505 176.300 0.103 0.000 1.074 3 R CA -0.117 56.064 56.100 0.134 0.000 1.076 3 R CB 0.544 30.980 30.300 0.227 0.000 0.993 3 R HN 0.904 nan 8.270 nan 0.000 0.459 4 K N 1.539 121.966 120.400 0.045 0.000 2.097 4 K HA -0.151 4.169 4.320 0.001 0.000 0.206 4 K C 1.747 178.320 176.600 -0.046 0.000 1.049 4 K CA 0.946 57.241 56.287 0.012 0.000 0.933 4 K CB -0.027 32.476 32.500 0.005 0.000 0.717 4 K HN 0.279 nan 8.250 nan 0.000 0.442 5 L N 0.305 121.450 121.223 -0.128 0.000 2.187 5 L HA -0.085 4.256 4.340 0.001 0.000 0.213 5 L C 0.715 177.236 176.870 -0.581 0.000 1.100 5 L CA 1.704 56.318 54.840 -0.376 0.000 0.765 5 L CB -0.135 41.593 42.059 -0.552 0.000 0.904 5 L HN 0.130 nan 8.230 nan 0.000 0.437 6 F N -0.977 118.981 119.950 0.014 0.000 2.772 6 F HA 0.258 4.786 4.527 0.001 0.000 0.302 6 F C 0.717 176.526 175.800 0.015 0.000 1.136 6 F CA -0.351 57.656 58.000 0.012 0.000 1.322 6 F CB -0.235 38.767 39.000 0.003 0.000 0.967 6 F HN -0.037 nan 8.300 nan 0.000 0.513 7 T N -0.317 114.293 114.554 0.094 0.000 2.795 7 T HA 0.461 4.812 4.350 0.001 0.000 0.282 7 T C -2.547 172.184 174.700 0.052 0.000 0.980 7 T CA -2.530 59.614 62.100 0.073 0.000 1.012 7 T CB 1.977 70.874 68.868 0.049 0.000 0.936 7 T HN -0.156 nan 8.240 nan 0.000 0.457 8 P HA 0.386 nan 4.420 nan 0.000 0.272 8 P C -0.680 176.643 177.300 0.037 0.000 1.240 8 P CA -0.589 62.538 63.100 0.045 0.000 0.791 8 P CB 0.939 32.665 31.700 0.042 0.000 0.978 9 I N -0.384 120.210 120.570 0.040 0.000 2.692 9 I HA 0.277 4.447 4.170 0.001 0.000 0.293 9 I C -1.188 174.959 176.117 0.050 0.000 1.200 9 I CA -0.423 60.903 61.300 0.042 0.000 1.036 9 I CB 2.327 40.353 38.000 0.044 0.000 1.258 9 I HN 0.163 nan 8.210 nan 0.000 0.421 10 T N 7.880 122.461 114.554 0.046 0.000 2.779 10 T HA 0.594 4.945 4.350 0.001 0.000 0.280 10 T C -0.388 174.348 174.700 0.059 0.000 0.987 10 T CA -0.233 61.895 62.100 0.047 0.000 0.966 10 T CB 0.925 69.812 68.868 0.031 0.000 0.933 10 T HN 0.302 nan 8.240 nan 0.000 0.442 11 I N 4.355 124.972 120.570 0.079 0.000 2.411 11 I HA 0.342 4.513 4.170 0.001 0.000 0.284 11 I C 0.262 176.422 176.117 0.072 0.000 1.012 11 I CA -0.880 60.482 61.300 0.103 0.000 1.119 11 I CB 1.170 39.286 38.000 0.194 0.000 1.261 11 I HN 0.508 nan 8.210 nan 0.000 0.448 12 K N 3.217 123.642 120.400 0.041 0.000 1.957 12 K HA -0.227 4.094 4.320 0.001 0.000 0.155 12 K C -0.238 176.354 176.600 -0.014 0.000 1.342 12 K CA 1.707 57.992 56.287 -0.002 0.000 0.382 12 K CB -1.215 31.267 32.500 -0.030 0.000 0.664 12 K HN 0.933 nan 8.250 nan 0.000 0.799 16 L N 3.939 125.190 121.223 0.047 0.000 2.312 16 L HA 0.472 4.812 4.340 0.001 0.000 0.281 16 L C 1.819 178.716 176.870 0.045 0.000 1.070 16 L CA -0.836 54.031 54.840 0.046 0.000 0.805 16 L CB 1.287 43.379 42.059 0.054 0.000 1.174 16 L HN 0.753 nan 8.230 nan 0.000 0.434 17 K N 1.180 121.609 120.400 0.047 0.000 2.288 17 K HA -0.030 4.290 4.320 0.001 0.000 0.201 17 K C 0.033 176.686 176.600 0.088 0.000 1.048 17 K CA 0.701 57.025 56.287 0.061 0.000 0.956 17 K CB -0.107 32.428 32.500 0.057 0.000 0.746 17 K HN 0.777 nan 8.250 nan 0.000 0.461 18 N N -1.016 117.727 118.700 0.072 0.000 2.934 18 N HA 0.223 4.963 4.740 0.001 0.000 0.253 18 N C -0.530 174.969 175.510 -0.017 0.000 1.466 18 N CA -1.161 51.915 53.050 0.042 0.000 0.858 18 N CB 0.921 39.468 38.487 0.101 0.000 1.459 18 N HN -0.239 nan 8.380 nan 0.000 0.532 19 R N -0.044 120.402 120.500 -0.090 0.000 2.356 19 R HA 0.379 4.720 4.340 0.001 0.000 0.234 19 R C -0.181 176.079 176.300 -0.067 0.000 0.929 19 R CA -0.190 55.871 56.100 -0.064 0.000 1.084 19 R CB -0.898 29.364 30.300 -0.064 0.000 1.105 19 R HN 0.635 nan 8.270 nan 0.000 0.515 20 I N 1.249 121.777 120.570 -0.070 0.000 2.371 20 I HA 0.142 4.312 4.170 0.001 0.000 0.290 20 I C 0.240 176.329 176.117 -0.046 0.000 1.028 20 I CA -0.398 60.893 61.300 -0.015 0.000 1.345 20 I CB 1.290 39.325 38.000 0.058 0.000 1.407 20 I HN -0.306 nan 8.210 nan 0.000 0.501 29 S N -0.575 115.188 115.700 0.105 0.000 2.650 29 S HA 0.059 4.530 4.470 0.001 0.000 0.240 29 S C 0.669 175.432 174.600 0.271 0.000 1.007 29 S CA -0.082 58.135 58.200 0.029 0.000 0.984 29 S CB 0.650 63.639 63.200 -0.352 0.000 0.910 29 S HN 0.262 nan 8.310 nan 0.000 0.509 30 S N 3.370 119.243 115.700 0.288 0.000 4.087 30 S HA 0.055 4.525 4.470 0.001 0.000 0.213 30 S C 1.537 176.177 174.600 0.067 0.000 1.415 30 S CA -0.685 57.617 58.200 0.171 0.000 0.893 30 S CB -0.462 62.789 63.200 0.084 0.000 1.529 30 S HN 0.659 nan 8.310 nan 0.000 0.457 31 H N 1.529 120.655 119.070 0.093 0.000 2.489 31 H HA 0.014 4.571 4.556 0.001 0.000 0.295 31 H C 0.713 176.076 175.328 0.058 0.000 1.082 31 H CA 0.948 57.031 56.048 0.059 0.000 1.295 31 H CB -0.002 29.780 29.762 0.032 0.000 1.380 31 H HN 0.522 nan 8.280 nan 0.000 0.548 32 E N 1.398 121.424 120.200 -0.289 0.000 2.511 32 E HA -0.033 4.318 4.350 0.001 0.000 0.196 32 E C 0.548 177.141 176.600 -0.012 0.000 1.066 32 E CA 0.121 56.445 56.400 -0.128 0.000 0.871 32 E CB 0.048 29.636 29.700 -0.188 0.000 0.863 32 E HN 0.538 nan 8.360 nan 0.000 0.520 33 K N 0.750 121.163 120.400 0.022 0.000 3.130 33 K HA -0.187 4.134 4.320 0.001 0.000 0.282 33 K C -0.048 176.635 176.600 0.138 0.000 1.145 33 K CA 1.149 57.488 56.287 0.086 0.000 0.831 33 K CB -1.172 31.376 32.500 0.080 0.000 1.226 33 K HN 0.179 nan 8.250 nan 0.000 0.478 34 D N -0.842 119.621 120.400 0.106 0.000 2.395 34 D HA 0.181 4.821 4.640 0.001 0.000 0.213 34 D C 1.098 177.483 176.300 0.142 0.000 1.110 34 D CA 0.461 54.559 54.000 0.164 0.000 0.835 34 D CB 0.320 41.152 40.800 0.053 0.000 0.965 34 D HN 0.303 nan 8.370 nan 0.000 0.505 35 G N 0.470 109.309 108.800 0.065 0.000 2.168 35 G HA2 -0.340 3.621 3.960 0.001 0.000 0.263 35 G HA3 -0.340 3.621 3.960 0.001 0.000 0.263 35 G C 0.216 174.900 174.900 -0.359 0.000 0.977 35 G CA 0.401 45.379 45.100 -0.203 0.000 0.659 35 G HN 0.457 nan 8.290 nan 0.000 0.533 36 K N -0.308 119.978 120.400 -0.189 0.000 2.098 36 K HA 0.627 4.948 4.320 0.001 0.000 0.257 36 K C 0.952 177.373 176.600 -0.298 0.000 0.999 36 K CA -0.752 55.392 56.287 -0.238 0.000 0.924 36 K CB 1.051 33.463 32.500 -0.147 0.000 1.028 36 K HN 0.177 nan 8.250 nan 0.000 0.466 37 L N 1.147 122.151 121.223 -0.365 0.000 2.464 37 L HA 0.155 4.496 4.340 0.001 0.000 0.264 37 L C 0.795 177.667 176.870 0.003 0.000 1.199 37 L CA 0.162 54.820 54.840 -0.304 0.000 0.818 37 L CB 0.695 42.590 42.059 -0.273 0.000 1.102 37 L HN 0.831 nan 8.230 nan 0.000 0.473 38 T N -2.396 112.349 114.554 0.319 0.000 2.887 38 T HA 0.420 4.771 4.350 0.001 0.000 0.292 38 T C -2.216 172.662 174.700 0.297 0.000 1.087 38 T CA -1.721 60.572 62.100 0.322 0.000 1.009 38 T CB 1.767 70.895 68.868 0.433 0.000 1.203 38 T HN 0.232 nan 8.240 nan 0.000 0.518 39 P HA -0.018 nan 4.420 nan 0.000 0.217 39 P C 1.161 178.559 177.300 0.163 0.000 1.148 39 P CA 0.677 63.875 63.100 0.164 0.000 0.828 39 P CB -0.118 31.664 31.700 0.136 0.000 0.783 40 F N -0.552 119.442 119.950 0.072 0.000 2.102 40 F HA -0.146 4.381 4.527 0.001 0.000 0.298 40 F C 1.360 177.168 175.800 0.012 0.000 1.105 40 F CA 1.220 59.216 58.000 -0.007 0.000 1.239 40 F CB -1.008 37.920 39.000 -0.119 0.000 0.991 40 F HN -0.021 nan 8.300 nan 0.000 0.474 44 H N -0.679 118.123 119.070 -0.447 0.000 2.290 44 H HA -0.170 4.386 4.556 0.001 0.000 0.298 44 H C 1.807 176.960 175.328 -0.292 0.000 1.087 44 H CA 2.622 58.345 56.048 -0.541 0.000 1.291 44 H CB -0.106 29.065 29.762 -0.985 0.000 1.369 44 H HN 0.623 nan 8.280 nan 0.000 0.492 45 Y N 0.342 120.551 120.300 -0.151 0.000 2.206 45 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 45 Y C 3.033 178.898 175.900 -0.059 0.000 1.123 45 Y CA 0.765 58.792 58.100 -0.121 0.000 1.142 45 Y CB 0.001 38.492 38.460 0.052 0.000 1.006 45 Y HN 0.102 nan 8.280 nan 0.000 0.518 46 I N -0.118 120.535 120.570 0.138 0.000 2.361 46 I HA -0.305 3.866 4.170 0.001 0.000 0.251 46 I C 2.431 178.600 176.117 0.086 0.000 1.133 46 I CA 1.517 62.871 61.300 0.090 0.000 1.413 46 I CB -0.511 37.529 38.000 0.067 0.000 1.073 46 I HN 0.262 nan 8.210 nan 0.000 0.424 47 S N 0.989 116.738 115.700 0.082 0.000 2.399 47 S HA -0.174 4.296 4.470 0.001 0.000 0.231 47 S C 2.043 176.811 174.600 0.280 0.000 1.022 47 S CA 0.810 59.118 58.200 0.180 0.000 0.983 47 S CB -0.323 62.947 63.200 0.117 0.000 0.803 47 S HN 0.304 nan 8.310 nan 0.000 0.480 48 R N 1.603 122.201 120.500 0.163 0.000 2.193 48 R HA 0.395 4.736 4.340 0.001 0.000 0.213 48 R C 2.432 178.828 176.300 0.160 0.000 1.055 48 R CA 0.962 57.184 56.100 0.202 0.000 0.995 48 R CB -0.990 29.379 30.300 0.115 0.000 0.893 48 R HN 0.585 nan 8.270 nan 0.000 0.459 49 A N 0.414 123.298 122.820 0.106 0.000 1.897 49 A HA -0.034 4.286 4.320 0.001 0.000 0.215 49 A C 2.039 179.620 177.584 -0.004 0.000 1.181 49 A CA 0.944 53.010 52.037 0.048 0.000 0.620 49 A CB -0.383 18.633 19.000 0.027 0.000 0.821 49 A HN 0.194 nan 8.150 nan 0.000 0.443 50 I N 0.063 120.632 120.570 -0.001 0.000 2.361 50 I HA -0.196 3.975 4.170 0.001 0.000 0.251 50 I C 2.380 178.350 176.117 -0.245 0.000 1.133 50 I CA 1.083 62.302 61.300 -0.135 0.000 1.413 50 I CB -0.362 37.617 38.000 -0.035 0.000 1.073 50 I HN 0.402 nan 8.210 nan 0.000 0.424 51 G N -0.398 108.367 108.800 -0.058 0.000 2.776 51 G HA2 -0.112 3.849 3.960 0.001 0.000 0.209 51 G HA3 -0.112 3.849 3.960 0.001 0.000 0.209 51 G C 0.699 175.671 174.900 0.119 0.000 1.145 51 G CA 0.026 45.063 45.100 -0.104 0.000 0.791 51 G HN 0.439 nan 8.290 nan 0.000 0.530 52 Q N -1.685 118.143 119.800 0.046 0.000 2.493 52 Q HA -0.151 4.190 4.340 0.001 0.000 0.260 52 Q C 0.345 176.427 176.000 0.137 0.000 0.905 52 Q CA 0.479 56.334 55.803 0.087 0.000 1.140 52 Q CB -2.579 26.251 28.738 0.154 0.000 1.435 52 Q HN 0.365 nan 8.270 nan 0.000 0.581 53 V N 0.503 120.498 119.914 0.135 0.000 2.572 53 V HA 0.215 4.335 4.120 0.001 0.000 0.291 53 V C 2.040 178.183 176.094 0.081 0.000 1.039 53 V CA 1.216 63.594 62.300 0.130 0.000 1.055 53 V CB 1.290 33.190 31.823 0.129 0.000 0.969 53 V HN 0.511 nan 8.190 nan 0.000 0.482 54 G N 4.660 113.501 108.800 0.069 0.000 2.446 54 G HA2 -0.105 3.856 3.960 0.001 0.000 0.217 54 G HA3 -0.105 3.856 3.960 0.001 0.000 0.217 54 G C 0.275 175.188 174.900 0.022 0.000 1.168 54 G CA 0.872 45.998 45.100 0.044 0.000 0.771 54 G HN 0.520 nan 8.290 nan 0.000 0.551 55 L N -0.267 120.956 121.223 -0.000 0.000 2.438 55 L HA 0.635 4.975 4.340 0.001 0.000 0.270 55 L C -1.293 175.560 176.870 -0.028 0.000 0.972 55 L CA -0.877 53.952 54.840 -0.018 0.000 0.831 55 L CB 2.070 44.112 42.059 -0.028 0.000 1.273 55 L HN 0.033 nan 8.230 nan 0.000 0.405 56 I N 6.136 126.704 120.570 -0.004 0.000 2.355 56 I HA 0.397 4.568 4.170 0.001 0.000 0.288 56 I C -0.636 175.481 176.117 0.000 0.000 0.999 56 I CA -0.593 60.721 61.300 0.024 