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 1spj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGWEcEQH SQPWQAALYH FXSTFQcGGI LVHRQWVLTA AHcISDXNYQ DATA SEQUENCE LWLGRHNLFD DENTAQFVHV SESFPHPGFA DEDYSHDLML LRLTEPADIT DATA SEQUENCE DAVKVVELPT XXEEPEVGST cLASGWGSIE PENFSFPDDL QcVDLKILPN DATA SEQUENCE DEcKKAHVQK VTDFMLcVGH GGKDTCVGDS GGPLMcDXXX XGVLQGVTSW DATA SEQUENCE GYVPGTPNKP SVAVRVLSYV KWIEDTIAEN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.064 176.117 -0.088 0.000 1.063 16 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 16 I CB 0.000 37.888 38.000 -0.187 0.000 1.214 17 V N 1.565 121.444 119.914 -0.057 0.000 2.532 17 V HA 0.988 5.108 4.120 0.000 0.000 0.295 17 V C 0.999 177.073 176.094 -0.032 0.000 1.041 17 V CA 0.462 62.743 62.300 -0.032 0.000 0.926 17 V CB 1.300 33.125 31.823 0.003 0.000 0.992 17 V HN 1.405 nan 8.190 nan 0.000 0.457 18 G N 2.003 110.793 108.800 -0.016 0.000 2.148 18 G HA2 -0.084 3.876 3.960 0.000 0.000 0.254 18 G HA3 -0.084 3.876 3.960 0.000 0.000 0.254 18 G C 0.537 175.448 174.900 0.019 0.000 0.981 18 G CA 0.438 45.542 45.100 0.008 0.000 0.670 18 G HN 1.691 nan 8.290 nan 0.000 0.528 19 G N -0.773 107.987 108.800 -0.066 0.000 2.782 19 G HA2 0.780 4.740 3.960 0.000 0.000 0.201 19 G HA3 0.780 4.740 3.960 0.000 0.000 0.201 19 G C -0.177 174.751 174.900 0.046 0.000 1.374 19 G CA -0.275 44.701 45.100 -0.207 0.000 1.039 19 G HN 1.288 nan 8.290 nan 0.000 0.576 20 W N -1.953 119.336 121.300 -0.018 0.000 3.075 20 W HA 0.690 5.350 4.660 0.000 0.000 0.334 20 W C -0.538 175.968 176.519 -0.021 0.000 1.243 20 W CA -1.294 56.042 57.345 -0.015 0.000 1.170 20 W CB 0.970 30.424 29.460 -0.010 0.000 1.452 20 W HN 0.621 nan 8.180 nan 0.000 0.572 21 E N 1.476 121.807 120.200 0.219 0.000 2.366 21 E HA 0.253 4.603 4.350 0.000 0.000 0.266 21 E C -0.373 176.377 176.600 0.249 0.000 1.015 21 E CA -0.300 56.181 56.400 0.137 0.000 0.906 21 E CB 0.500 30.295 29.700 0.159 0.000 0.979 21 E HN 0.551 nan 8.360 nan 0.000 0.443 22 c N 4.296 122.971 118.600 0.125 0.000 2.689 22 c HA 0.048 4.619 4.570 0.000 0.000 0.409 22 c C 0.609 174.794 174.090 0.160 0.000 1.293 22 c CA -0.456 55.970 56.329 0.162 0.000 2.136 22 c CB -0.005 42.517 42.510 0.020 0.000 2.719 22 c HN 0.804 nan 8.230 nan 0.000 0.644 23 E N 1.715 121.979 120.200 0.106 0.000 2.414 23 E HA 0.009 4.359 4.350 0.000 0.000 0.263 23 E C -0.113 176.406 176.600 -0.135 0.000 1.000 23 E CA 0.560 56.955 56.400 -0.010 0.000 0.914 23 E CB 0.346 30.054 29.700 0.013 0.000 0.948 23 E HN 0.604 nan 8.360 nan 0.000 0.444 24 Q N 3.377 122.968 119.800 -0.349 0.000 2.286 24 Q HA -0.041 4.299 4.340 0.000 0.000 0.290 24 Q C -0.286 175.499 176.000 -0.359 0.000 1.049 24 Q CA 0.510 55.929 55.803 -0.639 0.000 0.923 24 Q CB 0.241 28.506 28.738 -0.788 0.000 1.183 24 Q HN 0.677 nan 8.270 nan 0.000 0.383 25 H N -0.196 118.834 119.070 -0.066 0.000 3.047 25 H HA -0.165 4.391 4.556 0.000 0.000 0.263 25 H C 1.096 176.343 175.328 -0.135 0.000 1.168 25 H CA 1.100 57.102 56.048 -0.076 0.000 1.152 25 H CB -1.906 27.823 29.762 -0.055 0.000 1.278 25 H HN 0.761 nan 8.280 nan 0.000 0.339 26 S N -0.408 115.251 115.700 -0.069 0.000 2.489 26 S HA -0.027 4.443 4.470 0.000 0.000 0.228 26 S C 0.988 175.427 174.600 -0.269 0.000 0.995 26 S CA 0.485 58.632 58.200 -0.088 0.000 0.934 26 S CB 0.400 63.594 63.200 -0.011 0.000 0.771 26 S HN 0.299 nan 8.310 nan 0.000 0.522 27 Q N 1.299 120.830 119.800 -0.448 0.000 2.851 27 Q HA 0.315 4.655 4.340 0.000 0.000 0.331 27 Q C -2.305 172.982 176.000 -1.189 0.000 0.979 27 Q CA -1.910 53.280 55.803 -1.023 0.000 0.955 27 Q CB 1.041 29.475 28.738 -0.507 0.000 1.298 27 Q HN 0.370 nan 8.270 nan 0.000 0.432 28 P HA -0.126 nan 4.420 nan 0.000 0.231 28 P C 0.430 177.564 177.300 -0.278 0.000 1.158 28 P CA 0.900 63.720 63.100 -0.466 0.000 0.763 28 P CB -0.110 31.457 31.700 -0.220 0.000 0.805 29 W N -0.695 120.663 121.300 0.095 0.000 3.197 29 W HA 0.375 5.035 4.660 -0.000 0.000 0.274 29 W C 0.672 177.256 176.519 0.109 0.000 1.297 29 W CA -0.594 56.806 57.345 0.092 0.000 1.662 29 W CB -1.461 28.042 29.460 0.072 0.000 1.106 29 W HN -0.145 nan 8.180 nan 0.000 0.663 30 Q N 2.578 122.338 119.800 -0.066 0.000 2.289 30 Q HA 0.415 4.755 4.340 0.000 0.000 0.273 30 Q C -0.270 175.879 176.000 0.248 0.000 1.029 30 Q CA 0.366 56.239 55.803 0.117 0.000 0.896 30 Q CB 0.853 29.557 28.738 -0.057 0.000 1.182 30 Q HN 0.262 nan 8.270 nan 0.000 0.385 31 A N 3.203 126.208 122.820 0.308 0.000 2.330 31 A HA 0.880 5.200 4.320 0.000 0.000 0.329 31 A C -1.144 176.718 177.584 0.463 0.000 1.135 31 A CA -0.271 51.962 52.037 0.328 0.000 0.817 31 A CB 1.509 20.631 19.000 0.204 0.000 1.269 31 A HN 0.864 nan 8.150 nan 0.000 0.469 32 A N 1.203 124.275 122.820 0.419 0.000 2.304 32 A HA 0.634 4.955 4.320 0.000 0.000 0.314 32 A C -0.833 176.975 177.584 0.373 0.000 1.187 32 A CA -0.324 51.949 52.037 0.393 0.000 0.810 32 A CB 0.428 19.444 19.000 0.026 0.000 1.183 32 A HN 1.211 nan 8.150 nan 0.000 0.487 33 L N 3.166 124.476 121.223 0.146 0.000 2.305 33 L HA 0.756 5.096 4.340 0.000 0.000 0.284 33 L C -1.639 175.174 176.870 -0.096 0.000 1.013 33 L CA -0.602 54.283 54.840 0.076 0.000 0.819 33 L CB 0.924 42.965 42.059 -0.031 0.000 1.227 33 L HN 0.725 nan 8.230 nan 0.000 0.417 34 Y N 2.243 122.576 120.300 0.055 0.000 2.587 34 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 34 Y C -0.396 175.632 175.900 0.212 0.000 1.065 34 Y CA -0.737 57.390 58.100 0.045 0.000 1.126 34 Y CB 1.571 40.135 38.460 0.173 0.000 1.279 34 Y HN 0.474 nan 8.280 nan 0.000 0.489 35 H N 1.873 121.044 119.070 0.169 0.000 2.623 35 H HA 0.352 4.908 4.556 0.000 0.000 0.299 35 H C -0.949 174.475 175.328 0.161 0.000 1.052 35 H CA -0.864 55.202 56.048 0.028 0.000 1.231 35 H CB 0.405 30.174 29.762 0.013 0.000 1.389 35 H HN 0.528 nan 8.280 nan 0.000 0.469 39 T N 3.368 118.170 114.554 0.413 0.000 2.743 39 T HA 0.534 4.884 4.350 0.000 0.000 0.292 39 T C -0.594 174.199 174.700 0.155 0.000 0.972 39 T CA -0.310 61.958 62.100 0.280 0.000 0.967 39 T CB 0.433 69.396 68.868 0.158 0.000 0.926 39 T HN 0.351 nan 8.240 nan 0.000 0.459 40 F N 3.553 123.367 119.950 -0.226 0.000 2.572 40 F HA 0.125 4.652 4.527 0.000 0.000 0.370 40 F C 1.238 176.759 175.800 -0.466 0.000 1.103 40 F CA 0.451 57.986 58.000 -0.775 0.000 1.286 40 F CB 0.697 39.180 39.000 -0.861 0.000 1.105 40 F HN 0.499 nan 8.300 nan 0.000 0.583 41 Q N 4.032 122.956 119.800 -1.460 0.000 2.577 41 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 41 Q C -0.403 175.034 176.000 -0.938 0.000 0.818 41 Q CA 0.523 55.732 55.803 -0.989 0.000 0.962 41 Q CB 0.887 29.096 28.738 -0.883 0.000 1.272 41 Q HN 0.643 nan 8.270 nan 0.000 0.593 42 c N -0.720 117.254 118.600 -1.043 0.000 3.318 42 c HA 0.794 5.364 4.570 0.000 0.000 0.322 42 c C 0.488 174.469 174.090 -0.182 0.000 1.398 42 c CA -0.921 55.138 56.329 -0.450 0.000 1.339 42 c CB 1.243 43.612 42.510 -0.235 0.000 1.668 42 c HN 0.488 nan 8.230 nan 0.000 0.462 43 G N -0.403 108.445 108.800 0.081 0.000 2.522 43 G HA2 0.722 4.682 3.960 0.000 0.000 0.304 43 G HA3 0.722 4.682 3.960 0.000 0.000 0.304 43 G C -0.288 174.684 174.900 0.121 0.000 1.210 43 G CA 0.217 45.453 45.100 0.226 0.000 0.960 43 G HN 1.369 nan 8.290 nan 0.000 0.497 44 G N -1.663 107.238 108.800 0.169 0.000 2.660 44 G HA2 0.560 4.520 3.960 0.000 0.000 0.290 44 G HA3 0.560 4.520 3.960 0.000 0.000 0.290 44 G C -1.719 173.288 174.900 0.178 0.000 1.432 44 G CA -0.740 44.433 45.100 0.121 0.000 0.807 44 G HN 0.680 nan 8.290 