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 3h8b_1_C DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.069 19.000 0.114 0.000 0.831 2 P HA 0.351 nan 4.420 nan 0.000 0.271 2 P C 0.732 178.108 177.300 0.126 0.000 1.233 2 P CA -0.577 62.557 63.100 0.056 0.000 0.789 2 P CB 0.522 32.213 31.700 -0.014 0.000 0.951 3 R N -0.301 120.222 120.500 0.039 0.000 2.115 3 R HA 0.068 4.407 4.340 -0.001 0.000 0.230 3 R C 0.187 176.592 176.300 0.175 0.000 1.111 3 R CA 0.981 57.079 56.100 -0.003 0.000 0.976 3 R CB -0.445 29.755 30.300 -0.166 0.000 0.870 3 R HN 0.452 nan 8.270 nan 0.000 0.445 4 S N -0.475 115.270 115.700 0.075 0.000 2.546 4 S HA 0.592 5.062 4.470 -0.001 0.000 0.274 4 S C -0.956 173.354 174.600 -0.484 0.000 1.121 4 S CA -0.746 57.382 58.200 -0.121 0.000 0.887 4 S CB 3.172 66.386 63.200 0.023 0.000 1.094 4 S HN -0.118 nan 8.310 nan 0.000 0.474 5 V N 1.752 121.190 119.914 -0.793 0.000 2.891 5 V HA 0.636 4.755 4.120 -0.001 0.000 0.304 5 V C -1.700 174.044 176.094 -0.583 0.000 1.171 5 V CA -0.612 61.218 62.300 -0.784 0.000 0.943 5 V CB 2.269 33.501 31.823 -0.985 0.000 1.037 5 V HN 0.944 nan 8.190 nan 0.000 0.427 6 D N 2.115 122.174 120.400 -0.568 0.000 2.365 6 D HA 0.276 4.915 4.640 -0.001 0.000 0.235 6 D C -0.110 175.953 176.300 -0.396 0.000 1.368 6 D CA -0.435 53.361 54.000 -0.341 0.000 1.001 6 D CB 1.047 41.728 40.800 -0.197 0.000 1.364 6 D HN 0.476 nan 8.370 nan 0.000 0.577 7 W N 2.458 123.675 121.300 -0.138 0.000 2.699 7 W HA 0.113 4.773 4.660 -0.001 0.000 0.249 7 W C 2.200 178.649 176.519 -0.117 0.000 1.280 7 W CA -0.177 57.031 57.345 -0.228 0.000 1.345 7 W CB 0.221 29.493 29.460 -0.312 0.000 1.128 7 W HN 0.272 nan 8.180 nan 0.000 0.642 8 R N 0.618 121.175 120.500 0.095 0.000 2.148 8 R HA -0.133 4.206 4.340 -0.001 0.000 0.227 8 R C 1.613 177.928 176.300 0.025 0.000 1.103 8 R CA 1.228 57.369 56.100 0.068 0.000 0.983 8 R CB -0.201 30.108 30.300 0.014 0.000 0.874 8 R HN 0.343 nan 8.270 nan 0.000 0.451 9 E N 0.159 120.342 120.200 -0.029 0.000 2.209 9 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 9 E C 1.185 177.803 176.600 0.030 0.000 0.993 9 E CA 0.924 57.302 56.400 -0.038 0.000 0.819 9 E CB 0.213 29.845 29.700 -0.114 0.000 0.745 9 E HN 0.097 nan 8.360 nan 0.000 0.477 10 K N -0.890 119.571 120.400 0.102 0.000 2.358 10 K HA 0.136 4.455 4.320 -0.001 0.000 0.197 10 K C 0.849 177.627 176.600 0.295 0.000 1.025 10 K CA 0.626 57.077 56.287 0.274 0.000 1.104 10 K CB 1.429 34.192 32.500 0.438 0.000 0.855 10 K HN 0.213 nan 8.250 nan 0.000 0.531 11 G N 1.518 110.367 108.800 0.083 0.000 2.137 11 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.237 11 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.237 11 G C 0.319 174.787 174.900 -0.720 0.000 1.002 11 G CA -0.021 44.938 45.100 -0.234 0.000 0.702 11 G HN 0.256 nan 8.290 nan 0.000 0.515 12 Y N -0.513 119.477 120.300 -0.516 0.000 2.523 12 Y HA 0.366 4.915 4.550 -0.001 0.000 0.279 12 Y C 1.577 177.370 175.900 -0.179 0.000 1.139 12 Y CA 0.310 58.161 58.100 -0.415 0.000 1.296 12 Y CB 0.633 39.065 38.460 -0.048 0.000 1.045 12 Y HN 0.220 nan 8.280 nan 0.000 0.538 13 V N 0.970 120.917 119.914 0.056 0.000 2.459 13 V HA 0.304 4.423 4.120 -0.001 0.000 0.295 13 V C 0.348 176.481 176.094 0.064 0.000 1.029 13 V CA -1.121 61.238 62.300 0.099 0.000 0.874 13 V CB 1.285 33.223 31.823 0.191 0.000 0.985 13 V HN 0.201 nan 8.190 nan 0.000 0.438 14 T N 3.552 118.146 114.554 0.067 0.000 2.788 14 T HA 0.487 4.836 4.350 -0.001 0.000 0.280 14 T C -2.404 172.353 174.700 0.096 0.000 0.984 14 T CA -1.536 60.603 62.100 0.064 0.000 0.972 14 T CB 0.839 69.741 68.868 0.057 0.000 1.039 14 T HN 0.452 nan 8.240 nan 0.000 0.530 15 P HA 0.239 nan 4.420 nan 0.000 0.271 15 P C -0.449 176.911 177.300 0.100 0.000 1.233 15 P CA -0.625 62.540 63.100 0.108 0.000 0.789 15 P CB 0.245 31.997 31.700 0.087 0.000 0.951 16 V N 2.389 122.368 119.914 0.109 0.000 2.673 16 V HA -0.026 4.093 4.120 -0.001 0.000 0.303 16 V C 0.840 176.956 176.094 0.036 0.000 1.046 16 V CA 0.795 63.123 62.300 0.047 0.000 1.126 16 V CB -0.313 31.547 31.823 0.061 0.000 0.934 16 V HN 0.483 nan 8.190 nan 0.000 0.487 17 K N 3.440 123.838 120.400 -0.004 0.000 2.288 17 K HA 0.503 4.822 4.320 -0.001 0.000 0.234 17 K C -0.457 176.028 176.600 -0.191 0.000 1.037 17 K CA -1.007 55.264 56.287 -0.027 0.000 0.914 17 K CB 0.907 33.479 32.500 0.120 0.000 1.197 17 K HN 0.520 nan 8.250 nan 0.000 0.471 18 N N 1.589 120.133 118.700 -0.259 0.000 2.519 18 N HA 0.012 4.751 4.740 -0.001 0.000 0.286 18 N C 0.059 175.306 175.510 -0.439 0.000 1.079 18 N CA -0.240 52.647 53.050 -0.272 0.000 0.878 18 N CB 1.459 39.913 38.487 -0.056 0.000 1.375 18 N HN 0.665 nan 8.380 nan 0.000 0.514 19 Q N 2.410 121.794 119.800 -0.695 0.000 2.369 19 Q HA 0.150 4.490 4.340 -0.001 0.000 0.206 19 Q C 0.910 176.948 176.000 0.063 0.000 0.963 19 Q CA 0.751 56.232 55.803 -0.535 0.000 0.894 19 Q CB -0.061 28.372 28.738 -0.508 0.000 0.965 19 Q HN 0.653 nan 8.270 nan 0.000 0.475 20 G N 1.528 110.312 108.800 -0.027 0.000 2.601 20 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.252 20 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.252 20 G C -0.649 174.225 174.900 -0.044 0.000 1.294 20 G CA 0.051 45.148 45.100 -0.004 0.000 0.912 20 G HN 0.486 nan 8.290 nan 0.000 0.574 21 Q N -0.278 119.501 119.800 -0.034 0.000 3.254 21 Q HA 0.414 4.753 4.340 -0.001 0.000 0.315 21 Q C 0.089 176.088 176.000 -0.001 0.000 1.405 21 Q CA 0.343 56.117 55.803 -0.048 0.000 0.966 21 Q CB 0.021 28.729 28.738 -0.050 0.000 1.706 21 Q HN 0.769 nan 8.270 nan 0.000 0.525 22 c N -0.845 117.777 118.600 0.036 0.000 2.811 22 c HA 0.552 5.122 4.570 -0.001 0.000 0.352 22 c C 0.873 175.031 174.090 0.114 0.000 1.098 22 c CA -0.532 55.850 56.329 0.089 0.000 1.295 22 c CB 1.128 43.726 42.510 0.147 0.000 1.758 22 c HN 0.745 nan 8.230 nan 0.000 0.488 23 G N 3.739 112.618 108.800 0.131 0.000 3.401 23 G HA2 0.304 4.263 3.960 -0.001 0.000 0.251 23 G HA3 0.304 4.263 3.960 -0.001 0.000 0.251 23 G C 0.784 175.836 174.900 0.254 0.000 0.960 23 G CA 0.484 45.691 45.100 0.178 0.000 1.900 23 G HN 1.312 nan 8.290 nan 0.000 0.645 24 S N -1.232 114.543 115.700 0.125 0.000 2.575 24 S HA -0.031 4.438 4.470 -0.001 0.000 0.237 24 S C 2.112 176.525 174.600 -0.311 0.000 0.975 24 S CA 0.170 58.240 58.200 -0.216 0.000 0.960 24 S CB -0.830 62.358 63.200 -0.019 0.000 0.822 24 S HN 0.693 nan 8.310 nan 0.000 0.472 25 C N 1.079 120.375 119.300 -0.006 0.000 2.403 25 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 25 C C 2.688 177.630 174.990 -0.080 0.000 1.248 25 C CA 0.517 59.562 59.018 0.045 0.000 1.762 25 C