0.000 1.163 56 I CB 1.506 39.542 38.000 0.061 0.000 1.316 56 I HN 0.401 nan 8.210 nan 0.000 0.454 57 I N 7.407 127.988 120.570 0.019 0.000 2.304 57 I HA 0.228 4.399 4.170 0.001 0.000 0.291 57 I C 0.392 176.512 176.117 0.006 0.000 1.018 57 I CA -0.573 60.728 61.300 0.002 0.000 1.260 57 I CB 1.223 39.266 38.000 0.073 0.000 1.390 57 I HN 0.152 nan 8.210 nan 0.000 0.475 58 V N 6.872 126.705 119.914 -0.134 0.000 2.740 58 V HA -0.016 4.104 4.120 0.001 0.000 0.303 58 V C 1.081 177.172 176.094 -0.004 0.000 1.054 58 V CA -0.549 61.628 62.300 -0.205 0.000 1.106 58 V CB 0.382 32.026 31.823 -0.298 0.000 0.957 58 V HN 0.873 nan 8.190 nan 0.000 0.486 59 E N 3.830 124.149 120.200 0.198 0.000 2.485 59 E HA 0.144 4.495 4.350 0.001 0.000 0.266 59 E C 0.272 176.904 176.600 0.054 0.000 1.137 59 E CA -0.137 56.365 56.400 0.170 0.000 1.010 59 E CB 0.442 30.279 29.700 0.229 0.000 0.986 59 E HN 0.817 nan 8.360 nan 0.000 0.460 60 A N 2.391 125.244 122.820 0.056 0.000 2.563 60 A HA 0.071 4.392 4.320 0.001 0.000 0.256 60 A C -0.310 177.268 177.584 -0.011 0.000 1.056 60 A CA 0.261 52.326 52.037 0.048 0.000 0.775 60 A CB -0.222 18.840 19.000 0.102 0.000 0.973 60 A HN 0.465 nan 8.150 nan 0.000 0.516 61 S N 2.012 117.684 115.700 -0.047 0.000 2.530 61 S HA 0.558 5.029 4.470 0.001 0.000 0.322 61 S C 0.356 174.916 174.600 -0.066 0.000 1.085 61 S CA -0.051 58.112 58.200 -0.061 0.000 1.096 61 S CB 1.401 64.540 63.200 -0.102 0.000 0.988 61 S HN 1.292 nan 8.310 nan 0.000 0.466 62 A N 2.315 125.134 122.820 -0.002 0.000 2.546 62 A HA 0.234 4.555 4.320 0.001 0.000 0.243 62 A C 1.329 178.953 177.584 0.066 0.000 1.063 62 A CA -0.312 51.731 52.037 0.009 0.000 0.757 62 A CB -0.107 18.935 19.000 0.070 0.000 0.991 62 A HN 1.234 nan 8.150 nan 0.000 0.503 63 V N 0.440 120.271 119.914 -0.137 0.000 3.541 63 V HA 0.187 4.308 4.120 0.001 0.000 0.267 63 V C 0.527 176.613 176.094 -0.014 0.000 1.213 63 V CA 0.921 63.125 62.300 -0.161 0.000 1.149 63 V CB -0.981 30.479 31.823 -0.604 0.000 0.822 63 V HN 0.837 nan 8.190 nan 0.000 0.462 64 N N 0.388 119.037 118.700 -0.085 0.000 2.371 64 N HA 0.306 5.047 4.740 0.001 0.000 0.280 64 N C -2.516 172.647 175.510 -0.579 0.000 1.084 64 N CA -1.030 51.870 53.050 -0.251 0.000 0.892 64 N CB 2.635 41.028 38.487 -0.158 0.000 1.653 64 N HN -0.122 nan 8.380 nan 0.000 0.480 65 P HA -0.185 nan 4.420 nan 0.000 0.216 65 P C 0.771 177.719 177.300 -0.587 0.000 1.150 65 P CA 1.465 63.768 63.100 -1.329 0.000 0.843 65 P CB 0.525 31.436 31.700 -1.315 0.000 0.787 66 Q N 0.000 119.572 119.800 -0.381 0.000 2.415 66 Q HA 0.134 4.474 4.340 0.001 0.000 0.206 66 Q C 1.755 177.620 176.000 -0.223 0.000 0.946 66 Q CA 0.717 56.417 55.803 -0.171 0.000 0.951 66 Q CB -1.113 27.648 28.738 0.039 0.000 1.026 66 Q HN 0.215 nan 8.270 nan 0.000 0.510 67 G N -0.795 107.708 108.800 -0.495 0.000 3.126 67 G HA2 0.092 4.053 3.960 0.001 0.000 0.224 67 G HA3 0.092 4.053 3.960 0.001 0.000 0.224 67 G C 0.150 174.784 174.900 -0.443 0.000 1.142 67 G CA -0.443 44.101 45.100 -0.928 0.000 0.759 67 G HN 0.112 nan 8.290 nan 0.000 0.550 68 R N -0.316 120.026 120.500 -0.263 0.000 2.641 68 R HA 0.375 4.716 4.340 0.001 0.000 0.269 68 R C 1.085 177.333 176.300 -0.086 0.000 1.074 68 R CA -0.390 55.636 56.100 -0.125 0.000 1.133 68 R CB 1.080 31.353 30.300 -0.044 0.000 1.029 68 R HN 0.079 nan 8.270 nan 0.000 0.488 69 I N 0.052 120.596 120.570 -0.043 0.000 2.277 69 I HA -0.113 4.058 4.170 0.001 0.000 0.243 69 I C 1.177 177.348 176.117 0.090 0.000 1.094 69 I CA 1.028 62.343 61.300 0.025 0.000 1.393 69 I CB -0.034 38.016 38.000 0.084 0.000 1.078 69 I HN 0.691 nan 8.210 nan 0.000 0.417 70 T N -2.862 111.776 114.554 0.140 0.000 2.883 70 T HA 0.214 4.564 4.350 0.001 0.000 0.296 70 T C -0.082 174.691 174.700 0.122 0.000 1.117 70 T CA -0.648 61.535 62.100 0.139 0.000 1.006 70 T CB 1.838 70.835 68.868 0.216 0.000 1.191 70 T HN 0.163 nan 8.240 nan 0.000 0.508 71 D N 0.012 120.470 120.400 0.097 0.000 2.378 71 D HA -0.024 4.617 4.640 0.001 0.000 0.227 71 D C 1.156 177.533 176.300 0.129 0.000 1.012 71 D CA 0.394 54.452 54.000 0.096 0.000 0.905 71 D CB -0.017 40.824 40.800 0.069 0.000 0.895 71 D HN 0.467 nan 8.370 nan 0.000 0.532 72 Q N 0.179 120.078 119.800 0.165 0.000 2.282 72 Q HA 0.126 4.466 4.340 0.001 0.000 0.206 72 Q C -0.342 175.757 176.000 0.165 0.000 0.878 72 Q CA 0.004 55.915 55.803 0.180 0.000 0.944 72 Q CB 0.437 29.309 28.738 0.224 0.000 1.100 72 Q HN 0.363 nan 8.270 nan 0.000 0.509 73 D N 0.603 121.085 120.400 0.135 0.000 2.360 73 D HA 0.182 4.823 4.640 0.001 0.000 0.242 73 D C 0.421 176.743 176.300 0.037 0.000 1.184 73 D CA -0.089 53.944 54.000 0.054 0.000 0.930 73 D CB 1.069 41.893 40.800 0.040 0.000 1.161 73 D HN -0.032 nan 8.370 nan 0.000 0.447 74 L N 0.200 121.410 121.223 -0.021 0.000 2.453 74 L HA 0.528 4.869 4.340 0.001 0.000 0.261 74 L C 1.052 177.829 176.870 -0.156 0.000 1.179 74 L CA -0.155 54.605 54.840 -0.134 0.000 0.813 74 L CB 0.827 42.836 42.059 -0.083 0.000 1.110 74 L HN 0.385 nan 8.230 nan 0.000 0.466 75 G N 0.980 109.481 108.800 -0.499 0.000 2.642 75 G HA2 0.626 4.586 3.960 0.001 0.000 0.293 75 G HA3 0.626 4.586 3.960 0.001 0.000 0.293 75 G C -0.817 173.512 174.900 -0.952 0.000 1.341 75 G CA -0.270 44.405 45.100 -0.708 0.000 0.916 75 G HN 0.622 nan 8.290 nan 0.000 0.474 76 I N 0.378 120.662 120.570 -0.477 0.000 3.297 76 I HA 0.220 4.391 4.170 0.001 0.000 0.321 76 I C 0.469 176.616 176.117 0.051 0.000 1.503 76 I CA -0.657 60.558 61.300 -0.143 0.000 0.929 76 I CB 0.073 38.033 38.000 -0.066 0.000 1.531 76 I HN 0.688 nan 8.210 nan 0.000 0.599 77 W N 1.051 122.445 121.300 0.157 0.000 3.256 77 W HA 0.484 5.145 4.660 0.001 0.000 0.269 77 W C 0.338 176.923 176.519 0.109 0.000 1.310 77 W CA -0.301 57.092 57.345 0.081 0.000 1.673 77 W CB -0.388 29.086 29.460 0.024 0.000 1.115 77 W HN 0.153 nan 8.180 nan 0.000 0.686 78 S N 0.317 116.012 115.700 -0.008 0.000 2.549 78 S HA 0.219 4.690 4.470 0.001 0.000 0.280 78 S C 0.317 174.817 174.600 -0.166 0.000 1.109 78 S CA -0.453 57.658 58.200 -0.149 0.000 0.905 78 S CB 1.279 64.218 63.200 -0.434 0.000 1.081 78 S HN -0.036 nan 8.310 nan 0.000 0.477 79 D N 2.053 122.393 120.400 -0.100 0.000 2.309 79 D HA -0.032 4.609 4.640 0.001 0.000 0.212 79 D C 1.361 177.585 176.300 -0.126 0.000 0.968 79 D CA 1.031 54.990 54.000 -0.068 0.000 0.882 79 D CB 0.156 40.932 40.800 -0.039 0.000 0.918 79 D HN 0.707 nan 8.370 nan 0.000 0.503 80 E N -0.445 119.600 120.200 -0.258 0.000 2.338 80 E HA -0.130 4.220 4.350 0.001 0.000 0.197 80 E C 1.242 177.649 176.600 -0.322 0.000 1.007 80 E CA 0.540 56.764 56.400 -0.294 0.000 0.849 80 E CB 0.034 29.518 29.700 -0.360 0.000 0.774 80 E HN 0.510 nan 8.360 nan 0.000 0.506 81 H N -0.050 118.896 119.070 -0.208 0.000 2.548 81 H HA 0.078 4.634 4.556 0.001 0.000 0.268 81 H C 2.024 177.292 175.328 -0.100 0.000 0.975 81 H CA 0.414 56.306 56.048 -0.260 0.000 1.195 81 H CB 0.181 29.775 29.762 -0.280 0.000 1.397 81 H HN 0.211 nan 8.280 nan 0.000 0.572 82 I N 0.716 121.337 120.570 0.086 0.000 2.226 82 I HA -0.237 3.933 4.170 0.001 0.000 0.245 82 I C 2.641 178.798 176.117 0.066 0.000 1.100 82 I CA 1.249 62.627 61.300 0.129 0.000 1.374 82 I CB -0.170 37.870 38.000 0.067 0.000 1.057 82 I HN 0.231 nan 8.210 nan 0.000 0.413 83 E N 1.375 121.570 120.200 -0.009 0.000 2.049 83 E HA -0.239 4.112 4.350 0.001 0.000 0.198 83 E C 2.263 178.837 176.600 -0.042 0.000 1.007 83 E CA 1.772 58.154 56.400 -0.030 0.000 0.809 83 E CB -0.306 29.363 29.700 -0.052 0.000 0.749 83 E HN 0.494 nan 8.360 nan 0.000 0.450 84 G N -0.105 108.635 108.800 -0.100 0.000 2.421 84 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 84 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 84 G C 1.415 176.258 174.900 -0.096 0.000 1.171 84 G CA 0.687 45.699 45.100 -0.146 0.000 0.775 84 G HN 0.326 nan 8.290 nan 0.000 0.543 85 F N 1.566 121.489 119.950 -0.045 0.000 2.216 85 F HA -0.044 4.484 4.527 0.001 0.000 0.300 85 F C 3.092 178.779 175.800 -0.188 0.000 1.085 85 F CA 0.470 58.426 58.000 -0.073 0.000 1.326 85 F CB 0.120 39.160 39.000 0.067 0.000 1.027 85 F HN 0.255 nan 8.300 nan 0.000 0.497 86 A N 0.241 123.092 122.820 0.052 0.000 1.933 86 A HA -0.195 4.125 4.320 0.001 0.000 0.218 86 A C 2.109 179.655 177.584 -0.064 0.000 1.175 86 A CA 1.511 53.522 52.037 -0.043 0.000 0.628 86 A CB -0.454 18.535 19.000 -0.019 0.000 0.814 86 A HN 0.321 nan 8.150 nan 0.000 0.444 87 K N -0.897 119.480 120.400 -0.037 0.000 2.062 87 K HA -0.040 4.281 4.320 0.001 0.000 0.205 87 K C 1.921 178.497 176.600 -0.040 0.000 1.051 87 K CA 1.189 57.455 56.287 -0.035 0.000 0.941 87 K CB -0.352 32.135 32.500 -0.022 0.000 0.719 87 K HN 0.386 nan 8.250 nan 0.000 0.440 88 L N 1.732 122.937 121.223 -0.030 0.000 1.994 88 L HA -0.189 4.152 4.340 0.001 0.000 0.208 88 L C 2.456 179.256 176.870 -0.116 0.000 1.071 88 L CA 2.322 57.148 54.840 -0.024 0.000 0.745 88 L CB -1.114 40.975 42.059 0.050 0.000 0.892 88 L HN 0.341 nan 8.230 nan 0.000 0.431 89 T N -3.130 111.273 114.554 -0.252 0.000 2.746 89 T HA -0.267 4.084 4.350 0.001 0.000 0.267 89 T C 1.802 176.390 174.700 -0.187 0.000 1.039 89 T CA 1.489 63.384 62.100 -0.342 0.000 1.142 89 T CB -0.687 67.841 68.868 -0.566 0.000 0.866 89 T HN 0.575 nan 8.240 nan 0.000 0.444 90 E N 1.069 121.186 120.200 -0.139 0.000 2.058 90 E HA -0.225 4.125 4.350 0.001 0.000 0.194 90 E C 2.512 179.070 176.600 -0.069 0.000 0.997 90 E CA 1.289 57.634 56.400 -0.090 0.000 0.801 90 E CB -0.189 29.470 29.700 -0.069 0.000 0.746 90 E HN 0.691 nan 8.360 nan 0.000 0.450 91 Q N -0.259 119.507 119.800 -0.057 0.000 2.119 91 Q HA -0.102 4.239 4.340 0.001 0.000 0.201 91 Q C 2.290 178.269 176.000 -0.036 0.000 0.972 91 Q CA 1.239 57.020 55.803 -0.037 0.000 0.847 91 Q CB 0.236 28.965 28.738 -0.016 0.000 0.903 91 Q HN 0.209 nan 8.270 nan 0.000 0.433 92 V N 1.097 120.986 119.914 -0.042 0.000 2.358 92 V HA -0.240 3.881 4.120 0.001 0.000 0.246 92 V C 1.993 178.060 176.094 -0.045 0.000 1.047 92 V CA 1.673 63.954 62.300 -0.032 0.000 1.035 92 V CB -0.308 31.492 31.823 -0.038 0.000 0.658 92 V HN 0.268 nan 8.190 nan 0.000 0.452 93 K N -0.238 120.125 120.400 -0.062 0.000 2.097 93 K HA -0.189 4.132 4.320 0.001 0.000 0.206 93 K C 2.102 178.671 176.600 -0.052 0.000 1.049 93 K CA 1.497 57.751 56.287 -0.056 0.000 0.933 93 K CB -0.151 32.310 32.500 -0.065 0.000 0.717 93 K HN 0.548 nan 8.250 nan 0.000 0.442 94 E N 0.400 120.567 120.200 -0.055 0.000 2.153 94 E HA -0.176 4.174 4.350 0.001 0.000 0.194 94 E C 1.734 178.293 176.600 -0.068 0.000 0.988 94 E CA 0.788 57.153 56.400 -0.057 0.000 0.811 94 E CB 0.153 29.821 29.700 -0.054 0.000 0.746 94 E HN 0.244 nan 8.360 nan 0.000 0.466 95 Q N -0.889 118.870 119.800 -0.069 0.000 2.451 95 Q HA 0.038 