nan 0.000 0.485 45 I N 0.137 120.806 120.570 0.164 0.000 2.534 45 I HA 0.315 4.485 4.170 0.000 0.000 0.288 45 I C -0.800 175.439 176.117 0.203 0.000 1.077 45 I CA -0.750 60.684 61.300 0.224 0.000 1.051 45 I CB 2.352 40.453 38.000 0.167 0.000 1.234 45 I HN 0.361 nan 8.210 nan 0.000 0.425 46 L N 7.732 129.108 121.223 0.255 0.000 2.385 46 L HA 0.248 4.588 4.340 0.000 0.000 0.281 46 L C 0.807 177.798 176.870 0.202 0.000 1.106 46 L CA 0.350 55.320 54.840 0.217 0.000 0.856 46 L CB 1.047 43.237 42.059 0.220 0.000 1.186 46 L HN 0.599 nan 8.230 nan 0.000 0.453 47 V N 1.815 121.842 119.914 0.187 0.000 3.578 47 V HA 0.392 4.512 4.120 0.000 0.000 0.290 47 V C 0.292 176.501 176.094 0.192 0.000 1.376 47 V CA 0.024 62.410 62.300 0.144 0.000 1.083 47 V CB -0.716 31.165 31.823 0.097 0.000 0.911 47 V HN 0.870 nan 8.190 nan 0.000 0.433 48 H N 0.069 119.215 119.070 0.127 0.000 3.037 48 H HA 0.448 5.004 4.556 0.000 0.000 0.336 48 H C 0.351 175.775 175.328 0.160 0.000 1.323 48 H CA -0.448 55.680 56.048 0.134 0.000 1.159 48 H CB 1.873 31.733 29.762 0.163 0.000 1.882 48 H HN -0.068 nan 8.280 nan 0.000 0.535 49 R N 0.602 121.110 120.500 0.013 0.000 2.159 49 R HA -0.145 4.196 4.340 0.000 0.000 0.237 49 R C 1.251 177.691 176.300 0.234 0.000 1.131 49 R CA 1.707 57.867 56.100 0.099 0.000 0.982 49 R CB 0.196 30.483 30.300 -0.021 0.000 0.868 49 R HN 0.494 nan 8.270 nan 0.000 0.453 50 Q N -1.143 118.971 119.800 0.525 0.000 2.155 50 Q HA 0.074 4.414 4.340 0.000 0.000 0.220 50 Q C -1.350 174.548 176.000 -0.170 0.000 0.819 50 Q CA -0.316 55.563 55.803 0.127 0.000 1.032 50 Q CB 0.713 29.471 28.738 0.033 0.000 1.151 50 Q HN 0.113 nan 8.270 nan 0.000 0.487 51 W N -0.398 120.941 121.300 0.066 0.000 2.998 51 W HA 0.522 5.182 4.660 0.000 0.000 0.335 51 W C -1.090 175.434 176.519 0.009 0.000 1.110 51 W CA -0.636 56.694 57.345 -0.026 0.000 1.230 51 W CB 1.405 30.791 29.460 -0.124 0.000 1.405 51 W HN -0.341 nan 8.180 nan 0.000 0.493 52 V N 4.448 124.476 119.914 0.190 0.000 2.495 52 V HA 0.460 4.580 4.120 0.000 0.000 0.298 52 V C -0.738 175.437 176.094 0.135 0.000 1.031 52 V CA -1.014 61.361 62.300 0.126 0.000 0.871 52 V CB 1.490 33.327 31.823 0.024 0.000 0.988 52 V HN 0.399 nan 8.190 nan 0.000 0.432 53 L N 4.726 126.026 121.223 0.128 0.000 2.322 53 L HA 0.874 5.214 4.340 0.000 0.000 0.279 53 L C 0.036 176.947 176.870 0.068 0.000 1.036 53 L CA 1.018 55.929 54.840 0.117 0.000 0.807 53 L CB 1.878 44.007 42.059 0.116 0.000 1.226 53 L HN 0.868 nan 8.230 nan 0.000 0.433 54 T N 2.578 117.154 114.554 0.035 0.000 2.637 54 T HA 0.764 5.114 4.350 0.000 0.000 0.303 54 T C -1.410 173.233 174.700 -0.096 0.000 1.288 54 T CA -0.045 62.038 62.100 -0.028 0.000 1.040 54 T CB 0.806 69.641 68.868 -0.056 0.000 1.644 54 T HN 0.879 nan 8.240 nan 0.000 0.480 55 A N 0.582 123.278 122.820 -0.207 0.000 2.354 55 A HA 0.709 5.029 4.320 0.000 0.000 0.269 55 A C 1.529 178.870 177.584 -0.406 0.000 1.109 55 A CA 0.322 52.136 52.037 -0.372 0.000 0.800 55 A CB 0.195 18.779 19.000 -0.693 0.000 1.045 55 A HN 1.258 nan 8.150 nan 0.000 0.489 56 A N 1.302 123.835 122.820 -0.479 0.000 1.972 56 A HA -0.166 4.154 4.320 0.000 0.000 0.219 56 A C 1.712 179.042 177.584 -0.423 0.000 1.169 56 A CA 1.737 53.493 52.037 -0.468 0.000 0.635 56 A CB -1.008 17.557 19.000 -0.725 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.376 116.425 119.070 -0.449 0.000 2.563 57 H HA 0.005 4.561 4.556 0.000 0.000 0.272 57 H C 1.074 176.427 175.328 0.041 0.000 1.005 57 H CA 1.083 57.071 56.048 -0.100 0.000 1.171 57 H CB -0.525 29.279 29.762 0.069 0.000 1.351 57 H HN 0.415 nan 8.280 nan 0.000 0.602 58 c N 1.442 119.962 118.600 -0.134 0.000 2.754 58 c HA 0.312 4.882 4.570 0.000 0.000 0.276 58 c C 1.404 175.661 174.090 0.279 0.000 1.264 58 c CA -0.768 55.605 56.329 0.073 0.000 1.700 58 c CB -1.364 41.105 42.510 -0.070 0.000 1.885 58 c HN 0.533 nan 8.230 nan 0.000 0.607 59 I N 1.629 122.293 120.570 0.157 0.000 2.872 59 I HA 0.161 4.331 4.170 0.000 0.000 0.291 59 I C 0.354 176.414 176.117 -0.095 0.000 1.216 59 I CA 1.211 62.594 61.300 0.138 0.000 1.424 59 I CB 0.591 38.641 38.000 0.084 0.000 1.351 59 I HN 0.294 nan 8.210 nan 0.000 0.592 60 S N 4.922 120.394 115.700 -0.380 0.000 2.567 60 S HA 0.342 4.812 4.470 0.000 0.000 0.270 60 S C -1.143 172.976 174.600 -0.802 0.000 1.152 60 S CA -0.908 56.816 58.200 -0.793 0.000 0.835 60 S CB 1.236 63.564 63.200 -1.454 0.000 1.115 60 S HN 0.681 nan 8.310 nan 0.000 0.459 64 Y N 0.514 120.624 120.300 -0.317 0.000 2.534 64 Y HA 0.489 5.039 4.550 0.000 0.000 0.329 64 Y C 0.484 176.287 175.900 -0.161 0.000 1.154 64 Y CA -0.506 57.489 58.100 -0.174 0.000 1.192 64 Y CB 1.543 39.920 38.460 -0.139 0.000 1.275 64 Y HN 0.179 nan 8.280 nan 0.000 0.491 65 Q N 1.856 121.740 119.800 0.139 0.000 2.303 65 Q HA 0.453 4.793 4.340 0.000 0.000 0.267 65 Q C -1.905 174.064 176.000 -0.051 0.000 1.011 65 Q CA -0.799 55.009 55.803 0.009 0.000 0.740 65 Q CB 2.417 31.258 28.738 0.172 0.000 1.250 65 Q HN 0.474 nan 8.270 nan 0.000 0.458 66 L N 3.173 124.082 121.223 -0.524 0.000 2.333 66 L HA 0.627 4.967 4.340 0.000 0.000 0.280 66 L C -1.988 174.592 176.870 -0.483 0.000 1.004 66 L CA -0.150 54.498 54.840 -0.321 0.000 0.820 66 L CB 0.966 42.814 42.059 -0.352 0.000 1.247 66 L HN 0.524 nan 8.230 nan 0.000 0.416 67 W N 5.774 127.053 121.300 -0.034 0.000 2.785 67 W HA 0.712 5.372 4.660 0.000 0.000 0.333 67 W C -1.002 175.554 176.519 0.061 0.000 1.062 67 W CA -0.422 56.931 57.345 0.013 0.000 1.233 67 W CB 1.511 31.014 29.460 0.073 0.000 1.413 67 W HN 0.268 nan 8.180 nan 0.000 0.489 68 L N 1.942 123.352 121.223 0.311 0.000 2.313 68 L HA 0.778 5.118 4.340 0.000 0.000 0.268 68 L C 1.189 178.218 176.870 0.265 0.000 1.010 68 L CA -0.829 54.156 54.840 0.241 0.000 0.814 68 L CB 1.624 43.771 42.059 0.147 0.000 1.304 68 L HN 0.807 nan 8.230 nan 0.000 0.441 69 G N 0.491 109.426 108.800 0.225 0.000 2.153 69 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 69 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 69 G C 0.207 175.293 174.900 0.310 0.000 0.994 69 G CA -0.196 45.038 45.100 0.224 0.000 0.698 69 G HN 0.406 nan 8.290 nan 0.000 0.521 70 R N -1.074 119.620 120.500 0.323 0.000 2.532 70 R HA 0.691 5.031 4.340 0.000 0.000 0.272 70 R C 0.623 177.169 176.300 0.412 0.000 1.032 70 R CA -0.156 56.124 56.100 0.300 0.000 1.089 70 R CB 1.184 31.568 30.300 0.140 0.000 1.098 70 R HN 0.497 nan 8.270 nan 0.000 0.526 71 H N -0.686 118.521 119.070 0.229 0.000 2.089 71 H HA 0.198 4.754 4.556 0.000 0.000 0.206 71 H C -0.432 175.092 175.328 0.327 0.000 0.872 71 H CA 0.136 56.298 56.048 0.189 0.000 0.979 71 H CB 0.666 30.375 29.762 -0.088 0.000 1.266 71 H HN 0.427 nan 8.280 nan 0.000 0.389 72 N N 1.444 120.218 118.700 0.122 0.000 2.446 72 N HA 0.103 4.843 4.740 0.000 0.000 0.265 72 N C 0.457 175.904 175.510 -0.106 0.000 0.975 72 N CA -0.119 52.963 53.050 0.053 0.000 0.928 72 N CB 1.288 39.848 38.487 0.121 0.000 1.160 72 N HN 0.414 nan 8.380 nan 0.000 0.495 73 L N 2.601 123.645 121.223 -0.298 0.000 2.456 73 L HA -0.014 4.326 4.340 0.000 0.000 0.224 73 L C 0.601 177.049 176.870 -0.703 0.000 1.148 73 L CA 0.977 55.422 54.840 -0.658 0.000 0.825 73 L CB -0.235 41.223 42.059 -1.002 0.000 0.937 73 L HN 0.494 nan 8.230 nan 0.000 0.450 74 F N -1.748 118.084 119.950 -0.196 0.000 2.682 74 F HA 0.174 4.701 4.527 0.000 0.000 0.308 74 F C 0.694 176.424 175.800 -0.117 0.000 1.093 74 F CA -0.760 57.155 58.000 -0.142 0.000 1.244 74 F CB 0.181 39.129 39.000 -0.087 0.000 1.052 