CB -2.086 25.761 27.740 0.178 0.000 2.014 25 C HN 0.887 nan 8.230 nan 0.000 0.486 26 W N 2.467 123.761 121.300 -0.009 0.000 2.342 26 W HA -0.003 4.656 4.660 -0.002 0.000 0.297 26 W C 2.211 178.649 176.519 -0.134 0.000 1.213 26 W CA 1.337 58.615 57.345 -0.113 0.000 1.251 26 W CB -1.493 27.883 29.460 -0.140 0.000 1.136 26 W HN 0.473 nan 8.180 nan 0.000 0.526 27 A N 0.779 122.989 122.820 -1.017 0.000 1.929 27 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 27 A C 1.857 179.094 177.584 -0.579 0.000 1.176 27 A CA 1.272 52.759 52.037 -0.916 0.000 0.628 27 A CB -1.327 16.846 19.000 -1.378 0.000 0.816 27 A HN 0.197 nan 8.150 nan 0.000 0.444 28 F N -0.014 119.679 119.950 -0.428 0.000 2.186 28 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 28 F C 2.933 178.616 175.800 -0.195 0.000 1.090 28 F CA 1.453 59.278 58.000 -0.293 0.000 1.307 28 F CB -0.372 38.451 39.000 -0.294 0.000 1.019 28 F HN 0.264 nan 8.300 nan 0.000 0.489 29 S N -0.084 115.595 115.700 -0.035 0.000 2.368 29 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 29 S C 2.313 176.923 174.600 0.017 0.000 1.029 29 S CA 1.128 59.306 58.200 -0.037 0.000 0.988 29 S CB -0.523 62.627 63.200 -0.084 0.000 0.838 29 S HN 0.286 nan 8.310 nan 0.000 0.462 30 A N 1.068 123.863 122.820 -0.042 0.000 1.858 30 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 30 A C 2.502 180.187 177.584 0.168 0.000 1.190 30 A CA 2.486 54.548 52.037 0.041 0.000 0.617 30 A CB -1.790 17.099 19.000 -0.186 0.000 0.827 30 A HN 0.778 nan 8.150 nan 0.000 0.443 31 T N -2.405 112.146 114.554 -0.005 0.000 2.788 31 T HA -0.012 4.337 4.350 -0.001 0.000 0.268 31 T C 1.888 176.616 174.700 0.046 0.000 1.044 31 T CA 1.677 63.775 62.100 -0.003 0.000 1.139 31 T CB -0.993 67.789 68.868 -0.143 0.000 0.867 31 T HN 0.455 nan 8.240 nan 0.000 0.454 32 G N 1.382 110.210 108.800 0.046 0.000 2.421 32 G HA2 0.045 4.004 3.960 -0.001 0.000 0.216 32 G HA3 0.045 4.004 3.960 -0.001 0.000 0.216 32 G C 1.927 176.885 174.900 0.096 0.000 1.171 32 G CA 0.860 46.000 45.100 0.067 0.000 0.775 32 G HN 0.753 nan 8.290 nan 0.000 0.543 33 A N 0.140 123.044 122.820 0.141 0.000 1.930 33 A HA 0.211 4.530 4.320 -0.001 0.000 0.217 33 A C 2.371 180.008 177.584 0.089 0.000 1.175 33 A CA 1.013 53.134 52.037 0.140 0.000 0.627 33 A CB -0.342 18.804 19.000 0.243 0.000 0.815 33 A HN 0.348 nan 8.150 nan 0.000 0.443 34 L N -0.806 120.492 121.223 0.125 0.000 2.109 34 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 34 L C 2.523 179.427 176.870 0.056 0.000 1.086 34 L CA 1.498 56.382 54.840 0.074 0.000 0.760 34 L CB -0.383 41.755 42.059 0.132 0.000 0.910 34 L HN 0.513 nan 8.230 nan 0.000 0.437 35 E N -0.485 119.754 120.200 0.066 0.000 2.058 35 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 35 E C 2.019 178.650 176.600 0.053 0.000 0.997 35 E CA 1.225 57.660 56.400 0.058 0.000 0.801 35 E CB -0.287 29.445 29.700 0.054 0.000 0.746 35 E HN 0.586 nan 8.360 nan 0.000 0.450 36 G N 0.563 109.397 108.800 0.056 0.000 2.418 36 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 36 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 36 G C 1.511 176.400 174.900 -0.020 0.000 1.158 36 G CA 0.417 45.554 45.100 0.061 0.000 0.771 36 G HN 0.088 nan 8.290 nan 0.000 0.545 37 Q N -0.367 119.423 119.800 -0.017 0.000 2.172 37 Q HA 0.099 4.438 4.340 -0.001 0.000 0.200 37 Q C 2.673 178.639 176.000 -0.057 0.000 0.964 37 Q CA 0.592 56.367 55.803 -0.046 0.000 0.855 37 Q CB -0.318 28.401 28.738 -0.031 0.000 0.918 37 Q HN 0.352 nan 8.270 nan 0.000 0.444 38 M N -0.675 118.911 119.600 -0.024 0.000 2.175 38 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 38 M C 1.995 178.262 176.300 -0.055 0.000 1.063 38 M CA 0.923 56.210 55.300 -0.023 0.000 1.119 38 M CB -1.026 31.585 32.600 0.019 0.000 1.377 38 M HN 0.134 nan 8.290 nan 0.000 0.415 39 F N 1.269 121.092 119.950 -0.211 0.000 2.102 39 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 39 F C 2.644 178.216 175.800 -0.380 0.000 1.105 39 F CA 1.843 59.664 58.000 -0.299 0.000 1.239 39 F CB -0.430 38.315 39.000 -0.425 0.000 0.991 39 F HN 0.107 nan 8.300 nan 0.000 0.474 40 R N 0.754 120.990 120.500 -0.441 0.000 2.105 40 R HA -0.225 4.114 4.340 -0.001 0.000 0.239 40 R C 2.375 178.504 176.300 -0.286 0.000 1.135 40 R CA 1.979 57.843 56.100 -0.394 0.000 0.967 40 R CB -0.442 29.754 30.300 -0.174 0.000 0.861 40 R HN 0.344 nan 8.270 nan 0.000 0.442 41 K N -0.416 119.854 120.400 -0.217 0.000 2.137 41 K HA -0.056 4.263 4.320 -0.001 0.000 0.202 41 K C 1.394 177.891 176.600 -0.173 0.000 1.052 41 K CA 1.653 57.849 56.287 -0.152 0.000 0.961 41 K CB 0.234 32.678 32.500 -0.093 0.000 0.741 41 K HN 0.381 nan 8.250 nan 0.000 0.452 42 T N -4.412 110.011 114.554 -0.218 0.000 3.003 42 T HA 0.226 4.575 4.350 -0.001 0.000 0.261 42 T C 1.126 175.662 174.700 -0.274 0.000 1.003 42 T CA 0.541 62.530 62.100 -0.186 0.000 0.917 42 T CB 0.807 69.611 68.868 -0.106 0.000 1.084 42 T HN 0.308 nan 8.240 nan 0.000 0.522 43 G N 2.049 110.519 108.800 -0.549 0.000 2.189 43 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.267 43 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.267 43 G C 0.081 174.747 174.900 -0.390 0.000 0.975 43 G CA 0.067 44.717 45.100 -0.749 0.000 0.644 43 G HN 0.684 nan 8.290 nan 0.000 0.537 44 R N -0.609 119.803 120.500 -0.147 0.000 2.387 44 R HA 0.551 4.890 4.340 -0.001 0.000 0.314 44 R C -0.865 175.606 176.300 0.285 0.000 0.958 44 R CA -0.955 55.213 56.100 0.112 0.000 0.846 44 R CB 1.764 32.091 30.300 0.046 0.000 1.147 44 R HN 0.141 nan 8.270 nan 0.000 0.447 45 L N 5.427 126.851 121.223 0.334 0.000 2.259 45 L HA 0.379 4.718 4.340 -0.001 0.000 0.288 45 L C -0.925 176.011 176.870 0.110 0.000 1.051 45 L CA -0.107 54.851 54.840 0.198 0.000 0.824 45 L CB 0.664 42.747 42.059 0.041 0.000 1.206 45 L HN 0.470 nan 8.230 nan 0.000 0.429 46 I N 3.622 124.248 120.570 0.093 0.000 2.418 46 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 46 I C 0.296 176.450 176.117 0.062 0.000 1.008 46 I CA -0.432 60.913 61.300 0.075 0.000 1.104 46 I CB 1.574 39.620 38.000 0.076 0.000 1.264 46 I HN 0.504 nan 8.210 nan 0.000 0.438 47 S N 6.925 122.657 115.700 0.055 0.000 2.533 47 S HA 0.431 4.900 4.470 -0.001 0.000 0.282 47 S C -0.160 174.462 174.600 0.037 0.000 1.304 47 S CA -0.241 57.985 58.200 0.043 0.000 1.063 47 S CB 0.081 63.308 63.200 0.044 0.000 0.881 47 S HN 0.394 nan 8.310 nan 0.000 0.493 48 L N 3.622 124.852 121.223 0.013 0.000 2.352 48 L HA 0.469 4.808 4.340 -0.001 0.000 0.269 48 L C 0.624 177.456 176.870 -0.064 0.000 1.034 48 L CA -0.778 54.063 54.840 0.003 0.000 0.806 48 L CB 1.519 43.586 42.059 0.012 