4.379 4.340 0.001 0.000 0.206 95 Q C 1.317 177.265 176.000 -0.087 0.000 0.947 95 Q CA 0.926 56.674 55.803 -0.093 0.000 0.937 95 Q CB 0.947 29.634 28.738 -0.086 0.000 1.025 95 Q HN 0.424 nan 8.270 nan 0.000 0.511 96 G N -0.023 108.741 108.800 -0.062 0.000 2.163 96 G HA2 -0.195 3.766 3.960 0.001 0.000 0.213 96 G HA3 -0.195 3.766 3.960 0.001 0.000 0.213 96 G C 0.163 175.047 174.900 -0.026 0.000 0.991 96 G CA 0.229 45.301 45.100 -0.048 0.000 0.653 96 G HN 0.267 nan 8.290 nan 0.000 0.518 97 S N 0.364 116.051 115.700 -0.022 0.000 2.690 97 S HA 0.752 5.223 4.470 0.001 0.000 0.291 97 S C 0.112 174.706 174.600 -0.011 0.000 1.138 97 S CA -0.712 57.486 58.200 -0.004 0.000 1.013 97 S CB 1.785 64.990 63.200 0.008 0.000 1.053 97 S HN 0.281 nan 8.310 nan 0.000 0.539 98 K N 1.259 121.658 120.400 -0.002 0.000 2.123 98 K HA 0.581 4.902 4.320 0.001 0.000 0.248 98 K C -0.638 175.956 176.600 -0.010 0.000 0.969 98 K CA -0.526 55.758 56.287 -0.005 0.000 0.882 98 K CB 1.591 34.097 32.500 0.009 0.000 1.080 98 K HN 0.621 nan 8.250 nan 0.000 0.441 99 I N -0.314 120.250 120.570 -0.011 0.000 2.686 99 I HA 0.564 4.735 4.170 0.001 0.000 0.295 99 I C -0.570 175.610 176.117 0.105 0.000 1.114 99 I CA -0.452 60.855 61.300 0.012 0.000 1.038 99 I CB 2.193 40.160 38.000 -0.056 0.000 1.238 99 I HN 0.651 nan 8.210 nan 0.000 0.420 100 G N 6.332 115.180 108.800 0.080 0.000 2.658 100 G HA2 0.699 4.660 3.960 0.001 0.000 0.292 100 G HA3 0.699 4.660 3.960 0.001 0.000 0.292 100 G C -2.013 172.727 174.900 -0.267 0.000 1.320 100 G CA -0.622 44.447 45.100 -0.051 0.000 0.933 100 G HN 0.653 nan 8.290 nan 0.000 0.476 101 I N -0.656 119.506 120.570 -0.679 0.000 2.686 101 I HA 0.467 4.638 4.170 0.001 0.000 0.295 101 I C -0.788 175.016 176.117 -0.522 0.000 1.114 101 I CA -0.886 59.901 61.300 -0.855 0.000 1.038 101 I CB 2.429 39.371 38.000 -1.763 0.000 1.238 101 I HN 0.498 nan 8.210 nan 0.000 0.420 102 Q N 7.538 127.139 119.800 -0.333 0.000 2.360 102 Q HA 0.443 4.783 4.340 0.001 0.000 0.254 102 Q C -1.611 174.303 176.000 -0.143 0.000 0.975 102 Q CA -0.703 54.993 55.803 -0.178 0.000 0.912 102 Q CB 1.046 29.727 28.738 -0.095 0.000 1.212 102 Q HN 0.640 nan 8.270 nan 0.000 0.452 103 L N 3.268 124.428 121.223 -0.104 0.000 2.360 103 L HA 0.579 4.920 4.340 0.001 0.000 0.276 103 L C -0.025 176.934 176.870 0.148 0.000 1.121 103 L CA -0.327 54.483 54.840 -0.050 0.000 0.845 103 L CB 0.797 42.854 42.059 -0.003 0.000 1.143 103 L HN 0.686 nan 8.230 nan 0.000 0.452 104 A N 3.045 125.888 122.820 0.039 0.000 2.569 104 A HA 0.753 5.074 4.320 0.001 0.000 0.290 104 A C -1.437 176.167 177.584 0.033 0.000 1.136 104 A CA -0.468 51.651 52.037 0.137 0.000 0.710 104 A CB 1.890 20.952 19.000 0.103 0.000 1.303 104 A HN 0.734 nan 8.150 nan 0.000 0.413 105 H N 0.238 119.336 119.070 0.047 0.000 3.224 105 H HA 0.505 5.062 4.556 0.001 0.000 0.331 105 H C 0.417 175.765 175.328 0.034 0.000 1.002 105 H CA 0.121 56.196 56.048 0.045 0.000 1.473 105 H CB 1.695 31.574 29.762 0.195 0.000 1.830 105 H HN 0.819 nan 8.280 nan 0.000 0.485 106 A N 3.720 126.537 122.820 -0.005 0.000 2.125 106 A HA 0.141 4.462 4.320 0.001 0.000 0.219 106 A C 1.753 179.558 177.584 0.368 0.000 1.156 106 A CA 1.450 53.515 52.037 0.047 0.000 0.671 106 A CB -0.633 18.314 19.000 -0.088 0.000 0.794 106 A HN 1.201 nan 8.150 nan 0.000 0.459 107 G N 0.452 109.577 108.800 0.542 0.000 2.634 107 G HA2 -0.459 3.502 3.960 0.001 0.000 0.309 107 G HA3 -0.459 3.502 3.960 0.001 0.000 0.309 107 G C 1.017 176.054 174.900 0.229 0.000 1.265 107 G CA 1.326 46.660 45.100 0.389 0.000 0.998 107 G HN 1.188 nan 8.290 nan 0.000 0.551 108 R N 0.803 121.385 120.500 0.135 0.000 2.328 108 R HA 0.135 4.476 4.340 0.001 0.000 0.207 108 R C 1.730 178.062 176.300 0.054 0.000 1.056 108 R CA 1.700 57.841 56.100 0.068 0.000 1.016 108 R CB -0.191 30.131 30.300 0.038 0.000 0.872 108 R HN 0.488 nan 8.270 nan 0.000 0.471 109 K N 0.915 121.353 120.400 0.064 0.000 2.387 109 K HA 0.236 4.556 4.320 0.001 0.000 0.198 109 K C 0.023 176.667 176.600 0.074 0.000 1.022 109 K CA 0.062 56.345 56.287 -0.006 0.000 1.128 109 K CB 0.982 33.428 32.500 -0.090 0.000 0.853 109 K HN 0.199 nan 8.250 nan 0.000 0.523 110 A N 2.082 124.950 122.820 0.080 0.000 2.492 110 A HA 0.031 4.352 4.320 0.001 0.000 0.254 110 A C -0.316 177.284 177.584 0.028 0.000 1.091 110 A CA 0.003 52.067 52.037 0.044 0.000 0.768 110 A CB 0.008 19.026 19.000 0.031 0.000 1.028 110 A HN 0.269 nan 8.150 nan 0.000 0.498 111 E N 2.495 122.712 120.200 0.028 0.000 2.360 111 E HA 0.418 4.769 4.350 0.001 0.000 0.253 111 E C -1.013 175.594 176.600 0.011 0.000 1.189 111 E CA 0.092 56.505 56.400 0.021 0.000 1.252 111 E CB 0.192 29.907 29.700 0.026 0.000 1.408 111 E HN 0.604 nan 8.360 nan 0.000 0.464 112 L N 0.409 121.631 121.223 -0.002 0.000 2.327 112 L HA 0.431 4.771 4.340 0.001 0.000 0.258 112 L C 0.355 177.214 176.870 -0.018 0.000 1.024 112 L CA -1.319 53.514 54.840 -0.011 0.000 0.825 112 L CB 1.742 43.786 42.059 -0.024 0.000 1.386 112 L HN 0.126 nan 8.230 nan 0.000 0.417 113 E N 1.093 121.283 120.200 -0.017 0.000 2.373 113 E HA 0.517 4.868 4.350 0.001 0.000 0.263 113 E C 0.292 176.874 176.600 -0.031 0.000 1.073 113 E CA 0.457 56.844 56.400 -0.020 0.000 0.894 113 E CB 1.258 30.951 29.700 -0.013 0.000 1.008 113 E HN 0.764 nan 8.360 nan 0.000 0.420 114 G N 2.688 111.465 108.800 -0.039 0.000 2.712 114 G HA2 -0.178 3.782 3.960 0.001 0.000 0.683 114 G HA3 -0.178 3.782 3.960 0.001 0.000 0.683 114 G C -0.881 173.959 174.900 -0.100 0.000 1.320 114 G CA -0.722 44.348 45.100 -0.050 0.000 0.847 114 G HN 0.500 nan 8.290 nan 0.000 0.553 115 D N 0.171 120.484 120.400 -0.145 0.000 2.472 115 D HA 0.400 5.041 4.640 0.001 0.000 0.237 115 D C 1.204 177.211 176.300 -0.488 0.000 1.141 115 D CA 1.247 55.053 54.000 -0.323 0.000 0.875 115 D CB 0.681 41.240 40.800 -0.401 0.000 1.192 115 D HN 0.822 nan 8.370 nan 0.000 0.450 116 I N -1.917 118.323 120.570 -0.549 0.000 2.797 116 I HA 0.642 4.813 4.170 0.001 0.000 0.307 116 I C -0.789 174.921 176.117 -0.679 0.000 1.033 116 I CA -0.994 60.053 61.300 -0.422 0.000 1.071 116 I CB 1.484 39.409 38.000 -0.125 0.000 1.255 116 I HN -0.020 nan 8.210 nan 0.000 0.445 117 F N 2.090 122.082 119.950 0.070 0.000 2.556 117 F HA 0.943 5.471 4.527 0.001 0.000 0.327 117 F C 0.378 176.188 175.800 0.015 0.000 1.059 117 F CA -0.581 57.440 58.000 0.035 0.000 0.953 117 F CB 1.979 40.998 39.000 0.031 0.000 1.227 117 F HN 0.842 nan 8.300 nan 0.000 0.478 118 A N 1.011 123.911 122.820 0.133 0.000 2.564 118 A HA 0.613 4.934 4.320 0.001 0.000 0.291 118 A C -2.452 175.011 177.584 -0.203 0.000 1.102 118 A CA -1.075 50.945 52.037 -0.027 0.000 0.660 118 A CB 0.799 19.760 19.000 -0.066 0.000 1.283 118 A HN 0.402 nan 8.150 nan 0.000 0.430 119 P HA 0.037 nan 4.420 nan 0.000 0.219 119 P C 0.425 177.486 177.300 -0.398 0.000 1.150 119 P CA 1.182 63.746 63.100 -0.894 0.000 0.814 119 P CB 0.278 30.964 31.700 -1.690 0.000 0.787 120 S N -1.256 114.266 115.700 -0.297 0.000 2.564 120 S HA 0.569 5.040 4.470 0.001 0.000 0.274 120 S C -0.515 173.996 174.600 -0.149 0.000 1.124 120 S CA -0.552 57.536 58.200 -0.188 0.000 0.869 120 S CB 1.891 64.964 63.200 -0.212 0.000 1.105 120 S HN 0.107 nan 8.310 nan 0.000 0.472 121 A N 2.558 125.317 122.820 -0.101 0.000 3.026 121 A HA 0.488 4.809 4.320 0.001 0.000 0.272 121 A C -0.257 177.273 177.584 -0.091 0.000 1.782 121 A CA 0.092 52.080 52.037 -0.082 0.000 1.451 121 A CB -1.147 17.821 19.000 -0.053 0.000 1.081 121 A HN 0.644 nan 8.150 nan 0.000 0.611 122 I N 1.371 121.873 120.570 -0.113 0.000 2.478 122 I HA 0.435 4.606 4.170 0.001 0.000 0.287 122 I C 0.562 176.639 176.117 -0.067 0.000 1.042 122 I CA -0.586 60.647 61.300 -0.112 0.000 1.067 122 I CB 1.928 39.810 38.000 -0.196 0.000 1.233 122 I HN 0.447 nan 8.210 nan 0.000 0.431 123 A N 4.595 127.391 122.820 -0.040 0.000 2.407 123 A HA 0.192 4.513 4.320 0.001 0.000 0.248 123 A C 0.624 178.224 177.584 0.027 0.000 1.082 123 A CA -0.056 51.984 52.037 0.004 0.000 0.785 123 A CB 0.136 19.136 19.000 0.001 0.000 1.020 123 A HN 0.784 nan 8.150 nan 0.000 0.489 124 F N 1.408 121.320 119.950 -0.063 0.000 2.134 124 F HA -0.011 4.516 4.527 0.001 0.000 0.299 124 F C 0.653 176.412 175.800 -0.067 0.000 1.097 124 F CA 2.185 60.134 58.000 -0.086 0.000 1.264 124 F CB 0.041 38.990 39.000 -0.086 0.000 1.001 124 F HN 0.749 nan 8.300 nan 0.000 0.479 125 D N -2.361 117.896 120.400 -0.237 0.000 2.768 125 D HA 0.079 4.720 4.640 0.001 0.000 0.327 125 D C 0.553 176.819 176.300 -0.056 0.000 1.302 125 D CA -0.369 53.480 54.000 -0.251 0.000 0.897 125 D CB -0.020 40.595 40.800 -0.310 0.000 1.420 125 D HN -0.099 nan 8.370 nan 0.000 0.494 126 E N -0.624 119.554 120.200 -0.037 0.000 2.265 126 E HA -0.122 4.229 4.350 0.001 0.000 0.196 126 E C 1.276 177.882 176.600 0.010 0.000 0.996 126 E CA 1.136 57.527 56.400 -0.015 0.000 0.832 126 E CB -0.006 29.681 29.700 -0.022 0.000 0.756 126 E HN 0.413 nan 8.360 nan 0.000 0.491 127 Q N 0.063 119.887 119.800 0.039 0.000 2.408 127 Q HA 0.129 4.470 4.340 0.001 0.000 0.205 127 Q C 0.638 176.682 176.000 0.074 0.000 0.919 127 Q CA 0.139 55.976 55.803 0.056 0.000 0.932 127 Q CB 0.486 29.271 28.738 0.079 0.000 1.058 127 Q HN -0.000 nan 8.270 nan 0.000 0.517 128 S N 0.840 116.598 115.700 0.097 0.000 2.610 128 S HA 0.580 5.051 4.470 0.001 0.000 0.273 128 S C -0.020 174.612 174.600 0.052 0.000 1.274 128 S CA -0.601 57.663 58.200 0.105 0.000 1.023 128 S CB 1.462 64.780 63.200 0.196 0.000 0.962 128 S HN 0.331 nan 8.310 nan 0.000 0.523 129 A N 1.761 124.602 122.820 0.035 0.000 2.386 129 A HA 0.501 4.822 4.320 0.001 0.000 0.248 129 A C 0.393 177.972 177.584 -0.007 0.000 1.082 129 A CA -0.372 51.665 52.037 0.001 0.000 0.789 129 A CB -0.133 18.857 19.000 -0.017 0.000 1.025 129 A HN 0.671 nan 8.150 nan 0.000 0.490 130 T N 4.551 119.088 114.554 -0.027 0.000 2.794 130 T HA 0.464 4.815 4.350 0.001 0.000 0.296 130 T C -2.056 172.602 174.700 -0.070 0.000 0.949 130 T CA -0.470 61.607 62.100 -0.039 0.000 1.101 130 T CB 0.660 69.504 68.868 -0.040 0.000 0.905 130 T HN 0.632 nan 8.240 nan 0.000 0.516 131 P HA 0.322 nan 4.420 nan 0.000 0.276 131 P C -0.755 176.465 177.300 -0.133 0.000 1.252 131 P CA -0.510 62.517 63.100 -0.123 0.000 0.802 131 P CB 0.744 32.397 31.700 -0.078 0.000 1.035 132 V N 1.274 121.064 119.914 -0.207 0.000 2.509 132 V HA 0.148 4.269 4.120 0.001 0.000 0.284 132 V C 1.099 177.196 176.094 0.004 0.000 1.047 132 V CA -0.338 61.890 62.300 -0.121 0.000 0.952 132 V CB 0.652 32.360 31.823 -0.191 0.000 0.988 132 V HN 0.663 nan 8.190 nan 0.000 0.469 136 A N 0.923 123.770 122.820 0.045 0.000 1.940 136 A HA -0.097 4.224 4.320 0.001 0.000 0.219 136 A C 1.954 179.559 177.584 0.036 0.000 1.176 136 A CA 2.103 