74 F HN -0.078 nan 8.300 nan 0.000 0.573 75 D N 0.210 120.623 120.400 0.021 0.000 2.312 75 D HA 0.071 4.711 4.640 0.000 0.000 0.248 75 D C -0.437 175.831 176.300 -0.053 0.000 1.086 75 D CA -0.128 53.878 54.000 0.011 0.000 0.948 75 D CB 0.787 41.610 40.800 0.039 0.000 1.162 75 D HN -0.122 nan 8.370 nan 0.000 0.446 76 D N 0.866 121.253 120.400 -0.022 0.000 2.468 76 D HA 0.059 4.699 4.640 0.000 0.000 0.218 76 D C -0.780 175.519 176.300 -0.003 0.000 1.155 76 D CA -0.268 53.714 54.000 -0.030 0.000 0.924 76 D CB 0.022 40.819 40.800 -0.005 0.000 1.029 76 D HN 0.143 nan 8.370 nan 0.000 0.515 77 E N 2.003 122.196 120.200 -0.012 0.000 2.174 77 E HA 0.115 4.465 4.350 0.000 0.000 0.282 77 E C 0.772 177.412 176.600 0.066 0.000 0.992 77 E CA -0.489 55.937 56.400 0.043 0.000 0.803 77 E CB 0.834 30.572 29.700 0.064 0.000 1.090 77 E HN 0.444 nan 8.360 nan 0.000 0.396 78 N N 1.073 119.815 118.700 0.069 0.000 2.571 78 N HA -0.136 4.604 4.740 0.000 0.000 0.189 78 N C 1.016 176.564 175.510 0.064 0.000 1.154 78 N CA 0.752 53.840 53.050 0.063 0.000 0.907 78 N CB -0.022 38.493 38.487 0.046 0.000 0.977 78 N HN 0.388 nan 8.380 nan 0.000 0.449 79 T N -4.820 109.781 114.554 0.078 0.000 3.069 79 T HA 0.476 4.826 4.350 0.000 0.000 0.252 79 T C 0.714 175.483 174.700 0.114 0.000 1.053 79 T CA -0.309 61.819 62.100 0.047 0.000 0.964 79 T CB -0.191 68.645 68.868 -0.053 0.000 1.005 79 T HN 0.306 nan 8.240 nan 0.000 0.532 80 A N 1.532 124.449 122.820 0.163 0.000 2.462 80 A HA 0.502 4.822 4.320 0.000 0.000 0.243 80 A C 0.043 177.811 177.584 0.307 0.000 1.076 80 A CA -0.309 51.885 52.037 0.262 0.000 0.773 80 A CB 0.178 19.325 19.000 0.245 0.000 1.010 80 A HN 0.570 nan 8.150 nan 0.000 0.493 81 Q N 0.952 120.959 119.800 0.345 0.000 2.320 81 Q HA 0.353 4.693 4.340 0.000 0.000 0.268 81 Q C -1.599 174.502 176.000 0.168 0.000 1.023 81 Q CA -0.290 55.646 55.803 0.222 0.000 0.744 81 Q CB 2.176 30.986 28.738 0.121 0.000 1.246 81 Q HN 0.692 nan 8.270 nan 0.000 0.462 82 F N 4.214 124.045 119.950 -0.199 0.000 2.424 82 F HA 0.399 4.926 4.527 -0.000 0.000 0.356 82 F C -0.341 175.168 175.800 -0.485 0.000 1.110 82 F CA -0.636 56.916 58.000 -0.747 0.000 1.161 82 F CB 0.651 39.041 39.000 -1.016 0.000 1.115 82 F HN 0.252 nan 8.300 nan 0.000 0.507 83 V N 4.111 123.459 119.914 -0.944 0.000 2.628 83 V HA 0.517 4.637 4.120 0.000 0.000 0.306 83 V C -0.613 174.972 176.094 -0.848 0.000 1.045 83 V CA -0.788 61.138 62.300 -0.623 0.000 0.905 83 V CB 1.488 33.119 31.823 -0.320 0.000 0.997 83 V HN 0.701 nan 8.190 nan 0.000 0.436 84 H N 2.283 121.109 119.070 -0.406 0.000 2.487 84 H HA 0.574 5.130 4.556 0.000 0.000 0.333 84 H C -0.678 174.504 175.328 -0.243 0.000 1.114 84 H CA -0.344 55.516 56.048 -0.314 0.000 1.310 84 H CB 2.294 31.957 29.762 -0.164 0.000 1.462 84 H HN 0.605 nan 8.280 nan 0.000 0.516 85 V N 2.924 122.784 119.914 -0.090 0.000 2.407 85 V HA -0.018 4.102 4.120 0.000 0.000 0.278 85 V C 1.329 177.399 176.094 -0.040 0.000 1.037 85 V CA -0.056 62.187 62.300 -0.095 0.000 0.900 85 V CB 1.494 33.275 31.823 -0.070 0.000 0.983 85 V HN 0.907 nan 8.190 nan 0.000 0.459 86 S N 2.982 118.633 115.700 -0.081 0.000 2.439 86 S HA 0.164 4.634 4.470 0.000 0.000 0.224 86 S C 0.440 175.011 174.600 -0.049 0.000 1.029 86 S CA 0.327 58.489 58.200 -0.063 0.000 0.946 86 S CB 0.272 63.420 63.200 -0.086 0.000 0.797 86 S HN 0.814 nan 8.310 nan 0.000 0.504 87 E N -0.329 119.847 120.200 -0.040 0.000 2.388 87 E HA 0.449 4.799 4.350 0.000 0.000 0.282 87 E C -1.835 174.722 176.600 -0.071 0.000 1.026 87 E CA -0.448 55.891 56.400 -0.101 0.000 0.820 87 E CB 1.687 31.280 29.700 -0.178 0.000 1.226 87 E HN 0.166 nan 8.360 nan 0.000 0.432 88 S N 2.292 117.903 115.700 -0.147 0.000 2.489 88 S HA 0.526 4.997 4.470 0.000 0.000 0.291 88 S C -0.959 173.512 174.600 -0.215 0.000 1.151 88 S CA -0.462 57.734 58.200 -0.007 0.000 1.082 88 S CB 0.323 63.584 63.200 0.101 0.000 1.019 88 S HN 0.334 nan 8.310 nan 0.000 0.492 89 F N 4.000 124.061 119.950 0.184 0.000 2.449 89 F HA 0.324 4.851 4.527 -0.000 0.000 0.344 89 F C -2.180 173.828 175.800 0.347 0.000 1.180 89 F CA -2.177 55.969 58.000 0.244 0.000 1.209 89 F CB 0.928 40.073 39.000 0.242 0.000 1.440 89 F HN 0.284 nan 8.300 nan 0.000 0.526 90 P HA -0.041 nan 4.420 nan 0.000 0.275 90 P C -0.184 177.274 177.300 0.263 0.000 1.228 90 P CA -0.022 63.235 63.100 0.262 0.000 0.786 90 P CB 0.814 32.606 31.700 0.155 0.000 0.927 91 H N 5.338 124.339 119.070 -0.116 0.000 2.964 91 H HA 0.018 4.574 4.556 0.000 0.000 0.328 91 H C -1.082 174.146 175.328 -0.167 0.000 1.030 91 H CA -0.912 54.819 56.048 -0.529 0.000 1.445 91 H CB 0.671 29.858 29.762 -0.958 0.000 1.449 91 H HN 0.294 nan 8.280 nan 0.000 0.581 92 P HA -0.102 nan 4.420 nan 0.000 0.221 92 P C 1.253 178.554 177.300 0.002 0.000 1.145 92 P CA 1.358 64.407 63.100 -0.086 0.000 0.795 92 P CB -0.059 31.561 31.700 -0.133 0.000 0.775 93 G N -0.955 107.922 108.800 0.128 0.000 2.534 93 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 93 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 93 G C 0.273 175.274 174.900 0.169 0.000 1.128 93 G CA -0.305 44.795 45.100 -0.001 0.000 0.784 93 G HN 0.233 nan 8.290 nan 0.000 0.542 94 F N 1.866 121.852 119.950 0.061 0.000 2.495 94 F HA 0.466 4.993 4.527 0.000 0.000 0.365 94 F C 1.569 177.344 175.800 -0.041 0.000 1.090 94 F CA -0.702 57.300 58.000 0.004 0.000 1.235 94 F CB 1.160 40.149 39.000 -0.018 0.000 1.119 94 F HN 0.164 nan 8.300 nan 0.000 0.562 95 A N 4.224 127.050 122.820 0.010 0.000 1.925 95 A HA -0.389 3.931 4.320 0.000 0.000 0.244 95 A C 2.035 179.622 177.584 0.006 0.000 1.963 95 A CA 2.730 54.776 52.037 0.015 0.000 0.753 95 A CB -1.216 17.794 19.000 0.018 0.000 0.842 95 A HN 0.859 nan 8.150 nan 0.000 0.530 96 D N 0.474 120.872 120.400 -0.004 0.000 2.219 96 D HA -0.037 4.604 4.640 0.000 0.000 0.205 96 D C 0.232 176.516 176.300 -0.027 0.000 0.970 96 D CA 0.607 54.599 54.000 -0.014 0.000 0.851 96 D CB -0.444 40.343 40.800 -0.022 0.000 0.943 96 D HN 0.559 nan 8.370 nan 0.000 0.488 97 E N 1.777 121.961 120.200 -0.026 0.000 2.820 97 E HA -0.046 4.304 4.350 0.000 0.000 0.251 97 E C -0.106 176.483 176.600 -0.018 0.000 0.944 97 E CA 0.757 57.149 56.400 -0.014 0.000 0.955 97 E CB 0.329 30.047 29.700 0.031 0.000 0.904 97 E HN 0.116 nan 8.360 nan 0.000 0.513 98 D N 3.030 123.395 120.400 -0.058 0.000 2.421 98 D HA 0.098 4.738 4.640 0.000 0.000 0.254 98 D C -0.860 175.384 176.300 -0.093 0.000 1.238 98 D CA -0.629 53.354 54.000 -0.029 0.000 0.919 98 D CB 0.068 40.842 40.800 -0.042 0.000 1.152 98 D HN 0.233 nan 8.370 nan 0.000 0.552 99 Y N 1.322 121.533 120.300 -0.148 0.000 2.596 99 Y HA 0.246 4.796 4.550 0.000 0.000 0.316 99 Y C 0.992 176.976 175.900 0.140 0.000 1.156 99 Y CA -0.299 57.810 58.100 0.015 0.000 1.300 99 Y CB -0.052 38.353 38.460 -0.091 0.000 1.130 99 Y HN 0.165 nan 8.280 nan 0.000 0.518 100 S N 0.588 116.322 115.700 0.057 0.000 2.573 100 S HA -0.043 4.427 4.470 0.000 0.000 0.277 100 S C 0.205 174.610 174.600 -0.326 0.000 1.346 100 S CA 0.029 58.090 58.200 -0.233 0.000 1.034 100 S CB 0.006 62.835 63.200 -0.618 0.000 0.879 100 S HN 0.599 nan 8.310 nan 0.000 0.528 101 H N -0.797 118.254 119.070 -0.032 0.000 2.936 101 H HA -0.138 4.418 4.556 0.000 0.000 0.276 101 H C -0.316 174.856 175.328 -0.259 0.000 1.216 101 H CA 0.667 56.489 56.048 -0.377 0.000 1.132 101 H CB -1.900 27.591 29.762 -0.450 0.000 1.303 101 H HN 0.602 nan 8.280 nan 0.000 0.370 102 D N 1.340 121.697 120.400 -0.072 0.000 2.767 102 D HA 0.282 