0.000 1.244 48 L HN 0.562 nan 8.230 nan 0.000 0.447 49 S N 0.221 115.888 115.700 -0.056 0.000 2.405 49 S HA 0.100 4.569 4.470 -0.001 0.000 0.291 49 S C 0.705 175.131 174.600 -0.290 0.000 1.137 49 S CA -0.520 57.595 58.200 -0.141 0.000 1.061 49 S CB 0.373 63.506 63.200 -0.111 0.000 1.001 49 S HN 0.613 nan 8.310 nan 0.000 0.507 50 E N 3.257 123.202 120.200 -0.425 0.000 2.152 50 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 50 E C 1.883 178.239 176.600 -0.407 0.000 0.983 50 E CA 0.731 56.757 56.400 -0.623 0.000 0.818 50 E CB -0.112 28.802 29.700 -1.310 0.000 0.758 50 E HN 0.692 nan 8.360 nan 0.000 0.467 51 Q N 0.851 120.505 119.800 -0.243 0.000 2.124 51 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 51 Q C 1.761 177.415 176.000 -0.575 0.000 0.977 51 Q CA 1.897 57.553 55.803 -0.245 0.000 0.850 51 Q CB -0.342 28.329 28.738 -0.112 0.000 0.901 51 Q HN 0.418 nan 8.270 nan 0.000 0.429 52 N N -1.201 116.923 118.700 -0.961 0.000 2.104 52 N HA -0.173 4.567 4.740 -0.001 0.000 0.190 52 N C 1.586 176.843 175.510 -0.421 0.000 1.024 52 N CA 1.208 53.741 53.050 -0.861 0.000 0.853 52 N CB -0.075 38.100 38.487 -0.520 0.000 1.008 52 N HN 0.279 nan 8.380 nan 0.000 0.424 53 L N 0.180 121.182 121.223 -0.367 0.000 2.056 53 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 53 L C 2.373 179.176 176.870 -0.112 0.000 1.078 53 L CA 0.624 55.281 54.840 -0.305 0.000 0.749 53 L CB -0.418 41.513 42.059 -0.213 0.000 0.901 53 L HN 0.099 nan 8.230 nan 0.000 0.433 54 V N -0.057 119.777 119.914 -0.134 0.000 2.343 54 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 54 V C 1.985 178.110 176.094 0.051 0.000 1.051 54 V CA 1.949 64.281 62.300 0.052 0.000 1.036 54 V CB -0.466 31.349 31.823 -0.013 0.000 0.654 54 V HN 0.439 nan 8.190 nan 0.000 0.451 55 D N -1.095 119.289 120.400 -0.026 0.000 2.234 55 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 55 D C 1.760 178.057 176.300 -0.005 0.000 0.962 55 D CA 1.283 55.299 54.000 0.028 0.000 0.855 55 D CB -0.047 40.829 40.800 0.126 0.000 0.951 55 D HN 0.510 nan 8.370 nan 0.000 0.500 56 c N -0.027 118.492 118.600 -0.136 0.000 3.403 56 c HA 0.148 4.717 4.570 -0.001 0.000 0.317 56 c C 1.911 175.800 174.090 -0.335 0.000 1.346 56 c CA -0.187 56.031 56.329 -0.187 0.000 1.743 56 c CB -0.490 41.919 42.510 -0.167 0.000 2.308 56 c HN 0.237 nan 8.230 nan 0.000 0.675 57 S N 0.815 116.270 115.700 -0.409 0.000 2.679 57 S HA 0.196 4.665 4.470 -0.001 0.000 0.233 57 S C 1.513 176.031 174.600 -0.137 0.000 0.951 57 S CA 0.628 58.659 58.200 -0.282 0.000 0.973 57 S CB -0.315 62.728 63.200 -0.260 0.000 0.778 57 S HN 0.559 nan 8.310 nan 0.000 0.477 58 G N 3.010 111.752 108.800 -0.096 0.000 2.422 58 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.218 58 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.218 58 G C -0.711 174.124 174.900 -0.107 0.000 1.146 58 G CA 0.525 45.569 45.100 -0.094 0.000 0.769 58 G HN 0.526 nan 8.290 nan 0.000 0.547 59 P HA -0.068 nan 4.420 nan 0.000 0.218 59 P C 1.599 178.811 177.300 -0.147 0.000 1.148 59 P CA 1.001 64.058 63.100 -0.071 0.000 0.822 59 P CB 0.077 31.771 31.700 -0.010 0.000 0.784 60 Q N -1.864 117.833 119.800 -0.172 0.000 2.436 60 Q HA 0.186 4.525 4.340 -0.001 0.000 0.209 60 Q C 1.523 177.051 176.000 -0.787 0.000 0.965 60 Q CA 1.283 56.886 55.803 -0.332 0.000 0.910 60 Q CB -0.601 28.032 28.738 -0.175 0.000 0.980 60 Q HN 0.281 nan 8.270 nan 0.000 0.491 61 G N -1.155 107.307 108.800 -0.564 0.000 2.205 61 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.180 61 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.180 61 G C 0.019 174.761 174.900 -0.263 0.000 1.004 61 G CA -0.418 44.339 45.100 -0.572 0.000 0.670 61 G HN 0.195 nan 8.290 nan 0.000 0.496 62 N N 0.889 119.422 118.700 -0.278 0.000 2.399 62 N HA 0.417 5.156 4.740 -0.001 0.000 0.250 62 N C 0.368 175.723 175.510 -0.258 0.000 1.272 62 N CA 0.214 53.021 53.050 -0.405 0.000 0.928 62 N CB 0.608 38.623 38.487 -0.787 0.000 1.158 62 N HN 0.223 nan 8.380 nan 0.000 0.463 63 E N 0.319 120.374 120.200 -0.240 0.000 3.157 63 E HA 0.213 4.562 4.350 -0.001 0.000 0.203 63 E C 1.015 177.656 176.600 0.069 0.000 0.982 63 E CA -0.394 55.967 56.400 -0.065 0.000 1.217 63 E CB -0.003 29.663 29.700 -0.058 0.000 1.123 63 E HN 0.825 nan 8.360 nan 0.000 0.457 64 G N 1.237 110.152 108.800 0.192 0.000 2.629 64 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.313 64 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.313 64 G C 1.208 176.338 174.900 0.384 0.000 1.217 64 G CA 0.508 45.804 45.100 0.327 0.000 0.994 64 G HN 0.445 nan 8.290 nan 0.000 0.549 65 c N 1.607 120.338 118.600 0.219 0.000 2.539 65 c HA 0.182 4.751 4.570 -0.001 0.000 0.271 65 c C 2.133 176.328 174.090 0.174 0.000 1.412 65 c CA 0.831 57.274 56.329 0.190 0.000 1.729 65 c CB -1.354 41.221 42.510 0.109 0.000 1.739 65 c HN 0.553 nan 8.230 nan 0.000 0.570 66 N N 0.701 119.495 118.700 0.157 0.000 2.270 66 N HA 0.268 5.007 4.740 -0.001 0.000 0.198 66 N C 0.719 176.291 175.510 0.103 0.000 1.117 66 N CA 0.856 53.966 53.050 0.101 0.000 0.845 66 N CB 0.555 39.072 38.487 0.051 0.000 0.980 66 N HN 0.620 nan 8.380 nan 0.000 0.486 67 G N -1.378 107.546 108.800 0.206 0.000 2.392 67 G HA2 0.360 4.319 3.960 -0.001 0.000 0.677 67 G HA3 0.360 4.319 3.960 -0.001 0.000 0.677 67 G C -0.524 174.168 174.900 -0.348 0.000 1.334 67 G CA -0.534 44.635 45.100 0.115 0.000 0.961 67 G HN 0.473 nan 8.290 nan 0.000 0.616 68 G N -1.525 106.853 108.800 -0.704 0.000 2.321 68 G HA2 0.656 4.615 3.960 -0.001 0.000 0.296 68 G HA3 0.656 4.615 3.960 -0.001 0.000 0.296 68 G C -1.732 172.690 174.900 -0.797 0.000 1.287 68 G CA -0.318 44.010 45.100 -1.286 0.000 0.846 68 G HN 1.321 nan 8.290 nan 0.000 0.508 69 L N 0.259 121.028 121.223 -0.757 0.000 2.401 69 L HA 0.381 4.720 4.340 -0.001 0.000 0.266 69 L C 1.092 177.738 176.870 -0.374 0.000 0.991 69 L CA -1.009 53.514 54.840 -0.530 0.000 0.818 69 L CB 2.238 43.755 42.059 -0.903 0.000 1.321 69 L HN 0.605 nan 8.230 nan 0.000 0.413 70 M N 0.329 119.732 119.600 -0.328 0.000 2.159 70 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 70 M C 1.312 177.039 176.300 -0.955 0.000 1.063 70 M CA 1.609 56.580 55.300 -0.548 0.000 1.110 70 M CB -0.415 31.883 32.600 -0.504 0.000 1.374 70 M HN 0.530 nan 8.290 nan 0.000 0.411 71 D N -0.998 118.945 120.400 -0.761 0.000 2.144 71 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 71 D C 1.963 177.984 176.300 -0.466 0.000 0.984 71 D CA 1.232 54.702 54.000 -0.883 0.000 0.834 71 D CB -0.263 39.909 40.800 -1.047 0.000 0.955 71 D HN 0.326 nan 8.370 nan 0.000 0.465 72 Y N 1.109 121.156 120.300 -0.421 