54.193 52.037 0.087 0.000 0.631 136 A CB -1.171 17.916 19.000 0.145 0.000 0.814 136 A HN 0.984 nan 8.150 nan 0.000 0.446 137 E N -0.241 119.969 120.200 0.018 0.000 2.051 137 E HA -0.289 4.062 4.350 0.001 0.000 0.192 137 E C 2.013 178.588 176.600 -0.043 0.000 0.991 137 E CA 1.695 58.095 56.400 -0.001 0.000 0.799 137 E CB -0.131 29.568 29.700 -0.002 0.000 0.748 137 E HN 0.433 nan 8.360 nan 0.000 0.449 138 K N 0.407 120.760 120.400 -0.077 0.000 2.097 138 K HA -0.104 4.217 4.320 0.001 0.000 0.206 138 K C 1.961 178.460 176.600 -0.168 0.000 1.049 138 K CA 1.394 57.594 56.287 -0.144 0.000 0.933 138 K CB -0.410 31.974 32.500 -0.193 0.000 0.717 138 K HN 0.083 nan 8.250 nan 0.000 0.442 139 V N 1.274 121.063 119.914 -0.208 0.000 2.295 139 V HA -0.265 3.856 4.120 0.001 0.000 0.246 139 V C 2.081 178.066 176.094 -0.181 0.000 1.049 139 V CA 2.155 64.228 62.300 -0.379 0.000 1.024 139 V CB -0.435 30.947 31.823 -0.735 0.000 0.648 139 V HN 0.354 nan 8.190 nan 0.000 0.447 140 K N -0.174 120.174 120.400 -0.086 0.000 2.148 140 K HA -0.165 4.156 4.320 0.001 0.000 0.204 140 K C 2.080 178.693 176.600 0.023 0.000 1.050 140 K CA 1.460 57.759 56.287 0.020 0.000 0.942 140 K CB -0.171 32.365 32.500 0.060 0.000 0.724 140 K HN 0.582 nan 8.250 nan 0.000 0.446 141 E N 0.138 120.333 120.200 -0.008 0.000 2.106 141 E HA -0.105 4.246 4.350 0.001 0.000 0.192 141 E C 1.823 178.438 176.600 0.025 0.000 0.984 141 E CA 1.228 57.625 56.400 -0.005 0.000 0.806 141 E CB -0.008 29.667 29.700 -0.041 0.000 0.750 141 E HN 0.231 nan 8.360 nan 0.000 0.458 142 T N 0.836 115.414 114.554 0.040 0.000 2.821 142 T HA -0.102 4.249 4.350 0.001 0.000 0.267 142 T C 2.110 176.968 174.700 0.264 0.000 1.046 142 T CA 0.744 62.931 62.100 0.144 0.000 1.139 142 T CB -0.118 68.848 68.868 0.164 0.000 0.871 142 T HN -0.025 nan 8.240 nan 0.000 0.454 143 V N 1.705 121.735 119.914 0.193 0.000 2.287 143 V HA -0.176 3.945 4.120 0.001 0.000 0.248 143 V C 2.771 178.926 176.094 0.103 0.000 1.053 143 V CA 1.506 63.854 62.300 0.080 0.000 1.027 143 V CB -0.549 31.281 31.823 0.011 0.000 0.646 143 V HN 0.401 nan 8.190 nan 0.000 0.447 144 Q N -0.226 119.620 119.800 0.077 0.000 2.170 144 Q HA -0.200 4.140 4.340 0.001 0.000 0.203 144 Q C 2.176 178.212 176.000 0.060 0.000 0.976 144 Q CA 1.399 57.236 55.803 0.056 0.000 0.858 144 Q CB -0.299 28.461 28.738 0.036 0.000 0.907 144 Q HN 0.723 nan 8.270 nan 0.000 0.433 145 E N -0.604 119.634 120.200 0.063 0.000 2.150 145 E HA -0.105 4.246 4.350 0.001 0.000 0.193 145 E C 1.663 178.233 176.600 -0.050 0.000 0.985 145 E CA 0.454 56.856 56.400 0.004 0.000 0.814 145 E CB -0.099 29.585 29.700 -0.027 0.000 0.752 145 E HN 0.274 nan 8.360 nan 0.000 0.466 146 F N 1.474 121.402 119.950 -0.038 0.000 2.206 146 F HA -0.110 4.418 4.527 0.001 0.000 0.298 146 F C 2.450 178.203 175.800 -0.077 0.000 1.090 146 F CA 1.129 59.083 58.000 -0.076 0.000 1.323 146 F CB -0.013 38.900 39.000 -0.145 0.000 1.028 146 F HN -0.135 nan 8.300 nan 0.000 0.492 147 K N 0.383 120.857 120.400 0.122 0.000 2.026 147 K HA -0.235 4.085 4.320 0.001 0.000 0.208 147 K C 2.004 178.623 176.600 0.032 0.000 1.048 147 K CA 1.755 58.078 56.287 0.061 0.000 0.929 147 K CB -0.228 32.301 32.500 0.049 0.000 0.713 147 K HN 0.269 nan 8.250 nan 0.000 0.439 148 Q N -0.188 119.627 119.800 0.026 0.000 2.124 148 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 148 Q C 2.075 178.071 176.000 -0.007 0.000 0.977 148 Q CA 1.643 57.456 55.803 0.016 0.000 0.850 148 Q CB -0.146 28.606 28.738 0.023 0.000 0.901 148 Q HN 0.458 nan 8.270 nan 0.000 0.429 149 A N 0.866 123.664 122.820 -0.037 0.000 1.898 149 A HA -0.099 4.222 4.320 0.001 0.000 0.216 149 A C 2.283 179.790 177.584 -0.129 0.000 1.181 149 A CA 1.480 53.466 52.037 -0.086 0.000 0.620 149 A CB -0.823 18.084 19.000 -0.154 0.000 0.819 149 A HN 0.400 nan 8.150 nan 0.000 0.442 150 A N -0.051 122.699 122.820 -0.117 0.000 1.902 150 A HA 0.132 4.452 4.320 0.001 0.000 0.217 150 A C 2.484 179.993 177.584 -0.125 0.000 1.181 150 A CA 2.115 54.039 52.037 -0.188 0.000 0.623 150 A CB -0.982 17.949 19.000 -0.115 0.000 0.818 150 A HN 1.066 nan 8.150 nan 0.000 0.443 151 A N -0.210 122.594 122.820 -0.027 0.000 1.933 151 A HA -0.158 4.163 4.320 0.001 0.000 0.218 151 A C 2.244 179.834 177.584 0.010 0.000 1.175 151 A CA 1.453 53.505 52.037 0.025 0.000 0.628 151 A CB -0.433 18.589 19.000 0.037 0.000 0.814 151 A HN 0.571 nan 8.150 nan 0.000 0.444 152 R N -0.575 119.915 120.500 -0.015 0.000 2.092 152 R HA -0.010 4.331 4.340 0.001 0.000 0.231 152 R C 2.468 178.769 176.300 0.002 0.000 1.119 152 R CA 1.075 57.179 56.100 0.007 0.000 0.970 152 R CB -0.454 29.857 30.300 0.019 0.000 0.864 152 R HN 0.495 nan 8.270 nan 0.000 0.440 153 A N 1.801 124.559 122.820 -0.103 0.000 1.933 153 A HA -0.209 4.111 4.320 0.001 0.000 0.218 153 A C 2.108 179.692 177.584 -0.001 0.000 1.175 153 A CA 1.475 53.438 52.037 -0.122 0.000 0.628 153 A CB -0.348 18.351 19.000 -0.502 0.000 0.814 153 A HN 0.230 nan 8.150 nan 0.000 0.444 154 K N -0.270 120.102 120.400 -0.047 0.000 2.026 154 K HA -0.197 4.124 4.320 0.001 0.000 0.208 154 K C 2.069 178.743 176.600 0.124 0.000 1.048 154 K CA 1.675 58.043 56.287 0.134 0.000 0.929 154 K CB -0.211 32.466 32.500 0.296 0.000 0.713 154 K HN 0.592 nan 8.250 nan 0.000 0.439 155 E N -0.230 120.019 120.200 0.083 0.000 2.153 155 E HA -0.166 4.185 4.350 0.001 0.000 0.194 155 E C 1.567 178.194 176.600 0.045 0.000 0.988 155 E CA 0.934 57.371 56.400 0.061 0.000 0.811 155 E CB -0.076 29.654 29.700 0.049 0.000 0.746 155 E HN 0.454 nan 8.360 nan 0.000 0.466 156 A N -0.052 122.803 122.820 0.059 0.000 2.168 156 A HA 0.095 4.416 4.320 0.001 0.000 0.215 156 A C 1.743 179.255 177.584 -0.120 0.000 1.152 156 A CA 1.205 53.255 52.037 0.022 0.000 0.716 156 A CB -0.386 18.695 19.000 0.134 0.000 0.794 156 A HN 0.482 nan 8.150 nan 0.000 0.465 157 G N -2.498 106.261 108.800 -0.070 0.000 2.134 157 G HA2 -0.205 3.756 3.960 0.001 0.000 0.209 157 G HA3 -0.205 3.756 3.960 0.001 0.000 0.209 157 G C -0.029 174.763 174.900 -0.180 0.000 0.993 157 G CA -0.140 44.893 45.100 -0.112 0.000 0.669 157 G HN 0.289 nan 8.290 nan 0.000 0.519 158 F N 1.182 121.065 119.950 -0.112 0.000 2.459 158 F HA 0.323 4.851 4.527 0.001 0.000 0.346 158 F C 1.570 177.355 175.800 -0.025 0.000 1.128 158 F CA 0.314 58.214 58.000 -0.167 0.000 1.268 158 F CB 0.688 39.474 39.000 -0.357 0.000 1.161 158 F HN 0.000 nan 8.300 nan 0.000 0.583 159 D N 1.032 121.537 120.400 0.176 0.000 2.240 159 D HA 0.050 4.691 4.640 0.001 0.000 0.206 159 D C 0.090 176.566 176.300 0.293 0.000 0.963 159 D CA 1.108 55.237 54.000 0.215 0.000 0.863 159 D CB 0.510 41.363 40.800 0.087 0.000 0.973 159 D HN 0.067 nan 8.370 nan 0.000 0.501 160 V N 1.093 121.051 119.914 0.074 0.000 2.962 160 V HA 0.423 4.544 4.120 0.001 0.000 0.313 160 V C -0.411 175.465 176.094 -0.363 0.000 1.099 160 V CA -0.803 61.441 62.300 -0.095 0.000 0.971 160 V CB 3.123 34.668 31.823 -0.463 0.000 1.028 160 V HN -0.114 nan 8.190 nan 0.000 0.430 161 I N 2.500 122.819 120.570 -0.419 0.000 2.465 161 I HA 0.520 4.691 4.170 0.001 0.000 0.291 161 I C -0.471 175.474 176.117 -0.287 0.000 1.014 161 I CA -0.359 60.619 61.300 -0.536 0.000 1.093 161 I CB 2.102 39.604 38.000 -0.830 0.000 1.267 161 I HN 0.737 nan 8.210 nan 0.000 0.431 162 E N 7.003 127.069 120.200 -0.223 0.000 2.210 162 E HA 0.527 4.878 4.350 0.001 0.000 0.266 162 E C -1.344 175.242 176.600 -0.024 0.000 0.883 162 E CA -0.682 55.697 56.400 -0.035 0.000 0.761 162 E CB 1.821 31.550 29.700 0.049 0.000 1.156 162 E HN 0.494 nan 8.360 nan 0.000 0.412 163 I N 3.850 124.435 120.570 0.024 0.000 2.325 163 I HA 0.090 4.261 4.170 0.001 0.000 0.291 163 I C -0.018 176.153 176.117 0.090 0.000 1.019 163 I CA -0.674 60.647 61.300 0.036 0.000 1.302 163 I CB 0.701 38.660 38.000 -0.070 0.000 1.401 163 I HN 0.521 nan 8.210 nan 0.000 0.485 164 H N 7.089 126.196 119.070 0.062 0.000 3.067 164 H HA 0.353 4.910 4.556 0.001 0.000 0.265 164 H C 0.126 175.499 175.328 0.075 0.000 1.234 164 H CA -0.601 55.490 56.048 0.072 0.000 1.452 164 H CB 0.845 30.682 29.762 0.125 0.000 1.527 164 H HN 0.676 nan 8.280 nan 0.000 0.486 165 A N 3.810 126.780 122.820 0.249 0.000 2.630 165 A HA 0.623 4.944 4.320 0.001 0.000 0.290 165 A C 0.584 178.231 177.584 0.106 0.000 1.267 165 A CA 0.288 52.396 52.037 0.117 0.000 0.950 165 A CB -0.076 18.923 19.000 -0.001 0.000 1.144 165 A HN 0.658 nan 8.150 nan 0.000 0.527 166 A N -1.394 121.553 122.820 0.211 0.000 2.470 166 A HA 0.679 5.000 4.320 0.001 0.000 0.271 166 A C 0.266 177.958 177.584 0.179 0.000 1.269 166 A CA -0.287 51.764 52.037 0.023 0.000 0.828 166 A CB 0.003 18.848 19.000 -0.259 0.000 1.374 166 A HN 0.742 nan 8.150 nan 0.000 0.454 167 H N -1.060 118.152 119.070 0.237 0.000 2.713 167 H HA -0.191 4.366 4.556 0.001 0.000 0.311 167 H C 1.278 176.350 175.328 -0.427 0.000 1.175 167 H CA 1.029 57.079 56.048 0.003 0.000 1.143 167 H CB -1.489 28.313 29.762 0.068 0.000 1.434 167 H HN 2.213 nan 8.280 nan 0.000 0.418 168 G N -1.614 107.209 108.800 0.037 0.000 2.166 168 G HA2 -0.391 3.570 3.960 0.001 0.000 0.260 168 G HA3 -0.391 3.570 3.960 0.001 0.000 0.260 168 G C 0.188 174.882 174.900 -0.343 0.000 0.986 168 G CA 0.807 45.697 45.100 -0.350 0.000 0.683 168 G HN 0.687 nan 8.290 nan 0.000 0.527 169 Y N -1.553 118.772 120.300 0.041 0.000 2.314 169 Y HA 0.469 5.020 4.550 0.001 0.000 0.359 169 Y C 1.924 177.896 175.900 0.120 0.000 1.360 169 Y CA -0.674 57.437 58.100 0.019 0.000 1.697 169 Y CB -0.012 38.383 38.460 -0.108 0.000 1.630 169 Y HN 0.036 nan 8.280 nan 0.000 0.583 170 L N 0.721 122.181 121.223 0.395 0.000 1.976 170 L HA -0.304 4.037 4.340 0.001 0.000 0.223 170 L C 1.914 179.066 176.870 0.470 0.000 1.081 170 L CA 1.914 56.980 54.840 0.376 0.000 0.784 170 L CB -0.905 41.356 42.059 0.336 0.000 0.896 170 L HN 0.668 nan 8.230 nan 0.000 0.438 171 I N -1.581 119.242 120.570 0.422 0.000 2.208 171 I HA -0.388 3.783 4.170 0.001 0.000 0.245 171 I C 2.526 178.861 176.117 0.363 0.000 1.097 171 I CA 1.858 63.375 61.300 0.362 0.000 1.363 171 I CB -0.666 37.358 38.000 0.040 0.000 1.051 171 I HN 0.504 nan 8.210 nan 0.000 0.413 172 H N 1.037 120.216 119.070 0.182 0.000 2.387 172 H HA -0.192 4.365 4.556 0.001 0.000 0.299 172 H C 2.134 177.554 175.328 0.153 0.000 1.099 172 H CA 1.574 57.709 56.048 0.145 0.000 1.315 172 H CB 0.220 30.040 29.762 0.097 0.000 1.380 172 H HN 0.378 nan 8.280 nan 0.000 0.513 173 E N -0.237 120.081 120.200 0.196 0.000 2.110 173 E HA -0.170 4.181 4.350 0.001 0.000 0.193 173 E C 1.757 178.374 176.600 0.028 0.000 0.988 173 E CA 1.123 57.539 56.400 0.026 0.000 0.804 173 E CB -0.040 29.648 29.700 -0.020 0.000 0.745 173 E HN 0.478 nan 8.360 nan 0.000 0.458 174 F N 0.432 120.421 119.950 