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 1sdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKLRQFYVAA QSIRWNXXXX XXXXXXXXXX TSFKKIVYRE YEAYFQKEKP DATA SEQUENCE QSRTSGLLGP TLYAEVGDIM KVHFKNKAHK PLSIHAQGIK YSKFSEGASY DATA SEQUENCE SDHTLPMEKM DDAVAPGQEY TYEWIISEHS GPTHDDPPcL THIYYSYVNL DATA SEQUENCE VEDFNSGLIG PLLIcKKGTL TEDGTQKMFE KQHVLMFAVF DESKSWNQTS DATA SEQUENCE SLMYTVNGYV NGTMPDITVC AXXXXXXHLI GMSSGPELFS IHFNGQVLEQ DATA SEQUENCE NHHKISAITL VSATSTTXXX XXXXXGRWTI ASLIPRHFQA GMQAYI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 K N -0.399 120.023 120.400 0.037 0.000 2.244 2 K HA 0.461 4.781 4.320 0.001 0.000 0.242 2 K C -0.213 176.413 176.600 0.043 0.000 1.082 2 K CA 0.111 56.419 56.287 0.036 0.000 0.841 2 K CB 0.469 32.991 32.500 0.036 0.000 1.129 2 K HN 0.552 nan 8.250 nan 0.000 0.516 3 L N 0.713 121.958 121.223 0.036 0.000 2.385 3 L HA 0.405 4.745 4.340 0.001 0.000 0.273 3 L C -1.071 175.813 176.870 0.025 0.000 0.990 3 L CA -0.884 53.977 54.840 0.036 0.000 0.821 3 L CB 1.346 43.415 42.059 0.017 0.000 1.279 3 L HN 0.425 nan 8.230 nan 0.000 0.412 4 R N 3.220 123.751 120.500 0.052 0.000 2.598 4 R HA 0.571 4.912 4.340 0.001 0.000 0.279 4 R C -1.057 175.143 176.300 -0.165 0.000 0.984 4 R CA -0.689 55.406 56.100 -0.009 0.000 0.999 4 R CB 1.598 32.051 30.300 0.255 0.000 1.114 4 R HN 0.624 nan 8.270 nan 0.000 0.493 5 Q N 0.684 120.147 119.800 -0.561 0.000 2.397 5 Q HA 0.687 5.028 4.340 0.001 0.000 0.275 5 Q C -1.643 173.683 176.000 -1.124 0.000 1.090 5 Q CA -0.404 55.081 55.803 -0.531 0.000 0.809 5 Q CB 1.872 30.471 28.738 -0.232 0.000 1.362 5 Q HN 0.444 nan 8.270 nan 0.000 0.431 6 F N 0.925 120.778 119.950 -0.161 0.000 2.665 6 F HA 0.367 4.895 4.527 0.001 0.000 0.308 6 F C -1.020 174.604 175.800 -0.293 0.000 1.112 6 F CA -0.546 57.394 58.000 -0.100 0.000 0.972 6 F CB 1.446 40.387 39.000 -0.098 0.000 1.295 6 F HN 0.505 nan 8.300 nan 0.000 0.440 7 Y N 1.327 121.670 120.300 0.072 0.000 2.666 7 Y HA 0.338 4.889 4.550 0.001 0.000 0.264 7 Y C 0.180 176.114 175.900 0.056 0.000 1.054 7 Y CA -0.578 57.420 58.100 -0.170 0.000 1.121 7 Y CB 1.008 38.975 38.460 -0.823 0.000 1.190 7 Y HN 0.400 nan 8.280 nan 0.000 0.587 8 V N 1.632 121.755 119.914 0.348 0.000 2.901 8 V HA 0.589 4.710 4.120 0.001 0.000 0.307 8 V C 0.140 176.519 176.094 0.476 0.000 1.084 8 V CA 0.336 62.892 62.300 0.426 0.000 1.184 8 V CB 0.660 32.710 31.823 0.379 0.000 0.941 8 V HN 0.374 nan 8.190 nan 0.000 0.493 9 A N 5.196 128.215 122.820 0.331 0.000 2.532 9 A HA 0.972 5.292 4.320 0.001 0.000 0.290 9 A C -0.417 177.182 177.584 0.025 0.000 1.143 9 A CA -0.406 51.616 52.037 -0.024 0.000 0.728 9 A CB 1.693 20.439 19.000 -0.424 0.000 1.317 9 A HN 2.082 nan 8.150 nan 0.000 0.414 10 A N 0.319 122.973 122.820 -0.276 0.000 2.317 10 A HA 0.743 5.063 4.320 0.001 0.000 0.327 10 A C -0.469 176.994 177.584 -0.201 0.000 1.178 10 A CA -0.282 51.630 52.037 -0.207 0.000 0.817 10 A CB 0.505 19.370 19.000 -0.224 0.000 1.189 10 A HN 1.283 nan 8.150 nan 0.000 0.489 11 Q N 0.546 120.270 119.800 -0.127 0.000 2.479 11 Q HA 0.579 4.920 4.340 0.001 0.000 0.276 11 Q C -0.838 175.116 176.000 -0.077 0.000 0.989 11 Q CA -0.713 55.034 55.803 -0.095 0.000 0.864 11 Q CB 1.137 29.882 28.738 0.011 0.000 1.444 11 Q HN 0.765 nan 8.270 nan 0.000 0.388 12 S N 2.084 117.732 115.700 -0.087 0.000 2.565 12 S HA 0.779 5.249 4.470 0.001 0.000 0.274 12 S C 0.191 174.817 174.600 0.045 0.000 1.309 12 S CA -0.545 57.632 58.200 -0.038 0.000 1.043 12 S CB 0.231 63.422 63.200 -0.015 0.000 0.939 12 S HN 0.815 nan 8.310 nan 0.000 0.504 13 I N -1.746 118.876 120.570 0.086 0.000 2.680 13 I HA 0.633 4.804 4.170 0.001 0.000 0.291 13 I C -0.546 175.686 176.117 0.193 0.000 1.244 13 I CA -1.246 60.136 61.300 0.136 0.000 1.042 13 I CB 1.737 39.831 38.000 0.155 0.000 1.277 13 I HN 0.546 nan 8.210 nan 0.000 0.423 14 R N 3.380 123.988 120.500 0.181 0.000 2.873 14 R HA 0.351 4.692 4.340 0.001 0.000 0.267 14 R C -1.913 174.561 176.300 0.290 0.000 1.009 14 R CA 0.762 56.978 56.100 0.193 0.000 1.152 14 R CB 0.478 30.843 30.300 0.110 0.000 1.047 14 R HN 0.806 nan 8.270 nan 0.000 0.470 15 W N 3.064 124.395 121.300 0.052 0.000 3.800 15 W HA 0.188 4.849 4.660 0.001 0.000 0.299 15 W C -0.709 175.829 176.519 0.033 0.000 1.231 15 W CA -0.811 56.554 57.345 0.034 0.000 1.232 15 W CB 0.627 30.088 29.460 0.001 0.000 1.291 15 W HN 0.812 nan 8.180 nan 0.000 0.514 32 S N -0.274 115.236 115.700 -0.318 0.000 2.681 32 S HA 0.919 5.389 4.470 0.001 0.000 0.299 32 S C -1.538 172.810 174.600 -0.419 0.000 1.113 32 S CA -0.554 57.509 58.200 -0.228 0.000 1.013 32 S CB 0.613 63.748 63.200 -0.108 0.000 1.076 32 S HN 0.485 nan 8.310 nan 0.000 0.534 33 F N 0.639 120.650 119.950 0.101 0.000 2.643 33 F HA 0.480 5.008 4.527 0.001 0.000 0.314 33 F C -0.176 175.711 175.800 0.146 0.000 1.096 33 F CA -1.078 56.988 58.000 0.109 0.000 0.953 33 F CB 1.555 40.620 39.000 0.107 0.000 1.345 33 F HN 0.339 nan 8.300 nan 0.000 0.468 34 K N 2.429 123.072 120.400 0.405 0.000 2.284 34 K HA 0.436 4.756 4.320 0.001 0.000 0.287 34 K C -1.146 175.669 176.600 0.357 0.000 1.081 34 K CA -0.092 56.404 56.287 0.349 0.000 0.910 34 K CB 0.294 33.018 32.500 0.372 0.000 1.088 34 K HN 0.550 nan 8.250 nan 0.000 0.478 35 K N 3.893 124.425 120.400 0.220 0.000 2.395 35 K HA 0.517 4.838 4.320 0.001 0.000 0.245 35 K C -0.641 175.937 176.600 -0.035 0.000 1.017 35 K CA -1.127 55.203 56.287 0.072 0.000 0.852 35 K CB 1.400 33.907 32.500 0.012 0.000 1.311 35 K HN 0.324 nan 8.250 nan 0.000 0.452 36 I N 1.627 122.115 120.570 -0.136 0.000 2.530 36 I HA 0.519 4.689 4.170 0.001 0.000 0.297 36 I C -0.350 175.685 176.117 -0.135 0.000 1.011 36 I CA -0.937 60.262 61.300 -0.169 0.000 1.107 36 I CB 1.480 39.317 38.000 -0.273 0.000 1.285 36 I HN 0.318 nan 8.210 nan 0.000 0.436 37 V N 4.703 124.557 119.914 -0.100 0.000 3.147 37 V HA 0.374 4.495 4.120 0.001 0.000 0.306 37 V C -1.225 174.889 176.094 0.033 0.000 1.209 37 V CA -0.823 61.465 62.300 -0.021 0.000 1.023 37 V CB 2.705 34.529 31.823 0.001 0.000 1.059 37 V HN 0.459 nan 8.190 nan 0.000 0.435 38 Y N 2.673 123.083 120.300 0.182 0.000 2.304 38 Y HA 0.697 5.247 4.550 0.001 0.000 0.328 38 Y C 0.509 176.567 175.900 0.263 0.000 1.123 38 Y CA -0.386 57.882 58.100 0.281 0.000 1.218 38 Y CB 1.019 39.716 38.460 0.395 0.000 1.207 38 Y HN 0.358 nan 8.280 nan 0.000 0.495 39 R N 2.098 122.875 120.500 0.461 0.000 2.621 39 R HA 0.231 4.571 4.340 0.001 0.000 0.292 39 R C 0.659 177.278 176.300 0.532 0.000 0.969 39 R CA -0.871 55.496 56.100 0.446 0.000 0.887 39 R CB 1.333 31.919 30.300 0.477 0.000 1.180 39 R HN 0.786 nan 8.270 nan 0.000 0.450 40 E N 1.363 121.795 120.200 0.388 0.000 2.055 40 E HA -0.202 4.149 4.350 0.001 0.000 0.209 40 E C -0.340 176.520 176.600 0.432 0.000 1.036 40 E CA 1.733 58.341 56.400 0.346 0.000 0.849 40 E CB -0.208 29.627 29.700 0.224 0.000 0.767 40 E HN 0.471 nan 8.360 nan 0.000 0.461 41 Y N -0.262 120.116 120.300 0.129 0.000 2.507 41 Y HA -0.318 4.232 4.550 0.001 0.000 0.022 41 Y C 0.664 176.550 175.900 -0.024 0.000 1.702 41 Y CA 1.014 59.154 58.100 0.068 0.000 1.419 41 Y CB -0.219 38.312 38.460 0.118 0.000 2.064 41 Y HN 0.151 nan 8.280 nan 0.000 0.254 42 E N 0.267 120.466 120.200 -0.002 0.000 2.447 42 E HA 0.721 5.071 4.350 0.001 0.000 0.258 42 E C 0.719 177.043 176.600 -0.460 0.000 0.916 42 E CA -0.607 55.697 56.400 -0.160 0.000 0.846 42 E CB 1.251 30.898 29.700 -0.088 0.000 1.517 42 E HN 0.828 nan 8.360 nan 0.000 0.418 43 A N 0.302 122.820 122.820 -0.504 0.000 5.197 43 A HA -0.306 4.015 4.320 0.001 0.000 0.365 43 A C 0.452 177.403 177.584 -1.056 0.000 1.556 43 A CA 2.595 54.305 52.037 -0.545 0.000 0.700 43 A CB -1.593 17.358 19.000 -0.082 0.000 1.540 43 A HN 0.636 nan 8.150 nan 0.000 0.422 44 Y N -1.700 118.269 120.300 -0.552 0.000 2.736 44 Y HA 0.493 5.044 4.550 0.001 0.000 0.293 44 Y C 0.048 176.028 175.900 0.133 0.000 1.062 44 Y CA -0.236 57.691 58.100 -0.289 0.000 1.247 44 Y CB -0.106 38.316 38.460 -0.062 0.000 1.200 44 Y HN 0.578 nan 8.280 nan 0.000 0.552 45 F N -1.117 118.839 119.950 0.009 0.000 2.969 45 F HA -0.290 4.237 4.527 0.001 0.000 0.326 45 F C 1.083 177.015 175.800 0.221 0.000 0.933 45 F CA -0.053 58.069 58.000 0.203 0.000 1.229 45 F CB -1.671 37.402 39.000 0.122 0.000 1.320 45 F HN 0.124 nan 8.300 nan 0.000 0.657 46 Q N 0.434 120.366 119.800 0.221 0.000 2.061 46 Q HA 0.212 4.552 4.340 0.001 0.000 0.195 46 Q C 1.049 177.102 176.000 0.089 0.000 0.967 46 Q CA 1.681 57.564 55.803 0.133 0.000 0.829 46 Q CB 0.315 29.082 28.738 0.048 0.000 0.900 46 Q HN 0.504 nan 8.270 nan 0.000 0.450 47 K N -0.432 119.962 120.400 -0.011 0.000 2.607 47 K HA 0.178 4.498 4.320 0.001 0.000 0.287 47 K C -1.590 174.807 176.600 -0.338 0.000 0.996 47 K CA -0.484 55.698 56.287 -0.176 0.000 0.876 47 K CB 1.510 33.955 32.500 -0.092 0.000 1.496 47 K HN 0.120 nan 8.250 nan 0.000 0.415 48 E N 1.200 121.122 120.200 -0.463 0.000 2.232 48 E HA 0.400 4.750 4.350 0.001 0.000 0.264 48 E C -1.053 175.465 176.600 -0.136 0.000 0.973 48 E CA -0.917 55.267 56.400 -0.361 0.000 0.849 48 E CB 1.772 31.191 29.700 -0.469 0.000 1.198 48 E HN 0.339 nan 8.360 nan 