4.922 4.640 0.000 0.000 0.231 102 D C 0.778 176.863 176.300 -0.357 0.000 1.105 102 D CA -0.062 53.764 54.000 -0.290 0.000 1.024 102 D CB -0.589 40.221 40.800 0.018 0.000 1.123 102 D HN 0.575 nan 8.370 nan 0.000 0.470 103 L N -1.652 119.337 121.223 -0.390 0.000 2.376 103 L HA 0.747 5.087 4.340 0.000 0.000 0.258 103 L C -1.092 175.704 176.870 -0.124 0.000 1.013 103 L CA -1.126 53.551 54.840 -0.271 0.000 0.822 103 L CB 2.484 44.355 42.059 -0.314 0.000 1.388 103 L HN -0.049 nan 8.230 nan 0.000 0.413 104 M N 2.470 122.109 119.600 0.066 0.000 2.413 104 M HA 0.532 5.012 4.480 0.000 0.000 0.287 104 M C -2.320 174.171 176.300 0.319 0.000 1.186 104 M CA -0.420 55.029 55.300 0.249 0.000 0.927 104 M CB 2.511 35.172 32.600 0.103 0.000 1.715 104 M HN 0.737 nan 8.290 nan 0.000 0.478 105 L N 4.864 126.361 121.223 0.456 0.000 2.309 105 L HA 0.613 4.953 4.340 0.000 0.000 0.282 105 L C -1.251 175.874 176.870 0.424 0.000 1.036 105 L CA -0.751 54.312 54.840 0.372 0.000 0.806 105 L CB 1.816 44.005 42.059 0.217 0.000 1.220 105 L HN 0.663 nan 8.230 nan 0.000 0.429 106 L N 4.116 125.503 121.223 0.273 0.000 2.319 106 L HA 0.506 4.846 4.340 0.000 0.000 0.281 106 L C -0.106 176.704 176.870 -0.100 0.000 1.005 106 L CA -0.495 54.392 54.840 0.080 0.000 0.828 106 L CB 1.682 43.645 42.059 -0.160 0.000 1.227 106 L HN 0.574 nan 8.230 nan 0.000 0.415 107 R N 3.859 124.166 120.500 -0.322 0.000 2.340 107 R HA 0.520 4.860 4.340 0.000 0.000 0.300 107 R C -0.787 175.186 176.300 -0.544 0.000 1.069 107 R CA -0.474 55.017 56.100 -1.015 0.000 0.984 107 R CB 0.713 30.347 30.300 -1.110 0.000 1.003 107 R HN 0.582 nan 8.270 nan 0.000 0.459 108 L N 3.171 124.071 121.223 -0.539 0.000 2.399 108 L HA 0.197 4.537 4.340 0.000 0.000 0.266 108 L C 1.917 178.641 176.870 -0.244 0.000 1.114 108 L CA -0.474 54.187 54.840 -0.297 0.000 0.804 108 L CB 1.544 43.472 42.059 -0.218 0.000 1.146 108 L HN 0.854 nan 8.230 nan 0.000 0.451 109 T N -2.023 112.448 114.554 -0.139 0.000 2.962 109 T HA -0.054 4.296 4.350 0.000 0.000 0.270 109 T C 0.353 174.999 174.700 -0.090 0.000 1.088 109 T CA 0.713 62.750 62.100 -0.105 0.000 1.127 109 T CB -0.229 68.595 68.868 -0.073 0.000 0.883 109 T HN 0.775 nan 8.240 nan 0.000 0.493 110 E N 0.301 120.454 120.200 -0.078 0.000 2.412 110 E HA 0.481 4.831 4.350 0.000 0.000 0.279 110 E C -3.324 173.254 176.600 -0.037 0.000 0.984 110 E CA -2.902 53.470 56.400 -0.048 0.000 0.788 110 E CB 1.007 30.693 29.700 -0.023 0.000 1.277 110 E HN -0.037 nan 8.360 nan 0.000 0.455 111 P HA 0.076 nan 4.420 nan 0.000 0.268 111 P C -0.458 176.853 177.300 0.017 0.000 1.205 111 P CA 0.066 63.182 63.100 0.026 0.000 0.771 111 P CB 0.907 32.635 31.700 0.047 0.000 0.858 112 A N 3.155 125.990 122.820 0.026 0.000 2.313 112 A HA 0.253 4.573 4.320 0.000 0.000 0.261 112 A C 0.325 177.928 177.584 0.030 0.000 1.090 112 A CA -0.281 51.771 52.037 0.025 0.000 0.807 112 A CB -0.133 18.889 19.000 0.037 0.000 1.055 112 A HN 0.488 nan 8.150 nan 0.000 0.492 113 D N -0.501 119.918 120.400 0.032 0.000 2.387 113 D HA 0.374 5.014 4.640 0.000 0.000 0.251 113 D C 1.351 177.670 176.300 0.031 0.000 1.141 113 D CA -0.136 53.881 54.000 0.028 0.000 0.987 113 D CB 0.843 41.659 40.800 0.027 0.000 1.116 113 D HN 0.323 nan 8.370 nan 0.000 0.491 114 I N -1.865 118.715 120.570 0.017 0.000 4.014 114 I HA -0.340 3.830 4.170 0.000 0.000 0.127 114 I C 1.075 177.197 176.117 0.008 0.000 0.414 114 I CA 1.539 62.847 61.300 0.013 0.000 1.230 114 I CB -2.814 35.191 38.000 0.010 0.000 1.086 114 I HN 0.592 nan 8.210 nan 0.000 0.197 115 T N -0.398 114.156 114.554 0.001 0.000 2.868 115 T HA 0.218 4.568 4.350 0.000 0.000 0.292 115 T C 1.100 175.787 174.700 -0.022 0.000 1.028 115 T CA 0.115 62.205 62.100 -0.016 0.000 1.059 115 T CB 1.531 70.380 68.868 -0.032 0.000 0.991 115 T HN 0.154 nan 8.240 nan 0.000 0.531 116 D N 1.364 121.741 120.400 -0.039 0.000 2.310 116 D HA -0.019 4.621 4.640 0.000 0.000 0.212 116 D C 2.097 178.354 176.300 -0.071 0.000 0.965 116 D CA 1.167 55.145 54.000 -0.036 0.000 0.879 116 D CB -0.282 40.500 40.800 -0.031 0.000 0.921 116 D HN 0.774 nan 8.370 nan 0.000 0.510 117 A N 0.254 122.988 122.820 -0.143 0.000 2.066 117 A HA 0.069 4.389 4.320 0.000 0.000 0.218 117 A C 1.034 178.595 177.584 -0.038 0.000 1.157 117 A CA 0.489 52.409 52.037 -0.196 0.000 0.670 117 A CB 0.471 19.247 19.000 -0.373 0.000 0.804 117 A HN 0.063 nan 8.150 nan 0.000 0.453 118 V N 0.442 120.351 119.914 -0.008 0.000 2.577 118 V HA 0.442 4.562 4.120 0.000 0.000 0.303 118 V C -0.734 175.398 176.094 0.064 0.000 1.042 118 V CA -0.726 61.599 62.300 0.041 0.000 0.872 118 V CB 1.757 33.615 31.823 0.058 0.000 0.998 118 V HN 0.406 nan 8.190 nan 0.000 0.423 119 K N 2.991 123.459 120.400 0.113 0.000 2.527 119 K HA 0.665 4.985 4.320 0.000 0.000 0.260 119 K C -1.454 175.299 176.600 0.256 0.000 0.937 119 K CA -0.896 55.493 56.287 0.170 0.000 0.826 119 K CB 2.989 35.612 32.500 0.205 0.000 1.359 119 K HN 0.344 nan 8.250 nan 0.000 0.434 120 V N 2.243 122.272 119.914 0.192 0.000 2.530 120 V HA 0.084 4.204 4.120 0.000 0.000 0.282 120 V C 0.330 176.529 176.094 0.175 0.000 1.048 120 V CA -0.546 61.858 62.300 0.173 0.000 0.997 120 V CB 1.349 33.221 31.823 0.081 0.000 0.987 120 V HN 0.519 nan 8.190 nan 0.000 0.477 121 V N 4.121 124.115 119.914 0.133 0.000 2.881 121 V HA 0.243 4.363 4.120 0.000 0.000 0.303 121 V C 0.362 176.390 176.094 -0.109 0.000 1.070 121 V CA -0.208 62.026 62.300 -0.111 0.000 1.074 121 V CB 1.757 33.369 31.823 -0.351 0.000 1.012 121 V HN 1.028 nan 8.190 nan 0.000 0.482 122 E N 3.766 123.862 120.200 -0.173 0.000 2.259 122 E HA 0.402 4.752 4.350 0.000 0.000 0.281 122 E C -0.653 175.879 176.600 -0.113 0.000 1.027 122 E CA -0.052 56.285 56.400 -0.106 0.000 0.838 122 E CB 0.913 30.558 29.700 -0.093 0.000 1.066 122 E HN 0.584 nan 8.360 nan 0.000 0.401 123 L N 6.196 127.381 121.223 -0.063 0.000 2.418 123 L HA 0.440 4.780 4.340 0.000 0.000 0.265 123 L C -1.693 175.155 176.870 -0.036 0.000 1.143 123 L CA -1.903 52.911 54.840 -0.043 0.000 0.809 123 L CB 0.704 42.754 42.059 -0.015 0.000 1.124 123 L HN 0.551 nan 8.230 nan 0.000 0.456 124 P HA 0.219 nan 4.420 nan 0.000 0.276 124 P C -0.883 176.414 177.300 -0.006 0.000 1.244 124 P CA -0.269 62.821 63.100 -0.017 0.000 0.801 124 P CB 1.414 33.109 31.700 -0.009 0.000 1.006 129 E N 2.024 122.217 120.200 -0.011 0.000 2.398 129 E HA 0.354 4.704 4.350 0.000 0.000 0.263 129 E C -2.132 174.460 176.600 -0.014 0.000 1.046 129 E CA -1.233 55.159 56.400 -0.013 0.000 0.908 129 E CB -0.556 29.133 29.700 -0.018 0.000 0.963 129 E HN 0.165 nan 8.360 nan 0.000 0.431 130 P HA 0.158 nan 4.420 nan 0.000 0.281 130 P C -0.412 176.877 177.300 -0.017 0.000 1.252 130 P CA -0.236 62.855 63.100 -0.016 0.000 0.778 130 P CB 0.838 32.528 31.700 -0.017 0.000 0.895 131 E N 2.460 122.651 120.200 -0.015 0.000 2.415 131 E HA 0.086 4.436 4.350 0.000 0.000 0.263 131 E C -0.381 176.208 176.600 -0.019 0.000 0.995 131 E CA -0.433 55.958 56.400 -0.016 0.000 0.915 131 E CB 0.540 30.233 29.700 -0.011 0.000 0.951 131 E HN 0.175 nan 8.360 nan 0.000 0.449 132 V N 4.568 124.469 119.914 -0.021 0.000 2.673 132 V HA 0.193 4.313 4.120 0.000 0.000 0.303 132 V C 1.466 177.546 176.094 -0.023 0.000 1.046 132 V CA 1.487 63.771 62.300 -0.026 0.000 1.126 132 V CB 0.697 32.505 31.823 -0.025 0.000 0.934 132 V HN 1.083 nan 8.190 nan 0.000 0.487 133 G N 3.620 112.402 108.800 -0.029 0.000 2.213 133 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 133 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 