0.066 0.000 2.206 174 F HA -0.067 4.460 4.527 0.001 0.000 0.298 174 F C 2.007 177.872 175.800 0.109 0.000 1.090 174 F CA 0.781 58.815 58.000 0.057 0.000 1.323 174 F CB -0.121 38.914 39.000 0.058 0.000 1.028 174 F HN -0.035 nan 8.300 nan 0.000 0.492 175 L N -1.239 120.167 121.223 0.305 0.000 2.083 175 L HA -0.143 4.197 4.340 0.001 0.000 0.209 175 L C 1.296 178.337 176.870 0.285 0.000 1.083 175 L CA 0.755 55.717 54.840 0.204 0.000 0.752 175 L CB -0.575 41.534 42.059 0.084 0.000 0.899 175 L HN -0.026 nan 8.230 nan 0.000 0.433 176 S N -0.104 115.760 115.700 0.274 0.000 2.499 176 S HA 0.227 4.698 4.470 0.001 0.000 0.279 176 S C -1.426 173.267 174.600 0.155 0.000 1.219 176 S CA -1.647 56.690 58.200 0.229 0.000 1.062 176 S CB 1.137 64.463 63.200 0.211 0.000 0.978 176 S HN -0.042 nan 8.310 nan 0.000 0.489 177 P HA -0.044 nan 4.420 nan 0.000 0.226 177 P C 1.331 178.743 177.300 0.186 0.000 1.153 177 P CA 0.708 63.904 63.100 0.161 0.000 0.777 177 P CB 0.072 31.851 31.700 0.131 0.000 0.794 178 L N 0.141 121.440 121.223 0.126 0.000 2.141 178 L HA -0.093 4.247 4.340 0.001 0.000 0.209 178 L C 2.369 179.231 176.870 -0.013 0.000 1.094 178 L CA 1.981 56.880 54.840 0.099 0.000 0.763 178 L CB -0.711 41.383 42.059 0.059 0.000 0.908 178 L HN 0.146 nan 8.230 nan 0.000 0.437 179 S N -2.865 112.799 115.700 -0.060 0.000 2.526 179 S HA 0.087 4.557 4.470 0.001 0.000 0.220 179 S C 0.699 175.157 174.600 -0.236 0.000 1.017 179 S CA -0.442 57.649 58.200 -0.181 0.000 0.930 179 S CB 0.018 63.134 63.200 -0.141 0.000 0.856 179 S HN 0.243 nan 8.310 nan 0.000 0.497 180 N N 1.709 120.351 118.700 -0.097 0.000 2.558 180 N HA 0.273 5.013 4.740 0.001 0.000 0.242 180 N C -0.817 174.782 175.510 0.148 0.000 0.979 180 N CA -0.250 52.751 53.050 -0.081 0.000 0.931 180 N CB 0.399 38.858 38.487 -0.046 0.000 1.122 180 N HN 0.423 nan 8.380 nan 0.000 0.508 181 H N 1.748 120.777 119.070 -0.069 0.000 2.486 181 H HA 0.250 4.807 4.556 0.001 0.000 0.284 181 H C 0.025 175.337 175.328 -0.025 0.000 1.103 181 H CA -0.535 55.494 56.048 -0.032 0.000 1.089 181 H CB 0.976 30.720 29.762 -0.030 0.000 1.603 181 H HN 0.231 nan 8.280 nan 0.000 0.557 182 R N 1.098 121.644 120.500 0.077 0.000 2.679 182 R HA -0.009 4.332 4.340 0.001 0.000 0.268 182 R C 0.926 177.267 176.300 0.068 0.000 1.044 182 R CA 0.734 56.868 56.100 0.056 0.000 1.105 182 R CB 0.470 30.803 30.300 0.055 0.000 0.989 182 R HN 0.263 nan 8.270 nan 0.000 0.447 183 T N -2.969 111.620 114.554 0.059 0.000 3.174 183 T HA 0.049 4.400 4.350 0.001 0.000 0.269 183 T C 0.053 174.782 174.700 0.048 0.000 1.017 183 T CA -0.527 61.601 62.100 0.047 0.000 0.899 183 T CB -0.211 68.677 68.868 0.033 0.000 1.077 183 T HN 0.650 nan 8.240 nan 0.000 0.552 184 D N 1.010 121.453 120.400 0.071 0.000 2.627 184 D HA 0.136 4.777 4.640 0.001 0.000 0.259 184 D C 1.314 177.636 176.300 0.037 0.000 1.164 184 D CA -0.691 53.347 54.000 0.063 0.000 1.087 184 D CB 0.526 41.389 40.800 0.104 0.000 1.217 184 D HN 0.305 nan 8.370 nan 0.000 0.630 185 E N -1.078 119.095 120.200 -0.044 0.000 2.396 185 E HA -0.228 4.123 4.350 0.001 0.000 0.200 185 E C 0.614 177.061 176.600 -0.256 0.000 1.023 185 E CA 1.106 57.391 56.400 -0.192 0.000 0.857 185 E CB -0.609 28.886 29.700 -0.342 0.000 0.775 185 E HN 0.509 nan 8.360 nan 0.000 0.525 186 Y N 0.609 120.966 120.300 0.095 0.000 2.524 186 Y HA 0.386 4.937 4.550 0.001 0.000 0.266 186 Y C 0.910 176.918 175.900 0.179 0.000 1.180 186 Y CA -0.115 58.083 58.100 0.163 0.000 1.244 186 Y CB 1.273 39.879 38.460 0.243 0.000 1.125 186 Y HN 0.114 nan 8.280 nan 0.000 0.524 187 G N -1.631 107.292 108.800 0.206 0.000 2.672 187 G HA2 0.544 4.504 3.960 0.001 0.000 0.292 187 G HA3 0.544 4.504 3.960 0.001 0.000 0.292 187 G C 0.049 175.019 174.900 0.115 0.000 1.375 187 G CA -0.179 45.016 45.100 0.159 0.000 0.890 187 G HN 0.318 nan 8.290 nan 0.000 0.476 188 G N 0.079 108.947 108.800 0.114 0.000 3.110 188 G HA2 0.127 4.087 3.960 0.001 0.000 0.238 188 G HA3 0.127 4.087 3.960 0.001 0.000 0.238 188 G C 0.967 175.933 174.900 0.111 0.000 1.647 188 G CA 0.691 45.845 45.100 0.090 0.000 1.146 188 G HN 2.267 nan 8.290 nan 0.000 0.545 189 S N 2.844 118.608 115.700 0.107 0.000 2.580 189 S HA 0.490 4.961 4.470 0.001 0.000 0.266 189 S C -0.550 174.174 174.600 0.208 0.000 1.354 189 S CA 0.250 58.529 58.200 0.130 0.000 1.008 189 S CB 1.780 65.044 63.200 0.108 0.000 0.898 189 S HN 0.654 nan 8.310 nan 0.000 0.555 190 P HA -0.075 nan 4.420 nan 0.000 0.218 190 P C 0.861 178.489 177.300 0.547 0.000 1.149 190 P CA 1.177 64.540 63.100 0.438 0.000 0.817 190 P CB 0.003 31.912 31.700 0.349 0.000 0.785 191 E N 0.014 120.420 120.200 0.344 0.000 2.077 191 E HA -0.148 4.203 4.350 0.001 0.000 0.193 191 E C 1.999 178.664 176.600 0.109 0.000 0.989 191 E CA 1.207 57.647 56.400 0.068 0.000 0.800 191 E CB -0.733 28.935 29.700 -0.053 0.000 0.746 191 E HN 0.208 nan 8.360 nan 0.000 0.452 192 N N 0.071 118.849 118.700 0.129 0.000 2.216 192 N HA -0.039 4.702 4.740 0.001 0.000 0.183 192 N C 1.450 177.086 175.510 0.211 0.000 1.017 192 N CA 0.782 53.896 53.050 0.107 0.000 0.861 192 N CB 0.007 38.543 38.487 0.081 0.000 0.986 192 N HN 0.041 nan 8.380 nan 0.000 0.428 193 R N -1.006 119.658 120.500 0.274 0.000 2.148 193 R HA -0.075 4.266 4.340 0.001 0.000 0.227 193 R C 1.367 177.847 176.300 0.299 0.000 1.103 193 R CA 0.745 57.035 56.100 0.316 0.000 0.983 193 R CB -0.176 30.315 30.300 0.318 0.000 0.874 193 R HN 0.351 nan 8.270 nan 0.000 0.451 194 Y N 0.934 121.318 120.300 0.139 0.000 2.517 194 Y HA 0.041 4.592 4.550 0.001 0.000 0.281 194 Y C 2.244 178.152 175.900 0.014 0.000 1.125 194 Y CA 0.392 58.493 58.100 0.002 0.000 1.283 194 Y CB 0.014 38.562 38.460 0.146 0.000 1.042 194 Y HN -0.170 nan 8.280 nan 0.000 0.547 195 R N -0.474 120.083 120.500 0.094 0.000 2.119 195 R HA -0.261 4.079 4.340 0.001 0.000 0.246 195 R C 2.030 178.359 176.300 0.047 0.000 1.146 195 R CA 2.109 58.220 56.100 0.019 0.000 0.962 195 R CB -0.802 29.490 30.300 -0.014 0.000 0.863 195 R HN 0.435 nan 8.270 nan 0.000 0.442 196 F N 1.142 121.062 119.950 -0.051 0.000 2.095 196 F HA -0.230 4.298 4.527 0.001 0.000 0.298 196 F C 1.923 177.467 175.800 -0.425 0.000 1.104 196 F CA 1.537 59.354 58.000 -0.304 0.000 1.232 196 F CB -0.711 37.833 39.000 -0.759 0.000 0.987 196 F HN 0.104 nan 8.300 nan 0.000 0.475 197 L N 0.791 121.684 121.223 -0.550 0.000 2.093 197 L HA -0.100 4.241 4.340 0.001 0.000 0.208 197 L C 2.590 179.038 176.870 -0.702 0.000 1.085 197 L CA 1.840 56.236 54.840 -0.740 0.000 0.755 197 L CB -0.974 40.658 42.059 -0.712 0.000 0.904 197 L HN 0.209 nan 8.230 nan 0.000 0.435 198 R N -0.312 119.725 120.500 -0.772 0.000 2.083 198 R HA -0.190 4.150 4.340 0.001 0.000 0.237 198 R C 2.118 178.260 176.300 -0.264 0.000 1.137 198 R CA 2.010 57.828 56.100 -0.471 0.000 0.951 198 R CB -0.261 29.873 30.300 -0.277 0.000 0.851 198 R HN 0.527 nan 8.270 nan 0.000 0.434 199 E N 0.145 120.205 120.200 -0.234 0.000 2.106 199 E HA -0.163 4.188 4.350 0.001 0.000 0.192 199 E C 2.064 178.537 176.600 -0.212 0.000 0.984 199 E CA 1.305 57.613 56.400 -0.152 0.000 0.806 199 E CB -0.054 29.617 29.700 -0.048 0.000 0.750 199 E HN 0.439 nan 8.360 nan 0.000 0.458 200 I N 0.902 121.241 120.570 -0.385 0.000 2.202 200 I HA -0.271 3.900 4.170 0.001 0.000 0.242 200 I C 2.333 178.298 176.117 -0.253 0.000 1.091 200 I CA 1.041 62.088 61.300 -0.422 0.000 1.368 200 I CB -0.187 37.329 38.000 -0.806 0.000 1.058 200 I HN 0.105 nan 8.210 nan 0.000 0.410 201 I N 0.630 121.055 120.570 -0.241 0.000 2.163 201 I HA -0.322 3.849 4.170 0.001 0.000 0.243 201 I C 2.101 178.187 176.117 -0.050 0.000 1.085 201 I CA 1.438 62.669 61.300 -0.115 0.000 1.347 201 I CB -0.491 37.458 38.000 -0.085 0.000 1.044 201 I HN 0.243 nan 8.210 nan 0.000 0.408 202 D N 0.497 120.859 120.400 -0.063 0.000 2.117 202 D HA -0.159 4.482 4.640 0.001 0.000 0.197 202 D C 2.188 178.480 176.300 -0.013 0.000 0.987 202 D CA 1.059 55.043 54.000 -0.027 0.000 0.829 202 D CB -0.189 40.592 40.800 -0.033 0.000 0.961 202 D HN 0.289 nan 8.370 nan 0.000 0.460 203 E N 0.415 120.597 120.200 -0.029 0.000 2.072 203 E HA -0.073 4.278 4.350 0.001 0.000 0.191 203 E C 2.450 179.065 176.600 0.024 0.000 0.985 203 E CA 0.227 56.624 56.400 -0.004 0.000 0.801 203 E CB -0.295 29.397 29.700 -0.013 0.000 0.750 203 E HN 0.124 nan 8.360 nan 0.000 0.452 204 V N 1.438 121.365 119.914 0.023 0.000 2.392 204 V HA -0.261 3.860 4.120 0.001 0.000 0.249 204 V C 2.286 178.459 176.094 0.132 0.000 1.059 204 V CA 1.745 64.089 62.300 0.072 0.000 1.051 204 V CB -0.371 31.485 31.823 0.054 0.000 0.658 204 V HN 0.187 nan 8.190 nan 0.000 0.455 205 K N -0.567 119.889 120.400 0.093 0.000 2.211 205 K HA -0.178 4.143 4.320 0.001 0.000 0.204 205 K C 2.243 178.882 176.600 0.064 0.000 1.047 205 K CA 1.036 57.374 56.287 0.084 0.000 0.935 205 K CB -0.131 32.396 32.500 0.045 0.000 0.728 205 K HN 0.393 nan 8.250 nan 0.000 0.452 206 Q N -0.359 119.474 119.800 0.055 0.000 2.291 206 Q HA -0.077 4.264 4.340 0.001 0.000 0.205 206 Q C 1.812 177.848 176.000 0.060 0.000 0.970 206 Q CA 1.253 57.081 55.803 0.043 0.000 0.876 206 Q CB 0.446 29.203 28.738 0.032 0.000 0.935 206 Q HN 0.372 nan 8.270 nan 0.000 0.455 207 V N -5.629 114.345 119.914 0.101 0.000 3.502 207 V HA 0.316 4.437 4.120 0.001 0.000 0.288 207 V C 0.116 176.349 176.094 0.232 0.000 1.461 207 V CA -0.469 61.907 62.300 0.127 0.000 1.029 207 V CB 0.474 32.364 31.823 0.110 0.000 0.843 207 V HN 0.279 nan 8.190 nan 0.000 0.438 208 W N 1.605 122.900 121.300 -0.008 0.000 2.756 208 W HA 0.482 5.143 4.660 0.001 0.000 0.333 208 W C -1.193 175.321 176.519 -0.007 0.000 1.025 208 W CA -0.402 56.937 57.345 -0.010 0.000 1.246 208 W CB 2.353 31.802 29.460 -0.019 0.000 1.358 208 W HN 0.126 nan 8.180 nan 0.000 0.444 209 D N 3.040 123.084 120.400 -0.593 0.000 2.398 209 D HA 0.099 4.739 4.640 0.001 0.000 0.210 209 D C 1.304 177.127 176.300 -0.794 0.000 1.094 209 D CA 0.171 53.852 54.000 -0.530 0.000 0.839 209 D CB 1.022 41.635 40.800 -0.312 0.000 0.963 209 D HN 0.430 nan 8.370 nan 0.000 0.506 210 G N 1.624 109.413 108.800 -1.686 0.000 2.553 210 G HA2 0.286 4.247 3.960 0.001 0.000 0.278 210 G HA3 0.286 4.247 3.960 0.001 0.000 0.278 210 G C -2.526 172.114 174.900 -0.434 0.000 1.349 210 G CA -0.882 43.498 45.100 -1.200 0.000 1.037 210 G HN -0.126 nan 8.290 nan 0.000 0.508 211 P HA 0.165 nan 4.420 nan 0.000 0.262 211 P C -0.693 176.834 177.300 0.379 0.000 1.182 211 P CA 0.133 63.351 63.100 0.197 0.000 0.761 211 P CB 0.704 32.484 31.700 0.134 0.000 0.795 212 L N 5.656 127.101 121.223 0.370 0.000 2.372 212 L HA 0.555 4.895 4.340 0.001 0.000 0.274 212 L C -1.456 175.715 176.870 0.501 0.000 0.988 212 L CA -0.382 54.679 54.840 0.368 0.000 0.833 212 L CB 0.288 