0.000 2.224 72 Y HA -0.020 4.529 4.550 -0.001 0.000 0.289 72 Y C 2.454 178.257 175.900 -0.162 0.000 1.146 72 Y CA 0.261 58.207 58.100 -0.257 0.000 1.182 72 Y CB -1.060 37.213 38.460 -0.311 0.000 0.983 72 Y HN -0.080 nan 8.280 nan 0.000 0.524 73 A N -0.279 122.502 122.820 -0.064 0.000 1.898 73 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 73 A C 1.967 179.628 177.584 0.128 0.000 1.181 73 A CA 1.367 53.430 52.037 0.043 0.000 0.620 73 A CB -1.146 17.865 19.000 0.019 0.000 0.819 73 A HN 0.291 nan 8.150 nan 0.000 0.442 74 F N -0.126 119.873 119.950 0.082 0.000 2.171 74 F HA -0.117 4.409 4.527 -0.002 0.000 0.300 74 F C 2.486 178.377 175.800 0.152 0.000 1.090 74 F CA 1.368 59.428 58.000 0.101 0.000 1.293 74 F CB -1.074 37.967 39.000 0.069 0.000 1.013 74 F HN 0.295 nan 8.300 nan 0.000 0.486 75 Q N -0.318 119.679 119.800 0.329 0.000 2.084 75 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 75 Q C 2.177 178.276 176.000 0.165 0.000 0.978 75 Q CA 1.651 57.614 55.803 0.267 0.000 0.844 75 Q CB -0.899 27.983 28.738 0.241 0.000 0.898 75 Q HN 0.512 nan 8.270 nan 0.000 0.426 76 Y N -0.417 119.921 120.300 0.064 0.000 2.128 76 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 76 Y C 1.906 177.808 175.900 0.004 0.000 1.154 76 Y CA 1.863 59.970 58.100 0.013 0.000 1.149 76 Y CB -0.511 37.953 38.460 0.006 0.000 0.976 76 Y HN -0.015 nan 8.280 nan 0.000 0.505 77 V N 1.228 121.125 119.914 -0.029 0.000 2.332 77 V HA -0.379 3.740 4.120 -0.001 0.000 0.248 77 V C 2.501 178.496 176.094 -0.164 0.000 1.055 77 V CA 2.425 64.648 62.300 -0.129 0.000 1.038 77 V CB -0.890 31.006 31.823 0.122 0.000 0.651 77 V HN 0.587 nan 8.190 nan 0.000 0.450 78 Q N -0.371 119.400 119.800 -0.047 0.000 2.016 78 Q HA -0.244 4.096 4.340 -0.001 0.000 0.200 78 Q C 1.964 177.905 176.000 -0.097 0.000 0.978 78 Q CA 2.038 57.820 55.803 -0.034 0.000 0.833 78 Q CB -0.139 28.626 28.738 0.044 0.000 0.895 78 Q HN 0.596 nan 8.270 nan 0.000 0.427 79 D N 0.039 120.365 120.400 -0.123 0.000 2.178 79 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 79 D C 1.424 177.591 176.300 -0.221 0.000 0.974 79 D CA 1.028 54.948 54.000 -0.134 0.000 0.841 79 D CB -0.254 40.487 40.800 -0.098 0.000 0.953 79 D HN 0.281 nan 8.370 nan 0.000 0.478 80 N N -0.462 117.985 118.700 -0.423 0.000 2.416 80 N HA -0.014 4.725 4.740 -0.001 0.000 0.177 80 N C 1.057 176.368 175.510 -0.332 0.000 1.036 80 N CA 1.205 53.935 53.050 -0.534 0.000 0.901 80 N CB 0.303 38.081 38.487 -1.182 0.000 0.976 80 N HN 0.121 nan 8.380 nan 0.000 0.444 81 G N -1.688 106.973 108.800 -0.230 0.000 2.143 81 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.248 81 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.248 81 G C 0.321 175.189 174.900 -0.053 0.000 0.991 81 G CA 0.420 45.459 45.100 -0.101 0.000 0.689 81 G HN 0.871 nan 8.290 nan 0.000 0.522 82 G N -1.861 106.864 108.800 -0.126 0.000 2.336 82 G HA2 0.595 4.554 3.960 -0.001 0.000 0.300 82 G HA3 0.595 4.554 3.960 -0.001 0.000 0.300 82 G C -1.882 173.013 174.900 -0.008 0.000 1.375 82 G CA 0.014 45.126 45.100 0.020 0.000 0.885 82 G HN 1.567 nan 8.290 nan 0.000 0.599 83 L N 0.404 121.758 121.223 0.219 0.000 2.526 83 L HA 0.626 4.965 4.340 -0.001 0.000 0.263 83 L C -1.109 175.977 176.870 0.360 0.000 0.943 83 L CA -0.706 54.311 54.840 0.294 0.000 0.859 83 L CB 2.099 44.273 42.059 0.191 0.000 1.313 83 L HN 0.594 nan 8.230 nan 0.000 0.406 84 D N 1.674 122.338 120.400 0.441 0.000 2.357 84 D HA 0.314 4.953 4.640 -0.001 0.000 0.242 84 D C 0.050 176.481 176.300 0.217 0.000 1.153 84 D CA 0.182 54.387 54.000 0.342 0.000 0.918 84 D CB 1.318 42.375 40.800 0.430 0.000 1.181 84 D HN 0.647 nan 8.370 nan 0.000 0.435 85 S N 0.183 115.996 115.700 0.188 0.000 2.593 85 S HA 0.026 4.495 4.470 -0.001 0.000 0.269 85 S C 1.122 175.785 174.600 0.104 0.000 1.334 85 S CA -0.486 57.789 58.200 0.125 0.000 1.015 85 S CB 1.557 64.826 63.200 0.114 0.000 0.912 85 S HN 0.436 nan 8.310 nan 0.000 0.541 86 E N 0.741 120.981 120.200 0.067 0.000 2.077 86 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 86 E C 1.901 178.544 176.600 0.072 0.000 0.989 86 E CA 1.845 58.280 56.400 0.058 0.000 0.800 86 E CB -0.319 29.405 29.700 0.040 0.000 0.746 86 E HN 0.862 nan 8.360 nan 0.000 0.452 87 E N -0.309 119.922 120.200 0.052 0.000 2.058 87 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 87 E C 1.869 178.457 176.600 -0.020 0.000 0.997 87 E CA 1.737 58.150 56.400 0.023 0.000 0.801 87 E CB -0.204 29.505 29.700 0.016 0.000 0.746 87 E HN 0.365 nan 8.360 nan 0.000 0.450 88 S N -1.127 114.547 115.700 -0.043 0.000 2.461 88 S HA -0.122 4.348 4.470 -0.001 0.000 0.228 88 S C 0.647 175.220 174.600 -0.044 0.000 1.005 88 S CA 0.179 58.267 58.200 -0.186 0.000 0.942 88 S CB 0.110 63.116 63.200 -0.324 0.000 0.776 88 S HN 0.370 nan 8.310 nan 0.000 0.514 89 Y N 2.445 122.716 120.300 -0.048 0.000 2.535 89 Y HA 0.519 5.068 4.550 -0.002 0.000 0.351 89 Y C -3.067 172.845 175.900 0.020 0.000 1.050 89 Y CA -3.453 54.644 58.100 -0.005 0.000 1.168 89 Y CB 0.444 38.931 38.460 0.045 0.000 1.116 89 Y HN 0.084 nan 8.280 nan 0.000 0.654 90 P HA -0.135 nan 4.420 nan 0.000 0.266 90 P C -0.892 176.535 177.300 0.210 0.000 1.186 90 P CA 0.602 63.809 63.100 0.177 0.000 0.767 90 P CB 0.378 32.141 31.700 0.104 0.000 0.820 91 Y N 2.359 122.699 120.300 0.067 0.000 2.359 91 Y HA 0.084 4.633 4.550 -0.002 0.000 0.334 91 Y C 1.157 177.100 175.900 0.072 0.000 1.058 91 Y CA 0.297 58.433 58.100 0.059 0.000 1.244 91 Y CB 0.493 39.014 38.460 0.102 0.000 1.187 91 Y HN 0.469 nan 8.280 nan 0.000 0.510 92 E N 4.280 124.174 120.200 -0.510 0.000 2.511 92 E HA 0.301 4.650 4.350 -0.001 0.000 0.209 92 E C 0.799 177.072 176.600 -0.545 0.000 0.986 92 E CA 0.380 56.553 56.400 -0.380 0.000 0.974 92 E CB 0.387 29.985 29.700 -0.171 0.000 1.030 92 E HN 0.806 nan 8.360 nan 0.000 0.490 93 A N 1.334 123.460 122.820 -1.157 0.000 2.783 93 A HA -0.204 4.115 4.320 -0.001 0.000 0.292 93 A C 0.378 177.827 177.584 -0.225 0.000 1.495 93 A CA 1.552 53.211 52.037 -0.630 0.000 0.787 93 A CB -2.085 16.770 19.000 -0.241 0.000 1.017 93 A HN 0.257 nan 8.150 nan 0.000 0.516 94 T N -1.729 112.707 114.554 -0.196 0.000 2.957 94 T HA 0.464 4.813 4.350 -0.001 0.000 0.336 94 T C -0.923 173.752 174.700 -0.041 0.000 1.462 94 T CA 0.244 62.299 62.100 -0.075 0.000 1.073 94 T CB 1.317 70.147 68.868 -0.064 0.000 1.319 94 T HN 0.872 nan 8.240 nan 0.000 0.485 95 E N 2.396 122.599 120.200 0.004 0.000 2.313 95 E HA 0.457 4.807 4.350 -0.001 0.000 0.276 95 E C -0.333 176.282 176.600 0.024 0.000 1.031 95 E CA -0.291 56.125 56.400 0.027 0.000 0.857 95 E CB 0.558 30.287 29.700 0.048 