0.000 0.407 49 K N 2.037 122.408 120.400 -0.047 0.000 2.800 49 K HA 0.299 4.620 4.320 0.001 0.000 0.185 49 K C -2.386 174.239 176.600 0.041 0.000 1.082 49 K CA -1.490 54.799 56.287 0.003 0.000 0.978 49 K CB 0.624 33.138 32.500 0.024 0.000 1.364 49 K HN 0.418 nan 8.250 nan 0.000 0.592 50 P HA -0.189 nan 4.420 nan 0.000 0.277 50 P C -0.650 176.709 177.300 0.099 0.000 1.276 50 P CA 0.093 63.242 63.100 0.082 0.000 0.870 50 P CB 0.424 32.171 31.700 0.078 0.000 0.921 51 Q N -0.067 119.808 119.800 0.125 0.000 3.147 51 Q HA 0.193 4.534 4.340 0.001 0.000 0.224 51 Q C 0.633 176.729 176.000 0.159 0.000 0.901 51 Q CA -0.126 55.759 55.803 0.136 0.000 0.729 51 Q CB 0.648 29.475 28.738 0.148 0.000 1.363 51 Q HN 0.399 nan 8.270 nan 0.000 0.467 52 S N 2.646 118.429 115.700 0.137 0.000 2.370 52 S HA -0.136 4.335 4.470 0.001 0.000 0.226 52 S C 0.779 175.472 174.600 0.155 0.000 1.033 52 S CA 1.032 59.318 58.200 0.143 0.000 1.011 52 S CB -0.011 63.243 63.200 0.090 0.000 0.852 52 S HN 0.713 nan 8.310 nan 0.000 0.457 53 R N 2.319 122.903 120.500 0.141 0.000 2.637 53 R HA 0.196 4.536 4.340 0.001 0.000 0.331 53 R C 0.540 176.956 176.300 0.194 0.000 1.166 53 R CA 0.674 56.863 56.100 0.149 0.000 0.993 53 R CB -1.206 29.189 30.300 0.159 0.000 1.012 53 R HN 0.334 nan 8.270 nan 0.000 0.461 54 T N 0.651 115.324 114.554 0.199 0.000 14.162 54 T HA -0.392 3.958 4.350 0.001 0.000 0.421 54 T C 0.578 175.476 174.700 0.329 0.000 1.439 54 T CA 0.992 63.261 62.100 0.281 0.000 2.341 54 T CB -1.563 67.364 68.868 0.099 0.000 2.755 54 T HN 1.149 nan 8.240 nan 0.000 0.230 55 S N 1.776 117.604 115.700 0.213 0.000 3.425 55 S HA -0.195 4.275 4.470 0.001 0.000 0.377 55 S C 1.468 176.147 174.600 0.132 0.000 0.989 55 S CA 1.411 59.704 58.200 0.155 0.000 1.183 55 S CB -1.512 61.791 63.200 0.171 0.000 0.908 55 S HN 1.925 nan 8.310 nan 0.000 0.472 56 G N 1.320 110.152 108.800 0.053 0.000 2.982 56 G HA2 -0.160 3.800 3.960 0.001 0.000 0.193 56 G HA3 -0.160 3.800 3.960 0.001 0.000 0.193 56 G C 1.075 175.871 174.900 -0.173 0.000 1.431 56 G CA 1.084 46.111 45.100 -0.122 0.000 0.787 56 G HN 0.635 nan 8.290 nan 0.000 0.720 57 L N -0.057 120.810 121.223 -0.593 0.000 2.291 57 L HA 0.157 4.497 4.340 0.001 0.000 0.214 57 L C 1.250 177.994 176.870 -0.210 0.000 1.120 57 L CA -0.596 53.867 54.840 -0.627 0.000 0.799 57 L CB -0.383 41.099 42.059 -0.962 0.000 0.925 57 L HN 0.184 nan 8.230 nan 0.000 0.446 58 L N 1.070 122.224 121.223 -0.115 0.000 2.653 58 L HA -0.012 4.328 4.340 0.001 0.000 0.288 58 L C 1.152 178.048 176.870 0.043 0.000 1.243 58 L CA 0.541 55.376 54.840 -0.008 0.000 0.906 58 L CB 0.085 42.151 42.059 0.012 0.000 1.154 58 L HN 0.015 nan 8.230 nan 0.000 0.498 59 G N 5.235 114.073 108.800 0.063 0.000 2.486 59 G HA2 0.270 4.231 3.960 0.001 0.000 0.272 59 G HA3 0.270 4.231 3.960 0.001 0.000 0.272 59 G C -2.062 172.913 174.900 0.124 0.000 1.426 59 G CA -0.332 44.863 45.100 0.159 0.000 1.058 59 G HN 0.649 nan 8.290 nan 0.000 0.531 60 P HA 0.138 nan 4.420 nan 0.000 0.230 60 P C 0.026 177.361 177.300 0.058 0.000 1.291 60 P CA 1.039 64.226 63.100 0.145 0.000 0.702 60 P CB 0.228 32.039 31.700 0.185 0.000 0.903 61 T N -0.995 113.556 114.554 -0.005 0.000 4.110 61 T HA 0.216 4.566 4.350 0.001 0.000 0.262 61 T C -0.791 173.706 174.700 -0.338 0.000 0.623 61 T CA -0.462 61.592 62.100 -0.078 0.000 0.887 61 T CB -0.730 68.142 68.868 0.007 0.000 1.258 61 T HN -0.005 nan 8.240 nan 0.000 0.478 62 L N 4.108 125.150 121.223 -0.302 0.000 2.349 62 L HA 0.702 5.043 4.340 0.001 0.000 0.275 62 L C -0.341 176.294 176.870 -0.391 0.000 1.115 62 L CA -0.570 53.878 54.840 -0.654 0.000 0.820 62 L CB 0.381 42.154 42.059 -0.476 0.000 1.135 62 L HN 0.613 nan 8.230 nan 0.000 0.445 63 Y N 1.235 121.453 120.300 -0.138 0.000 2.571 63 Y HA 0.912 5.462 4.550 0.001 0.000 0.341 63 Y C -0.586 175.412 175.900 0.162 0.000 1.076 63 Y CA -1.611 56.514 58.100 0.041 0.000 1.029 63 Y CB 1.265 39.761 38.460 0.061 0.000 1.308 63 Y HN 0.651 nan 8.280 nan 0.000 0.461 64 A N 0.743 123.783 122.820 0.367 0.000 2.536 64 A HA 0.811 5.131 4.320 0.001 0.000 0.293 64 A C -1.780 175.911 177.584 0.179 0.000 1.119 64 A CA -1.093 51.120 52.037 0.293 0.000 0.654 64 A CB 1.739 20.904 19.000 0.274 0.000 1.291 64 A HN 0.787 nan 8.150 nan 0.000 0.439 65 E N -0.211 120.075 120.200 0.143 0.000 2.312 65 E HA 0.522 4.872 4.350 0.001 0.000 0.267 65 E C -0.510 176.141 176.600 0.084 0.000 0.894 65 E CA -1.121 55.337 56.400 0.096 0.000 0.773 65 E CB 2.412 32.159 29.700 0.078 0.000 1.241 65 E HN 1.054 nan 8.360 nan 0.000 0.432 66 V N 0.390 120.342 119.914 0.063 0.000 2.678 66 V HA 0.216 4.336 4.120 0.001 0.000 0.304 66 V C 1.061 177.181 176.094 0.043 0.000 1.086 66 V CA 1.142 63.471 62.300 0.047 0.000 1.246 66 V CB -0.445 31.399 31.823 0.035 0.000 0.861 66 V HN 1.041 nan 8.190 nan 0.000 0.491 67 G N 3.448 112.270 108.800 0.037 0.000 2.284 67 G HA2 -0.244 3.716 3.960 0.001 0.000 0.230 67 G HA3 -0.244 3.716 3.960 0.001 0.000 0.230 67 G C -0.145 174.787 174.900 0.052 0.000 1.021 67 G CA 0.175 45.295 45.100 0.033 0.000 0.619 67 G HN 0.968 nan 8.290 nan 0.000 0.510 68 D N 1.357 121.802 120.400 0.074 0.000 2.356 68 D HA 0.367 5.007 4.640 0.001 0.000 0.272 68 D C 1.048 177.412 176.300 0.107 0.000 1.337 68 D CA 0.120 54.176 54.000 0.093 0.000 0.970 68 D CB 0.264 41.139 40.800 0.125 0.000 1.092 68 D HN 0.385 nan 8.370 nan 0.000 0.516 69 I N 4.271 124.890 120.570 0.083 0.000 2.532 69 I HA -0.027 4.143 4.170 0.001 0.000 0.302 69 I C 0.998 177.168 176.117 0.088 0.000 1.176 69 I CA -0.230 61.120 61.300 0.084 0.000 1.975 69 I CB -0.656 37.375 38.000 0.052 0.000 1.536 69 I HN 0.357 nan 8.210 nan 0.000 0.919 70 M N 4.323 124.008 119.600 0.142 0.000 2.232 70 M HA 0.241 4.722 4.480 0.001 0.000 0.321 70 M C -0.286 176.037 176.300 0.038 0.000 1.101 70 M CA 0.406 55.800 55.300 0.157 0.000 1.181 70 M CB 0.746 33.528 32.600 0.304 0.000 1.432 70 M HN 0.237 nan 8.290 nan 0.000 0.457 71 K N 2.551 122.938 120.400 -0.022 0.000 2.668 71 K HA 0.480 4.800 4.320 0.001 0.000 0.246 71 K C -2.169 174.261 176.600 -0.283 0.000 0.976 71 K CA -0.610 55.539 56.287 -0.229 0.000 0.902 71 K CB 1.889 34.240 32.500 -0.248 0.000 1.172 71 K HN 0.739 nan 8.250 nan 0.000 0.452 72 V N 4.962 124.608 119.914 -0.447 0.000 2.348 72 V HA 0.197 4.318 4.120 0.001 0.000 0.270 72 V C -0.532 175.378 176.094 -0.308 0.000 1.037 72 V CA -0.651 61.439 62.300 -0.350 0.000 0.872 72 V CB 0.522 31.968 31.823 -0.628 0.000 1.002 72 V HN 0.698 nan 8.190 nan 0.000 0.464 73 H N 4.827 123.798 119.070 -0.167 0.000 2.580 73 H HA 0.462 5.019 4.556 0.001 0.000 0.322 73 H C -0.688 174.842 175.328 0.337 0.000 1.082 73 H CA -0.148 55.913 56.048 0.021 0.000 1.383 73 H CB 0.742 30.424 29.762 -0.134 0.000 1.450 73 H HN 0.550 nan 8.280 nan 0.000 0.505 74 F N 2.710 122.836 119.950 0.293 0.000 2.507 74 F HA 0.405 4.933 4.527 0.001 0.000 0.325 74 F C -0.670 175.229 175.800 0.166 0.000 1.116 74 F CA -1.095 57.071 58.000 0.275 0.000 0.930 74 F CB 1.307 40.489 39.000 0.303 0.000 1.146 74 F HN 0.378 nan 8.300 nan 0.000 0.447 75 K N 5.231 125.330 120.400 -0.501 0.000 2.604 75 K HA 0.293 4.613 4.320 0.001 0.000 0.247 75 K C -1.261 174.834 176.600 -0.841 0.000 0.956 75 K CA -0.649 55.237 56.287 -0.669 0.000 0.896 75 K CB 0.716 32.669 32.500 -0.911 0.000 1.131 75 K HN 0.698 nan 8.250 nan 0.000 0.440 76 N N 3.067 121.309 118.700 -0.764 0.000 2.520 76 N HA 0.115 4.855 4.740 0.001 0.000 0.273 76 N C -0.264 175.021 175.510 -0.375 0.000 1.155 76 N CA 0.252 52.952 53.050 -0.584 0.000 0.967 76 N CB 0.950 39.234 38.487 -0.338 0.000 1.092 76 N HN 0.614 nan 8.380 nan 0.000 0.457 77 K N 1.255 121.464 120.400 -0.319 0.000 2.521 77 K HA 0.307 4.628 4.320 0.001 0.000 0.213 77 K C 0.059 176.490 176.600 -0.281 0.000 1.223 77 K CA -0.434 55.699 56.287 -0.256 0.000 1.013 77 K CB 0.852 33.221 32.500 -0.218 0.000 1.017 77 K HN 0.545 nan 8.250 nan 0.000 0.591 78 A N 0.951 123.601 122.820 -0.284 0.000 2.262 78 A HA 0.106 4.426 4.320 0.001 0.000 0.273 78 A C 0.233 177.621 177.584 -0.326 0.000 1.202 78 A CA 0.135 51.968 52.037 -0.340 0.000 0.811 78 A CB -0.012 18.795 19.000 -0.321 0.000 1.159 78 A HN 0.254 nan 8.150 nan 0.000 0.505 79 H N -0.038 118.952 119.070 -0.134 0.000 2.507 79 H HA 0.327 4.883 4.556 0.001 0.000 0.294 79 H C -0.644 174.682 175.328 -0.003 0.000 1.064 79 H CA 0.309 56.369 56.048 0.021 0.000 1.138 79 H CB -0.051 29.892 29.762 0.302 0.000 1.515 79 H HN 0.390 nan 8.280 nan 0.000 0.547 80 K N 1.400 121.775 120.400 -0.041 0.000 2.525 80 K HA 0.260 4.580 4.320 0.001 0.000 0.254 80 K C -2.959 173.625 176.600 -0.026 0.000 0.934 80 K CA -1.786 54.487 56.287 -0.024 0.000 0.802 80 K CB 3.194 35.623 32.500 -0.119 0.000 1.295 80 K HN -0.064 nan 8.250 nan 0.000 0.433 81 P HA 0.141 nan 4.420 nan 0.000 0.266 81 P C -0.661 176.676 177.300 0.061 0.000 1.195 81 P CA 0.058 63.180 63.100 0.037 0.000 0.768 81 P CB 0.843 32.569 31.700 0.043 0.000 0.838 82 L N 0.995 122.296 121.223 0.131 0.000 2.357 82 L HA 0.664 5.005 4.340 0.001 0.000 0.244 82 L C 0.305 177.346 176.870 0.285 0.000 1.115 82 L CA -0.787 54.165 54.840 0.187 0.000 0.919 82 L CB 1.886 44.063 42.059 0.197 0.000 