133 G C 0.403 175.292 174.900 -0.018 0.000 0.991 133 G CA 0.243 45.329 45.100 -0.023 0.000 0.629 133 G HN 1.255 nan 8.290 nan 0.000 0.517 134 S N -0.060 115.629 115.700 -0.018 0.000 2.614 134 S HA 0.657 5.127 4.470 0.000 0.000 0.265 134 S C 0.153 174.747 174.600 -0.010 0.000 1.303 134 S CA 0.653 58.849 58.200 -0.008 0.000 1.000 134 S CB 1.757 64.953 63.200 -0.006 0.000 0.935 134 S HN 0.554 nan 8.310 nan 0.000 0.551 135 T N 1.499 116.058 114.554 0.010 0.000 2.837 135 T HA 0.584 4.934 4.350 0.000 0.000 0.285 135 T C -0.232 174.485 174.700 0.028 0.000 0.984 135 T CA -0.466 61.649 62.100 0.024 0.000 1.049 135 T CB 0.129 69.033 68.868 0.060 0.000 0.947 135 T HN 0.817 nan 8.240 nan 0.000 0.472 136 c N 2.481 121.096 118.600 0.026 0.000 3.119 136 c HA 0.866 5.436 4.570 0.000 0.000 0.359 136 c C -0.665 173.461 174.090 0.059 0.000 1.486 136 c CA -0.907 55.441 56.329 0.031 0.000 1.556 136 c CB 1.347 43.857 42.510 0.001 0.000 2.063 136 c HN 0.802 nan 8.230 nan 0.000 0.454 137 L N 1.088 122.346 121.223 0.059 0.000 2.408 137 L HA 0.822 5.162 4.340 0.000 0.000 0.268 137 L C -0.441 176.448 176.870 0.030 0.000 0.986 137 L CA -0.045 54.833 54.840 0.064 0.000 0.820 137 L CB 1.535 43.666 42.059 0.120 0.000 1.303 137 L HN 0.931 nan 8.230 nan 0.000 0.411 138 A N 2.411 125.217 122.820 -0.024 0.000 2.374 138 A HA 0.927 5.247 4.320 0.000 0.000 0.317 138 A C -0.895 176.632 177.584 -0.095 0.000 1.094 138 A CA -0.064 51.953 52.037 -0.033 0.000 0.765 138 A CB 1.567 20.540 19.000 -0.044 0.000 1.268 138 A HN 0.807 nan 8.150 nan 0.000 0.438 139 S N 0.134 115.788 115.700 -0.078 0.000 2.632 139 S HA 0.994 5.464 4.470 0.000 0.000 0.289 139 S C -0.124 174.356 174.600 -0.199 0.000 1.115 139 S CA -0.236 57.855 58.200 -0.182 0.000 0.889 139 S CB 1.763 64.856 63.200 -0.178 0.000 1.116 139 S HN 2.490 nan 8.310 nan 0.000 0.486 140 G N -0.432 108.154 108.800 -0.355 0.000 2.321 140 G HA2 0.354 4.314 3.960 0.000 0.000 0.298 140 G HA3 0.354 4.314 3.960 0.000 0.000 0.298 140 G C -1.432 173.247 174.900 -0.368 0.000 1.385 140 G CA -0.816 44.105 45.100 -0.297 0.000 0.856 140 G HN 0.643 nan 8.290 nan 0.000 0.584 141 W N 1.243 122.520 121.300 -0.039 0.000 3.067 141 W HA 0.409 5.069 4.660 0.000 0.000 0.417 141 W C 1.063 177.591 176.519 0.016 0.000 1.029 141 W CA -0.150 57.098 57.345 -0.162 0.000 1.992 141 W CB 0.854 29.974 29.460 -0.566 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 0.721 109.681 108.800 0.268 0.000 2.653 142 G HA2 0.089 4.049 3.960 0.000 0.000 0.265 142 G HA3 0.089 4.049 3.960 0.000 0.000 0.265 142 G C 0.114 175.123 174.900 0.181 0.000 1.237 142 G CA -0.296 44.992 45.100 0.314 0.000 0.946 142 G HN -0.047 nan 8.290 nan 0.000 0.522 143 S N -1.183 114.504 115.700 -0.021 0.000 2.552 143 S HA -0.004 4.466 4.470 0.000 0.000 0.289 143 S C 1.544 176.055 174.600 -0.148 0.000 1.304 143 S CA 0.032 58.020 58.200 -0.353 0.000 1.063 143 S CB -0.082 62.831 63.200 -0.478 0.000 0.848 143 S HN 0.606 nan 8.310 nan 0.000 0.499 144 I N 0.561 121.050 120.570 -0.136 0.000 3.883 144 I HA 0.478 4.648 4.170 0.000 0.000 0.326 144 I C 0.088 176.179 176.117 -0.042 0.000 1.283 144 I CA -0.135 61.123 61.300 -0.070 0.000 1.161 144 I CB 0.123 38.091 38.000 -0.053 0.000 1.012 144 I HN 0.313 nan 8.210 nan 0.000 0.421 145 E N 2.179 122.357 120.200 -0.037 0.000 2.171 145 E HA 0.327 4.677 4.350 0.000 0.000 0.271 145 E C -1.966 174.689 176.600 0.092 0.000 0.916 145 E CA -2.063 54.341 56.400 0.007 0.000 0.774 145 E CB 2.117 31.805 29.700 -0.021 0.000 1.128 145 E HN -0.066 nan 8.360 nan 0.000 0.403 146 P HA -0.099 nan 4.420 nan 0.000 0.218 146 P C 0.829 178.206 177.300 0.127 0.000 1.149 146 P CA 1.277 64.443 63.100 0.111 0.000 0.817 146 P CB 0.707 32.443 31.700 0.059 0.000 0.785 147 E N -1.825 118.352 120.200 -0.038 0.000 2.564 147 E HA 0.090 4.440 4.350 0.000 0.000 0.203 147 E C -0.032 176.216 176.600 -0.586 0.000 0.867 147 E CA -0.046 56.196 56.400 -0.264 0.000 1.250 147 E CB 0.104 29.711 29.700 -0.155 0.000 1.215 147 E HN 0.032 nan 8.360 nan 0.000 0.566 148 N N 1.105 119.596 118.700 -0.349 0.000 2.678 148 N HA 0.210 4.950 4.740 0.000 0.000 0.231 148 N C -1.337 174.035 175.510 -0.230 0.000 1.038 148 N CA -0.451 52.396 53.050 -0.338 0.000 0.932 148 N CB 0.390 38.775 38.487 -0.171 0.000 1.176 148 N HN -0.008 nan 8.380 nan 0.000 0.511 149 F N 0.740 120.613 119.950 -0.127 0.000 2.629 149 F HA 0.105 4.632 4.527 0.000 0.000 0.369 149 F C 1.323 176.882 175.800 -0.401 0.000 1.125 149 F CA -0.336 57.476 58.000 -0.313 0.000 1.330 149 F CB 0.296 39.103 39.000 -0.323 0.000 1.071 149 F HN 0.173 nan 8.300 nan 0.000 0.595 150 S N 3.408 118.877 115.700 -0.384 0.000 2.677 150 S HA 0.670 5.140 4.470 0.000 0.000 0.283 150 S C -1.223 173.082 174.600 -0.491 0.000 1.159 150 S CA -0.607 57.414 58.200 -0.297 0.000 1.001 150 S CB 0.113 63.240 63.200 -0.122 0.000 1.032 150 S HN 0.315 nan 8.310 nan 0.000 0.487 151 F N 5.622 125.619 119.950 0.078 0.000 2.411 151 F HA 0.477 5.004 4.527 0.000 0.000 0.352 151 F C -1.591 174.236 175.800 0.046 0.000 1.123 151 F CA -1.711 56.325 58.000 0.059 0.000 1.044 151 F CB 1.384 40.426 39.000 0.069 0.000 1.135 151 F HN 0.385 nan 8.300 nan 0.000 0.461 152 P HA 0.181 nan 4.420 nan 0.000 0.278 152 P C -0.405 177.012 177.300 0.195 0.000 1.238 152 P CA -0.316 62.862 63.100 0.130 0.000 0.794 152 P CB 1.675 33.418 31.700 0.071 0.000 0.955 153 D N -0.319 120.177 120.400 0.161 0.000 2.183 153 D HA -0.037 4.603 4.640 0.000 0.000 0.203 153 D C 0.117 176.539 176.300 0.204 0.000 0.969 153 D CA 1.327 55.461 54.000 0.223 0.000 0.842 153 D CB 0.016 40.934 40.800 0.198 0.000 0.957 153 D HN 0.435 nan 8.370 nan 0.000 0.484 154 D N 0.748 121.221 120.400 0.121 0.000 2.177 154 D HA 0.140 4.780 4.640 0.000 0.000 0.247 154 D C 0.245 176.412 176.300 -0.221 0.000 1.063 154 D CA -0.710 53.240 54.000 -0.084 0.000 0.867 154 D CB 2.144 42.901 40.800 -0.072 0.000 1.168 154 D HN -0.071 nan 8.370 nan 0.000 0.445 155 L N 2.836 123.694 121.223 -0.608 0.000 2.540 155 L HA -0.076 4.264 4.340 0.000 0.000 0.276 155 L C 0.015 176.561 176.870 -0.540 0.000 1.212 155 L CA 0.702 54.932 54.840 -1.017 0.000 0.893 155 L CB 0.163 41.622 42.059 -1.000 0.000 1.138 155 L HN 0.198 nan 8.230 nan 0.000 0.491 156 Q N 4.077 123.572 119.800 -0.508 0.000 2.257 156 Q HA 0.470 4.810 4.340 0.000 0.000 0.262 156 Q C -1.008 174.727 176.000 -0.441 0.000 0.997 156 Q CA -0.421 55.159 55.803 -0.372 0.000 0.873 156 Q CB 1.987 30.551 28.738 -0.290 0.000 1.312 156 Q HN 0.707 nan 8.270 nan 0.000 0.450 157 c N 0.730 118.956 118.600 -0.624 0.000 2.712 157 c HA 0.846 5.416 4.570 0.000 0.000 0.308 157 c C -0.485 172.824 174.090 -1.303 0.000 1.201 157 c CA -0.607 55.267 56.329 -0.758 0.000 1.554 157 c CB 2.033 44.199 42.510 -0.573 0.000 2.117 157 c HN 0.639 nan 8.230 nan 0.000 0.480 158 V N 3.163 122.559 119.914 -0.864 0.000 3.077 158 V HA 0.489 4.609 4.120 0.000 0.000 0.299 158 V C -1.767 174.204 176.094 -0.204 0.000 1.276 158 V CA -0.437 61.383 62.300 -0.800 0.000 0.993 158 V CB 2.389 33.958 31.823 -0.423 0.000 1.076 158 V HN 1.000 nan 8.190 nan 0.000 0.434 159 D N 5.834 126.300 120.400 0.109 0.000 2.225 159 D HA 0.506 5.146 4.640 0.000 0.000 0.248 159 D C -0.725 175.737 176.300 0.271 0.000 1.096 159 D CA -0.174 53.968 54.000 0.236 0.000 0.863 159 D CB 1.871 42.880 40.800 0.349 0.000 1.156 159 D HN 0.451 nan 8.370 nan 0.000 0.450 160 L N 0.527 121.818 121.223 0.114 0.000 2.388 160 L HA 0.455 4.795 4.340 0.000 0.000 0.264 160 L C 0.317 