42.541 42.059 0.324 0.000 1.236 212 L HN 0.079 nan 8.230 nan 0.000 0.410 213 F N 4.162 124.174 119.950 0.104 0.000 2.483 213 F HA 0.743 5.271 4.527 0.001 0.000 0.329 213 F C 0.021 175.837 175.800 0.026 0.000 1.064 213 F CA -1.319 56.725 58.000 0.073 0.000 0.986 213 F CB 2.102 41.160 39.000 0.096 0.000 1.218 213 F HN 0.082 nan 8.300 nan 0.000 0.484 214 V N 2.315 122.342 119.914 0.190 0.000 2.569 214 V HA 0.416 4.537 4.120 0.001 0.000 0.301 214 V C -0.385 175.713 176.094 0.008 0.000 1.044 214 V CA -1.010 61.336 62.300 0.076 0.000 0.874 214 V CB 2.049 33.903 31.823 0.052 0.000 1.002 214 V HN 0.690 nan 8.190 nan 0.000 0.424 215 R N 4.117 124.601 120.500 -0.027 0.000 2.265 215 R HA 0.781 5.121 4.340 0.001 0.000 0.319 215 R C -0.738 175.496 176.300 -0.110 0.000 1.006 215 R CA -0.288 55.737 56.100 -0.125 0.000 0.880 215 R CB 1.608 31.779 30.300 -0.214 0.000 1.077 215 R HN 0.672 nan 8.270 nan 0.000 0.454 216 V N 0.349 120.162 119.914 -0.168 0.000 3.046 216 V HA 0.579 4.700 4.120 0.001 0.000 0.316 216 V C -0.524 175.360 176.094 -0.351 0.000 1.104 216 V CA -0.884 61.291 62.300 -0.208 0.000 1.006 216 V CB 2.188 33.931 31.823 -0.134 0.000 1.058 216 V HN 0.693 nan 8.190 nan 0.000 0.440 217 S N 1.593 117.002 115.700 -0.485 0.000 2.434 217 S HA 0.593 5.063 4.470 0.001 0.000 0.318 217 S C 1.147 175.229 174.600 -0.864 0.000 1.062 217 S CA 0.127 58.051 58.200 -0.460 0.000 1.116 217 S CB 0.799 63.806 63.200 -0.321 0.000 0.977 217 S HN 1.355 nan 8.310 nan 0.000 0.480 218 A N 2.894 125.132 122.820 -0.970 0.000 2.234 218 A HA 0.148 4.469 4.320 0.001 0.000 0.216 218 A C 1.109 178.006 177.584 -1.144 0.000 1.167 218 A CA 0.732 51.969 52.037 -1.334 0.000 0.698 218 A CB -0.000 18.209 19.000 -1.318 0.000 0.779 218 A HN 0.593 nan 8.150 nan 0.000 0.475 219 S N -2.224 112.940 115.700 -0.893 0.000 2.547 219 S HA 0.431 4.902 4.470 0.001 0.000 0.270 219 S C -1.039 173.349 174.600 -0.354 0.000 1.150 219 S CA -0.598 57.224 58.200 -0.630 0.000 0.850 219 S CB 1.158 63.773 63.200 -0.974 0.000 1.118 219 S HN 0.153 nan 8.310 nan 0.000 0.461 220 D N 1.284 121.618 120.400 -0.111 0.000 2.379 220 D HA 0.178 4.819 4.640 0.001 0.000 0.208 220 D C -0.218 176.211 176.300 0.215 0.000 1.065 220 D CA 0.328 54.405 54.000 0.128 0.000 0.848 220 D CB -0.171 40.732 40.800 0.172 0.000 0.949 220 D HN 0.662 nan 8.370 nan 0.000 0.509 221 Y N 0.238 120.606 120.300 0.114 0.000 3.617 221 Y HA -0.283 4.267 4.550 0.001 0.000 0.215 221 Y C -0.042 175.916 175.900 0.098 0.000 1.178 221 Y CA 0.566 58.737 58.100 0.119 0.000 1.517 221 Y CB -2.316 36.226 38.460 0.136 0.000 1.457 221 Y HN -0.151 nan 8.280 nan 0.000 0.615 222 T N -0.944 113.720 114.554 0.184 0.000 2.912 222 T HA 0.288 4.639 4.350 0.001 0.000 0.299 222 T C -0.733 174.025 174.700 0.097 0.000 1.052 222 T CA -1.027 61.154 62.100 0.136 0.000 0.996 222 T CB 1.872 70.812 68.868 0.120 0.000 1.070 222 T HN 0.122 nan 8.240 nan 0.000 0.465 223 D N 1.864 122.312 120.400 0.081 0.000 2.487 223 D HA 0.093 4.733 4.640 0.001 0.000 0.243 223 D C 0.544 176.879 176.300 0.058 0.000 1.154 223 D CA 0.820 54.858 54.000 0.062 0.000 0.876 223 D CB 0.298 41.129 40.800 0.052 0.000 1.161 223 D HN 0.614 nan 8.370 nan 0.000 0.478 224 K N 0.778 121.208 120.400 0.050 0.000 3.512 224 K HA -0.124 4.197 4.320 0.001 0.000 0.309 224 K C 0.636 177.275 176.600 0.064 0.000 1.350 224 K CA 0.749 57.065 56.287 0.049 0.000 0.960 224 K CB -1.715 30.813 32.500 0.047 0.000 1.290 224 K HN 0.551 nan 8.250 nan 0.000 0.454 225 G N 0.522 109.365 108.800 0.072 0.000 2.568 225 G HA2 0.623 4.584 3.960 0.001 0.000 0.293 225 G HA3 0.623 4.584 3.960 0.001 0.000 0.293 225 G C -0.109 174.841 174.900 0.084 0.000 1.347 225 G CA -0.902 44.253 45.100 0.092 0.000 1.039 225 G HN 0.041 nan 8.290 nan 0.000 0.523 226 L N 0.550 121.845 121.223 0.121 0.000 2.395 226 L HA 0.393 4.734 4.340 0.001 0.000 0.269 226 L C -0.093 176.808 176.870 0.053 0.000 1.133 226 L CA -0.589 54.311 54.840 0.101 0.000 0.812 226 L CB 1.180 43.367 42.059 0.214 0.000 1.125 226 L HN 0.750 nan 8.230 nan 0.000 0.452 227 D N 0.616 121.021 120.400 0.009 0.000 2.714 227 D HA 0.210 4.851 4.640 0.001 0.000 0.278 227 D C 0.575 176.862 176.300 -0.022 0.000 1.102 227 D CA -0.789 53.189 54.000 -0.037 0.000 1.108 227 D CB 0.894 41.680 40.800 -0.024 0.000 1.444 227 D HN 0.268 nan 8.370 nan 0.000 0.568 228 I N 0.567 121.109 120.570 -0.046 0.000 2.248 228 I HA -0.143 4.028 4.170 0.001 0.000 0.248 228 I C 2.024 178.119 176.117 -0.038 0.000 1.107 228 I CA 2.007 63.297 61.300 -0.016 0.000 1.373 228 I CB -0.828 37.247 38.000 0.126 0.000 1.055 228 I HN 0.568 nan 8.210 nan 0.000 0.418 229 A N -0.212 122.567 122.820 -0.069 0.000 1.908 229 A HA -0.237 4.084 4.320 0.001 0.000 0.218 229 A C 2.078 179.507 177.584 -0.258 0.000 1.181 229 A CA 2.094 54.052 52.037 -0.132 0.000 0.627 229 A CB -0.892 18.042 19.000 -0.111 0.000 0.818 229 A HN 0.529 nan 8.150 nan 0.000 0.445 230 D N -1.058 119.161 120.400 -0.303 0.000 2.117 230 D HA -0.141 4.500 4.640 0.001 0.000 0.197 230 D C 1.624 177.383 176.300 -0.900 0.000 0.987 230 D CA 1.282 54.917 54.000 -0.609 0.000 0.829 230 D CB -0.430 40.065 40.800 -0.508 0.000 0.961 230 D HN 0.591 nan 8.370 nan 0.000 0.460 231 H N 0.334 119.175 119.070 -0.382 0.000 2.462 231 H HA 0.053 4.610 4.556 0.001 0.000 0.292 231 H C 2.381 177.592 175.328 -0.194 0.000 1.049 231 H CA 0.322 56.257 56.048 -0.189 0.000 1.334 231 H CB 0.315 30.016 29.762 -0.100 0.000 1.404 231 H HN 0.207 nan 8.280 nan 0.000 0.544 232 I N 0.110 120.584 120.570 -0.160 0.000 2.315 232 I HA -0.142 4.029 4.170 0.001 0.000 0.248 232 I C 2.738 178.678 176.117 -0.294 0.000 1.117 232 I CA 0.990 62.194 61.300 -0.159 0.000 1.404 232 I CB -0.264 37.653 38.000 -0.140 0.000 1.071 232 I HN 0.200 nan 8.210 nan 0.000 0.419 233 G N 0.802 109.304 108.800 -0.497 0.000 2.404 233 G HA2 -0.227 3.734 3.960 0.001 0.000 0.215 233 G HA3 -0.227 3.734 3.960 0.001 0.000 0.215 233 G C 1.402 175.791 174.900 -0.851 0.000 1.174 233 G CA 0.448 45.089 45.100 -0.765 0.000 0.780 233 G HN 0.187 nan 8.290 nan 0.000 0.537 234 F N 1.904 121.532 119.950 -0.536 0.000 2.171 234 F HA 0.095 4.623 4.527 0.001 0.000 0.300 234 F C 3.003 178.704 175.800 -0.164 0.000 1.090 234 F CA 0.230 58.016 58.000 -0.357 0.000 1.293 234 F CB -0.938 38.016 39.000 -0.077 0.000 1.013 234 F HN 0.255 nan 8.300 nan 0.000 0.486 235 A N 0.104 122.955 122.820 0.052 0.000 1.902 235 A HA -0.219 4.102 4.320 0.001 0.000 0.217 235 A C 2.281 179.873 177.584 0.013 0.000 1.181 235 A CA 1.721 53.791 52.037 0.056 0.000 0.623 235 A CB -0.666 18.345 19.000 0.017 0.000 0.818 235 A HN 0.340 nan 8.150 nan 0.000 0.443 236 K N -1.523 118.813 120.400 -0.106 0.000 2.097 236 K HA -0.116 4.205 4.320 0.001 0.000 0.206 236 K C 0.534 177.168 176.600 0.056 0.000 1.049 236 K CA 0.729 56.967 56.287 -0.083 0.000 0.933 236 K CB -0.153 32.223 32.500 -0.206 0.000 0.717 236 K HN 0.580 nan 8.250 nan 0.000 0.442 240 E N 1.015 121.290 120.200 0.125 0.000 2.118 240 E HA -0.164 4.187 4.350 0.001 0.000 0.195 240 E C 1.273 177.932 176.600 0.098 0.000 0.992 240 E CA 1.418 57.885 56.400 0.111 0.000 0.804 240 E CB 0.028 29.812 29.700 0.140 0.000 0.741 240 E HN 0.378 nan 8.360 nan 0.000 0.458 241 Q N -0.779 119.095 119.800 0.124 0.000 2.472 241 Q HA 0.015 4.356 4.340 0.001 0.000 0.208 241 Q C 0.863 176.911 176.000 0.081 0.000 0.958 241 Q CA 0.537 56.401 55.803 0.101 0.000 0.932 241 Q CB 0.677 29.492 28.738 0.128 0.000 1.007 241 Q HN 0.433 nan 8.270 nan 0.000 0.508 242 G N 0.415 109.266 108.800 0.084 0.000 2.134 242 G HA2 -0.217 3.744 3.960 0.001 0.000 0.209 242 G HA3 -0.217 3.744 3.960 0.001 0.000 0.209 242 G C 0.076 175.031 174.900 0.092 0.000 0.993 242 G CA -0.149 44.995 45.100 0.072 0.000 0.669 242 G HN 0.189 nan 8.290 nan 0.000 0.519 243 V N 1.414 121.393 119.914 0.108 0.000 2.585 243 V HA 0.170 4.291 4.120 0.001 0.000 0.296 243 V C 1.351 177.518 176.094 0.121 0.000 1.035 243 V CA 0.687 63.065 62.300 0.129 0.000 1.084 243 V CB 1.243 33.142 31.823 0.127 0.000 0.953 243 V HN 0.351 nan 8.190 nan 0.000 0.483 244 D N 3.240 123.739 120.400 0.166 0.000 2.213 244 D HA 0.131 4.771 4.640 0.001 0.000 0.205 244 D C 0.286 176.617 176.300 0.051 0.000 0.961 244 D CA 0.929 55.016 54.000 0.145 0.000 0.853 244 D CB 0.870 41.817 40.800 0.245 0.000 0.967 244 D HN 0.376 nan 8.370 nan 0.000 0.496 245 L N 0.157 121.372 121.223 -0.013 0.000 2.545 245 L HA 0.374 4.714 4.340 0.001 0.000 0.258 245 L C -1.893 174.856 176.870 -0.201 0.000 0.942 245 L CA -0.572 54.127 54.840 -0.234 0.000 0.855 245 L CB 2.582 44.239 42.059 -0.670 0.000 1.374 245 L HN -0.285 nan 8.230 nan 0.000 0.411 246 I N 3.247 123.716 120.570 -0.167 0.000 2.355 246 I HA 0.269 4.440 4.170 0.001 0.000 0.288 246 I C -0.859 175.126 176.117 -0.219 0.000 0.999 246 I CA -0.442 60.782 61.300 -0.127 0.000 1.163 246 I CB 1.543 39.511 38.000 -0.054 0.000 1.316 246 I HN 0.535 nan 8.210 nan 0.000 0.454 247 D N 6.707 126.947 120.400 -0.267 0.000 2.352 247 D HA 0.139 4.779 4.640 0.001 0.000 0.245 247 D C -0.652 175.441 176.300 -0.345 0.000 1.224 247 D CA -0.248 53.474 54.000 -0.464 0.000 0.879 247 D CB 0.620 41.137 40.800 -0.472 0.000 1.057 247 D HN 0.405 nan 8.370 nan 0.000 0.491 248 C N 4.089 123.207 119.300 -0.304 0.000 2.192 248 C HA 0.431 4.892 4.460 0.001 0.000 0.337 248 C C 1.053 175.950 174.990 -0.156 0.000 1.103 248 C CA -0.632 58.268 59.018 -0.197 0.000 1.581 248 C CB -1.212 26.474 27.740 -0.090 0.000 2.070 248 C HN 0.552 nan 8.230 nan 0.000 0.485 249 S N 2.015 117.616 115.700 -0.165 0.000 2.618 249 S HA 0.880 5.351 4.470 0.001 0.000 0.284 249 S C 0.041 174.602 174.600 -0.065 0.000 1.102 249 S CA 0.047 58.223 58.200 -0.041 0.000 0.984 249 S CB 1.293 64.552 63.200 0.097 0.000 1.280 249 S HN 1.038 nan 8.310 nan 0.000 0.525 250 S N -1.244 114.513 115.700 0.096 0.000 2.595 250 S HA 0.641 5.112 4.470 0.001 0.000 0.270 250 S C 0.089 174.883 174.600 0.324 0.000 1.145 250 S CA -0.055 58.188 58.200 0.072 0.000 0.825 250 S CB 0.298 63.588 63.200 0.150 0.000 1.107 250 S HN 2.242 nan 8.310 nan 0.000 0.461 251 G N 0.984 110.001 108.800 0.362 0.000 2.692 251 G HA2 0.295 4.255 3.960 0.001 0.000 0.248 251 G HA3 0.295 4.255 3.960 0.001 0.000 0.248 251 G C 0.716 175.823 174.900 0.345 0.000 1.340 251 G CA 1.462 46.826 45.100 0.441 0.000 0.896 251 G HN 2.631 nan 8.290 nan 0.000 0.570 252 A N -3.371 119.597 122.820 0.246 0.000 3.384 252 A HA -0.075 4.246 4.320 0.001 0.000 0.260 252 A C 1.866 179.502 177.584 0.087 0.000 1.168 252 A CA 1.900 54.017 52.037 0.133 0.000 1.253 252 A CB -1.741 17.276 19.000 0.029 0.000 1.122 252 A HN 2.443 nan 8.150 nan 0.000 0.934 253 L N -0.278 121.002 121.223 0.095 0.000 2.072 253 L HA 0.323 4.664 4.340 0.001 0.000 0.205 253 L C 