1.532 82 L HN 0.525 nan 8.230 nan 0.000 0.416 83 S N -0.833 114.995 115.700 0.213 0.000 2.643 83 S HA 0.625 5.096 4.470 0.001 0.000 0.270 83 S C -1.473 173.000 174.600 -0.211 0.000 1.166 83 S CA -0.827 57.446 58.200 0.122 0.000 0.815 83 S CB 1.728 65.058 63.200 0.218 0.000 1.139 83 S HN 0.347 nan 8.310 nan 0.000 0.472 84 I N 2.913 123.161 120.570 -0.537 0.000 2.330 84 I HA 0.298 4.468 4.170 0.001 0.000 0.286 84 I C -0.313 175.463 176.117 -0.569 0.000 1.025 84 I CA -0.013 60.782 61.300 -0.842 0.000 1.197 84 I CB 0.643 37.754 38.000 -1.482 0.000 1.358 84 I HN 0.819 nan 8.210 nan 0.000 0.467 85 H N 6.874 125.722 119.070 -0.371 0.000 2.643 85 H HA 0.473 5.030 4.556 0.001 0.000 0.259 85 H C -0.375 174.840 175.328 -0.188 0.000 1.298 85 H CA -0.417 55.431 56.048 -0.334 0.000 1.301 85 H CB 1.156 30.634 29.762 -0.473 0.000 1.422 85 H HN 0.678 nan 8.280 nan 0.000 0.521 86 A N 4.344 126.967 122.820 -0.328 0.000 2.492 86 A HA 0.119 4.439 4.320 0.001 0.000 0.254 86 A C 0.572 178.055 177.584 -0.167 0.000 1.091 86 A CA -0.411 51.457 52.037 -0.281 0.000 0.768 86 A CB -0.042 18.380 19.000 -0.964 0.000 1.028 86 A HN 0.856 nan 8.150 nan 0.000 0.498 87 Q N 2.127 121.937 119.800 0.017 0.000 2.834 87 Q HA 0.558 4.898 4.340 0.001 0.000 0.271 87 Q C 0.250 176.065 176.000 -0.307 0.000 1.196 87 Q CA 0.021 55.820 55.803 -0.007 0.000 1.063 87 Q CB 0.346 29.201 28.738 0.195 0.000 1.265 87 Q HN 0.914 nan 8.270 nan 0.000 0.526 88 G N 1.550 110.069 108.800 -0.468 0.000 4.660 88 G HA2 0.159 4.119 3.960 0.001 0.000 0.217 88 G HA3 0.159 4.119 3.960 0.001 0.000 0.217 88 G C -0.431 174.198 174.900 -0.452 0.000 0.646 88 G CA -0.299 44.349 45.100 -0.753 0.000 0.852 88 G HN 0.433 nan 8.290 nan 0.000 0.640 89 I N 0.475 120.730 120.570 -0.525 0.000 2.828 89 I HA 0.376 4.547 4.170 0.001 0.000 0.302 89 I C -0.428 175.293 176.117 -0.660 0.000 1.101 89 I CA -1.028 59.972 61.300 -0.501 0.000 1.031 89 I CB 2.531 40.185 38.000 -0.577 0.000 1.231 89 I HN -0.178 nan 8.210 nan 0.000 0.427 90 K N 5.227 125.386 120.400 -0.403 0.000 2.187 90 K HA 0.197 4.517 4.320 0.001 0.000 0.242 90 K C -0.867 175.583 176.600 -0.250 0.000 1.179 90 K CA -0.288 55.779 56.287 -0.366 0.000 1.097 90 K CB -0.217 32.205 32.500 -0.130 0.000 1.634 90 K HN 0.297 nan 8.250 nan 0.000 0.335 91 Y N -1.379 118.833 120.300 -0.147 0.000 2.286 91 Y HA 0.455 5.006 4.550 0.001 0.000 0.347 91 Y C 0.544 176.420 175.900 -0.040 0.000 1.351 91 Y CA -1.366 56.703 58.100 -0.051 0.000 1.640 91 Y CB 0.103 38.508 38.460 -0.091 0.000 1.560 91 Y HN -0.028 nan 8.280 nan 0.000 0.574 92 S N -0.507 115.360 115.700 0.278 0.000 2.759 92 S HA 0.307 4.777 4.470 0.001 0.000 0.310 92 S C 0.828 175.324 174.600 -0.173 0.000 1.123 92 S CA -0.979 57.183 58.200 -0.064 0.000 0.959 92 S CB 1.508 64.489 63.200 -0.365 0.000 1.172 92 S HN 0.515 nan 8.310 nan 0.000 0.539 93 K N 1.066 121.228 120.400 -0.398 0.000 2.152 93 K HA -0.061 4.260 4.320 0.001 0.000 0.206 93 K C 1.122 177.597 176.600 -0.208 0.000 1.048 93 K CA 1.311 57.421 56.287 -0.295 0.000 0.933 93 K CB -0.511 31.824 32.500 -0.276 0.000 0.721 93 K HN 0.707 nan 8.250 nan 0.000 0.447 94 F N -0.899 119.036 119.950 -0.026 0.000 2.664 94 F HA 0.382 4.909 4.527 0.001 0.000 0.301 94 F C 0.577 176.341 175.800 -0.059 0.000 1.126 94 F CA -0.877 57.087 58.000 -0.061 0.000 1.373 94 F CB -0.288 38.668 39.000 -0.073 0.000 1.042 94 F HN -0.238 nan 8.300 nan 0.000 0.535 95 S N -1.172 114.716 115.700 0.312 0.000 2.904 95 S HA 0.026 4.497 4.470 0.001 0.000 0.260 95 S C 1.384 176.131 174.600 0.244 0.000 1.000 95 S CA -0.228 58.214 58.200 0.402 0.000 1.274 95 S CB 0.385 63.917 63.200 0.552 0.000 1.196 95 S HN 0.478 nan 8.310 nan 0.000 0.678 96 E N 2.105 122.164 120.200 -0.235 0.000 1.998 96 E HA 0.107 4.457 4.350 0.001 0.000 0.195 96 E C 1.226 177.436 176.600 -0.649 0.000 0.994 96 E CA 1.492 57.236 56.400 -1.093 0.000 0.835 96 E CB -0.130 29.093 29.700 -0.795 0.000 0.786 96 E HN 0.469 nan 8.360 nan 0.000 0.467 97 G N -0.163 108.514 108.800 -0.205 0.000 2.147 97 G HA2 0.053 4.013 3.960 0.001 0.000 0.128 97 G HA3 0.053 4.013 3.960 0.001 0.000 0.128 97 G C -0.339 174.626 174.900 0.110 0.000 1.026 97 G CA 0.048 45.167 45.100 0.032 0.000 0.693 97 G HN 0.622 nan 8.290 nan 0.000 0.499 98 A N -0.783 122.032 122.820 -0.007 0.000 2.527 98 A HA 0.955 5.275 4.320 0.001 0.000 0.293 98 A C -0.222 177.327 177.584 -0.059 0.000 1.117 98 A CA 0.120 52.128 52.037 -0.048 0.000 0.723 98 A CB 1.937 20.648 19.000 -0.482 0.000 1.313 98 A HN 1.531 nan 8.150 nan 0.000 0.411 99 S N 0.072 115.867 115.700 0.158 0.000 2.561 99 S HA 0.838 5.308 4.470 0.001 0.000 0.303 99 S C -1.272 173.427 174.600 0.164 0.000 1.110 99 S CA -0.375 57.844 58.200 0.032 0.000 1.034 99 S CB 0.370 63.634 63.200 0.107 0.000 1.010 99 S HN 1.453 nan 8.310 nan 0.000 0.482 100 Y N -0.108 120.210 120.300 0.031 0.000 2.741 100 Y HA 0.505 5.056 4.550 0.001 0.000 0.339 100 Y C -0.426 175.433 175.900 -0.069 0.000 1.226 100 Y CA -1.287 56.817 58.100 0.007 0.000 1.072 100 Y CB 0.360 38.827 38.460 0.012 0.000 1.331 100 Y HN 0.246 nan 8.280 nan 0.000 0.453 101 S N 1.775 117.519 115.700 0.072 0.000 2.962 101 S HA 0.078 4.549 4.470 0.001 0.000 0.320 101 S C -0.233 174.209 174.600 -0.264 0.000 1.186 101 S CA 0.224 58.319 58.200 -0.176 0.000 1.180 101 S CB -0.882 62.209 63.200 -0.181 0.000 1.491 101 S HN 0.617 nan 8.310 nan 0.000 0.556 102 D N 0.384 120.606 120.400 -0.297 0.000 2.398 102 D HA 0.019 4.659 4.640 0.001 0.000 0.210 102 D C 0.393 176.633 176.300 -0.100 0.000 1.094 102 D CA -0.373 53.538 54.000 -0.149 0.000 0.839 102 D CB -0.269 40.402 40.800 -0.216 0.000 0.963 102 D HN 0.591 nan 8.370 nan 0.000 0.506 103 H N -0.592 118.473 119.070 -0.008 0.000 3.047 103 H HA -0.173 4.384 4.556 0.001 0.000 0.263 103 H C 0.121 175.438 175.328 -0.018 0.000 1.168 103 H CA 1.252 57.297 56.048 -0.005 0.000 1.152 103 H CB -2.663 27.104 29.762 0.009 0.000 1.278 103 H HN 0.508 nan 8.280 nan 0.000 0.339 104 T N -0.911 113.647 114.554 0.007 0.000 2.828 104 T HA 0.572 4.923 4.350 0.001 0.000 0.290 104 T C 1.176 175.879 174.700 0.005 0.000 1.019 104 T CA -0.961 61.137 62.100 -0.003 0.000 1.031 104 T CB 1.825 70.661 68.868 -0.053 0.000 1.001 104 T HN 0.230 nan 8.240 nan 0.000 0.531 105 L N 2.234 123.466 121.223 0.016 0.000 2.421 105 L HA 0.316 4.657 4.340 0.001 0.000 0.263 105 L C -0.842 176.041 176.870 0.022 0.000 1.122 105 L CA -2.487 52.367 54.840 0.023 0.000 0.804 105 L CB 0.567 42.645 42.059 0.032 0.000 1.150 105 L HN 0.494 nan 8.230 nan 0.000 0.457 106 P HA -0.280 nan 4.420 nan 0.000 0.217 106 P C 1.524 178.851 177.300 0.044 0.000 1.151 106 P CA 1.661 64.776 63.100 0.026 0.000 0.849 106 P CB 0.107 31.820 31.700 0.023 0.000 0.787 107 M N -0.268 119.364 119.600 0.052 0.000 2.267 107 M HA -0.155 4.325 4.480 0.001 0.000 0.263 107 M C 1.417 177.776 176.300 0.099 0.000 1.063 107 M CA 1.834 57.175 55.300 0.070 0.000 1.090 107 M CB -0.386 32.254 32.600 0.066 0.000 1.392 107 M HN -0.026 nan 8.290 nan 0.000 0.422 108 E N -0.998 119.256 120.200 0.091 0.000 2.474 108 E HA -0.016 4.334 4.350 0.001 0.000 0.195 108 E C 1.388 178.010 176.600 0.036 0.000 1.039 108 E CA -0.041 56.419 56.400 0.100 0.000 0.881 108 E CB 0.454 30.181 29.700 0.046 0.000 0.970 108 E HN 0.335 nan 8.360 nan 0.000 0.486 109 K N 0.582 120.998 120.400 0.026 0.000 2.323 109 K HA 0.084 4.405 4.320 0.001 0.000 0.197 109 K C 1.526 178.143 176.600 0.028 0.000 1.043 109 K CA 0.331 56.617 56.287 -0.000 0.000 0.997 109 K CB 0.095 32.591 32.500 -0.007 0.000 0.807 109 K HN 0.271 nan 8.250 nan 0.000 0.497 110 M N 0.982 120.622 119.600 0.067 0.000 3.435 110 M HA 0.124 4.604 4.480 0.001 0.000 0.205 110 M C -0.192 176.194 176.300 0.144 0.000 1.324 110 M CA 0.557 55.920 55.300 0.105 0.000 1.455 110 M CB -0.203 32.499 32.600 0.170 0.000 1.240 110 M HN -0.079 nan 8.290 nan 0.000 0.477 111 D N -1.707 118.727 120.400 0.057 0.000 2.368 111 D HA -0.018 4.623 4.640 0.001 0.000 0.305 111 D C 0.220 176.565 176.300 0.076 0.000 1.143 111 D CA -0.062 53.916 54.000 -0.037 0.000 0.847 111 D CB -0.157 40.599 40.800 -0.073 0.000 1.357 111 D HN 0.284 nan 8.370 nan 0.000 0.526 112 D N 2.006 122.449 120.400 0.072 0.000 2.149 112 D HA 0.191 4.831 4.640 0.001 0.000 0.206 112 D C 0.773 177.154 176.300 0.136 0.000 0.967 112 D CA 1.055 55.111 54.000 0.093 0.000 0.848 112 D CB 0.217 41.034 40.800 0.027 0.000 0.998 112 D HN 0.327 nan 8.370 nan 0.000 0.474 113 A N 0.732 123.613 122.820 0.101 0.000 2.332 113 A HA 0.553 4.874 4.320 0.001 0.000 0.300 113 A C -0.878 176.753 177.584 0.079 0.000 1.153 113 A CA -0.572 51.526 52.037 0.101 0.000 0.764 113 A CB 1.497 20.539 19.000 0.069 0.000 1.174 113 A HN -0.064 nan 8.150 nan 0.000 0.467 114 V N 2.714 122.702 119.914 0.123 0.000 2.328 114 V HA 0.560 4.681 4.120 0.001 0.000 0.278 114 V C 0.911 177.022 176.094 0.029 0.000 1.021 114 V CA -0.405 61.940 62.300 0.076 0.000 0.838 114 V CB 0.769 32.721 31.823 0.215 0.000 0.999 114 V HN 1.143 nan 8.190 nan 0.000 0.447 115 A N 7.160 129.959 122.820 -0.034 0.000 2.483 115 A HA 0.422 4.742 4.320 0.001 0.000 0.238 115 A C -2.201 175.348 177.584 -0.057 0.000 1.070 115 A CA -0.988 