0.000 1.040 95 E HN 0.468 nan 8.360 nan 0.000 0.408 96 E N 1.609 121.835 120.200 0.042 0.000 2.450 96 E HA 0.215 4.564 4.350 -0.001 0.000 0.272 96 E C -0.824 175.815 176.600 0.065 0.000 0.967 96 E CA -0.743 55.685 56.400 0.046 0.000 0.818 96 E CB 1.366 31.095 29.700 0.049 0.000 1.401 96 E HN 0.634 nan 8.360 nan 0.000 0.450 97 S N -0.626 115.109 115.700 0.058 0.000 2.579 97 S HA 0.074 4.543 4.470 -0.001 0.000 0.275 97 S C 0.622 175.287 174.600 0.107 0.000 1.345 97 S CA -0.780 57.460 58.200 0.067 0.000 1.031 97 S CB 0.532 63.760 63.200 0.048 0.000 0.892 97 S HN 0.599 nan 8.310 nan 0.000 0.529 98 c N 2.642 121.316 118.600 0.123 0.000 2.648 98 c HA 0.310 4.879 4.570 -0.001 0.000 0.415 98 c C 0.965 175.168 174.090 0.188 0.000 1.366 98 c CA -0.160 56.287 56.329 0.197 0.000 1.756 98 c CB -1.259 41.363 42.510 0.186 0.000 2.549 98 c HN 1.002 nan 8.230 nan 0.000 0.597 99 K N 4.286 124.823 120.400 0.229 0.000 2.564 99 K HA 0.076 4.395 4.320 -0.001 0.000 0.205 99 K C -0.378 176.260 176.600 0.064 0.000 1.053 99 K CA -0.320 55.972 56.287 0.008 0.000 1.072 99 K CB 0.242 32.566 32.500 -0.293 0.000 0.822 99 K HN 0.782 nan 8.250 nan 0.000 0.497 100 Y N 2.448 122.910 120.300 0.270 0.000 2.810 100 Y HA -0.059 4.490 4.550 -0.002 0.000 0.332 100 Y C -0.196 175.811 175.900 0.179 0.000 1.243 100 Y CA 0.139 58.437 58.100 0.330 0.000 1.537 100 Y CB 0.262 38.927 38.460 0.342 0.000 1.265 100 Y HN 0.057 nan 8.280 nan 0.000 0.572 101 N N 8.035 126.377 118.700 -0.597 0.000 2.491 101 N HA 0.332 5.071 4.740 -0.001 0.000 0.274 101 N C -2.418 172.650 175.510 -0.736 0.000 1.023 101 N CA -2.523 50.238 53.050 -0.482 0.000 0.902 101 N CB 2.030 40.469 38.487 -0.079 0.000 1.267 101 N HN 0.294 nan 8.380 nan 0.000 0.503 102 P HA -0.195 nan 4.420 nan 0.000 0.217 102 P C 1.122 178.286 177.300 -0.227 0.000 1.148 102 P CA 1.312 64.228 63.100 -0.307 0.000 0.834 102 P CB 0.411 32.063 31.700 -0.080 0.000 0.783 103 K N -1.050 119.152 120.400 -0.329 0.000 2.152 103 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 103 K C 0.824 177.079 176.600 -0.576 0.000 1.048 103 K CA 1.374 57.369 56.287 -0.487 0.000 0.933 103 K CB -0.284 31.786 32.500 -0.717 0.000 0.721 103 K HN 0.164 nan 8.250 nan 0.000 0.447 104 Y N 0.336 120.590 120.300 -0.077 0.000 2.524 104 Y HA 0.223 4.772 4.550 -0.001 0.000 0.266 104 Y C 0.517 176.437 175.900 0.034 0.000 1.180 104 Y CA -0.420 57.669 58.100 -0.019 0.000 1.244 104 Y CB 0.418 38.870 38.460 -0.013 0.000 1.125 104 Y HN -0.093 nan 8.280 nan 0.000 0.524 105 S N 0.866 116.638 115.700 0.120 0.000 2.549 105 S HA 0.254 4.724 4.470 -0.001 0.000 0.283 105 S C 0.947 175.632 174.600 0.143 0.000 1.320 105 S CA 0.027 58.345 58.200 0.197 0.000 1.058 105 S CB 0.661 64.004 63.200 0.238 0.000 0.882 105 S HN 0.314 nan 8.310 nan 0.000 0.498 106 V N 1.802 121.804 119.914 0.146 0.000 3.382 106 V HA 0.763 4.882 4.120 -0.001 0.000 0.296 106 V C 0.156 176.303 176.094 0.087 0.000 1.529 106 V CA 0.262 62.625 62.300 0.104 0.000 1.048 106 V CB -0.530 31.356 31.823 0.105 0.000 0.878 106 V HN 0.911 nan 8.190 nan 0.000 0.442 107 A N 0.394 123.274 122.820 0.100 0.000 2.556 107 A HA 0.862 5.181 4.320 -0.001 0.000 0.294 107 A C -1.038 176.588 177.584 0.070 0.000 1.091 107 A CA -0.575 51.508 52.037 0.078 0.000 0.704 107 A CB 2.046 21.097 19.000 0.085 0.000 1.300 107 A HN 0.441 nan 8.150 nan 0.000 0.406 108 N N -0.904 117.824 118.700 0.046 0.000 2.710 108 N HA 0.559 5.299 4.740 -0.001 0.000 0.257 108 N C -2.357 173.166 175.510 0.021 0.000 1.327 108 N CA -0.414 52.653 53.050 0.029 0.000 0.861 108 N CB 2.194 40.692 38.487 0.018 0.000 1.532 108 N HN 0.892 nan 8.380 nan 0.000 0.499 109 D N -1.311 119.100 120.400 0.017 0.000 2.602 109 D HA 0.212 4.851 4.640 -0.001 0.000 0.236 109 D C -1.099 175.206 176.300 0.008 0.000 1.209 109 D CA -0.432 53.574 54.000 0.011 0.000 0.831 109 D CB 1.690 42.497 40.800 0.011 0.000 1.478 109 D HN 0.189 nan 8.370 nan 0.000 0.438 110 T N 0.036 114.587 114.554 -0.005 0.000 3.313 110 T HA 0.604 4.953 4.350 -0.001 0.000 0.263 110 T C 0.430 175.116 174.700 -0.024 0.000 0.983 110 T CA 0.618 62.710 62.100 -0.014 0.000 0.963 110 T CB -1.338 67.515 68.868 -0.025 0.000 1.141 110 T HN 1.121 nan 8.240 nan 0.000 0.526 111 G N 1.642 110.457 108.800 0.025 0.000 2.428 111 G HA2 0.189 4.148 3.960 -0.001 0.000 0.202 111 G HA3 0.189 4.148 3.960 -0.001 0.000 0.202 111 G C -0.990 173.958 174.900 0.080 0.000 1.247 111 G CA -0.294 44.824 45.100 0.030 0.000 1.020 111 G HN 0.966 nan 8.290 nan 0.000 0.529 112 F N -2.736 117.160 119.950 -0.090 0.000 2.745 112 F HA 0.845 5.371 4.527 -0.001 0.000 0.316 112 F C -0.658 174.983 175.800 -0.265 0.000 1.155 112 F CA -1.495 56.382 58.000 -0.205 0.000 0.937 112 F CB 1.483 40.489 39.000 0.010 0.000 1.361 112 F HN 0.699 nan 8.300 nan 0.000 0.472 113 V N 1.375 121.124 119.914 -0.275 0.000 2.483 113 V HA 0.369 4.488 4.120 -0.001 0.000 0.297 113 V C -1.364 174.657 176.094 -0.122 0.000 1.027 113 V CA -0.590 61.481 62.300 -0.381 0.000 0.855 113 V CB 1.519 32.842 31.823 -0.833 0.000 0.995 113 V HN 0.675 nan 8.190 nan 0.000 0.424 114 D N 4.440 124.866 120.400 0.044 0.000 2.274 114 D HA 0.487 5.126 4.640 -0.001 0.000 0.239 114 D C 0.054 176.393 176.300 0.066 0.000 1.104 114 D CA -0.028 54.036 54.000 0.108 0.000 0.840 114 D CB 1.683 42.573 40.800 0.150 0.000 1.100 114 D HN 0.355 nan 8.370 nan 0.000 0.477 115 I N 3.424 124.049 120.570 0.092 0.000 2.634 115 I HA 0.116 4.285 4.170 -0.001 0.000 0.284 115 I C -1.764 174.393 176.117 0.067 0.000 1.124 115 I CA -1.509 59.853 61.300 0.104 0.000 1.417 115 I CB 0.274 38.355 38.000 0.136 0.000 1.396 115 I HN 0.096 nan 8.210 nan 0.000 0.571 116 P HA 0.002 nan 4.420 nan 0.000 0.268 116 P C -0.838 176.486 177.300 0.039 0.000 1.208 116 P CA -0.163 62.965 63.100 0.046 0.000 0.777 116 P CB 0.313 32.042 31.700 0.048 0.000 0.875 117 K N 2.456 122.873 120.400 0.029 0.000 2.715 117 K HA 0.098 4.417 4.320 -0.001 0.000 0.248 117 K C -0.183 176.435 176.600 0.030 0.000 1.276 117 K CA 0.172 56.471 56.287 0.021 0.000 1.209 117 K CB -0.269 32.239 32.500 0.012 0.000 1.509 117 K HN 0.416 nan 8.250 nan 0.000 0.261 118 Q N -0.226 119.599 119.800 0.042 0.000 2.315 118 Q HA 0.130 4.469 4.340 -0.001 0.000 0.273 118 Q C 0.064 176.116 176.000 0.087 0.000 1.053 118 Q CA -0.438 55.401 55.803 0.060 0.000 0.817 118 Q CB 1.860 30.632 28.738 0.056 0.000 1.326 118 Q HN 0.161 nan 8.270 nan 0.000 0.423 119 E N 1.178 121.457 120.200 0.131 0.000 2.219 119 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 119 E C 1.341 178.082 176.600 0.234 0.000 0.998 119 E CA 0.819 57.371 56.400 0.252 0.000 0.818 119 E CB 0.321 