0.973 177.923 176.870 0.133 0.000 1.079 253 L CA 2.675 57.456 54.840 -0.099 0.000 0.752 253 L CB 0.206 42.102 42.059 -0.272 0.000 0.906 253 L HN 1.294 nan 8.230 nan 0.000 0.436 254 V N -4.939 115.043 119.914 0.114 0.000 3.188 254 V HA 0.407 4.528 4.120 0.001 0.000 0.305 254 V C -0.620 175.417 176.094 -0.095 0.000 1.232 254 V CA -1.203 61.040 62.300 -0.096 0.000 1.043 254 V CB 0.964 32.725 31.823 -0.104 0.000 1.068 254 V HN 0.208 nan 8.190 nan 0.000 0.439 255 H N 1.081 120.072 119.070 -0.132 0.000 2.928 255 H HA 0.698 5.255 4.556 0.001 0.000 0.338 255 H C 0.452 175.783 175.328 0.006 0.000 1.047 255 H CA 1.369 57.396 56.048 -0.035 0.000 1.435 255 H CB 1.034 30.734 29.762 -0.104 0.000 1.428 255 H HN 1.239 nan 8.280 nan 0.000 0.590 256 A N 2.372 125.286 122.820 0.157 0.000 2.609 256 A HA 0.283 4.604 4.320 0.001 0.000 0.291 256 A C -1.300 176.311 177.584 0.045 0.000 1.096 256 A CA -1.037 51.064 52.037 0.108 0.000 0.684 256 A CB 1.381 20.477 19.000 0.160 0.000 1.282 256 A HN 0.701 nan 8.150 nan 0.000 0.412 257 D N 1.673 122.089 120.400 0.026 0.000 2.365 257 D HA 0.407 5.048 4.640 0.001 0.000 0.237 257 D C -0.612 175.627 176.300 -0.102 0.000 1.190 257 D CA 0.697 54.686 54.000 -0.018 0.000 0.867 257 D CB 0.629 41.435 40.800 0.010 0.000 1.050 257 D HN 0.393 nan 8.370 nan 0.000 0.491 258 I N 1.864 122.323 120.570 -0.184 0.000 2.362 258 I HA 0.136 4.307 4.170 0.001 0.000 0.289 258 I C 0.749 176.747 176.117 -0.197 0.000 0.994 258 I CA -0.693 60.394 61.300 -0.355 0.000 1.158 258 I CB 1.575 39.287 38.000 -0.480 0.000 1.315 258 I HN 0.118 nan 8.210 nan 0.000 0.451 259 N N 6.337 124.976 118.700 -0.102 0.000 2.415 259 N HA 0.203 4.943 4.740 0.001 0.000 0.250 259 N C -1.006 174.457 175.510 -0.079 0.000 1.127 259 N CA -0.304 52.754 53.050 0.014 0.000 0.945 259 N CB 0.770 39.358 38.487 0.168 0.000 1.196 259 N HN 0.307 nan 8.380 nan 0.000 0.499 260 V N 5.254 125.008 119.914 -0.266 0.000 2.509 260 V HA 0.533 4.654 4.120 0.001 0.000 0.284 260 V C -0.275 175.634 176.094 -0.309 0.000 1.047 260 V CA -0.163 61.702 62.300 -0.726 0.000 0.952 260 V CB 0.322 31.733 31.823 -0.686 0.000 0.988 260 V HN 0.610 nan 8.190 nan 0.000 0.469 261 F N 3.509 123.237 119.950 -0.369 0.000 2.807 261 F HA 0.675 5.202 4.527 0.001 0.000 0.316 261 F C -3.243 172.600 175.800 0.070 0.000 1.162 261 F CA -3.042 54.905 58.000 -0.088 0.000 0.910 261 F CB 0.878 39.862 39.000 -0.026 0.000 1.314 261 F HN 0.222 nan 8.300 nan 0.000 0.454 262 P HA 0.261 nan 4.420 nan 0.000 0.260 262 P C 0.560 178.031 177.300 0.286 0.000 1.185 262 P CA 1.879 65.129 63.100 0.250 0.000 0.763 262 P CB 0.404 32.230 31.700 0.211 0.000 0.776 263 G N 3.329 112.218 108.800 0.149 0.000 2.198 263 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 263 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 263 G C 0.622 175.477 174.900 -0.076 0.000 1.025 263 G CA 0.479 45.619 45.100 0.067 0.000 0.769 263 G HN 0.697 nan 8.290 nan 0.000 0.507 264 Y N -1.862 118.065 120.300 -0.623 0.000 2.574 264 Y HA 0.225 4.775 4.550 0.001 0.000 0.294 264 Y C 2.090 177.704 175.900 -0.477 0.000 1.142 264 Y CA 1.411 58.852 58.100 -1.098 0.000 1.314 264 Y CB 0.146 37.652 38.460 -1.589 0.000 0.991 264 Y HN 0.410 nan 8.280 nan 0.000 0.555 265 Q N -0.056 119.310 119.800 -0.723 0.000 2.247 265 Q HA 0.134 4.475 4.340 0.001 0.000 0.211 265 Q C 1.758 177.552 176.000 -0.344 0.000 0.861 265 Q CA 0.016 55.495 55.803 -0.539 0.000 0.949 265 Q CB 0.794 29.277 28.738 -0.425 0.000 1.115 265 Q HN 0.429 nan 8.270 nan 0.000 0.507 266 V N 0.836 120.590 119.914 -0.266 0.000 2.490 266 V HA -0.277 3.844 4.120 0.001 0.000 0.250 266 V C 2.368 178.368 176.094 -0.156 0.000 1.061 266 V CA 2.237 64.452 62.300 -0.142 0.000 1.064 266 V CB -0.584 31.204 31.823 -0.059 0.000 0.670 266 V HN 0.491 nan 8.190 nan 0.000 0.461 267 S N 0.045 115.581 115.700 -0.273 0.000 2.400 267 S HA -0.210 4.261 4.470 0.001 0.000 0.232 267 S C 1.921 176.428 174.600 -0.156 0.000 1.025 267 S CA 1.570 59.631 58.200 -0.232 0.000 0.993 267 S CB -0.884 62.142 63.200 -0.289 0.000 0.808 267 S HN 0.583 nan 8.310 nan 0.000 0.478 268 F N 2.287 122.200 119.950 -0.061 0.000 2.113 268 F HA 0.047 4.575 4.527 0.001 0.000 0.297 268 F C 3.054 178.804 175.800 -0.084 0.000 1.103 268 F CA 0.554 58.502 58.000 -0.087 0.000 1.248 268 F CB -0.627 38.292 39.000 -0.135 0.000 0.999 268 F HN 0.329 nan 8.300 nan 0.000 0.475 269 A N -0.168 122.703 122.820 0.084 0.000 1.933 269 A HA -0.226 4.095 4.320 0.001 0.000 0.218 269 A C 2.078 179.664 177.584 0.004 0.000 1.175 269 A CA 1.842 53.886 52.037 0.012 0.000 0.628 269 A CB -0.789 18.197 19.000 -0.024 0.000 0.814 269 A HN 0.444 nan 8.150 nan 0.000 0.444 270 E N -0.118 120.082 120.200 -0.001 0.000 2.047 270 E HA -0.191 4.160 4.350 0.001 0.000 0.191 270 E C 1.985 178.587 176.600 0.004 0.000 0.987 270 E CA 1.353 57.751 56.400 -0.003 0.000 0.799 270 E CB -0.070 29.623 29.700 -0.011 0.000 0.752 270 E HN 0.623 nan 8.360 nan 0.000 0.449 271 K N 0.191 120.602 120.400 0.017 0.000 2.057 271 K HA -0.098 4.223 4.320 0.001 0.000 0.206 271 K C 2.205 178.811 176.600 0.010 0.000 1.050 271 K CA 1.194 57.493 56.287 0.019 0.000 0.935 271 K CB -0.090 32.436 32.500 0.044 0.000 0.715 271 K HN 0.201 nan 8.250 nan 0.000 0.439 272 I N 0.715 121.296 120.570 0.019 0.000 2.315 272 I HA -0.262 3.909 4.170 0.001 0.000 0.248 272 I C 2.703 178.815 176.117 -0.009 0.000 1.117 272 I CA 1.009 62.310 61.300 0.001 0.000 1.404 272 I CB -0.172 37.831 38.000 0.006 0.000 1.071 272 I HN 0.160 nan 8.210 nan 0.000 0.419 273 R N 0.880 121.375 120.500 -0.008 0.000 2.073 273 R HA -0.248 4.093 4.340 0.001 0.000 0.234 273 R C 2.253 178.547 176.300 -0.010 0.000 1.134 273 R CA 1.985 58.078 56.100 -0.011 0.000 0.952 273 R CB -0.078 30.215 30.300 -0.011 0.000 0.850 273 R HN 0.221 nan 8.270 nan 0.000 0.433 274 E N 0.359 120.554 120.200 -0.008 0.000 2.028 274 E HA -0.177 4.174 4.350 0.001 0.000 0.190 274 E C 1.913 178.504 176.600 -0.015 0.000 0.984 274 E CA 1.693 58.087 56.400 -0.009 0.000 0.800 274 E CB 0.052 29.747 29.700 -0.007 0.000 0.758 274 E HN 0.415 nan 8.360 nan 0.000 0.448 275 Q N -0.918 118.870 119.800 -0.021 0.000 2.187 275 Q HA 0.130 4.470 4.340 0.001 0.000 0.199 275 Q C 1.600 177.575 176.000 -0.041 0.000 0.957 275 Q CA 1.054 56.837 55.803 -0.033 0.000 0.857 275 Q CB 0.219 28.931 28.738 -0.043 0.000 0.929 275 Q HN 0.339 nan 8.270 nan 0.000 0.453 276 A N 0.467 123.265 122.820 -0.036 0.000 2.348 276 A HA 0.058 4.378 4.320 0.001 0.000 0.224 276 A C -0.027 177.547 177.584 -0.017 0.000 1.227 276 A CA 0.076 52.091 52.037 -0.036 0.000 0.885 276 A CB 0.181 19.159 19.000 -0.036 0.000 0.933 276 A HN 0.316 nan 8.150 nan 0.000 0.506 280 T N -0.688 113.820 114.554 -0.076 0.000 2.906 280 T HA 0.849 5.200 4.350 0.001 0.000 0.295 280 T C 0.114 174.762 174.700 -0.087 0.000 1.075 280 T CA -0.197 61.843 62.100 -0.101 0.000 1.005 280 T CB 1.889 70.716 68.868 -0.068 0.000 1.136 280 T HN 1.979 nan 8.240 nan 0.000 0.498 281 G N 0.025 108.734 108.800 -0.151 0.000 2.416 281 G HA2 0.662 4.623 3.960 0.001 0.000 0.324 281 G HA3 0.662 4.623 3.960 0.001 0.000 0.324 281 G C -0.461 174.340 174.900 -0.165 0.000 1.194 281 G CA -0.835 44.209 45.100 -0.095 0.000 0.922 281 G HN 1.090 nan 8.290 nan 0.000 0.467 282 A N 1.444 124.265 122.820 0.001 0.000 2.301 282 A HA 0.837 5.158 4.320 0.001 0.000 0.312 282 A C -0.546 177.046 177.584 0.015 0.000 1.182 282 A CA -0.755 51.268 52.037 -0.022 0.000 0.826 282 A CB 1.777 20.785 19.000 0.014 0.000 1.134 282 A HN 1.577 nan 8.150 nan 0.000 0.501 283 V N 1.220 121.104 119.914 -0.050 0.000 3.120 283 V HA 0.850 4.970 4.120 0.001 0.000 0.303 283 V C 0.062 176.116 176.094 -0.067 0.000 1.238 283 V CA 0.959 63.258 62.300 -0.001 0.000 1.008 283 V CB 2.000 33.816 31.823 -0.012 0.000 1.064 283 V HN 2.625 nan 8.190 nan 0.000 0.434 287 T N -0.950 113.621 114.554 0.027 0.000 3.111 287 T HA 0.262 4.613 4.350 0.001 0.000 0.284 287 T C -0.218 174.588 174.700 0.177 0.000 0.983 287 T CA -0.177 61.909 62.100 -0.023 0.000 0.900 287 T CB 0.082 68.955 68.868 0.008 0.000 1.132 287 T HN 0.660 nan 8.240 nan 0.000 0.531 288 D N -0.475 120.100 120.400 0.290 0.000 2.596 288 D HA 0.342 4.983 4.640 0.001 0.000 0.234 288 D C 1.006 177.505 176.300 0.331 0.000 1.181 288 D CA -0.583 53.639 54.000 0.371 0.000 0.856 288 D CB 1.359 42.279 40.800 0.199 0.000 1.498 288 D HN -0.001 nan 8.370 nan 0.000 0.446 289 G N 0.573 109.485 108.800 0.185 0.000 2.432 289 G HA2 -0.125 3.836 3.960 0.001 0.000 0.219 289 G HA3 -0.125 3.836 3.960 0.001 0.000 0.219 289 G C 0.777 175.728 174.900 0.085 0.000 1.135 289 G CA 0.602 45.751 45.100 0.082 0.000 0.767 289 G HN 0.475 nan 8.290 nan 0.000 0.550 293 E N 1.033 121.249 120.200 0.026 0.000 2.072 293 E HA -0.164 4.187 4.350 0.001 0.000 0.191 293 E C 1.788 178.402 176.600 0.024 0.000 0.985 293 E CA 1.701 58.109 56.400 0.014 0.000 0.801 293 E CB -0.070 29.645 29.700 0.026 0.000 0.750 293 E HN 0.511 nan 8.360 nan 0.000 0.452 294 E N 0.578 120.799 120.200 0.034 0.000 2.051 294 E HA -0.188 4.163 4.350 0.001 0.000 0.192 294 E C 2.165 178.782 176.600 0.029 0.000 0.991 294 E CA 1.347 57.767 56.400 0.033 0.000 0.799 294 E CB -0.279 29.445 29.700 0.040 0.000 0.748 294 E HN 0.431 nan 8.360 nan 0.000 0.449 295 I N 0.842 121.432 120.570 0.033 0.000 2.163 295 I HA -0.324 3.846 4.170 0.001 0.000 0.243 295 I C 2.614 178.743 176.117 0.020 0.000 1.085 295 I CA 0.995 62.312 61.300 0.028 0.000 1.347 295 I CB -0.271 37.750 38.000 0.036 0.000 1.044 295 I HN 0.125 nan 8.210 nan 0.000 0.408 296 L N -0.369 120.864 121.223 0.017 0.000 2.044 296 L HA -0.176 4.165 4.340 0.001 0.000 0.205 296 L C 2.705 179.582 176.870 0.011 0.000 1.075 296 L CA 1.046 55.892 54.840 0.011 0.000 0.747 296 L CB -0.691 41.368 42.059 -0.000 0.000 0.903 296 L HN 0.270 nan 8.230 nan 0.000 0.435 297 Q N 0.000 119.808 119.800 0.013 0.000 2.170 297 Q HA -0.122 4.219 4.340 0.001 0.000 0.203 297 Q C 1.367 177.375 176.000 0.014 0.000 0.976 297 Q CA 1.008 56.820 55.803 0.015 0.000 0.858 297 Q CB -0.296 28.453 28.738 0.018 0.000 0.907 297 Q HN 0.477 nan 8.270 nan 0.000 0.433 298 N N -0.156 118.553 118.700 0.014 0.000 2.370 298 N HA 0.046 4.787 4.740 0.001 0.000 0.198 298 N C 0.320 175.835 175.510 0.009 0.000 1.156 298 N CA 0.688 53.745 53.050 0.012 0.000 0.839 298 N CB 0.557 39.053 38.487 0.014 0.000 0.989 298 N HN 0.334 nan 8.380 nan 0.000 0.468 299 G N 1.419 110.224 108.800 0.009 0.000 2.273 299 G HA2 -0.338 3.623 3.960 0.001 0.000 0.280 299 G HA3 -0.338 3.623 3.960 0.001 0.000 0.280 299 G C 0.986 175.888 174.900 0.004 0.000 1.047 299 G CA 0.219 45.323 45.100 0.006 0.000 0.869 299 G HN 0.421 nan 8.290 nan 0.000 0.502 300 R N -0.453 120.051 120.500 0.005 0.000 2.254 300 R HA 0.541 