51.027 52.037 -0.036 0.000 0.770 115 A CB -0.339 18.631 19.000 -0.050 0.000 1.008 115 A HN 0.695 nan 8.150 nan 0.000 0.497 116 P HA 0.166 nan 4.420 nan 0.000 0.250 116 P C 0.871 178.127 177.300 -0.074 0.000 1.198 116 P CA 2.067 65.137 63.100 -0.050 0.000 1.118 116 P CB -0.109 31.607 31.700 0.026 0.000 1.208 117 G N 1.420 110.140 108.800 -0.133 0.000 2.260 117 G HA2 -0.138 3.822 3.960 0.001 0.000 0.179 117 G HA3 -0.138 3.822 3.960 0.001 0.000 0.179 117 G C 0.011 174.807 174.900 -0.174 0.000 1.002 117 G CA -0.534 44.480 45.100 -0.143 0.000 0.677 117 G HN 0.394 nan 8.290 nan 0.000 0.486 118 Q N 0.728 120.417 119.800 -0.185 0.000 2.205 118 Q HA 0.593 4.934 4.340 0.001 0.000 0.249 118 Q C -0.046 175.811 176.000 -0.238 0.000 0.948 118 Q CA -0.177 55.499 55.803 -0.213 0.000 0.895 118 Q CB 1.545 30.142 28.738 -0.234 0.000 1.249 118 Q HN 0.794 nan 8.270 nan 0.000 0.458 119 E N 0.413 120.486 120.200 -0.212 0.000 2.265 119 E HA 0.505 4.856 4.350 0.001 0.000 0.262 119 E C -1.367 175.307 176.600 0.123 0.000 0.889 119 E CA -0.566 55.756 56.400 -0.130 0.000 0.789 119 E CB 1.347 30.887 29.700 -0.267 0.000 1.221 119 E HN 0.498 nan 8.360 nan 0.000 0.414 120 Y N 1.132 121.418 120.300 -0.023 0.000 2.570 120 Y HA 0.442 4.992 4.550 0.001 0.000 0.345 120 Y C -0.250 175.593 175.900 -0.094 0.000 1.014 120 Y CA -1.357 56.692 58.100 -0.084 0.000 1.063 120 Y CB 2.918 41.271 38.460 -0.178 0.000 1.272 120 Y HN 0.549 nan 8.280 nan 0.000 0.477 121 T N 2.859 117.291 114.554 -0.203 0.000 2.788 121 T HA 0.350 4.701 4.350 0.001 0.000 0.296 121 T C -1.318 173.112 174.700 -0.450 0.000 1.009 121 T CA -0.327 61.569 62.100 -0.339 0.000 0.949 121 T CB -0.416 68.145 68.868 -0.513 0.000 0.946 121 T HN 0.342 nan 8.240 nan 0.000 0.453 122 Y N 3.374 123.420 120.300 -0.424 0.000 2.465 122 Y HA 0.275 4.826 4.550 0.001 0.000 0.331 122 Y C 1.003 176.483 175.900 -0.700 0.000 1.102 122 Y CA -0.377 57.408 58.100 -0.525 0.000 1.358 122 Y CB 0.565 38.609 38.460 -0.692 0.000 1.213 122 Y HN 0.591 nan 8.280 nan 0.000 0.525 123 E N 4.621 124.641 120.200 -0.300 0.000 2.073 123 E HA 0.192 4.542 4.350 0.001 0.000 0.269 123 E C -1.693 174.948 176.600 0.068 0.000 0.917 123 E CA -0.681 55.596 56.400 -0.206 0.000 0.757 123 E CB 0.501 30.113 29.700 -0.148 0.000 1.111 123 E HN 0.505 nan 8.360 nan 0.000 0.410 124 W N 5.980 127.315 121.300 0.058 0.000 2.329 124 W HA 0.367 5.027 4.660 0.000 0.000 0.312 124 W C -0.113 176.440 176.519 0.058 0.000 1.054 124 W CA -1.195 56.194 57.345 0.074 0.000 1.245 124 W CB 0.348 29.841 29.460 0.055 0.000 1.255 124 W HN 0.503 nan 8.180 nan 0.000 0.436 125 I N 5.890 126.625 120.570 0.275 0.000 2.212 125 I HA -0.022 4.148 4.170 0.001 0.000 0.285 125 I C 0.783 176.970 176.117 0.116 0.000 1.116 125 I CA -0.730 60.666 61.300 0.159 0.000 1.644 125 I CB -0.406 37.665 38.000 0.118 0.000 1.485 125 I HN 0.157 nan 8.210 nan 0.000 0.728 126 I N 4.012 124.663 120.570 0.135 0.000 2.907 126 I HA -0.068 4.103 4.170 0.001 0.000 0.285 126 I C 0.955 177.097 176.117 0.041 0.000 1.189 126 I CA 0.502 61.851 61.300 0.081 0.000 1.376 126 I CB -0.104 37.961 38.000 0.109 0.000 1.420 126 I HN 0.470 nan 8.210 nan 0.000 0.544 127 S N 4.249 119.948 115.700 -0.002 0.000 2.713 127 S HA 0.420 4.890 4.470 0.001 0.000 0.277 127 S C 0.939 175.500 174.600 -0.065 0.000 1.168 127 S CA 0.045 58.205 58.200 -0.067 0.000 0.994 127 S CB 1.223 64.312 63.200 -0.185 0.000 1.054 127 S HN 0.715 nan 8.310 nan 0.000 0.555 128 E N 1.356 121.484 120.200 -0.119 0.000 2.007 128 E HA -0.247 4.104 4.350 0.001 0.000 0.194 128 E C 1.421 178.028 176.600 0.011 0.000 0.999 128 E CA 2.203 58.569 56.400 -0.057 0.000 0.811 128 E CB -0.883 28.777 29.700 -0.067 0.000 0.762 128 E HN 0.941 nan 8.360 nan 0.000 0.450 129 H N -0.428 118.642 119.070 -0.001 0.000 2.787 129 H HA 0.329 4.885 4.556 0.001 0.000 0.302 129 H C 0.269 175.585 175.328 -0.020 0.000 1.098 129 H CA 0.480 56.523 56.048 -0.008 0.000 1.192 129 H CB -0.854 28.900 29.762 -0.013 0.000 1.316 129 H HN 0.131 nan 8.280 nan 0.000 0.590 130 S N -2.697 113.134 115.700 0.218 0.000 2.847 130 S HA 0.433 4.904 4.470 0.001 0.000 0.254 130 S C 0.859 175.500 174.600 0.068 0.000 1.039 130 S CA -0.183 58.093 58.200 0.127 0.000 1.113 130 S CB 0.437 63.693 63.200 0.092 0.000 1.092 130 S HN 0.612 nan 8.310 nan 0.000 0.620 131 G N 1.522 110.365 108.800 0.072 0.000 3.075 131 G HA2 0.723 4.683 3.960 0.001 0.000 0.253 131 G HA3 0.723 4.683 3.960 0.001 0.000 0.253 131 G C -3.150 171.782 174.900 0.053 0.000 1.353 131 G CA -2.161 42.977 45.100 0.062 0.000 1.051 131 G HN 0.148 nan 8.290 nan 0.000 0.553 132 P HA 0.120 nan 4.420 nan 0.000 0.269 132 P C 0.420 177.743 177.300 0.039 0.000 1.205 132 P CA 0.227 63.340 63.100 0.021 0.000 0.780 132 P CB 0.487 32.190 31.700 0.006 0.000 0.858 133 T N 0.043 114.617 114.554 0.035 0.000 4.510 133 T HA 0.056 4.406 4.350 0.001 0.000 0.300 133 T C 0.944 175.711 174.700 0.112 0.000 1.079 133 T CA 0.540 62.676 62.100 0.060 0.000 1.123 133 T CB -0.363 68.529 68.868 0.039 0.000 2.102 133 T HN 0.607 nan 8.240 nan 0.000 0.438 134 H N -0.943 118.131 119.070 0.007 0.000 3.266 134 H HA 0.321 4.877 4.556 0.001 0.000 0.246 134 H C 1.003 176.339 175.328 0.015 0.000 0.998 134 H CA 0.349 56.405 56.048 0.013 0.000 1.152 134 H CB 0.250 30.021 29.762 0.016 0.000 1.466 134 H HN 0.359 nan 8.280 nan 0.000 0.481 135 D N 0.803 121.103 120.400 -0.167 0.000 2.328 135 D HA -0.005 4.635 4.640 0.001 0.000 0.221 135 D C -0.449 175.783 176.300 -0.114 0.000 1.072 135 D CA 0.166 54.049 54.000 -0.195 0.000 0.850 135 D CB 0.300 41.044 40.800 -0.093 0.000 0.922 135 D HN 0.609 nan 8.370 nan 0.000 0.516 136 D N -0.468 119.879 120.400 -0.088 0.000 2.392 136 D HA 0.352 4.993 4.640 0.001 0.000 0.246 136 D C -2.493 173.753 176.300 -0.091 0.000 1.013 136 D CA -1.712 52.242 54.000 -0.077 0.000 0.993 136 D CB 0.096 40.861 40.800 -0.058 0.000 1.219 136 D HN -0.192 nan 8.370 nan 0.000 0.538 137 P HA 0.032 nan 4.420 nan 0.000 0.269 137 P C -1.894 175.313 177.300 -0.156 0.000 1.200 137 P CA -0.449 62.557 63.100 -0.156 0.000 0.779 137 P CB -0.149 31.429 31.700 -0.203 0.000 0.841 138 P HA -0.013 nan 4.420 nan 0.000 0.223 138 P C -0.081 177.105 177.300 -0.189 0.000 1.151 138 P CA 1.094 64.060 63.100 -0.224 0.000 0.787 138 P CB 0.281 31.662 31.700 -0.532 0.000 0.788 139 c N -0.208 118.268 118.600 -0.207 0.000 2.607 139 c HA 0.377 4.947 4.570 0.001 0.000 0.350 139 c C -0.554 173.469 174.090 -0.111 0.000 1.101 139 c CA -1.078 55.186 56.329 -0.109 0.000 1.282 139 c CB -0.554 41.926 42.510 -0.049 0.000 1.825 139 c HN -0.031 nan 8.230 nan 0.000 0.460 140 L N 4.689 125.841 121.223 -0.118 0.000 2.426 140 L HA 0.362 4.702 4.340 0.001 0.000 0.271 140 L C 0.623 177.327 176.870 -0.276 0.000 1.169 140 L CA 0.580 55.283 54.840 -0.228 0.000 0.836 140 L CB 1.009 42.909 42.059 -0.265 0.000 1.112 140 L HN 0.636 nan 8.230 nan 0.000 0.465 141 T N 1.908 116.269 114.554 -0.322 0.000 2.771 141 T HA 0.492 4.842 4.350 0.001 0.000 0.281 141 T C -0.420 174.090 174.700 -0.318 0.000 0.982 141 T CA -0.613 61.384 62.100 -0.172 0.000 0.978 141 T CB 0.861 69.745 68.868 0.027 0.000 0.930 141 T HN 0.396 nan 8.240 nan 0.000 0.447 142 H N 1.210 120.302 119.070 0.036 0.000 2.949 142 H HA 0.792 5.349 4.556 0.001 0.000 0.310 142 H C -0.281 175.048 175.328 0.001 0.000 1.405 142 H CA -1.022 55.029 56.048 0.004 0.000 1.253 142 H CB 1.499 31.252 29.762 -0.015 0.000 1.932 142 H HN 0.644 nan 8.280 nan 0.000 0.602 143 I N -1.461 119.204 120.570 0.159 0.000 3.095 143 I HA 0.546 4.716 4.170 0.001 0.000 0.310 143 I C -1.503 174.716 176.117 0.171 0.000 1.196 143 I CA -1.030 60.301 61.300 0.051 0.000 0.985 143 I CB 2.205 40.178 38.000 -0.045 0.000 1.250 143 I HN 0.450 nan 8.210 nan 0.000 0.446 144 Y N 2.362 122.735 120.300 0.122 0.000 2.609 144 Y HA 0.927 5.477 4.550 0.001 0.000 0.342 144 Y C -1.555 174.563 175.900 0.363 0.000 1.058 144 Y CA -1.358 56.866 58.100 0.208 0.000 1.055 144 Y CB 1.126 39.555 38.460 -0.052 0.000 1.292 144 Y HN 0.927 nan 8.280 nan 0.000 0.476 145 Y N -1.969 118.535 120.300 0.340 0.000 2.925 145 Y HA 0.639 5.189 4.550 0.001 0.000 0.349 145 Y C -1.511 174.611 175.900 0.370 0.000 1.342 145 Y CA -1.858 56.440 58.100 0.329 0.000 1.093 145 Y CB 0.444 39.021 38.460 0.194 0.000 1.571 145 Y HN 0.719 nan 8.280 nan 0.000 0.438 146 S N 0.105 116.003 115.700 0.330 0.000 2.457 146 S HA 0.296 4.766 4.470 0.001 0.000 0.289 146 S C -0.232 174.377 174.600 0.015 0.000 1.163 146 S CA -0.415 57.881 58.200 0.161 0.000 1.078 146 S CB 0.127 63.456 63.200 0.216 0.000 0.987 146 S HN 0.678 nan 8.310 nan 0.000 0.482 147 Y N 4.999 125.207 120.300 -0.153 0.000 2.365 147 Y HA 0.045 4.595 4.550 0.001 0.000 0.293 147 Y C 1.913 177.800 175.900 -0.021 0.000 1.119 147 Y CA 1.082 59.077 58.100 -0.176 0.000 1.203 147 Y CB -0.258 38.074 38.460 -0.212 0.000 1.026 147 Y HN 0.563 nan 8.280 nan 0.000 0.549 148 V N 0.776 120.731 119.914 0.067 0.000 2.495 148 V HA -0.356 3.765 4.120 0.001 0.000 0.260 148 V C 0.377 176.438 176.094 -0.055 0.000 1.097 148 V CA 2.354 64.679 62.300 0.042 0.000 1.105 148 V CB -1.108 30.761 31.823 0.077 0.000 0.678 148 V HN 0.572 nan 8.190 nan 