30.236 29.700 0.358 0.000 0.741 119 E HN 0.336 nan 8.360 nan 0.000 0.477 120 K N 1.118 121.595 120.400 0.128 0.000 2.026 120 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 120 K C 1.940 178.601 176.600 0.103 0.000 1.048 120 K CA 1.526 57.864 56.287 0.084 0.000 0.929 120 K CB -0.259 32.271 32.500 0.050 0.000 0.713 120 K HN 0.098 nan 8.250 nan 0.000 0.439 121 A N 1.327 124.206 122.820 0.099 0.000 1.930 121 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 121 A C 2.187 179.848 177.584 0.128 0.000 1.175 121 A CA 1.279 53.377 52.037 0.101 0.000 0.627 121 A CB -0.524 18.526 19.000 0.083 0.000 0.815 121 A HN 0.355 nan 8.150 nan 0.000 0.443 122 L N -0.654 120.645 121.223 0.127 0.000 2.083 122 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 122 L C 2.427 179.457 176.870 0.267 0.000 1.083 122 L CA 2.473 57.377 54.840 0.107 0.000 0.752 122 L CB -0.476 41.527 42.059 -0.094 0.000 0.899 122 L HN 0.533 nan 8.230 nan 0.000 0.433 123 M N -0.889 118.934 119.600 0.373 0.000 2.117 123 M HA -0.256 4.223 4.480 -0.001 0.000 0.262 123 M C 2.169 178.653 176.300 0.307 0.000 1.065 123 M CA 1.865 57.367 55.300 0.338 0.000 1.114 123 M CB -0.145 32.440 32.600 -0.025 0.000 1.361 123 M HN 0.188 nan 8.290 nan 0.000 0.408 124 K N 0.191 120.712 120.400 0.201 0.000 2.057 124 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 124 K C 2.046 178.755 176.600 0.181 0.000 1.049 124 K CA 1.432 57.824 56.287 0.174 0.000 0.931 124 K CB -0.347 32.225 32.500 0.120 0.000 0.714 124 K HN 0.465 nan 8.250 nan 0.000 0.440 125 A N 1.159 124.080 122.820 0.168 0.000 1.877 125 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 125 A C 2.400 180.065 177.584 0.134 0.000 1.186 125 A CA 1.467 53.569 52.037 0.107 0.000 0.620 125 A CB -0.712 18.358 19.000 0.118 0.000 0.822 125 A HN 0.071 nan 8.150 nan 0.000 0.443 126 V N -0.137 119.943 119.914 0.277 0.000 2.407 126 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 126 V C 3.012 179.413 176.094 0.512 0.000 1.055 126 V CA 1.916 64.460 62.300 0.408 0.000 1.049 126 V CB -1.189 30.984 31.823 0.583 0.000 0.662 126 V HN 0.617 nan 8.190 nan 0.000 0.455 127 A N 0.453 123.518 122.820 0.409 0.000 1.969 127 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 127 A C 2.356 180.142 177.584 0.337 0.000 1.169 127 A CA 2.332 54.548 52.037 0.299 0.000 0.635 127 A CB -0.564 18.587 19.000 0.251 0.000 0.810 127 A HN 0.640 nan 8.150 nan 0.000 0.445 128 T N -5.066 109.642 114.554 0.256 0.000 2.971 128 T HA 0.258 4.607 4.350 -0.001 0.000 0.252 128 T C 1.339 176.078 174.700 0.064 0.000 1.022 128 T CA 0.855 63.064 62.100 0.183 0.000 0.980 128 T CB 0.349 69.282 68.868 0.108 0.000 1.044 128 T HN 0.020 nan 8.240 nan 0.000 0.501 129 V N 0.738 120.612 119.914 -0.068 0.000 2.690 129 V HA 0.637 4.756 4.120 -0.001 0.000 0.240 129 V C 1.588 177.373 176.094 -0.515 0.000 1.078 129 V CA 0.966 63.071 62.300 -0.325 0.000 1.102 129 V CB -0.121 31.313 31.823 -0.648 0.000 0.800 129 V HN 0.925 nan 8.190 nan 0.000 0.479 130 G N -0.265 108.115 108.800 -0.701 0.000 2.302 130 G HA2 0.066 4.025 3.960 -0.001 0.000 0.276 130 G HA3 0.066 4.025 3.960 -0.001 0.000 0.276 130 G C -3.295 171.214 174.900 -0.652 0.000 1.316 130 G CA -0.764 43.505 45.100 -1.386 0.000 0.988 130 G HN 0.102 nan 8.290 nan 0.000 0.479 131 P HA 0.499 nan 4.420 nan 0.000 0.268 131 P C -0.484 176.822 177.300 0.011 0.000 1.204 131 P CA 0.155 63.246 63.100 -0.015 0.000 0.768 131 P CB 0.534 32.274 31.700 0.067 0.000 0.842 132 I N 1.593 122.207 120.570 0.073 0.000 2.441 132 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 132 I C 0.345 176.519 176.117 0.095 0.000 0.994 132 I CA -0.070 61.289 61.300 0.097 0.000 1.144 132 I CB 1.562 39.614 38.000 0.088 0.000 1.314 132 I HN 0.139 nan 8.210 nan 0.000 0.445 133 S N 4.589 120.376 115.700 0.145 0.000 2.548 133 S HA 0.656 5.125 4.470 -0.001 0.000 0.277 133 S C -0.196 174.416 174.600 0.019 0.000 1.315 133 S CA -0.574 57.682 58.200 0.093 0.000 1.050 133 S CB 0.855 64.158 63.200 0.171 0.000 0.918 133 S HN 0.545 nan 8.310 nan 0.000 0.497 134 V N -0.403 119.474 119.914 -0.060 0.000 3.159 134 V HA 1.025 5.144 4.120 -0.001 0.000 0.308 134 V C -0.728 175.276 176.094 -0.151 0.000 1.190 134 V CA -1.258 60.977 62.300 -0.109 0.000 1.037 134 V CB 1.540 33.267 31.823 -0.161 0.000 1.060 134 V HN 0.926 nan 8.190 nan 0.000 0.437 135 A N 2.576 125.305 122.820 -0.152 0.000 2.365 135 A HA 0.977 5.296 4.320 -0.001 0.000 0.318 135 A C -0.796 176.688 177.584 -0.168 0.000 1.091 135 A CA -0.762 51.175 52.037 -0.168 0.000 0.763 135 A CB 1.185 20.103 19.000 -0.137 0.000 1.248 135 A HN 1.003 nan 8.150 nan 0.000 0.442 136 I N 0.262 120.716 120.570 -0.193 0.000 3.042 136 I HA 0.279 4.448 4.170 -0.001 0.000 0.310 136 I C -1.018 174.979 176.117 -0.199 0.000 1.117 136 I CA -0.855 60.327 61.300 -0.197 0.000 1.003 136 I CB 2.308 40.166 38.000 -0.237 0.000 1.228 136 I HN 0.654 nan 8.210 nan 0.000 0.443 137 D N 3.056 123.348 120.400 -0.180 0.000 2.402 137 D HA 0.322 4.961 4.640 -0.001 0.000 0.235 137 D C 0.249 176.421 176.300 -0.213 0.000 1.226 137 D CA -0.005 53.914 54.000 -0.135 0.000 0.918 137 D CB 1.158 41.925 40.800 -0.056 0.000 1.043 137 D HN 0.601 nan 8.370 nan 0.000 0.506 138 A N 2.977 125.606 122.820 -0.319 0.000 2.507 138 A HA 0.373 4.692 4.320 -0.001 0.000 0.270 138 A C 1.574 179.058 177.584 -0.167 0.000 1.318 138 A CA -0.039 51.667 52.037 -0.552 0.000 0.924 138 A CB 0.048 18.537 19.000 -0.852 0.000 1.061 138 A HN 0.522 nan 8.150 nan 0.000 0.516 139 G N -0.249 108.463 108.800 -0.147 0.000 3.262 139 G HA2 0.309 4.268 3.960 -0.001 0.000 0.222 139 G HA3 0.309 4.268 3.960 -0.001 0.000 0.222 139 G C 0.018 174.553 174.900 -0.608 0.000 1.269 139 G CA 0.109 45.019 45.100 -0.318 0.000 1.032 139 G HN 0.648 nan 8.290 nan 0.000 0.502 140 H N -1.850 117.253 119.070 0.054 0.000 2.768 140 H HA 0.278 4.833 4.556 -0.002 0.000 0.371 140 H C 0.844 176.196 175.328 0.040 0.000 1.151 140 H CA -0.750 55.340 56.048 0.069 0.000 1.165 140 H CB 1.488 31.323 29.762 0.122 0.000 1.722 140 H HN 0.244 nan 8.280 nan 0.000 0.543 141 E N 0.385 120.596 120.200 0.019 0.000 2.204 141 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 141 E C 1.411 177.814 176.600 -0.329 0.000 0.990 141 E CA 1.446 57.645 56.400 -0.335 0.000 0.821 141 E CB -0.005 29.457 29.700 -0.398 0.000 0.750 141 E HN 0.538 nan 8.360 nan 0.000 0.477 142 S N 0.607 116.374 115.700 0.111 0.000 2.399 142 S HA -0.208 4.261 4.470 -0.001 0.000 0.231 142 S C 1.801 176.674 174.600 0.455 0.000 1.022 142 S CA 0.858 59.245 58.200 0.313 0.000 0.983 142 S CB -0.566 62.871 63.200 0.396 0.000 0.803 142 S HN 0.406 nan 