4.882 4.340 0.001 0.000 0.195 300 R C 1.113 177.412 176.300 -0.001 0.000 0.957 300 R CA 1.146 57.247 56.100 0.002 0.000 1.024 300 R CB 0.416 30.718 30.300 0.003 0.000 0.952 300 R HN 1.004 nan 8.270 nan 0.000 0.484 301 A N 0.124 122.946 122.820 0.004 0.000 2.566 301 A HA 0.322 4.642 4.320 0.001 0.000 0.290 301 A C -1.310 176.280 177.584 0.010 0.000 1.071 301 A CA -0.753 51.286 52.037 0.003 0.000 0.658 301 A CB 1.069 20.076 19.000 0.011 0.000 1.285 301 A HN 0.011 nan 8.150 nan 0.000 0.427 302 D N -0.599 119.807 120.400 0.010 0.000 2.422 302 D HA 0.363 5.004 4.640 0.001 0.000 0.218 302 D C -0.057 176.264 176.300 0.034 0.000 1.047 302 D CA 0.616 54.624 54.000 0.014 0.000 0.885 302 D CB 0.406 41.206 40.800 0.000 0.000 1.035 302 D HN 0.339 nan 8.370 nan 0.000 0.502 303 L N 1.021 122.288 121.223 0.073 0.000 2.388 303 L HA 0.427 4.768 4.340 0.001 0.000 0.264 303 L C -1.167 175.817 176.870 0.191 0.000 0.998 303 L CA -1.003 53.905 54.840 0.113 0.000 0.817 303 L CB 2.714 44.866 42.059 0.154 0.000 1.338 303 L HN -0.145 nan 8.230 nan 0.000 0.414 304 I N 2.311 122.962 120.570 0.135 0.000 2.330 304 I HA 0.281 4.452 4.170 0.001 0.000 0.286 304 I C -0.450 175.788 176.117 0.201 0.000 1.025 304 I CA -0.256 61.149 61.300 0.175 0.000 1.197 304 I CB 0.749 38.810 38.000 0.102 0.000 1.358 304 I HN 0.270 nan 8.210 nan 0.000 0.467 305 F N 6.345 126.317 119.950 0.037 0.000 2.420 305 F HA 0.402 4.930 4.527 0.001 0.000 0.352 305 F C 0.550 176.370 175.800 0.032 0.000 1.108 305 F CA -0.345 57.686 58.000 0.050 0.000 1.162 305 F CB 0.848 39.877 39.000 0.047 0.000 1.118 305 F HN 0.162 nan 8.300 nan 0.000 0.510 306 I N 3.099 123.752 120.570 0.139 0.000 2.406 306 I HA 0.358 4.529 4.170 0.001 0.000 0.290 306 I C 0.669 176.818 176.117 0.053 0.000 0.999 306 I CA -0.200 61.115 61.300 0.024 0.000 1.124 306 I CB 1.021 38.950 38.000 -0.119 0.000 1.289 306 I HN 0.694 nan 8.210 nan 0.000 0.441 307 G N 5.615 114.443 108.800 0.048 0.000 2.529 307 G HA2 0.108 4.068 3.960 0.001 0.000 0.220 307 G HA3 0.108 4.068 3.960 0.001 0.000 0.220 307 G C 1.237 176.166 174.900 0.048 0.000 1.976 307 G CA -0.048 45.103 45.100 0.085 0.000 0.789 307 G HN 0.491 nan 8.290 nan 0.000 0.695 308 R N 0.292 120.818 120.500 0.044 0.000 2.127 308 R HA -0.061 4.280 4.340 0.001 0.000 0.238 308 R C 2.336 178.631 176.300 -0.008 0.000 1.134 308 R CA 1.464 57.585 56.100 0.034 0.000 0.975 308 R CB -0.106 30.218 30.300 0.039 0.000 0.865 308 R HN 0.383 nan 8.270 nan 0.000 0.447 309 E N 0.930 121.080 120.200 -0.084 0.000 2.204 309 E HA -0.103 4.248 4.350 0.001 0.000 0.194 309 E C 1.521 178.056 176.600 -0.108 0.000 0.989 309 E CA 0.943 57.253 56.400 -0.150 0.000 0.824 309 E CB -0.067 29.404 29.700 -0.382 0.000 0.756 309 E HN 0.286 nan 8.360 nan 0.000 0.477 310 L N -0.073 121.102 121.223 -0.080 0.000 2.552 310 L HA 0.019 4.360 4.340 0.001 0.000 0.227 310 L C 1.761 178.665 176.870 0.057 0.000 1.146 310 L CA 0.207 55.060 54.840 0.022 0.000 0.858 310 L CB -0.011 42.077 42.059 0.049 0.000 0.969 310 L HN 0.234 nan 8.230 nan 0.000 0.451 311 L N -1.325 119.931 121.223 0.055 0.000 2.249 311 L HA -0.026 4.315 4.340 0.001 0.000 0.207 311 L C 2.478 179.382 176.870 0.056 0.000 1.090 311 L CA 0.605 55.494 54.840 0.082 0.000 0.802 311 L CB -0.207 41.910 42.059 0.096 0.000 0.947 311 L HN 0.184 nan 8.230 nan 0.000 0.453 312 R N -0.455 120.068 120.500 0.038 0.000 2.127 312 R HA -0.014 4.327 4.340 0.001 0.000 0.217 312 R C 0.031 176.349 176.300 0.031 0.000 1.074 312 R CA 0.649 56.768 56.100 0.031 0.000 0.991 312 R CB 0.169 30.484 30.300 0.026 0.000 0.895 312 R HN 0.070 nan 8.270 nan 0.000 0.450 313 D N -0.511 119.922 120.400 0.054 0.000 2.346 313 D HA 0.186 4.827 4.640 0.001 0.000 0.255 313 D C -2.233 174.152 176.300 0.141 0.000 1.276 313 D CA -2.340 51.711 54.000 0.085 0.000 0.941 313 D CB 1.644 42.537 40.800 0.155 0.000 1.199 313 D HN -0.246 nan 8.370 nan 0.000 0.537 314 P HA -0.023 nan 4.420 nan 0.000 0.219 314 P C 0.582 178.189 177.300 0.511 0.000 1.146 314 P CA 0.954 64.154 63.100 0.166 0.000 0.808 314 P CB 0.004 31.691 31.700 -0.022 0.000 0.779 315 F N -2.519 117.532 119.950 0.168 0.000 2.916 315 F HA 0.189 4.716 4.527 0.001 0.000 0.294 315 F C 1.464 177.321 175.800 0.095 0.000 1.189 315 F CA -0.926 57.168 58.000 0.157 0.000 1.369 315 F CB -0.317 38.741 39.000 0.097 0.000 0.961 315 F HN -0.131 nan 8.300 nan 0.000 0.508 316 F N 1.948 122.025 119.950 0.211 0.000 2.192 316 F HA -0.301 4.227 4.527 0.001 0.000 0.301 316 F C 2.193 178.073 175.800 0.134 0.000 1.079 316 F CA 1.485 59.563 58.000 0.130 0.000 1.303 316 F CB -0.277 38.794 39.000 0.119 0.000 1.024 316 F HN 0.089 nan 8.300 nan 0.000 0.494 317 A N 0.655 123.514 122.820 0.065 0.000 1.883 317 A HA -0.250 4.070 4.320 0.001 0.000 0.217 317 A C 2.454 180.002 177.584 -0.060 0.000 1.186 317 A CA 1.906 53.977 52.037 0.057 0.000 0.624 317 A CB -0.920 18.225 19.000 0.242 0.000 0.822 317 A HN 0.499 nan 8.150 nan 0.000 0.444 318 R N -0.979 119.393 120.500 -0.212 0.000 2.075 318 R HA -0.111 4.229 4.340 0.001 0.000 0.232 318 R C 2.156 178.264 176.300 -0.321 0.000 1.126 318 R CA 2.009 57.836 56.100 -0.454 0.000 0.963 318 R CB -0.633 29.019 30.300 -1.081 0.000 0.858 318 R HN 0.481 nan 8.270 nan 0.000 0.435 319 T N 0.703 115.106 114.554 -0.251 0.000 2.708 319 T HA -0.125 4.226 4.350 0.001 0.000 0.266 319 T C 1.828 176.404 174.700 -0.207 0.000 1.037 319 T CA 1.453 63.446 62.100 -0.178 0.000 1.146 319 T CB -0.317 68.518 68.868 -0.054 0.000 0.865 319 T HN 0.471 nan 8.240 nan 0.000 0.435 320 A N 1.341 123.930 122.820 -0.385 0.000 1.933 320 A HA 0.190 4.511 4.320 0.001 0.000 0.218 320 A C 2.634 180.217 177.584 -0.002 0.000 1.175 320 A CA 1.753 53.611 52.037 -0.298 0.000 0.628 320 A CB -1.031 17.611 19.000 -0.595 0.000 0.814 320 A HN 0.507 nan 8.150 nan 0.000 0.444 321 A N -0.291 122.514 122.820 -0.026 0.000 1.902 321 A HA -0.140 4.180 4.320 0.001 0.000 0.217 321 A C 2.109 179.623 177.584 -0.117 0.000 1.181 321 A CA 1.753 53.684 52.037 -0.178 0.000 0.623 321 A CB -0.336 18.359 19.000 -0.508 0.000 0.818 321 A HN 0.333 nan 8.150 nan 0.000 0.443 322 K N -0.084 120.241 120.400 -0.124 0.000 2.097 322 K HA -0.130 4.191 4.320 0.001 0.000 0.205 322 K C 2.126 178.700 176.600 -0.043 0.000 1.050 322 K CA 1.584 57.819 56.287 -0.088 0.000 0.938 322 K CB -0.457 31.984 32.500 -0.098 0.000 0.718 322 K HN 0.715 nan 8.250 nan 0.000 0.442 323 Q N 0.222 120.004 119.800 -0.030 0.000 2.170 323 Q HA -0.037 4.304 4.340 0.001 0.000 0.203 323 Q C 1.693 177.705 176.000 0.020 0.000 0.976 323 Q CA 0.860 56.664 55.803 0.001 0.000 0.858 323 Q CB -0.007 28.739 28.738 0.013 0.000 0.907 323 Q HN 0.232 nan 8.270 nan 0.000 0.433 324 L N 0.506 121.749 121.223 0.033 0.000 2.629 324 L HA 0.107 4.448 4.340 0.001 0.000 0.230 324 L C -0.497 176.391 176.870 0.030 0.000 1.151 324 L CA -0.279 54.594 54.840 0.054 0.000 0.924 324 L CB -0.269 41.862 42.059 0.120 0.000 1.137 324 L HN 0.225 nan 8.230 nan 0.000 0.457 325 N N -0.075 118.626 118.700 0.002 0.000 2.714 325 N HA -0.195 4.546 4.740 0.001 0.000 0.252 325 N C 0.037 175.535 175.510 -0.020 0.000 1.014 325 N CA 1.206 54.249 53.050 -0.011 0.000 0.735 325 N CB -0.903 37.584 38.487 0.000 0.000 0.924 325 N HN 0.359 nan 8.380 nan 0.000 0.540 326 T N -1.325 113.200 114.554 -0.048 0.000 2.831 326 T HA 0.533 4.883 4.350 0.001 0.000 0.287 326 T C -1.548 173.066 174.700 -0.145 0.000 1.070 326 T CA -0.650 61.405 62.100 -0.075 0.000 1.010 326 T CB 1.468 70.304 68.868 -0.053 0.000 1.264 326 T HN 0.046 nan 8.240 nan 0.000 0.532 327 E N 1.177 121.282 120.200 -0.159 0.000 2.288 327 E HA 0.569 4.920 4.350 0.001 0.000 0.268 327 E C -0.764 175.700 176.600 -0.227 0.000 0.885 327 E CA -0.620 55.680 56.400 -0.167 0.000 0.767 327 E CB 2.334 31.985 29.700 -0.082 0.000 1.220 327 E HN 0.718 nan 8.360 nan 0.000 0.427 328 I N -1.838 118.602 120.570 -0.217 0.000 2.828 328 I HA 0.608 4.779 4.170 0.001 0.000 0.302 328 I C -2.565 173.530 176.117 -0.036 0.000 1.101 328 I CA -2.633 58.552 61.300 -0.191 0.000 1.031 328 I CB 1.703 39.493 38.000 -0.350 0.000 1.231 328 I HN 0.119 nan 8.210 nan 0.000 0.427 329 P HA 0.302 nan 4.420 nan 0.000 0.266 329 P C -0.717 176.555 177.300 -0.046 0.000 1.195 329 P CA -0.051 63.028 63.100 -0.034 0.000 0.768 329 P CB 0.750 32.417 31.700 -0.054 0.000 0.838 330 A N 4.537 127.283 122.820 -0.123 0.000 2.294 330 A HA 0.645 4.966 4.320 0.001 0.000 0.330 330 A C -2.320 174.911 177.584 -0.588 0.000 1.133 330 A CA -1.694 50.070 52.037 -0.455 0.000 0.836 330 A CB -0.041 18.774 19.000 -0.307 0.000 1.190 330 A HN 0.430 nan 8.150 nan 0.000 0.492 331 P HA 0.008 nan 4.420 nan 0.000 0.268 331 P C 1.103 178.078 177.300 -0.542 0.000 1.204 331 P CA 0.027 62.711 63.100 -0.693 0.000 0.768 331 P CB 1.045 32.184 31.700 -0.934 0.000 0.842 332 V N 3.608 123.308 119.914 -0.357 0.000 2.313 332 V HA -0.335 3.785 4.120 0.001 0.000 0.253 332 V C 2.185 178.148 176.094 -0.217 0.000 1.070 332 V CA 2.368 64.524 62.300 -0.240 0.000 1.057 332 V CB -0.916 30.805 31.823 -0.171 0.000 0.653 332 V HN 0.519 nan 8.190 nan 0.000 0.450 333 Q N -1.012 118.614 119.800 -0.290 0.000 2.364 333 Q HA -0.089 4.252 4.340 0.001 0.000 0.207 333 Q C 1.273 177.312 176.000 0.066 0.000 0.970 333 Q CA 1.429 57.137 55.803 -0.157 0.000 0.888 333 Q CB -0.146 28.469 28.738 -0.205 0.000 0.951 333 Q HN 0.851 nan 8.270 nan 0.000 0.469 334 Y N 0.137 120.297 120.300 -0.233 0.000 2.607 334 Y HA 0.233 4.784 4.550 0.001 0.000 0.266 334 Y C 1.034 176.836 175.900 -0.163 0.000 1.178 334 Y CA -0.840 57.133 58.100 -0.211 0.000 1.226 334 Y CB -0.178 38.030 38.460 -0.420 0.000 1.144 334 Y HN 0.193 nan 8.280 nan 0.000 0.528 335 E N 0.326 120.520 120.200 -0.010 0.000 2.171 335 E HA -0.198 4.153 4.350 0.001 0.000 0.197 335 E C 1.364 178.007 176.600 0.072 0.000 0.997 335 E CA 0.862 57.265 56.400 0.006 0.000 0.810 335 E CB 0.042 29.728 29.700 -0.024 0.000 0.738 335 E HN 0.247 nan 8.360 nan 0.000 0.467 336 R N -0.120 120.429 120.500 0.082 0.000 2.320 336 R HA 0.073 4.413 4.340 0.001 0.000 0.211 336 R C 1.510 177.875 176.300 0.108 0.000 0.931 336 R CA 0.453 56.601 56.100 0.081 0.000 1.071 336 R CB 0.645 30.980 30.300 0.058 0.000 1.025 336 R HN 0.236 nan 8.270 nan 0.000 0.495 337 G N -1.182 107.722 108.800 0.174 0.000 2.826 337 G HA2 -0.018 3.942 3.960 0.001 0.000 0.197 337 G HA3 -0.018 3.942 3.960 0.001 0.000 0.197 337 G C -0.006 175.076 174.900 0.304 0.000 1.072 337 G CA -0.312 44.911 45.100 0.206 0.000 0.733 337 G HN 0.046 nan 8.290 nan 0.000 0.674 338 W N 0.000 121.332 121.300 0.053 0.000 2.388 338 W HA 0.000 4.661 4.660 0.001 0.000 0.303 338 W CA 0.000 57.367 57.345 0.038 0.000 1.226 338 W CB 0.000 29.482 29.460 0.036 0.000 1.126 338 W HN 0.000 nan 8.180 nan 0.000 0.535