0.000 0.469 149 N N -1.960 116.681 118.700 -0.098 0.000 2.777 149 N HA 0.244 4.985 4.740 0.001 0.000 0.260 149 N C 0.102 175.570 175.510 -0.070 0.000 1.113 149 N CA -0.454 52.540 53.050 -0.094 0.000 0.996 149 N CB 0.994 39.472 38.487 -0.016 0.000 1.584 149 N HN -0.020 nan 8.380 nan 0.000 0.573 150 L N 2.083 123.232 121.223 -0.122 0.000 2.068 150 L HA 0.010 4.351 4.340 0.001 0.000 0.204 150 L C 1.860 178.786 176.870 0.093 0.000 1.076 150 L CA 0.900 55.738 54.840 -0.003 0.000 0.753 150 L CB -0.181 41.839 42.059 -0.065 0.000 0.910 150 L HN 0.449 nan 8.230 nan 0.000 0.439 151 V N -0.427 119.519 119.914 0.053 0.000 2.453 151 V HA -0.195 3.925 4.120 0.001 0.000 0.247 151 V C 2.199 178.347 176.094 0.091 0.000 1.048 151 V CA 1.394 63.746 62.300 0.087 0.000 1.049 151 V CB -0.260 31.593 31.823 0.050 0.000 0.672 151 V HN 0.332 nan 8.190 nan 0.000 0.457 152 E N 0.397 120.636 120.200 0.066 0.000 2.002 152 E HA -0.113 4.238 4.350 0.001 0.000 0.196 152 E C 1.894 178.521 176.600 0.045 0.000 0.974 152 E CA 1.142 57.574 56.400 0.053 0.000 0.853 152 E CB -0.465 29.268 29.700 0.055 0.000 0.808 152 E HN 0.459 nan 8.360 nan 0.000 0.492 153 D N 0.057 120.485 120.400 0.048 0.000 2.973 153 D HA -0.287 4.353 4.640 0.001 0.000 0.203 153 D C 1.682 178.060 176.300 0.130 0.000 1.096 153 D CA 1.769 55.810 54.000 0.068 0.000 0.876 153 D CB -0.803 40.072 40.800 0.126 0.000 0.979 153 D HN 0.198 nan 8.370 nan 0.000 0.495 154 F N 1.451 121.456 119.950 0.091 0.000 2.025 154 F HA -0.229 4.299 4.527 0.001 0.000 0.297 154 F C 2.040 177.881 175.800 0.068 0.000 1.132 154 F CA 2.169 60.209 58.000 0.066 0.000 1.191 154 F CB -1.086 37.894 39.000 -0.035 0.000 0.963 154 F HN -0.037 nan 8.300 nan 0.000 0.481 155 N N -0.434 117.859 118.700 -0.678 0.000 2.091 155 N HA -0.264 4.477 4.740 0.001 0.000 0.193 155 N C 1.766 177.184 175.510 -0.155 0.000 1.021 155 N CA 1.482 54.175 53.050 -0.596 0.000 0.862 155 N CB -0.485 37.856 38.487 -0.242 0.000 1.018 155 N HN 0.326 nan 8.380 nan 0.000 0.429 156 S N -0.749 114.884 115.700 -0.110 0.000 2.711 156 S HA 0.064 4.534 4.470 0.001 0.000 0.237 156 S C 1.228 175.759 174.600 -0.116 0.000 0.971 156 S CA 0.806 58.950 58.200 -0.094 0.000 0.964 156 S CB -0.788 62.328 63.200 -0.141 0.000 0.775 156 S HN 0.602 nan 8.310 nan 0.000 0.540 157 G N 0.013 108.770 108.800 -0.071 0.000 2.194 157 G HA2 -0.207 3.754 3.960 0.001 0.000 0.236 157 G HA3 -0.207 3.754 3.960 0.001 0.000 0.236 157 G C -0.002 174.934 174.900 0.059 0.000 0.987 157 G CA 0.075 45.126 45.100 -0.082 0.000 0.635 157 G HN 0.497 nan 8.290 nan 0.000 0.520 158 L N 0.680 121.975 121.223 0.121 0.000 2.410 158 L HA 0.769 5.110 4.340 0.001 0.000 0.273 158 L C 0.698 177.868 176.870 0.500 0.000 1.152 158 L CA 0.091 55.121 54.840 0.317 0.000 0.855 158 L CB 1.023 43.227 42.059 0.242 0.000 1.129 158 L HN 0.426 nan 8.230 nan 0.000 0.463 159 I N 1.220 122.103 120.570 0.521 0.000 2.161 159 I HA 0.498 4.669 4.170 0.001 0.000 0.317 159 I C -1.394 174.521 176.117 -0.336 0.000 2.543 159 I CA -0.375 61.004 61.300 0.131 0.000 0.934 159 I CB 1.905 40.017 38.000 0.187 0.000 1.871 159 I HN 0.617 nan 8.210 nan 0.000 0.688 160 G N 4.102 112.439 108.800 -0.772 0.000 2.299 160 G HA2 0.455 4.416 3.960 0.001 0.000 0.312 160 G HA3 0.455 4.416 3.960 0.001 0.000 0.312 160 G C -3.441 170.983 174.900 -0.792 0.000 1.654 160 G CA -0.659 43.840 45.100 -1.002 0.000 0.912 160 G HN 0.312 nan 8.290 nan 0.000 0.667 161 P HA 0.384 nan 4.420 nan 0.000 0.268 161 P C -0.256 177.033 177.300 -0.018 0.000 1.205 161 P CA -0.241 62.795 63.100 -0.107 0.000 0.771 161 P CB 1.101 32.775 31.700 -0.044 0.000 0.858 162 L N 3.737 124.992 121.223 0.054 0.000 2.381 162 L HA 0.565 4.905 4.340 0.001 0.000 0.268 162 L C -1.439 175.478 176.870 0.077 0.000 0.997 162 L CA -0.697 54.199 54.840 0.094 0.000 0.818 162 L CB 1.186 43.337 42.059 0.152 0.000 1.310 162 L HN 0.185 nan 8.230 nan 0.000 0.416 163 L N 6.050 127.327 121.223 0.091 0.000 2.404 163 L HA 0.495 4.835 4.340 0.001 0.000 0.272 163 L C -1.035 175.902 176.870 0.112 0.000 0.980 163 L CA -0.655 54.239 54.840 0.090 0.000 0.836 163 L CB 1.944 44.061 42.059 0.096 0.000 1.238 163 L HN 0.425 nan 8.230 nan 0.000 0.408 164 I N 2.351 122.957 120.570 0.061 0.000 2.321 164 I HA 0.368 4.539 4.170 0.001 0.000 0.291 164 I C 0.231 176.373 176.117 0.041 0.000 0.998 164 I CA -0.150 61.195 61.300 0.075 0.000 1.227 164 I CB 1.295 39.344 38.000 0.082 0.000 1.368 164 I HN 0.637 nan 8.210 nan 0.000 0.466 165 c N 5.679 124.312 118.600 0.054 0.000 2.531 165 c HA 0.600 5.170 4.570 0.001 0.000 0.369 165 c C 0.812 174.924 174.090 0.036 0.000 1.258 165 c CA -0.903 55.441 56.329 0.026 0.000 1.876 165 c CB 2.147 44.669 42.510 0.020 0.000 2.256 165 c HN 0.617 nan 8.230 nan 0.000 0.510 166 K N 0.423 120.842 120.400 0.032 0.000 2.209 166 K HA 0.347 4.668 4.320 0.001 0.000 0.238 166 K C -0.460 176.173 176.600 0.055 0.000 1.028 166 K CA -0.504 55.811 56.287 0.046 0.000 0.935 166 K CB 0.323 32.856 32.500 0.054 0.000 1.162 166 K HN 0.452 nan 8.250 nan 0.000 0.485 167 K N 0.349 120.781 120.400 0.053 0.000 2.466 167 K HA 0.054 4.374 4.320 0.001 0.000 0.278 167 K C 0.578 177.213 176.600 0.058 0.000 1.048 167 K CA 0.979 57.296 56.287 0.049 0.000 1.088 167 K CB -0.686 31.838 32.500 0.040 0.000 0.884 167 K HN 0.777 nan 8.250 nan 0.000 0.478 168 G N 2.831 111.662 108.800 0.053 0.000 2.386 168 G HA2 -0.295 3.665 3.960 0.001 0.000 0.295 168 G HA3 -0.295 3.665 3.960 0.001 0.000 0.295 168 G C 0.396 175.346 174.900 0.083 0.000 0.979 168 G CA 0.793 45.926 45.100 0.055 0.000 1.193 168 G HN 0.611 nan 8.290 nan 0.000 0.508 169 T N -1.134 113.477 114.554 0.094 0.000 2.969 169 T HA 0.304 4.654 4.350 0.001 0.000 0.258 169 T C 0.604 175.376 174.700 0.121 0.000 0.962 169 T CA 0.252 62.446 62.100 0.155 0.000 0.903 169 T CB 0.440 69.385 68.868 0.128 0.000 1.177 169 T HN 0.320 nan 8.240 nan 0.000 0.511 170 L N 1.857 123.113 121.223 0.055 0.000 2.334 170 L HA 0.606 4.946 4.340 0.001 0.000 0.270 170 L C -0.061 176.805 176.870 -0.008 0.000 1.018 170 L CA -0.155 54.683 54.840 -0.004 0.000 0.811 170 L CB 1.578 43.618 42.059 -0.032 0.000 1.271 170 L HN -0.055 nan 8.230 nan 0.000 0.443 171 T N 1.274 115.797 114.554 -0.052 0.000 2.899 171 T HA 0.164 4.514 4.350 0.001 0.000 0.284 171 T C 0.982 175.665 174.700 -0.029 0.000 1.004 171 T CA -0.218 61.862 62.100 -0.032 0.000 1.043 171 T CB 0.784 69.629 68.868 -0.039 0.000 1.013 171 T HN 0.721 nan 8.240 nan 0.000 0.518 172 E N 0.657 120.855 120.200 -0.004 0.000 2.478 172 E HA -0.094 4.256 4.350 0.001 0.000 0.198 172 E C 0.075 176.683 176.600 0.013 0.000 1.046 172 E CA 0.715 57.120 56.400 0.008 0.000 0.870 172 E CB 0.118 29.825 29.700 0.012 0.000 0.818 172 E HN 0.461 nan 8.360 nan 0.000 0.527 173 D N 0.626 121.028 120.400 0.004 0.000 2.501 173 D HA 0.133 4.774 4.640 0.001 0.000 0.224 173 D C 0.265 176.585 176.300 0.033 0.000 1.202 173 D CA 0.364 54.379 54.000 0.026 0.000 0.829 173 D CB 0.948 41.763 40.800 0.025 0.000 1.023 173 D HN 0.292 nan 8.370 nan 0.000 0.499 174 G N 1.706 110.471 108.800 -0.058 0.000 2.422 174 G HA2 -0.200 3.760 3.960 0.001 0.000 0.290 174 G HA3 -0.200 3.760 3.960 0.001 0.000 0.290 174 G C -0.004 174.646 174.900 -0.416 0.000 1.059 174 G CA 0.302 45.192 45.100 -0.351 0.000 1.242 174 G HN 0.192 nan 8.290 nan 0.000 0.520 175 T N -0.112 114.224 114.554 -0.363 0.000 2.830 175 T HA 0.454 4.804 4.350 0.001 0.000 0.322 175 T C -0.254 174.372 174.700 -0.124 0.000 1.501 175 T CA -0.829 61.157 62.100 -0.190 0.000 1.036 175 T CB 1.687 70.520 68.868 -0.058 0.000 1.379 175 T HN 0.524 nan 8.240 nan 0.000 0.493 176 Q N 1.771 121.546 119.800 -0.042 0.000 2.386 176 Q HA 0.243 4.583 4.340 0.001 0.000 0.282 176 Q C 0.693 176.779 176.000 0.144 0.000 1.050 176 Q CA 0.512 56.354 55.803 0.066 0.000 0.918 176 Q CB 0.727 29.538 28.738 0.123 0.000 1.266 176 Q HN 0.608 nan 8.270 nan 0.000 0.423 177 K N 1.755 122.324 120.400 0.282 0.000 3.383 177 K HA 0.137 4.457 4.320 0.001 0.000 0.164 177 K C 0.717 177.372 176.600 0.092 0.000 1.145 177 K CA -0.171 56.234 56.287 0.196 0.000 1.507 177 K CB 0.157 32.777 32.500 0.200 0.000 2.086 177 K HN 0.614 nan 8.250 nan 0.000 0.502 178 M N 1.681 121.159 119.600 -0.204 0.000 2.858 178 M HA -0.030 4.451 4.480 0.001 0.000 0.208 178 M C 0.124 175.868 176.300 -0.926 0.000 1.013 178 M CA 1.174 56.120 55.300 -0.590 0.000 1.074 178 M CB -1.167 31.008 32.600 -0.709 0.000 1.704 178 M HN 0.314 nan 8.290 nan 0.000 0.520 179 F N -1.138 118.810 119.950 -0.003 0.000 2.334 179 F HA 0.259 4.786 4.527 0.001 0.000 0.269 179 F C 1.004 176.806 175.800 0.004 0.000 0.879 179 F CA -0.733 57.267 58.000 0.000 0.000 1.102 179 F CB -0.495 38.508 39.000 0.005 0.000 1.032 179 F HN 0.131 nan 8.300 nan 0.000 0.782 180 E N 2.963 123.300 120.200 0.229 0.000 7.192 180 E HA -0.364 3.987 4.350 0.001 0.000 0.452 180 E C 0.085 176.738 176.600 0.088 0.000 0.541 180 E CA 1.437 57.907 56.400 0.116 0.000 1.026 180 E CB -0.051 29.684 29.700 0.060 0.000 0.906 180 E HN 0.503 nan 8.360 nan 0.000 0.368 181 K N 1.369 121.797 120.400 0.047 0.000 3.224 181 K HA -0.194 4.127 4.320 0.001 0.000 0.270 181 K C -0.684 175.927 176.600 0.019 