8.310 nan 0.000 0.480 143 F N 1.506 121.618 119.950 0.271 0.000 2.234 143 F HA 0.242 4.768 4.527 -0.001 0.000 0.296 143 F C 1.875 177.939 175.800 0.440 0.000 1.089 143 F CA 0.459 58.541 58.000 0.138 0.000 1.343 143 F CB -0.346 38.657 39.000 0.005 0.000 1.040 143 F HN 0.202 nan 8.300 nan 0.000 0.498 144 L N -0.524 120.893 121.223 0.323 0.000 2.083 144 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 144 L C 1.385 178.554 176.870 0.499 0.000 1.083 144 L CA 1.789 56.837 54.840 0.347 0.000 0.752 144 L CB -0.906 41.091 42.059 -0.105 0.000 0.899 144 L HN 0.064 nan 8.230 nan 0.000 0.433 145 F N -2.315 117.817 119.950 0.304 0.000 2.693 145 F HA 0.178 4.704 4.527 -0.001 0.000 0.303 145 F C 0.535 176.352 175.800 0.029 0.000 1.097 145 F CA -1.590 56.499 58.000 0.149 0.000 1.330 145 F CB -1.899 37.174 39.000 0.122 0.000 1.067 145 F HN -0.066 nan 8.300 nan 0.000 0.565 146 Y N 2.361 122.659 120.300 -0.003 0.000 2.712 146 Y HA 0.054 4.603 4.550 -0.001 0.000 0.333 146 Y C 0.947 176.563 175.900 -0.473 0.000 1.225 146 Y CA 0.212 58.158 58.100 -0.257 0.000 1.499 146 Y CB 0.569 38.702 38.460 -0.545 0.000 1.288 146 Y HN 0.086 nan 8.280 nan 0.000 0.575 147 K N 2.775 122.511 120.400 -1.107 0.000 2.412 147 K HA 0.194 4.513 4.320 -0.001 0.000 0.201 147 K C -0.750 175.207 176.600 -1.073 0.000 1.275 147 K CA 0.559 56.306 56.287 -0.900 0.000 0.910 147 K CB 0.559 32.796 32.500 -0.439 0.000 1.346 147 K HN 0.682 nan 8.250 nan 0.000 0.490 148 E N -1.118 118.461 120.200 -1.035 0.000 2.429 148 E HA 0.612 4.961 4.350 -0.001 0.000 0.280 148 E C -0.191 176.279 176.600 -0.216 0.000 1.068 148 E CA -0.695 55.369 56.400 -0.561 0.000 0.837 148 E CB 0.923 30.450 29.700 -0.289 0.000 1.357 148 E HN 0.143 nan 8.360 nan 0.000 0.455 149 G N -0.285 108.511 108.800 -0.005 0.000 2.660 149 G HA2 0.020 3.980 3.960 -0.001 0.000 0.247 149 G HA3 0.020 3.980 3.960 -0.001 0.000 0.247 149 G C -1.096 173.931 174.900 0.212 0.000 1.328 149 G CA -0.518 44.629 45.100 0.078 0.000 0.884 149 G HN 0.608 nan 8.290 nan 0.000 0.531 150 I N 0.684 121.349 120.570 0.157 0.000 2.337 150 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 150 I C 0.418 176.720 176.117 0.308 0.000 1.046 150 I CA -0.553 60.864 61.300 0.196 0.000 1.324 150 I CB 0.785 38.874 38.000 0.149 0.000 1.409 150 I HN 0.523 nan 8.210 nan 0.000 0.494 151 Y N 7.887 128.311 120.300 0.206 0.000 2.496 151 Y HA 0.340 4.889 4.550 -0.001 0.000 0.334 151 Y C -0.988 175.125 175.900 0.355 0.000 1.080 151 Y CA -0.263 57.973 58.100 0.226 0.000 1.355 151 Y CB 0.286 38.752 38.460 0.009 0.000 1.193 151 Y HN 0.451 nan 8.280 nan 0.000 0.523 152 F N 6.702 126.404 119.950 -0.413 0.000 2.579 152 F HA 0.355 4.882 4.527 -0.002 0.000 0.325 152 F C -1.555 173.988 175.800 -0.428 0.000 1.162 152 F CA -0.835 56.939 58.000 -0.378 0.000 0.946 152 F CB 1.119 39.938 39.000 -0.302 0.000 1.211 152 F HN 0.492 nan 8.300 nan 0.000 0.447 153 E N 8.378 128.106 120.200 -0.786 0.000 2.102 153 E HA 0.503 4.852 4.350 -0.001 0.000 0.263 153 E C -2.456 173.764 176.600 -0.635 0.000 0.894 153 E CA -2.686 53.333 56.400 -0.635 0.000 0.746 153 E CB 1.718 31.130 29.700 -0.480 0.000 1.129 153 E HN 0.312 nan 8.360 nan 0.000 0.416 154 P HA -0.091 nan 4.420 nan 0.000 0.219 154 P C 0.221 177.391 177.300 -0.216 0.000 1.146 154 P CA 1.009 63.917 63.100 -0.319 0.000 0.808 154 P CB 0.336 31.988 31.700 -0.080 0.000 0.779 155 D N -2.278 117.955 120.400 -0.279 0.000 2.340 155 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 155 D C -0.099 176.025 176.300 -0.292 0.000 1.039 155 D CA -0.078 53.781 54.000 -0.235 0.000 0.866 155 D CB -0.451 40.223 40.800 -0.209 0.000 0.913 155 D HN 0.025 nan 8.370 nan 0.000 0.523 156 c N 0.836 119.217 118.600 -0.365 0.000 2.676 156 c HA 0.499 5.069 4.570 -0.001 0.000 0.416 156 c C 0.697 174.716 174.090 -0.120 0.000 1.299 156 c CA -0.405 55.762 56.329 -0.270 0.000 2.048 156 c CB -0.184 42.032 42.510 -0.490 0.000 2.713 156 c HN 0.465 nan 8.230 nan 0.000 0.624 157 S N 1.404 117.072 115.700 -0.053 0.000 2.607 157 S HA 0.552 5.021 4.470 -0.001 0.000 0.303 157 S C 0.203 174.774 174.600 -0.049 0.000 1.086 157 S CA -0.144 58.039 58.200 -0.029 0.000 0.995 157 S CB 1.719 64.921 63.200 0.002 0.000 1.084 157 S HN 0.915 nan 8.310 nan 0.000 0.507 158 S N -0.239 115.446 115.700 -0.026 0.000 2.554 158 S HA 0.318 4.787 4.470 -0.001 0.000 0.226 158 S C 0.417 175.001 174.600 -0.026 0.000 0.980 158 S CA -0.394 57.791 58.200 -0.026 0.000 0.939 158 S CB -0.398 62.803 63.200 0.002 0.000 0.832 158 S HN 0.792 nan 8.310 nan 0.000 0.486 159 E N 1.347 121.533 120.200 -0.024 0.000 2.399 159 E HA 0.053 4.402 4.350 -0.001 0.000 0.205 159 E C -0.324 176.257 176.600 -0.033 0.000 0.906 159 E CA 0.564 56.950 56.400 -0.024 0.000 0.998 159 E CB 0.221 29.913 29.700 -0.014 0.000 1.002 159 E HN 0.707 nan 8.360 nan 0.000 0.501 160 D N 0.269 120.649 120.400 -0.034 0.000 2.755 160 D HA 0.135 4.775 4.640 -0.001 0.000 0.257 160 D C -0.303 175.964 176.300 -0.055 0.000 1.291 160 D CA -0.402 53.574 54.000 -0.041 0.000 0.836 160 D CB -0.194 40.586 40.800 -0.034 0.000 1.059 160 D HN -0.126 nan 8.370 nan 0.000 0.486 161 M N 1.708 121.269 119.600 -0.065 0.000 2.255 161 M HA 0.074 4.553 4.480 -0.001 0.000 0.356 161 M C 0.501 176.757 176.300 -0.073 0.000 1.338 161 M CA 0.518 55.768 55.300 -0.083 0.000 0.962 161 M CB 0.552 33.095 32.600 -0.095 0.000 1.877 161 M HN 0.166 nan 8.290 nan 0.000 0.463 162 D N -0.396 119.964 120.400 -0.068 0.000 2.539 162 D HA 0.092 4.731 4.640 -0.001 0.000 0.232 162 D C -0.505 175.819 176.300 0.039 0.000 1.256 162 D CA -0.084 53.897 54.000 -0.031 0.000 0.810 162 D CB 0.034 40.808 40.800 -0.042 0.000 1.090 162 D HN 0.601 nan 8.370 nan 0.000 0.519 163 H N 0.091 119.070 119.070 -0.152 0.000 3.018 163 H HA 0.601 5.156 4.556 -0.001 0.000 0.334 163 H C -0.380 174.843 175.328 -0.176 0.000 0.983 163 H CA -0.597 55.354 56.048 -0.162 0.000 1.363 163 H CB 1.638 31.234 29.762 -0.277 0.000 1.668 163 H HN 0.033 nan 8.280 nan 0.000 0.513 164 G N 3.577 112.156 108.800 -0.368 0.000 2.370 164 G HA2 0.521 4.480 3.960 -0.001 0.000 0.272 164 G HA3 0.521 4.480 3.960 -0.001 0.000 0.272 164 G C -0.405 174.134 174.900 -0.601 0.000 1.208 164 G CA 0.255 45.138 45.100 -0.363 0.000 0.856 164 G HN 0.720 nan 8.290 nan 0.000 0.500 165 V N 0.356 120.018 119.914 -0.419 0.000 3.076 165 V HA 0.843 4.962 4.120 -0.001 0.000 0.311 165 V C -1.136 174.855 176.094 -0.173 0.000 1.346 165 V CA -1.334 60.750 62.300 -0.360 0.000 1.056 165 V CB 1.663 33.258 31.823 -0.380 0.000 1.093 165 V HN 0.722 nan 8.190 nan 0.000 0.468 166 L N 0.774 121.930 121.223 -0.111 0.000 2.372 166 L HA 0.754 