177.088 176.870 -0.166 0.000 0.998 160 L CA -1.081 53.720 54.840 -0.066 0.000 0.817 160 L CB 2.415 44.438 42.059 -0.060 0.000 1.338 160 L HN 0.163 nan 8.230 nan 0.000 0.414 161 K N 1.725 121.902 120.400 -0.371 0.000 2.123 161 K HA 0.550 4.870 4.320 0.000 0.000 0.248 161 K C -0.869 175.638 176.600 -0.156 0.000 0.969 161 K CA -0.964 55.195 56.287 -0.213 0.000 0.882 161 K CB 1.998 34.363 32.500 -0.224 0.000 1.080 161 K HN 0.307 nan 8.250 nan 0.000 0.441 162 I N 3.861 124.375 120.570 -0.094 0.000 2.337 162 I HA 0.151 4.321 4.170 0.000 0.000 0.291 162 I C 0.169 176.242 176.117 -0.073 0.000 1.046 162 I CA -0.043 61.212 61.300 -0.074 0.000 1.324 162 I CB -0.131 37.840 38.000 -0.048 0.000 1.409 162 I HN 0.376 nan 8.210 nan 0.000 0.494 163 L N 7.994 129.171 121.223 -0.077 0.000 2.352 163 L HA 0.505 4.845 4.340 0.000 0.000 0.269 163 L C -2.208 174.632 176.870 -0.050 0.000 1.034 163 L CA -1.995 52.806 54.840 -0.065 0.000 0.806 163 L CB 1.013 43.028 42.059 -0.073 0.000 1.244 163 L HN 0.295 nan 8.230 nan 0.000 0.447 164 P HA 0.058 nan 4.420 nan 0.000 0.266 164 P C -0.202 177.078 177.300 -0.033 0.000 1.195 164 P CA 0.047 63.127 63.100 -0.034 0.000 0.768 164 P CB 0.479 32.162 31.700 -0.029 0.000 0.838 165 N N 1.880 120.563 118.700 -0.028 0.000 2.272 165 N HA -0.178 4.562 4.740 0.000 0.000 0.185 165 N C 0.963 176.466 175.510 -0.012 0.000 1.014 165 N CA 1.349 54.387 53.050 -0.019 0.000 0.870 165 N CB -0.569 37.910 38.487 -0.013 0.000 0.975 165 N HN 0.555 nan 8.380 nan 0.000 0.433 166 D N -0.028 120.362 120.400 -0.016 0.000 2.263 166 D HA -0.124 4.516 4.640 0.000 0.000 0.208 166 D C 1.305 177.589 176.300 -0.027 0.000 0.971 166 D CA 0.839 54.831 54.000 -0.014 0.000 0.867 166 D CB -0.219 40.572 40.800 -0.015 0.000 0.929 166 D HN 0.139 nan 8.370 nan 0.000 0.492 167 E N 0.037 120.213 120.200 -0.039 0.000 2.072 167 E HA -0.099 4.251 4.350 0.000 0.000 0.191 167 E C 2.143 178.690 176.600 -0.089 0.000 0.985 167 E CA 0.696 57.059 56.400 -0.062 0.000 0.801 167 E CB -0.614 29.050 29.700 -0.061 0.000 0.750 167 E HN 0.416 nan 8.360 nan 0.000 0.452 168 c N 0.738 119.303 118.600 -0.057 0.000 2.457 168 c HA -0.010 4.560 4.570 0.000 0.000 0.278 168 c C 2.554 176.662 174.090 0.030 0.000 1.309 168 c CA 0.278 56.590 56.329 -0.028 0.000 1.735 168 c CB -0.469 42.061 42.510 0.033 0.000 1.992 168 c HN 0.414 nan 8.230 nan 0.000 0.493 169 K N 0.982 121.405 120.400 0.039 0.000 2.057 169 K HA -0.136 4.184 4.320 0.000 0.000 0.207 169 K C 2.063 178.675 176.600 0.020 0.000 1.049 169 K CA 1.300 57.627 56.287 0.066 0.000 0.931 169 K CB -0.106 32.422 32.500 0.046 0.000 0.714 169 K HN 0.502 nan 8.250 nan 0.000 0.440 170 K N 0.271 120.651 120.400 -0.033 0.000 2.097 170 K HA -0.051 4.269 4.320 0.000 0.000 0.205 170 K C 2.174 178.706 176.600 -0.113 0.000 1.050 170 K CA 1.107 57.360 56.287 -0.056 0.000 0.938 170 K CB -0.042 32.421 32.500 -0.061 0.000 0.718 170 K HN 0.112 nan 8.250 nan 0.000 0.442 171 A N 1.340 124.022 122.820 -0.228 0.000 1.968 171 A HA -0.072 4.248 4.320 0.000 0.000 0.217 171 A C 0.570 177.889 177.584 -0.441 0.000 1.169 171 A CA 0.945 52.722 52.037 -0.433 0.000 0.638 171 A CB -0.217 18.356 19.000 -0.712 0.000 0.812 171 A HN 0.191 nan 8.150 nan 0.000 0.446 172 H N -1.877 117.236 119.070 0.072 0.000 2.524 172 H HA 0.394 4.950 4.556 0.000 0.000 0.353 172 H C 0.753 176.161 175.328 0.132 0.000 1.136 172 H CA -0.582 55.561 56.048 0.158 0.000 1.193 172 H CB 1.845 31.833 29.762 0.377 0.000 1.558 172 H HN -0.065 nan 8.280 nan 0.000 0.515 173 V N 1.622 121.676 119.914 0.233 0.000 2.871 173 V HA -0.125 3.995 4.120 0.000 0.000 0.256 173 V C 0.643 176.807 176.094 0.117 0.000 1.082 173 V CA 1.036 63.417 62.300 0.135 0.000 1.105 173 V CB -0.327 31.552 31.823 0.092 0.000 0.713 173 V HN 0.611 nan 8.190 nan 0.000 0.473 174 Q N 0.601 120.468 119.800 0.111 0.000 2.421 174 Q HA 0.179 4.519 4.340 0.000 0.000 0.255 174 Q C 0.255 176.314 176.000 0.098 0.000 1.013 174 Q CA 0.332 56.116 55.803 -0.031 0.000 0.895 174 Q CB 0.209 28.688 28.738 -0.433 0.000 1.271 174 Q HN 0.324 nan 8.270 nan 0.000 0.460 175 K N 0.586 121.024 120.400 0.062 0.000 2.448 175 K HA 0.194 4.514 4.320 0.000 0.000 0.278 175 K C -1.146 175.618 176.600 0.274 0.000 1.009 175 K CA -0.067 56.303 56.287 0.139 0.000 0.995 175 K CB 0.380 32.937 32.500 0.095 0.000 0.917 175 K HN 0.360 nan 8.250 nan 0.000 0.481 176 V N 4.846 124.922 119.914 0.271 0.000 2.376 176 V HA 0.208 4.328 4.120 0.000 0.000 0.287 176 V C 0.114 176.319 176.094 0.185 0.000 1.015 176 V CA -0.699 61.781 62.300 0.300 0.000 0.834 176 V CB 1.267 33.248 31.823 0.263 0.000 1.001 176 V HN 1.037 nan 8.190 nan 0.000 0.428 177 T N -0.341 114.326 114.554 0.189 0.000 2.919 177 T HA 0.381 4.731 4.350 0.000 0.000 0.282 177 T C 0.539 175.256 174.700 0.029 0.000 1.020 177 T CA -0.664 61.511 62.100 0.125 0.000 0.994 177 T CB 1.638 70.642 68.868 0.226 0.000 1.180 177 T HN 0.381 nan 8.240 nan 0.000 0.566 178 D N -0.350 119.967 120.400 -0.139 0.000 2.310 178 D HA 0.041 4.681 4.640 0.000 0.000 0.212 178 D C 0.976 177.064 176.300 -0.353 0.000 0.965 178 D CA 0.805 54.632 54.000 -0.287 0.000 0.879 178 D CB -0.359 40.184 40.800 -0.428 0.000 0.921 178 D HN 0.587 nan 8.370 nan 0.000 0.510 179 F N -0.263 119.705 119.950 0.031 0.000 2.804 179 F HA 0.197 4.724 4.527 0.000 0.000 0.303 179 F C 1.004 176.879 175.800 0.126 0.000 1.154 179 F CA 0.117 58.156 58.000 0.065 0.000 1.401 179 F CB -0.151 38.879 39.000 0.049 0.000 1.106 179 F HN -0.223 nan 8.300 nan 0.000 0.568 180 M N 0.056 119.765 119.600 0.182 0.000 2.662 180 M HA 0.497 4.977 4.480 0.000 0.000 0.310 180 M C -0.949 175.380 176.300 0.049 0.000 1.204 180 M CA -0.603 54.780 55.300 0.137 0.000 0.891 180 M CB 2.848 35.538 32.600 0.150 0.000 1.732 180 M HN -0.205 nan 8.290 nan 0.000 0.467 181 L N 0.732 121.963 121.223 0.012 0.000 2.334 181 L HA 0.541 4.881 4.340 0.000 0.000 0.276 181 L C -1.021 175.806 176.870 -0.071 0.000 1.014 181 L CA -0.778 54.048 54.840 -0.023 0.000 0.815 181 L CB 2.054 44.103 42.059 -0.017 0.000 1.268 181 L HN 0.738 nan 8.230 nan 0.000 0.428 182 c N 4.009 122.567 118.600 -0.070 0.000 2.285 182 c HA 0.744 5.314 4.570 0.000 0.000 0.335 182 c C -0.134 173.900 174.090 -0.094 0.000 1.267 182 c CA -0.301 55.973 56.329 -0.092 0.000 1.762 182 c CB 0.174 42.645 42.510 -0.066 0.000 2.365 182 c HN 0.535 nan 8.230 nan 0.000 0.527 183 V N 6.620 126.468 119.914 -0.110 0.000 2.709 183 V HA 0.982 5.102 4.120 0.000 0.000 0.308 183 V C 0.605 176.632 176.094 -0.113 0.000 1.062 183 V CA 0.683 62.917 62.300 -0.110 0.000 0.901 183 V CB 1.145 32.909 31.823 -0.098 0.000 1.003 183 V HN 1.368 nan 8.190 nan 0.000 0.425 184 G N 2.777 111.473 108.800 -0.173 0.000 2.288 184 G HA2 0.156 4.116 3.960 0.000 0.000 0.227 184 G HA3 0.156 4.116 3.960 0.000 0.000 0.227 184 G C -0.515 174.129 174.900 -0.426 0.000 1.339 184 G CA 0.056 45.048 45.100 -0.180 0.000 1.057 184 G HN 0.647 nan 8.290 nan 0.000 0.470 185 H N -0.728 118.341 119.070 -0.001 0.000 5.222 185 H HA 0.465 5.021 4.556 0.000 0.000 0.087 185 H C 1.388 176.714 175.328 -0.004 0.000 1.302 185 H CA 0.477 56.527 56.048 0.003 0.000 0.468 185 H CB 0.257 30.027 29.762 0.014 0.000 1.605 185 H HN 0.908 nan 8.280 nan 0.000 0.105 186 G N -1.430 107.423 108.800 0.088 0.000 2.782 186 G HA2 0.404 4.364 3.960 0.000 0.000 0.201 186 G HA3 0.404 4.364 3.960 0.000 0.000 0.201 186 G C 0.784 175.718 174.900 0.056 0.000 1.374 186 G CA 0.194 45.344 45.100 0.084 0.000 1.039 186 G HN 0.724 nan 8.290 nan 0.000 0.576 187 G N -0.911 107.917 108.800 0.046 0.000 2.900 187 G HA2 -0.263 3.697 3.960 0.000 0.000 0.223 187 G HA3 -0.263 3.697 3.960 0.000 0.000 0.223 187 G C 0.521 175.431 174.900 0.016 0.000 1.293 187 G CA 0.862 45.973 45.100 0.017 0.000 0.792 187 G HN 0.734 nan 8.290 nan 0.000 0.527 188 K N 1.226 121.639 120.400 0.022 0.000 2.235 188 K HA 0.618 4.938 4.320 0.000 0.000 0.266 188 K C -1.153 175.516 176.600 0.115 0.000 0.980 188 K CA -0.468 55.847 56.287 0.046 0.000 0.849 188 K CB 1.865 34.371 32.500 0.012 0.000 1.098 188 K HN 0.317 nan 8.250 nan 0.000 0.445 189 D N 0.587 121.018 120.400 0.051 0.000 2.694 189 D HA 0.096 4.736 4.640 0.000 0.000 0.260 189 D C -0.954 175.344 176.300 -0.003 0.000 1.250 189 D CA -0.346 53.679 54.000 0.042 0.000 0.763 189 D CB 1.336 42.172 40.800 0.061 0.000 1.311 189 D HN 0.468 nan 8.370 nan 0.000 0.420 190 T N -1.418 113.130 114.554 -0.010 0.000 2.788 190 T HA 0.637 4.987 4.350 0.000 0.000 0.280 190 T C 0.392 175.085 174.700 -0.012 0.000 0.984 190 T CA -0.431 61.655 62.100 -0.023 0.000 0.972 190 T CB 1.142 69.998 68.868 -0.020 0.000 1.039 190 T HN 0.559 nan 8.240 nan 0.000 0.530 191 C N -0.425 118.863 119.300 -0.021 0.000 3.316 191 C HA 0.572 5.032 4.460 0.000 0.000 0.360 191 C C -0.456 174.485 174.990 -0.081 0.000 1.560 191 C CA -0.747 58.240 59.018 -0.052 0.000 1.229 191 C CB 1.176 28.874 27.740 -0.070 0.000 1.823 191 C HN 0.929 nan 8.230 nan 0.000 0.440 192 V N 2.810 122.581 119.914 -0.239 0.000 2.557 192 V HA 0.432 4.552 4.120 0.000 0.000 0.301 192 V C 1.471 177.585 176.094 0.032 0.000 1.026 192 V CA 2.307 64.478 62.300 -0.216 0.000 1.137 192 V CB 0.204 31.673 31.823 -0.591 0.000 0.917 192 V HN 1.583 nan 8.190 nan 0.000 0.484 193 G N 3.659 112.514 108.800 0.092 0.000 2.238 193 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 193 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 193 G C 0.471 175.522 174.900 0.251 0.000 0.996 193 G CA 0.208 45.438 45.100 0.217 0.000 0.632 193 G HN 0.646 nan 8.290 nan 0.000 0.503 194 D N 1.157 121.650 120.400 0.155 0.000 2.333 194 D HA 0.141 4.781 4.640 0.000 0.000 0.208 194 D C 1.906 178.267 176.300 0.102 0.000 0.984 194 D CA 0.989 55.067 54.000 0.129 0.000 0.873 194 D CB 0.152 40.986 40.800 0.056 0.000 0.935 194 D HN 0.699 nan 8.370 nan 0.000 0.521 195 S N -0.629 115.134 115.700 0.105 0.000 2.563 195 S HA 0.278 4.748 4.470 0.000 0.000 0.284 195 S C 1.503 176.124 174.600 0.035 0.000 1.331 195 S CA 0.416 58.686 58.200 0.116 0.000 1.047 195 S CB 1.367 64.743 63.200 0.293 0.000 0.859 195 S HN 0.374 nan 8.310 nan 0.000 0.514 196 G N 1.805 110.599 108.800 -0.010 0.000 2.253 196 G HA2 -0.130 3.830 3.960 0.000 0.000 0.251 196 G HA3 -0.130 3.830 3.960 0.000 0.000 0.251 196 G C 0.577 175.494 174.900 0.029 0.000 0.998 196 G CA 0.190 45.264 45.100 -0.044 0.000 0.621 196 G HN 1.464 nan 8.290 nan 0.000 0.524 197 G N 0.742 109.580 108.800 0.063 0.000 2.588 197 G HA2 0.656 4.616 3.960 0.000 0.000 0.281 197 G HA3 0.656 4.616 3.960 0.000 0.000 0.281 197 G C -2.029 172.921 174.900 0.084 0.000 1.236 197 G CA -0.351 44.806 45.100 0.096 0.000 0.969 197 G HN 0.361 nan 8.290 nan 0.000 0.504 198 P HA 0.305 nan 4.420 nan 0.000 0.281 198 P C -1.120 176.216 177.300 0.060 0.000 1.249 198 P CA -0.478 62.681 63.100 0.098 0.000 0.810 198 P CB 1.951 33.770 31.700 0.198 0.000 1.008 199 L N 3.745 124.979 121.223 0.019 0.000 2.377 199 L HA 0.415 4.755 4.340 0.000 0.000 0.270 199 L C -0.674 176.185 176.870 -0.019 0.000 0.991 199 L CA -0.477 54.366 54.840 0.005 0.000 0.851 199 L CB 0.856 42.910 42.059 -0.009 0.000 1.218 199 L HN 0.210 nan 8.230 nan 0.000 0.420 200 M N 4.312 123.910 119.600 -0.004 0.000 2.209 200 M HA 0.445 4.925 4.480 0.000 0.000 0.355 200 M C -0.953 175.338 176.300 -0.015 0.000 1.171 200 M CA -0.150 55.123 55.300 -0.045 0.000 1.069 200 M CB 1.048 33.642 32.600 -0.009 0.000 1.622 200 M HN 0.568 nan 8.290 nan 0.000 0.459 201 c N 2.312 120.890 118.600 -0.036 0.000 2.446 201 c HA 0.515 5.085 4.570 0.000 0.000 0.329 201 c C 0.091 174.170 174.090 -0.019 0.000 1.166 201 c CA -0.877 55.444 56.329 -0.014 0.000 1.341 201 c CB 0.770 43.270 42.510 -0.017 0.000 1.970 201 c HN 1.025 nan 8.230 nan 0.000 0.452 208 V N -1.226 118.609 119.914 -0.131 0.000 2.914 208 V HA 0.858 4.978 4.120 0.000 0.000 0.314 208 V C -0.198 175.788 176.094 -0.179 0.000 1.084 208 V CA -1.552 60.653 62.300 -0.160 0.000 0.963 208 V CB 2.122 33.891 31.823 -0.091 0.000 1.025 208 V HN 0.272 nan 8.190 nan 0.000 0.432 209 L N 3.042 124.144 121.223 -0.202 0.000 2.361 209 L HA 0.413 4.753 4.340 0.000 0.000 0.278 209 L C 0.960 177.787 176.870 -0.073 0.000 1.113 209 L CA 0.957 55.697 54.840 -0.166 0.000 0.849 209 L CB 0.612 42.570 42.059 -0.168 0.000 1.155 209 L HN 0.841 nan 8.230 nan 0.000 0.452 210 Q N 3.921 123.692 119.800 -0.048 0.000 2.353 210 Q HA 0.408 4.748 4.340 0.000 0.000 0.240 210 Q C 0.370 176.378 176.000 0.013 0.000 0.868 210 Q CA 0.586 56.382 55.803 -0.012 0.000 0.944 210 Q CB 1.403 30.131 28.738 -0.017 0.000 1.104 210 Q HN 0.814 nan 8.270 nan 0.000 0.531 211 G N -0.219 108.583 108.800 0.003 0.000 2.690 211 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 211 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 211 G C -1.511 173.398 174.900 0.016 0.000 1.403 211 G CA -0.346 44.765 45.100 0.018 0.000 0.864 211 G HN -0.091 nan 8.290 nan 0.000 0.480 212 V N 1.075 121.001 119.914 0.020 0.000 2.378 212 V HA 0.356 4.476 4.120 0.000 0.000 0.288 212 V C 0.483 176.587 176.094 0.016 0.000 1.016 212 V CA -0.649 61.660 62.300 0.015 0.000 0.840 212 V CB 1.305 33.125 31.823 -0.004 0.000 0.994 212 V HN 0.823 nan 8.190 nan 0.000 0.431 213 T N 3.631 118.197 114.554 0.020 0.000 2.866 213 T HA 0.047 4.397 4.350 0.000 0.000 0.293 213 T C 0.997 175.736 174.700 0.066 0.000 1.005 213 T CA 0.975 63.088 62.100 0.022 0.000 1.162 213 T CB 0.855 69.739 68.868 0.026 0.000 0.968 213 T HN 0.837 nan 8.240 nan 0.000 0.530 214 S N 2.967 118.713 115.700 0.077 0.000 3.249 214 S HA 0.399 4.869 4.470 0.000 0.000 0.237 214 S C -0.684 174.105 174.600 0.316 0.000 1.007 214 S CA -0.456 57.885 58.200 0.235 0.000 0.811 214 S CB 0.456 63.814 63.200 0.263 0.000 0.832 214 S HN 0.855 nan 8.310 nan 0.000 0.573 215 W N -0.097 121.180 121.300 -0.038 0.000 3.005 215 W HA 0.659 5.319 4.660 -0.000 0.000 0.343 215 W C -0.373 176.062 176.519 -0.140 0.000 1.243 215 W CA -0.544 56.712 57.345 -0.149 0.000 1.186 215 W CB 0.315 29.581 29.460 -0.323 0.000 1.453 215 W HN 0.462 nan 8.180 nan 0.000 0.575 216 G N -0.014 108.878 108.800 0.153 0.000 2.570 216 G HA2 0.465 4.425 3.960 0.000 0.000 0.310 216 G HA3 0.465 4.425 3.960 0.000 0.000 0.310 216 G C -2.822 172.204 174.900 0.209 0.000 1.266 216 G CA -0.943 44.173 45.100 0.027 0.000 0.825 216 G HN 0.771 nan 8.290 nan 0.000 0.483 217 Y N 0.135 120.510 120.300 0.124 0.000 2.360 217 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 217 Y C -0.461 175.524 175.900 0.142 0.000 1.039 217 Y CA -0.815 57.389 58.100 0.175 0.000 1.109 217 Y CB 2.045 40.659 38.460 0.258 0.000 1.201 217 Y HN 0.346 nan 8.280 nan 0.000 0.458 218 V N 8.802 128.395 119.914 -0.536 0.000 2.513 218 V HA 0.378 4.498 4.120 0.000 0.000 0.299 218 V C -1.889 173.726 176.094 -0.798 0.000 1.035 218 V CA -1.804 60.279 62.300 -0.363 0.000 0.889 218 V CB 1.372 33.150 31.823 -0.075 0.000 0.988 218 V HN 0.791 nan 8.190 nan 0.000 0.440 219 P HA 0.115 nan 4.420 nan 0.000 0.335 219 P C 1.171 178.516 177.300 0.074 0.000 1.416 219 P CA 0.811 63.887 63.100 -0.040 0.000 0.828 219 P