0.000 1.165 181 K CA 0.938 57.230 56.287 0.007 0.000 0.801 181 K CB -0.478 32.033 32.500 0.019 0.000 1.286 181 K HN 0.450 nan 8.250 nan 0.000 0.500 182 Q N 0.992 120.820 119.800 0.047 0.000 2.241 182 Q HA 0.257 4.598 4.340 0.001 0.000 0.254 182 Q C -0.076 175.980 176.000 0.093 0.000 0.917 182 Q CA -0.277 55.602 55.803 0.127 0.000 0.919 182 Q CB 1.247 30.133 28.738 0.247 0.000 1.237 182 Q HN 0.302 nan 8.270 nan 0.000 0.434 183 H N 0.364 119.542 119.070 0.180 0.000 2.580 183 H HA 0.545 5.101 4.556 0.001 0.000 0.324 183 H C -0.694 174.741 175.328 0.179 0.000 1.436 183 H CA -0.847 55.301 56.048 0.167 0.000 1.464 183 H CB 1.433 31.305 29.762 0.182 0.000 1.752 183 H HN 0.213 nan 8.280 nan 0.000 0.726 184 V N 3.216 123.358 119.914 0.379 0.000 2.558 184 V HA 0.087 4.208 4.120 0.001 0.000 0.261 184 V C -0.425 175.778 176.094 0.182 0.000 0.958 184 V CA -0.574 61.870 62.300 0.241 0.000 0.852 184 V CB 0.941 32.865 31.823 0.168 0.000 1.067 184 V HN 0.356 nan 8.190 nan 0.000 0.468 185 L N 3.672 125.019 121.223 0.207 0.000 2.397 185 L HA 0.451 4.792 4.340 0.001 0.000 0.271 185 L C 0.263 177.266 176.870 0.222 0.000 1.148 185 L CA 0.570 55.546 54.840 0.226 0.000 0.825 185 L CB 1.135 43.448 42.059 0.422 0.000 1.117 185 L HN 0.685 nan 8.230 nan 0.000 0.456 186 M N 4.322 124.018 119.600 0.159 0.000 2.944 186 M HA 0.283 4.764 4.480 0.001 0.000 0.235 186 M C -0.904 175.419 176.300 0.040 0.000 1.188 186 M CA -0.665 54.695 55.300 0.099 0.000 0.688 186 M CB 0.119 32.749 32.600 0.049 0.000 1.406 186 M HN 0.226 nan 8.290 nan 0.000 0.479 187 F N 2.280 122.067 119.950 -0.272 0.000 2.390 187 F HA 0.102 4.629 4.527 0.001 0.000 0.339 187 F C 0.758 176.039 175.800 -0.865 0.000 1.161 187 F CA 0.179 57.867 58.000 -0.521 0.000 0.940 187 F CB -0.652 37.972 39.000 -0.627 0.000 1.022 187 F HN 0.460 nan 8.300 nan 0.000 0.572 188 A N 3.399 126.048 122.820 -0.284 0.000 2.375 188 A HA 0.613 4.933 4.320 0.001 0.000 0.291 188 A C -0.646 177.015 177.584 0.127 0.000 1.160 188 A CA -0.823 51.139 52.037 -0.125 0.000 0.747 188 A CB 0.971 19.990 19.000 0.031 0.000 1.170 188 A HN 0.540 nan 8.150 nan 0.000 0.458 189 V N 1.588 121.642 119.914 0.233 0.000 2.555 189 V HA 0.762 4.882 4.120 0.001 0.000 0.286 189 V C -0.749 175.463 176.094 0.196 0.000 1.044 189 V CA 0.007 62.521 62.300 0.355 0.000 1.026 189 V CB -0.025 32.154 31.823 0.593 0.000 0.981 189 V HN 0.529 nan 8.190 nan 0.000 0.480 190 F N 3.564 123.548 119.950 0.056 0.000 2.497 190 F HA 0.693 5.220 4.527 0.001 0.000 0.331 190 F C 0.222 175.973 175.800 -0.081 0.000 1.060 190 F CA -0.693 57.267 58.000 -0.068 0.000 0.989 190 F CB 1.792 40.676 39.000 -0.194 0.000 1.245 190 F HN 0.655 nan 8.300 nan 0.000 0.486 191 D N 0.952 121.398 120.400 0.076 0.000 2.328 191 D HA 0.112 4.752 4.640 0.001 0.000 0.243 191 D C 0.317 176.588 176.300 -0.049 0.000 1.324 191 D CA -0.171 53.829 54.000 -0.000 0.000 0.966 191 D CB 0.697 41.501 40.800 0.008 0.000 1.324 191 D HN 0.449 nan 8.370 nan 0.000 0.549 192 E N 0.982 121.106 120.200 -0.127 0.000 2.331 192 E HA -0.097 4.254 4.350 0.001 0.000 0.199 192 E C 1.355 177.862 176.600 -0.155 0.000 1.008 192 E CA 0.574 56.830 56.400 -0.241 0.000 0.843 192 E CB 0.175 29.519 29.700 -0.594 0.000 0.761 192 E HN 0.394 nan 8.360 nan 0.000 0.507 193 S N 0.766 116.411 115.700 -0.091 0.000 2.419 193 S HA -0.080 4.391 4.470 0.001 0.000 0.233 193 S C 0.946 175.532 174.600 -0.022 0.000 1.016 193 S CA 0.957 59.129 58.200 -0.047 0.000 0.974 193 S CB 0.032 63.218 63.200 -0.023 0.000 0.786 193 S HN 0.186 nan 8.310 nan 0.000 0.492 194 K N 2.038 122.428 120.400 -0.017 0.000 2.459 194 K HA 0.374 4.695 4.320 0.001 0.000 0.218 194 K C -0.221 176.387 176.600 0.012 0.000 1.067 194 K CA -0.245 56.046 56.287 0.007 0.000 1.045 194 K CB 0.807 33.317 32.500 0.017 0.000 1.623 194 K HN 0.344 nan 8.250 nan 0.000 0.509 195 S N -0.906 114.816 115.700 0.036 0.000 3.930 195 S HA 0.152 4.623 4.470 0.001 0.000 0.291 195 S C 0.347 175.072 174.600 0.208 0.000 1.078 195 S CA -0.994 57.254 58.200 0.080 0.000 1.259 195 S CB -0.017 63.202 63.200 0.032 0.000 1.724 195 S HN 0.613 nan 8.310 nan 0.000 0.513 196 W N 2.176 123.453 121.300 -0.038 0.000 2.353 196 W HA 0.127 4.788 4.660 0.001 0.000 0.319 196 W C -0.097 176.417 176.519 -0.007 0.000 1.207 196 W CA 1.305 58.645 57.345 -0.009 0.000 1.291 196 W CB -0.263 29.199 29.460 0.003 0.000 1.159 196 W HN 0.518 nan 8.180 nan 0.000 0.478 197 N N 0.272 119.028 118.700 0.093 0.000 2.430 197 N HA 0.079 4.819 4.740 0.001 0.000 0.298 197 N C -0.493 174.994 175.510 -0.038 0.000 1.130 197 N CA -0.290 52.721 53.050 -0.064 0.000 0.894 197 N CB 1.008 39.467 38.487 -0.046 0.000 1.209 197 N HN -0.077 nan 8.380 nan 0.000 0.503 198 Q N 0.663 120.438 119.800 -0.043 0.000 3.254 198 Q HA 0.087 4.427 4.340 0.001 0.000 0.315 198 Q C -0.342 175.649 176.000 -0.015 0.000 1.405 198 Q CA 0.091 55.878 55.803 -0.026 0.000 0.966 198 Q CB -1.066 27.659 28.738 -0.022 0.000 1.706 198 Q HN 0.598 nan 8.270 nan 0.000 0.525 199 T N -2.649 111.879 114.554 -0.043 0.000 2.853 199 T HA 0.228 4.578 4.350 0.001 0.000 0.317 199 T C 0.302 174.963 174.700 -0.066 0.000 1.059 199 T CA -0.684 61.401 62.100 -0.026 0.000 0.954 199 T CB 1.245 70.064 68.868 -0.082 0.000 0.994 199 T HN 0.121 nan 8.240 nan 0.000 0.479 200 S N 3.488 119.191 115.700 0.005 0.000 2.560 200 S HA 0.287 4.758 4.470 0.001 0.000 0.323 200 S C 0.153 174.766 174.600 0.022 0.000 1.191 200 S CA -0.375 57.828 58.200 0.005 0.000 1.231 200 S CB -0.883 62.330 63.200 0.022 0.000 1.224 200 S HN 0.868 nan 8.310 nan 0.000 0.545 201 S N 5.919 121.604 115.700 -0.024 0.000 2.446 201 S HA 0.330 4.801 4.470 0.001 0.000 0.230 201 S C -0.611 173.970 174.600 -0.031 0.000 1.051 201 S CA -0.773 57.431 58.200 0.007 0.000 1.113 201 S CB 0.277 63.516 63.200 0.065 0.000 1.184 201 S HN 0.786 nan 8.310 nan 0.000 0.435 202 L N 4.247 125.443 121.223 -0.044 0.000 2.476 202 L HA 0.615 4.956 4.340 0.001 0.000 0.255 202 L C 0.012 176.812 176.870 -0.117 0.000 1.218 202 L CA -0.028 54.745 54.840 -0.113 0.000 0.819 202 L CB 0.861 42.812 42.059 -0.179 0.000 1.119 202 L HN 0.856 nan 8.230 nan 0.000 0.485 203 M N 2.418 121.901 119.600 -0.193 0.000 2.921 203 M HA 0.119 4.600 4.480 0.001 0.000 0.211 203 M C -1.694 174.607 176.300 0.002 0.000 1.082 203 M CA -0.383 54.870 55.300 -0.077 0.000 0.718 203 M CB 0.445 33.070 32.600 0.043 0.000 3.204 203 M HN 0.266 nan 8.290 nan 0.000 0.356 204 Y N 1.100 121.476 120.300 0.127 0.000 2.783 204 Y HA 0.191 4.741 4.550 0.001 0.000 0.359 204 Y C 1.375 177.299 175.900 0.041 0.000 1.220 204 Y CA 0.394 58.550 58.100 0.094 0.000 1.649 204 Y CB -0.544 37.974 38.460 0.097 0.000 1.273 204 Y HN 0.494 nan 8.280 nan 0.000 0.506 205 T N -1.564 113.095 114.554 0.176 0.000 2.906 205 T HA 0.734 5.085 4.350 0.001 0.000 0.283 205 T C -0.298 174.327 174.700 -0.124 0.000 1.098 205 T CA -0.646 61.489 62.100 0.058 0.000 0.960 205 T CB 1.188 70.100 68.868 0.073 0.000 1.776 205 T HN 0.132 nan 8.240 nan 0.000 0.594 206 V N 2.047 121.867 119.914 -0.156 0.000 4.390 206 V HA 0.375 4.495 4.120 0.001 0.000 0.446 206 V C -0.568 175.438 176.094 -0.147 0.000 1.402 206 V CA -0.563 61.537 62.300 -0.334 0.000 2.190 206 V CB -0.595 30.902 31.823 -0.544 0.000 0.650 206 V HN 1.034 nan 8.190 nan 0.000 0.509 207 N N 1.179 119.812 118.700 -0.111 0.000 3.148 207 N HA -0.079 4.662 4.740 0.001 0.000 0.235 207 N C 1.014 176.270 175.510 -0.422 0.000 1.040 207 N CA 1.475 54.427 53.050 -0.163 0.000 0.920 207 N CB -1.183 37.254 38.487 -0.083 0.000 1.100 207 N HN 1.147 nan 8.380 nan 0.000 0.537 208 G N -1.454 107.137 108.800 -0.349 0.000 2.399 208 G HA2 -0.331 3.629 3.960 0.001 0.000 0.216 208 G HA3 -0.331 3.629 3.960 0.001 0.000 0.216 208 G C -0.186 174.777 174.900 0.103 0.000 1.096 208 G CA -0.018 44.766 45.100 -0.528 0.000 0.650 208 G HN 0.267 nan 8.290 nan 0.000 0.512 209 Y N 2.654 123.166 120.300 0.353 0.000 2.526 209 Y HA 0.397 4.948 4.550 0.001 0.000 0.330 209 Y C 1.743 177.690 175.900 0.078 0.000 1.156 209 Y CA -0.373 57.846 58.100 0.200 0.000 1.419 209 Y CB 0.296 38.816 38.460 0.100 0.000 1.250 209 Y HN 0.560 nan 8.280 nan 0.000 0.540 210 V N 0.753 120.801 119.914 0.223 0.000 5.164 210 V HA -0.022 4.098 4.120 0.001 0.000 0.266 210 V C 1.182 177.331 176.094 0.092 0.000 1.222 210 V CA 0.274 62.654 62.300 0.132 0.000 0.667 210 V CB -0.365 31.528 31.823 0.116 0.000 1.200 210 V HN 0.728 nan 8.190 nan 0.000 0.347 211 N N 1.308 120.059 118.700 0.084 0.000 2.247 211 N HA 0.143 4.883 4.740 0.001 0.000 0.189 211 N C 0.651 176.222 175.510 0.101 0.000 1.009 211 N CA 1.918 55.015 53.050 0.079 0.000 0.872 211 N CB -0.523 38.008 38.487 0.073 0.000 0.980 211 N HN 0.991 nan 8.380 nan 0.000 0.436 212 G N -1.938 106.918 108.800 0.092 0.000 2.827 212 G HA2 0.379 4.340 3.960 0.001 0.000 0.202 212 G HA3 0.379 4.340 3.960 0.001 0.000 0.202 212 G C -0.953 173.966 174.900 0.031 0.000 1.185 212 G CA 0.013 45.182 45.100 0.115 0.000 0.920 212 G HN 0.427 nan 8.290 nan 0.000 0.550 213 T N -1.805 112.731 114.554 -0.029 0.000 3.720 213 T HA -0.154 4.196 4.350 0.001 0.000 0.381 213 T C -0.125 174.273 174.700 -0.504 0.000 0.763 213 T CA 1.755 63.739 62.100 -0.193 0.000 1.957 213 T CB -2.156 66.610 68.868 -0.169 0.000 1.767 213 T HN 1.396 nan 8.240 nan 0.000 0.743 214 M N -1.756 117.633 119.600 -0.351 0.000 2.090 214 M HA 0.529 5.010 4.480 0.001 0.000 0.277 214 M C -3.035 173.151 176.300 -0.190 0.000 0.935 214 M CA -2.780 52.251 55.300 -0.448 0.000 0.966 214 M CB 1.532 34.104 32.600 -0.047 0.000 1.635 214 M HN -0.263 nan 8.290 nan 0.000 0.446 215 P HA 0.031 nan 4.420 nan 0.000 0.250 215 P C -0.782 176.525 177.300 0.012 0.000 1.198 215 P CA 0.553 63.620 63.100 -0.055 0.000 1.118 215 P CB -0.054 31.626 31.700 -0.033 0.000 1.208 216 D N 2.323 122.746 120.400 0.038 0.000 2.181 216 D HA 0.383 5.023 4.640 0.001 0.000 0.262 216 D C 0.147 176.502 176.300 0.092 0.000 1.222 216 D CA 0.345 54.380 54.000 0.059 0.000 0.993 216 D CB 0.216 41.084 40.800 0.113 0.000 1.160 216 D HN 0.160 nan 8.370 nan 0.000 0.528 217 I N -0.580 120.061 120.570 0.118 0.000 2.724 217 I HA 0.156 4.326 4.170 0.001 0.000 0.284 217 I C -0.656 175.543 176.117 0.137 0.000 1.388 217 I CA -0.352 61.036 61.300 0.147 0.000 1.081 217 I CB 0.701 38.845 38.000 0.239 0.000 1.368 217 I HN 0.509 nan 8.210 nan 0.000 0.429 218 T N 4.088 118.707 114.554 0.108 0.000 2.855 218 T HA 0.550 4.900 4.350 0.001 0.000 0.322 218 T C 0.198 174.963 174.700 0.108 0.000 1.088 218 T CA -0.400 61.761 62.100 0.102 0.000 1.104 218 T CB 0.681 69.595 68.868 0.078 0.000 0.996 218 T HN 0.454 nan 8.240 nan 0.000 0.549 219 V N 0.412 120.390 119.914 0.106 0.000 2.732 219 V HA 0.293 4.413 4.120 0.001 0.000 0.310 219 V C 0.595 176.736 176.094 0.078 0.000 1.053 219 V CA -1.054 61.305 62.300 0.100 0.000 0.957 219 V CB 1.746 33.634 31.823 0.108 0.000 1.018 219 V HN 1.181 nan 8.190 nan 0.000 0.452 220 C N 3.705 123.045 119.300 0.067 0.000 2.285 220 C HA 0.771 5.231 4.460 0.001 0.000 0.361 220 C C 0.821 175.839 174.990 0.046 0.000 1.361 220 C CA 0.146 59.195 59.018 0.052 0.000 1.775 220 C CB -2.316 25.450 27.740 0.044 0.000 2.409 220 C HN 0.988 nan 8.230 nan 0.000 0.572 229 L N 1.644 122.899 121.223 0.055 0.000 2.439 229 L HA 0.531 4.871 4.340 0.001 0.000 0.259 229 L C 0.678 177.570 176.870 0.036 0.000 1.129 229 L CA -0.091 54.778 54.840 0.049 0.000 0.803 229 L CB 0.819 42.859 42.059 -0.032 0.000 1.161 229 L HN 0.327 nan 8.230 nan 0.000 0.462 230 I N -0.672 119.921 120.570 0.039 0.000 3.095 230 I HA 0.613 4.783 4.170 0.001 0.000 0.310 230 I C -0.125 175.996 176.117 0.006 0.000 1.196 230 I CA -0.579 60.730 61.300 0.014 0.000 0.985 230 I CB 2.528 40.529 38.000 0.002 0.000 1.250 230 I HN 0.582 nan 8.210 nan 0.000 0.446 231 G N 3.267 112.077 108.800 0.017 0.000 4.341 231 G HA2 0.372 4.332 3.960 0.001 0.000 0.251 231 G HA3 0.372 4.332 3.960 0.001 0.000 0.251 231 G C -0.778 174.263 174.900 0.236 0.000 1.036 231 G CA -0.294 44.868 45.100 0.105 0.000 0.708 231 G HN 0.293 nan 8.290 nan 0.000 0.510 232 M N 0.980 120.532 119.600 -0.081 0.000 2.157 232 M HA 0.631 5.112 4.480 0.001 0.000 0.304 232 M C 1.240 177.464 176.300 -0.127 0.000 1.171 232 M CA 0.354 55.447 55.300 -0.344 0.000 1.157 232 M CB 1.450 33.544 32.600 -0.843 0.000 1.403 232 M HN 0.314 nan 8.290 nan 0.000 0.473 233 S N -0.784 114.700 115.700 -0.360 0.000 3.784 233 S HA 0.047 4.518 4.470 0.001 0.000 0.112 233 S C 0.662 175.283 174.600 0.035 0.000 0.832 233 S CA 1.039 59.263 58.200 0.040 0.000 1.313 233 S CB -0.964 62.413 63.200 0.296 0.000 0.938 233 S HN 1.183 nan 8.310 nan 0.000 0.711 234 S N -0.649 114.951 115.700 -0.168 0.000 2.158 234 S HA -0.185 4.286 4.470 0.001 0.000 0.217 234 S C 0.928 175.522 174.600 -0.011 0.000 1.174 234 S CA 2.706 60.894 58.200 -0.019 0.000 1.743 234 S CB -1.833 61.495 63.200 0.213 0.000 2.357 234 S HN 1.788 nan 8.310 nan 0.000 0.601 235 G N 0.869 109.676 108.800 0.013 0.000 2.667 235 G HA2 0.661 4.621 3.960 0.001 0.000 0.310 235 G HA3 0.661 4.621 3.960 0.001 0.000 0.310 235 G C -3.104 171.778 174.900 -0.029 0.000 1.259 235 G CA -1.248 43.855 45.100 0.004 0.000 1.019 235 G HN 0.386 nan 8.290 nan 0.000 0.496 236 P HA 0.290 nan 4.420 nan 0.000 0.264 236 P C -0.571 176.674 177.300 -0.093 0.000 1.183 236 P CA 0.542 63.603 63.100 -0.065 0.000 0.763 236 P CB 0.974 32.646 31.700 -0.047 0.000 0.807 237 E N 2.100 122.196 120.200 -0.174 0.000 2.401 237 E HA 0.471 4.821 4.350 0.001 0.000 0.283 237 E C -1.973 174.330 176.600 -0.494 0.000 1.053 237 E CA -0.678 55.535 56.400 -0.310 0.000 0.842 237 E CB 0.656 30.156 29.700 -0.332 0.000 1.222 237 E HN 0.332 nan 8.360 nan 0.000 0.429 238 L N 0.521 121.421 121.223 -0.538 0.000 2.409 238 L HA 0.794 5.135 4.340 0.001 0.000 0.272 238 L C -1.271 175.360 176.870 -0.399 0.000 0.980 238 L CA -0.908 53.660 54.840 -0.454 0.000 0.826 238 L CB 1.150 43.078 42.059 -0.219 0.000 1.268 238 L HN 0.297 nan 8.230 nan 0.000 0.407 239 F N 0.844 120.858 119.950 0.106 0.000 2.436 239 F HA 0.522 5.049 4.527 0.001 0.000 0.340 239 F C 0.568 176.389 175.800 0.034 0.000 1.113 239 F CA -0.668 57.435 58.000 0.171 0.000 1.022 239 F CB 2.233 41.291 39.000 0.097 0.000 1.128 239 F HN 0.469 nan 8.300 nan 0.000 0.466 240 S N 4.139 119.985 115.700 0.245 0.000 2.497 240 S HA 0.403 4.873 4.470 0.001 0.000 0.176 240 S C 0.056 174.700 174.600 0.075 0.000 1.445 240 S CA -0.503 57.754 58.200 0.094 0.000 1.092 240 S CB -0.530 62.704 63.200 0.057 0.000 1.216 240 S HN 0.431 nan 8.310 nan 0.000 0.486 241 I N 3.392 123.909 120.570 -0.089 0.000 2.680 241 I HA -0.053 4.117 4.170 0.001 0.000 0.286 241 I C 0.938 177.129 176.117 0.124 0.000 1.144 241 I CA 0.559 61.759 61.300 -0.166 0.000 1.370 241 I CB -0.124 37.563 38.000 -0.522 0.000 1.420 241 I HN 0.558 nan 8.210 nan 0.000 0.540 242 H N 7.415 126.547 119.070 0.103 0.000 2.597 242 H HA 0.294 4.850 4.556 0.001 0.000 0.303 242 H C -0.677 174.778 175.328 0.212 0.000 1.057 242 H CA -0.915 55.206 56.048 0.122 0.000 1.261 242 H CB 0.695 30.489 29.762 0.053 0.000 1.397 242 H HN 0.363 nan 8.280 nan 0.000 0.461 243 F N 3.044 123.074 119.950 0.133 0.000 2.378 243 F HA 0.112 4.639 4.527 0.001 0.000 0.319 243 F C 0.457 176.170 175.800 -0.144 0.000 1.155 243 F CA -0.261 57.741 58.000 0.003 0.000 1.157 243 F CB 0.939 39.955 39.000 0.027 0.000 1.252 243 F HN 0.624 nan 8.300 nan 0.000 0.550 244 N N 1.005 119.639 118.700 -0.109 0.000 2.818 244 N HA 0.509 5.249 4.740 0.001 0.000 0.301 244 N C -1.079 174.198 175.510 -0.388 0.000 1.821 244 N CA -0.283 52.606 53.050 -0.268 0.000 0.930 244 N CB 1.145 39.534 38.487 -0.164 0.000 1.263 244 N HN 0.727 nan 8.380 nan 0.000 0.487 245 G N 0.539 109.253 108.800 -0.143 0.000 2.174 245 G HA2 0.017 3.977 3.960 0.001 0.000 0.312 245 G HA3 0.017 3.977 3.960 0.001 0.000 0.312 245 G C -0.485 174.427 174.900 0.019 0.000 1.663 245 G CA -0.901 44.123 45.100 -0.126 0.000 0.920 245 G HN 0.315 nan 8.290 nan 0.000 0.664 246 Q N 1.386 121.166 119.800 -0.033 0.000 2.185 246 Q HA 0.066 4.406 4.340 0.001 0.000 0.179 246 Q C 0.887 176.875 176.000 -0.020 0.000 0.810 246 Q CA 0.076 55.867 55.803 -0.021 0.000 1.021 246 Q CB 0.440 29.152 28.738 -0.043 0.000 1.244 246 Q HN 0.485 nan 8.270 nan 0.000 0.404 247 V N 0.901 120.822 119.914 0.011 0.000 3.647 247 V HA 0.087 4.207 4.120 0.001 0.000 0.279 247 V C 0.579 176.621 176.094 -0.087 0.000 1.314 247 V CA -0.125 62.171 62.300 -0.007 0.000 1.125 247 V CB 0.056 31.919 31.823 0.068 0.000 0.907 247 V HN 0.642 nan 8.190 nan 0.000 0.434 248 L N -0.003 121.140 121.223 -0.134 0.000 2.312 248 L HA 0.655 4.995 4.340 0.001 0.000 0.287 248 L C -0.370 176.424 176.870 -0.126 0.000 1.091 248 L CA 0.101 54.817 54.840 -0.207 0.000 0.846 248 L CB 0.486 42.379 42.059 -0.276 0.000 1.219 248 L HN -0.016 nan 8.230 nan 0.000 0.439 249 E N 4.024 124.154 120.200 -0.117 0.000 2.141 249 E HA 0.256 4.606 4.350 0.001 0.000 0.259 249 E C -0.979 175.571 176.600 -0.083 0.000 0.883 249 E CA -0.271 56.075 56.400 -0.089 0.000 0.744 249 E CB 1.850 31.495 29.700 -0.091 0.000 1.150 249 E HN 0.683 nan 8.360 nan 0.000 0.420 250 Q N 3.124 122.893 119.800 -0.052 0.000 2.406 250 Q HA 0.171 4.512 4.340 0.001 0.000 0.242 250 Q C -0.096 175.894 176.000 -0.017 0.000 1.036 250 Q CA -0.119 55.654 55.803 -0.051 0.000 0.904 250 Q CB 0.521 29.233 28.738 -0.043 0.000 1.244 250 Q HN 0.503 nan 8.270 nan 0.000 0.478 251 N N 0.653 119.328 118.700 -0.041 0.000 2.213 251 N HA -0.290 4.451 4.740 0.001 0.000 0.179 251 N C 0.048 175.563 175.510 0.008 0.000 0.626 251 N CA 1.511 54.550 53.050 -0.017 0.000 1.436 251 N CB -0.836 37.655 38.487 0.007 0.000 1.439 251 N HN 0.662 nan 8.380 nan 0.000 0.407 252 H N 1.473 120.543 119.070 0.000 0.000 2.467 252 H HA 0.320 4.876 4.556 0.001 0.000 0.275 252 H C -0.885 174.488 175.328 0.075 0.000 1.131 252 H CA 0.240 56.296 56.048 0.014 0.000 0.989 252 H CB -0.405 29.361 29.762 0.006 0.000 1.696 252 H HN 0.439 nan 8.280 nan 0.000 0.574 253 H N 0.581 119.687 119.070 0.061 0.000 3.140 253 H HA 0.155 4.712 4.556 0.001 0.000 0.336 253 H C -0.966 174.354 175.328 -0.013 0.000 1.142 253 H CA -0.638 55.431 56.048 0.035 0.000 1.308 253 H CB 1.478 31.259 29.762 0.031 0.000 1.970 253 H HN 0.242 nan 8.280 nan 0.000 0.521 254 K N 4.294 124.610 120.400 -0.140 0.000 2.168 254 K HA 0.521 4.841 4.320 0.001 0.000 0.258 254 K C 0.045 