CB 0.054 31.767 31.700 0.022 0.000 1.966 220 G N -1.764 107.110 108.800 0.123 0.000 2.360 220 G HA2 -0.276 3.684 3.960 0.000 0.000 0.302 220 G HA3 -0.276 3.684 3.960 0.000 0.000 0.302 220 G C 0.226 175.195 174.900 0.116 0.000 0.985 220 G CA 1.028 46.191 45.100 0.104 0.000 0.767 220 G HN 0.535 nan 8.290 nan 0.000 0.513 221 T N 2.002 116.659 114.554 0.170 0.000 2.901 221 T HA 0.403 4.753 4.350 0.000 0.000 0.301 221 T C -1.792 172.958 174.700 0.084 0.000 1.012 221 T CA -0.498 61.697 62.100 0.158 0.000 1.135 221 T CB 1.319 70.362 68.868 0.291 0.000 0.936 221 T HN 0.048 nan 8.240 nan 0.000 0.539 222 P HA 0.081 nan 4.420 nan 0.000 0.267 222 P C 0.297 177.584 177.300 -0.020 0.000 1.200 222 P CA -0.086 63.026 63.100 0.021 0.000 0.772 222 P CB 0.257 31.966 31.700 0.015 0.000 0.855 223 N N 0.588 119.270 118.700 -0.030 0.000 2.708 223 N HA -0.184 4.556 4.740 0.000 0.000 0.249 223 N C -0.504 174.921 175.510 -0.141 0.000 1.097 223 N CA 1.107 54.111 53.050 -0.076 0.000 0.710 223 N CB -0.812 37.628 38.487 -0.079 0.000 1.032 223 N HN 0.503 nan 8.380 nan 0.000 0.551 224 K N -0.379 119.960 120.400 -0.101 0.000 3.207 224 K HA 0.246 4.566 4.320 0.000 0.000 0.166 224 K C -2.439 174.178 176.600 0.029 0.000 1.079 224 K CA -0.983 55.232 56.287 -0.121 0.000 0.818 224 K CB 1.866 34.300 32.500 -0.110 0.000 0.967 224 K HN 0.129 nan 8.250 nan 0.000 0.594 225 P HA 0.097 nan 4.420 nan 0.000 0.272 225 P C 0.082 177.421 177.300 0.065 0.000 1.230 225 P CA -0.059 63.051 63.100 0.016 0.000 0.788 225 P CB 0.952 32.628 31.700 -0.040 0.000 0.949 226 S N -0.371 115.308 115.700 -0.034 0.000 2.707 226 S HA 0.474 4.944 4.470 0.000 0.000 0.276 226 S C -0.092 174.316 174.600 -0.320 0.000 1.179 226 S CA -0.611 57.490 58.200 -0.166 0.000 0.992 226 S CB 0.769 63.898 63.200 -0.118 0.000 1.030 226 S HN 0.265 nan 8.310 nan 0.000 0.554 227 V N 0.816 120.381 119.914 -0.582 0.000 2.656 227 V HA 0.806 4.926 4.120 0.000 0.000 0.307 227 V C -0.136 175.727 176.094 -0.384 0.000 1.051 227 V CA -0.692 61.235 62.300 -0.622 0.000 0.893 227 V CB 1.334 32.371 31.823 -1.310 0.000 0.999 227 V HN 0.971 nan 8.190 nan 0.000 0.426 228 A N 3.467 126.178 122.820 -0.182 0.000 2.384 228 A HA 0.883 5.203 4.320 0.000 0.000 0.312 228 A C -0.615 176.978 177.584 0.015 0.000 1.113 228 A CA -0.688 51.312 52.037 -0.062 0.000 0.779 228 A CB 1.706 20.682 19.000 -0.040 0.000 1.307 228 A HN 0.658 nan 8.150 nan 0.000 0.436 229 V N 1.663 121.609 119.914 0.053 0.000 2.572 229 V HA 0.143 4.263 4.120 0.000 0.000 0.291 229 V C 1.096 177.277 176.094 0.145 0.000 1.039 229 V CA 0.037 62.398 62.300 0.102 0.000 1.055 229 V CB 0.763 32.583 31.823 -0.006 0.000 0.969 229 V HN 0.838 nan 8.190 nan 0.000 0.482 230 R N 4.062 124.709 120.500 0.244 0.000 2.441 230 R HA 0.181 4.521 4.340 0.000 0.000 0.300 230 R C 0.829 177.310 176.300 0.300 0.000 1.284 230 R CA -0.254 55.968 56.100 0.203 0.000 1.069 230 R CB 0.259 30.651 30.300 0.153 0.000 1.087 230 R HN 0.696 nan 8.270 nan 0.000 0.519 231 V N 5.026 125.071 119.914 0.218 0.000 2.380 231 V HA -0.311 3.809 4.120 0.000 0.000 0.251 231 V C 2.098 178.329 176.094 0.229 0.000 1.063 231 V CA 1.676 64.123 62.300 0.245 0.000 1.055 231 V CB -0.576 31.323 31.823 0.125 0.000 0.657 231 V HN 0.694 nan 8.190 nan 0.000 0.455 232 L N 0.333 121.634 121.223 0.130 0.000 2.127 232 L HA -0.154 4.186 4.340 0.000 0.000 0.211 232 L C 2.417 179.325 176.870 0.063 0.000 1.089 232 L CA 2.095 56.982 54.840 0.079 0.000 0.757 232 L CB -0.646 41.434 42.059 0.034 0.000 0.899 232 L HN 0.302 nan 8.230 nan 0.000 0.434 233 S N -1.646 114.074 115.700 0.033 0.000 2.474 233 S HA -0.092 4.378 4.470 0.000 0.000 0.235 233 S C 0.993 175.410 174.600 -0.305 0.000 0.997 233 S CA 0.969 59.079 58.200 -0.150 0.000 0.949 233 S CB -0.325 62.739 63.200 -0.227 0.000 0.766 233 S HN 0.589 nan 8.310 nan 0.000 0.517 234 Y N -0.686 119.725 120.300 0.185 0.000 2.557 234 Y HA 0.338 4.888 4.550 0.000 0.000 0.247 234 Y C 1.720 177.775 175.900 0.258 0.000 1.164 234 Y CA -0.508 57.743 58.100 0.252 0.000 1.218 234 Y CB -0.138 38.470 38.460 0.246 0.000 1.210 234 Y HN -0.023 nan 8.280 nan 0.000 0.529 235 V N 0.771 120.832 119.914 0.244 0.000 2.332 235 V HA -0.354 3.766 4.120 0.000 0.000 0.248 235 V C 2.487 178.651 176.094 0.116 0.000 1.055 235 V CA 2.383 64.773 62.300 0.151 0.000 1.038 235 V CB -0.308 31.563 31.823 0.080 0.000 0.651 235 V HN 0.382 nan 8.190 nan 0.000 0.450 236 K N -1.070 119.405 120.400 0.126 0.000 2.026 236 K HA -0.278 4.042 4.320 0.000 0.000 0.208 236 K C 2.029 178.696 176.600 0.111 0.000 1.048 236 K CA 2.174 58.514 56.287 0.088 0.000 0.929 236 K CB -0.383 32.170 32.500 0.089 0.000 0.713 236 K HN 0.555 nan 8.250 nan 0.000 0.439 237 W N 1.510 122.847 121.300 0.061 0.000 2.358 237 W HA -0.127 4.533 4.660 0.000 0.000 0.303 237 W C 1.479 177.983 176.519 -0.025 0.000 1.208 237 W CA 1.532 58.912 57.345 0.057 0.000 1.274 237 W CB -0.152 29.444 29.460 0.226 0.000 1.138 237 W HN 0.032 nan 8.180 nan 0.000 0.515 238 I N 0.626 121.180 120.570 -0.027 0.000 2.179 238 I HA -0.312 3.858 4.170 0.000 0.000 0.242 238 I C 2.320 178.149 176.117 -0.480 0.000 1.088 238 I CA 1.965 63.049 61.300 -0.360 0.000 1.357 238 I CB -0.674 37.290 38.000 -0.060 0.000 1.051 238 I HN 0.040 nan 8.210 nan 0.000 0.409 239 E N 0.704 120.740 120.200 -0.274 0.000 2.077 239 E HA -0.233 4.117 4.350 0.000 0.000 0.193 239 E C 1.743 178.137 176.600 -0.343 0.000 0.989 239 E CA 1.421 57.655 56.400 -0.276 0.000 0.800 239 E CB -0.116 29.499 29.700 -0.142 0.000 0.746 239 E HN 0.457 nan 8.360 nan 0.000 0.452 240 D N 0.061 120.276 120.400 -0.308 0.000 2.117 240 D HA -0.103 4.537 4.640 0.000 0.000 0.197 240 D C 1.986 178.020 176.300 -0.443 0.000 0.987 240 D CA 1.272 55.096 54.000 -0.292 0.000 0.829 240 D CB -0.475 40.211 40.800 -0.190 0.000 0.961 240 D HN 0.079 nan 8.370 nan 0.000 0.460 241 T N 0.915 115.049 114.554 -0.700 0.000 2.746 241 T HA -0.071 4.279 4.350 0.000 0.000 0.267 241 T C 2.219 176.331 174.700 -0.980 0.000 1.039 241 T CA 0.584 62.157 62.100 -0.878 0.000 1.142 241 T CB -0.182 67.907 68.868 -1.298 0.000 0.866 241 T HN 0.150 nan 8.240 nan 0.000 0.444 242 I N 1.196 121.085 120.570 -1.135 0.000 2.252 242 I HA -0.156 4.014 4.170 0.000 0.000 0.245 242 I C 2.888 178.645 176.117 -0.600 0.000 1.102 242 I CA 1.058 61.587 61.300 -1.285 0.000 1.385 242 I CB -0.413 36.828 38.000 -1.265 0.000 1.064 242 I HN 0.193 nan 8.210 nan 0.000 0.414 243 A N 0.293 122.855 122.820 -0.429 0.000 1.933 243 A HA -0.205 4.115 4.320 0.000 0.000 0.218 243 A C 2.122 179.603 177.584 -0.173 0.000 1.175 243 A CA 1.575 53.471 52.037 -0.234 0.000 0.628 243 A CB -0.505 18.385 19.000 -0.183 0.000 0.814 243 A HN 0.450 nan 8.150 nan 0.000 0.444 244 E N -0.273 119.801 120.200 -0.209 0.000 2.435 244 E HA -0.001 4.349 4.350 0.000 0.000 0.195 244 E C 0.071 176.626 176.600 -0.075 0.000 1.029 244 E CA 0.279 56.604 56.400 -0.126 0.000 0.865 244 E CB 0.073 29.698 29.700 -0.126 0.000 0.833 244 E HN 0.513 nan 8.360 nan 0.000 0.510 245 N N 0.923 119.566 118.700 -0.096 0.000 2.433 245 N HA 0.045 4.785 4.740 0.000 0.000 0.270 245 N C -0.405 175.184 175.510 0.131 0.000 1.354 245 N CA 0.022 53.098 53.050 0.043 0.000 0.889 245 N CB 1.052 39.556 38.487 0.029 0.000 1.285 245 N HN 0.005 nan 8.380 nan 0.000 0.503 246 S N 0.000 115.736 115.700 0.060 0.000 2.498 246 S HA 0.000 4.470 4.470 0.000 0.000 0.327 246 S CA 0.000 58.246 58.200 0.076 0.000 1.107 246 S CB 0.000 63.219 63.200 0.033 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517