176.724 176.600 0.131 0.000 1.010 254 K CA -0.402 55.867 56.287 -0.029 0.000 0.929 254 K CB 0.794 33.222 32.500 -0.121 0.000 0.998 254 K HN 0.476 nan 8.250 nan 0.000 0.479 255 I N -1.727 118.871 120.570 0.046 0.000 2.647 255 I HA 0.346 4.516 4.170 0.001 0.000 0.295 255 I C 0.099 176.218 176.117 0.004 0.000 1.078 255 I CA -0.822 60.500 61.300 0.037 0.000 1.048 255 I CB 2.519 40.521 38.000 0.003 0.000 1.239 255 I HN 0.635 nan 8.210 nan 0.000 0.421 256 S N 3.511 119.210 115.700 -0.002 0.000 2.359 256 S HA -0.013 4.458 4.470 0.001 0.000 0.222 256 S C 0.874 175.476 174.600 0.003 0.000 1.038 256 S CA 1.764 59.958 58.200 -0.011 0.000 1.051 256 S CB -0.313 62.847 63.200 -0.067 0.000 0.944 256 S HN 0.909 nan 8.310 nan 0.000 0.433 257 A N -0.157 122.638 122.820 -0.042 0.000 2.485 257 A HA 0.799 5.120 4.320 0.001 0.000 0.292 257 A C -0.910 176.647 177.584 -0.044 0.000 1.147 257 A CA -0.766 51.260 52.037 -0.018 0.000 0.750 257 A CB 0.952 19.912 19.000 -0.067 0.000 1.331 257 A HN 0.261 nan 8.150 nan 0.000 0.419 258 I N 0.295 120.836 120.570 -0.050 0.000 2.648 258 I HA 0.504 4.674 4.170 0.001 0.000 0.304 258 I C -0.321 175.759 176.117 -0.061 0.000 1.009 258 I CA -0.438 60.817 61.300 -0.076 0.000 1.114 258 I CB 2.405 40.333 38.000 -0.120 0.000 1.293 258 I HN 0.563 nan 8.210 nan 0.000 0.449 259 T N 5.862 120.384 114.554 -0.053 0.000 2.841 259 T HA 0.709 5.060 4.350 0.001 0.000 0.283 259 T C -0.421 174.269 174.700 -0.017 0.000 1.000 259 T CA -0.492 61.590 62.100 -0.029 0.000 0.977 259 T CB 1.590 70.436 68.868 -0.037 0.000 0.979 259 T HN 0.281 nan 8.240 nan 0.000 0.446 260 L N 2.077 123.320 121.223 0.033 0.000 2.303 260 L HA 0.912 5.252 4.340 0.001 0.000 0.256 260 L C -0.759 176.128 176.870 0.028 0.000 1.034 260 L CA -1.410 53.471 54.840 0.068 0.000 0.832 260 L CB 2.187 44.344 42.059 0.164 0.000 1.403 260 L HN 0.460 nan 8.230 nan 0.000 0.419 261 V N -3.188 116.727 119.914 0.002 0.000 3.078 261 V HA 0.416 4.537 4.120 0.001 0.000 0.311 261 V C 0.776 176.827 176.094 -0.071 0.000 1.138 261 V CA -0.586 61.634 62.300 -0.133 0.000 1.007 261 V CB 1.304 33.055 31.823 -0.120 0.000 1.045 261 V HN 0.808 nan 8.190 nan 0.000 0.432 262 S N 1.296 116.894 115.700 -0.169 0.000 2.570 262 S HA -0.315 4.155 4.470 0.001 0.000 0.300 262 S C 1.149 175.680 174.600 -0.115 0.000 1.224 262 S CA 2.769 60.911 58.200 -0.096 0.000 1.103 262 S CB -0.386 62.729 63.200 -0.141 0.000 1.009 262 S HN 1.871 nan 8.310 nan 0.000 0.458 263 A N 0.182 122.930 122.820 -0.121 0.000 2.709 263 A HA 0.461 4.782 4.320 0.001 0.000 0.241 263 A C 0.224 177.741 177.584 -0.110 0.000 0.879 263 A CA 0.027 51.954 52.037 -0.184 0.000 1.120 263 A CB 0.406 19.251 19.000 -0.258 0.000 1.226 263 A HN 0.355 nan 8.150 nan 0.000 0.468 264 T N -0.479 114.046 114.554 -0.049 0.000 2.912 264 T HA 0.579 4.930 4.350 0.001 0.000 0.326 264 T C 0.206 174.906 174.700 0.000 0.000 1.080 264 T CA 0.198 62.286 62.100 -0.020 0.000 1.000 264 T CB 0.709 69.565 68.868 -0.020 0.000 1.008 264 T HN 0.744 nan 8.240 nan 0.000 0.473 265 S N 3.253 118.957 115.700 0.006 0.000 2.624 265 S HA 0.737 5.208 4.470 0.001 0.000 0.263 265 S C -0.097 174.495 174.600 -0.013 0.000 1.287 265 S CA -0.522 57.682 58.200 0.006 0.000 0.990 265 S CB 0.829 64.042 63.200 0.021 0.000 0.950 265 S HN 0.836 nan 8.310 nan 0.000 0.561 266 T N 0.622 115.152 114.554 -0.039 0.000 2.956 266 T HA 0.575 4.926 4.350 0.001 0.000 0.312 266 T C -0.313 174.299 174.700 -0.147 0.000 1.151 266 T CA -0.635 61.413 62.100 -0.086 0.000 1.024 266 T CB 1.737 70.552 68.868 -0.088 0.000 1.140 266 T HN 0.938 nan 8.240 nan 0.000 0.473 277 R N 0.480 121.096 120.500 0.193 0.000 2.810 277 R HA 0.345 4.685 4.340 0.001 0.000 0.280 277 R C -1.698 174.665 176.300 0.105 0.000 1.517 277 R CA -0.475 55.697 56.100 0.120 0.000 1.063 277 R CB 1.130 31.435 30.300 0.008 0.000 1.275 277 R HN 0.579 nan 8.270 nan 0.000 0.464 278 W N 0.029 121.333 121.300 0.005 0.000 3.274 278 W HA 0.522 5.182 4.660 0.001 0.000 0.353 278 W C -0.038 176.501 176.519 0.033 0.000 1.147 278 W CA -0.209 57.132 57.345 -0.005 0.000 1.054 278 W CB 1.374 30.811 29.460 -0.039 0.000 1.510 278 W HN 0.062 nan 8.180 nan 0.000 0.602 279 T N 2.029 116.791 114.554 0.346 0.000 2.885 279 T HA 0.623 4.973 4.350 0.001 0.000 0.285 279 T C -0.816 173.915 174.700 0.051 0.000 1.019 279 T CA -0.558 61.689 62.100 0.245 0.000 1.010 279 T CB 0.998 70.045 68.868 0.299 0.000 1.022 279 T HN 0.098 nan 8.240 nan 0.000 0.466 280 I N 2.374 122.928 120.570 -0.026 0.000 2.502 280 I HA 0.570 4.740 4.170 0.001 0.000 0.276 280 I C 0.133 176.330 176.117 0.134 0.000 1.057 280 I CA -0.627 60.638 61.300 -0.057 0.000 1.163 280 I CB 0.720 38.630 38.000 -0.150 0.000 1.288 280 I HN 0.666 nan 8.210 nan 0.000 0.479 281 A N 3.558 126.462 122.820 0.139 0.000 2.322 281 A HA 0.823 5.144 4.320 0.001 0.000 0.327 281 A C -0.281 177.482 177.584 0.300 0.000 1.134 281 A CA -0.540 51.640 52.037 0.238 0.000 0.831 281 A CB 1.415 20.495 19.000 0.135 0.000 1.288 281 A HN 0.453 nan 8.150 nan 0.000 0.472 282 S N 1.055 116.994 115.700 0.398 0.000 2.505 282 S HA 0.261 4.732 4.470 0.001 0.000 0.280 282 S C -0.129 174.655 174.600 0.307 0.000 1.197 282 S CA -0.307 58.123 58.200 0.382 0.000 1.138 282 S CB 0.119 63.658 63.200 0.565 0.000 1.010 282 S HN 0.554 nan 8.310 nan 0.000 0.480 283 L N 5.282 126.605 121.223 0.168 0.000 2.597 283 L HA 0.213 4.554 4.340 0.001 0.000 0.261 283 L C -1.051 175.882 176.870 0.105 0.000 1.389 283 L CA 0.579 55.485 54.840 0.110 0.000 1.203 283 L CB -0.584 41.495 42.059 0.033 0.000 1.401 283 L HN 0.559 nan 8.230 nan 0.000 0.443 284 I N 2.948 123.595 120.570 0.128 0.000 2.499 284 I HA 0.260 4.431 4.170 0.001 0.000 0.288 284 I C -1.578 174.542 176.117 0.006 0.000 1.048 284 I CA -1.874 59.412 61.300 -0.023 0.000 1.062 284 I CB 1.950 39.790 38.000 -0.267 0.000 1.238 284 I HN 0.081 nan 8.210 nan 0.000 0.426 285 P HA -0.171 nan 4.420 nan 0.000 0.223 285 P C 0.613 177.925 177.300 0.019 0.000 1.138 285 P CA 1.512 64.628 63.100 0.027 0.000 0.787 285 P CB -0.005 31.698 31.700 0.004 0.000 0.752 286 R N -3.709 116.766 120.500 -0.042 0.000 2.544 286 R HA 0.207 4.548 4.340 0.001 0.000 0.426 286 R C 0.825 177.118 176.300 -0.012 0.000 0.943 286 R CA -0.060 56.023 56.100 -0.030 0.000 1.162 286 R CB 0.295 30.549 30.300 -0.075 0.000 1.588 286 R HN 0.402 nan 8.270 nan 0.000 0.563 287 H N -1.762 117.288 119.070 -0.034 0.000 2.258 287 H HA 0.070 4.626 4.556 0.001 0.000 0.250 287 H C 1.064 176.503 175.328 0.186 0.000 0.908 287 H CA 0.164 56.230 56.048 0.030 0.000 1.096 287 H CB 0.386 30.230 29.762 0.137 0.000 1.422 287 H HN 0.007 nan 8.280 nan 0.000 0.469 288 F N 2.006 122.087 119.950 0.219 0.000 2.512 288 F HA 0.030 4.558 4.527 0.001 0.000 0.296 288 F C 1.696 177.579 175.800 0.139 0.000 1.110 288 F CA 0.819 58.921 58.000 0.170 0.000 1.446 288 F CB 0.356 39.453 39.000 0.161 0.000 1.092 288 F HN -0.020 nan 8.300 nan 0.000 0.554 289 Q N 0.602 120.391 119.800 -0.018 0.000 2.225 289 Q HA 0.401 4.742 4.340 0.001 0.000 0.222 289 Q C 0.148 176.151 176.000 0.004 0.000 0.887 289 Q CA 0.440 56.177 55.803 -0.111 0.000 0.958 289 Q CB -0.242 28.494 28.738 -0.003 0.000 1.058 289 Q HN 0.349 nan 8.270 nan 0.000 0.459 290 A N -2.148 120.709 122.820 0.063 0.000 2.631 290 A HA 0.579 4.900 4.320 0.001 0.000 0.258 290 A C 1.067 178.742 177.584 0.153 0.000 1.027 290 A CA 0.200 52.336 52.037 0.164 0.000 1.015 290 A CB 0.003 19.227 19.000 0.373 0.000 1.206 290 A HN 0.461 nan 8.150 nan 0.000 0.556 291 G N -0.339 108.510 108.800 0.083 0.000 2.213 291 G HA2 -0.219 3.742 3.960 0.001 0.000 0.226 291 G HA3 -0.219 3.742 3.960 0.001 0.000 0.226 291 G C 0.328 175.271 174.900 0.072 0.000 0.992 291 G CA 0.117 45.266 45.100 0.082 0.000 0.632 291 G HN 0.402 nan 8.290 nan 0.000 0.511 292 M N 2.286 121.946 119.600 0.099 0.000 2.628 292 M HA 0.321 4.801 4.480 0.001 0.000 0.326 292 M C 0.450 176.764 176.300 0.024 0.000 1.613 292 M CA 0.926 56.225 55.300 -0.001 0.000 1.387 292 M CB -0.075 32.534 32.600 0.015 0.000 1.761 292 M HN 0.541 nan 8.290 nan 0.000 0.459 293 Q N 2.433 122.147 119.800 -0.143 0.000 2.364 293 Q HA 0.651 4.991 4.340 0.001 0.000 0.251 293 Q C -1.873 173.817 176.000 -0.517 0.000 0.927 293 Q CA -0.884 54.819 55.803 -0.167 0.000 0.924 293 Q CB 1.506 30.259 28.738 0.025 0.000 1.419 293 Q HN 0.603 nan 8.270 nan 0.000 0.427 294 A N 3.378 125.965 122.820 -0.389 0.000 2.511 294 A HA 0.546 4.867 4.320 0.001 0.000 0.340 294 A C -1.106 176.295 177.584 -0.304 0.000 1.396 294 A CA -0.580 51.209 52.037 -0.413 0.000 0.887 294 A CB -0.154 18.722 19.000 -0.207 0.000 1.145 294 A HN 0.557 nan 8.150 nan 0.000 0.497 295 Y N 2.346 122.638 120.300 -0.014 0.000 2.802 295 Y HA 0.055 4.606 4.550 0.001 0.000 0.333 295 Y C 1.116 177.004 175.900 -0.021 0.000 1.244 295 Y CA -0.221 57.871 58.100 -0.013 0.000 1.558 295 Y CB -0.666 37.787 38.460 -0.011 0.000 1.233 295 Y HN 0.530 nan 8.280 nan 0.000 0.547 296 I N 0.000 120.630 120.570 0.100 0.000 2.984 296 I HA 0.000 4.170 4.170 0.001 0.000 0.288 296 I CA 0.000 61.334 61.300 0.056 0.000 1.566 296 I CB 0.000 38.030 38.000 0.050 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494