5.093 4.340 -0.001 0.000 0.274 166 L C -0.748 176.152 176.870 0.050 0.000 0.988 166 L CA -0.333 54.498 54.840 -0.016 0.000 0.833 166 L CB 1.724 43.788 42.059 0.009 0.000 1.236 166 L HN 0.629 nan 8.230 nan 0.000 0.410 167 V N 6.152 126.110 119.914 0.074 0.000 2.427 167 V HA 0.133 4.252 4.120 -0.001 0.000 0.268 167 V C 1.030 177.273 176.094 0.250 0.000 1.046 167 V CA 0.202 62.603 62.300 0.168 0.000 0.970 167 V CB 1.131 33.018 31.823 0.107 0.000 1.001 167 V HN 0.704 nan 8.190 nan 0.000 0.476 168 V N 2.141 122.247 119.914 0.321 0.000 3.660 168 V HA 0.756 4.875 4.120 -0.001 0.000 0.276 168 V C 0.758 177.081 176.094 0.382 0.000 1.317 168 V CA 0.878 63.398 62.300 0.365 0.000 1.097 168 V CB -0.238 31.807 31.823 0.370 0.000 0.863 168 V HN 0.959 nan 8.190 nan 0.000 0.438 169 G N -0.164 108.849 108.800 0.355 0.000 2.341 169 G HA2 0.542 4.501 3.960 -0.001 0.000 0.299 169 G HA3 0.542 4.501 3.960 -0.001 0.000 0.299 169 G C -1.676 173.424 174.900 0.333 0.000 1.274 169 G CA -0.106 45.108 45.100 0.190 0.000 0.853 169 G HN 1.021 nan 8.290 nan 0.000 0.493 170 Y N -2.201 118.141 120.300 0.071 0.000 2.641 170 Y HA 0.863 5.412 4.550 -0.002 0.000 0.333 170 Y C 0.088 175.795 175.900 -0.320 0.000 1.174 170 Y CA -0.689 57.328 58.100 -0.139 0.000 1.057 170 Y CB 1.160 39.449 38.460 -0.285 0.000 1.322 170 Y HN 1.852 nan 8.280 nan 0.000 0.457 171 G N 0.666 109.213 108.800 -0.422 0.000 2.494 171 G HA2 0.606 4.565 3.960 -0.001 0.000 0.308 171 G HA3 0.606 4.565 3.960 -0.001 0.000 0.308 171 G C -2.117 172.524 174.900 -0.432 0.000 1.263 171 G CA -0.320 44.578 45.100 -0.337 0.000 0.840 171 G HN 1.269 nan 8.290 nan 0.000 0.479 172 F N -1.287 118.467 119.950 -0.326 0.000 2.685 172 F HA 0.889 5.415 4.527 -0.002 0.000 0.315 172 F C -0.773 175.102 175.800 0.124 0.000 1.126 172 F CA -1.586 56.357 58.000 -0.094 0.000 0.950 172 F CB 1.075 40.020 39.000 -0.091 0.000 1.360 172 F HN 0.577 nan 8.300 nan 0.000 0.469 173 E N 0.498 120.765 120.200 0.112 0.000 2.264 173 E HA 0.656 5.006 4.350 -0.001 0.000 0.260 173 E C -0.944 175.664 176.600 0.013 0.000 0.961 173 E CA -1.221 55.165 56.400 -0.024 0.000 0.834 173 E CB 2.067 31.809 29.700 0.070 0.000 1.230 173 E HN 0.652 nan 8.360 nan 0.000 0.412 181 K N 0.780 121.226 120.400 0.078 0.000 2.118 181 K HA 0.487 4.806 4.320 -0.001 0.000 0.267 181 K C -1.077 175.535 176.600 0.020 0.000 0.991 181 K CA -0.490 55.783 56.287 -0.024 0.000 0.916 181 K CB 0.970 33.370 32.500 -0.167 0.000 1.041 181 K HN 0.243 nan 8.250 nan 0.000 0.455 182 Y N -1.964 118.304 120.300 -0.055 0.000 2.609 182 Y HA 0.473 5.022 4.550 -0.001 0.000 0.336 182 Y C -1.821 174.063 175.900 -0.027 0.000 1.129 182 Y CA -1.705 56.391 58.100 -0.008 0.000 1.040 182 Y CB 0.541 39.074 38.460 0.122 0.000 1.310 182 Y HN 0.497 nan 8.280 nan 0.000 0.460 183 W N 2.923 124.445 121.300 0.370 0.000 2.417 183 W HA 0.605 5.265 4.660 -0.001 0.000 0.317 183 W C -0.638 176.153 176.519 0.453 0.000 1.121 183 W CA -0.826 56.718 57.345 0.332 0.000 1.208 183 W CB 1.532 31.145 29.460 0.255 0.000 1.253 183 W HN 0.514 nan 8.180 nan 0.000 0.533 184 L N 4.625 126.235 121.223 0.645 0.000 2.283 184 L HA 0.431 4.770 4.340 -0.001 0.000 0.287 184 L C -0.744 176.410 176.870 0.473 0.000 1.073 184 L CA -0.451 54.711 54.840 0.536 0.000 0.822 184 L CB 0.171 42.483 42.059 0.422 0.000 1.186 184 L HN 0.182 nan 8.230 nan 0.000 0.436 185 V N 5.556 125.729 119.914 0.431 0.000 2.495 185 V HA 0.310 4.429 4.120 -0.001 0.000 0.298 185 V C 0.031 176.215 176.094 0.150 0.000 1.031 185 V CA -0.826 61.641 62.300 0.278 0.000 0.871 185 V CB 1.914 33.858 31.823 0.201 0.000 0.988 185 V HN 0.607 nan 8.190 nan 0.000 0.432 186 K N 4.007 124.367 120.400 -0.066 0.000 2.234 186 K HA 0.342 4.662 4.320 -0.001 0.000 0.277 186 K C -0.328 176.076 176.600 -0.327 0.000 1.038 186 K CA -0.403 55.569 56.287 -0.524 0.000 0.888 186 K CB 0.765 33.020 32.500 -0.409 0.000 1.091 186 K HN 0.713 nan 8.250 nan 0.000 0.467 187 N N 0.814 119.309 118.700 -0.342 0.000 2.478 187 N HA 0.182 4.922 4.740 -0.001 0.000 0.275 187 N C -0.616 174.683 175.510 -0.351 0.000 1.221 187 N CA -0.478 52.334 53.050 -0.396 0.000 0.979 187 N CB 1.398 39.540 38.487 -0.575 0.000 1.202 187 N HN 0.527 nan 8.380 nan 0.000 0.564 188 S N -0.329 115.123 115.700 -0.413 0.000 2.592 188 S HA 0.278 4.747 4.470 -0.001 0.000 0.243 188 S C -0.543 173.973 174.600 -0.139 0.000 1.160 188 S CA -0.666 57.323 58.200 -0.352 0.000 1.145 188 S CB -0.542 62.345 63.200 -0.522 0.000 0.909 188 S HN 0.532 nan 8.310 nan 0.000 0.487 189 W N 2.185 123.306 121.300 -0.298 0.000 2.926 189 W HA 0.616 5.275 4.660 -0.002 0.000 0.419 189 W C 1.115 177.580 176.519 -0.090 0.000 0.993 189 W CA -0.574 56.620 57.345 -0.253 0.000 2.025 189 W CB -0.382 28.840 29.460 -0.398 0.000 1.152 189 W HN 0.737 nan 8.180 nan 0.000 0.659 190 G N 1.672 110.537 108.800 0.108 0.000 2.795 190 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.664 190 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.664 190 G C 0.732 175.740 174.900 0.181 0.000 1.381 190 G CA -0.060 45.106 45.100 0.111 0.000 0.853 190 G HN 0.348 nan 8.290 nan 0.000 0.545 191 E N -0.434 119.855 120.200 0.148 0.000 2.489 191 E HA 0.097 4.446 4.350 -0.001 0.000 0.193 191 E C 1.077 177.769 176.600 0.154 0.000 1.057 191 E CA 0.694 57.192 56.400 0.162 0.000 0.866 191 E CB 0.219 29.995 29.700 0.126 0.000 0.916 191 E HN 0.451 nan 8.360 nan 0.000 0.500 192 E N 0.412 120.708 120.200 0.160 0.000 2.502 192 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 192 E C -0.494 176.213 176.600 0.179 0.000 1.062 192 E CA 0.242 56.719 56.400 0.128 0.000 0.867 192 E CB -0.138 29.624 29.700 0.102 0.000 0.888 192 E HN 0.356 nan 8.360 nan 0.000 0.510 193 W N 1.145 122.496 121.300 0.086 0.000 2.496 193 W HA 0.437 5.096 4.660 -0.001 0.000 0.327 193 W C 1.075 177.650 176.519 0.093 0.000 1.086 193 W CA 0.562 57.977 57.345 0.116 0.000 1.222 193 W CB 0.796 30.390 29.460 0.224 0.000 1.304 193 W HN 0.246 nan 8.180 nan 0.000 0.547 194 G N 4.299 112.494 108.800 -1.008 0.000 2.594 194 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.297 194 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.297 194 G C -0.097 174.583 174.900 -0.366 0.000 1.273 194 G CA 0.592 45.145 45.100 -0.912 0.000 0.974 194 G HN 0.694 nan 8.290 nan 0.000 0.552 195 M N 2.078 121.609 119.600 -0.116 0.000 2.923 195 M HA 0.425 4.904 4.480 -0.001 0.000 0.311 195 M C 1.384 177.759 176.300 0.124 0.000 1.376 195 M CA 0.830 56.123 55.300 -0.011 0.000 1.468 195 M CB 0.211 32.834 32.600 0.039 0.000 1.151 195 M HN 2.027 nan 8.290 nan 0.000 0.517 196 G N 1.267 110.121 108.800 0.089 0.000 2.258 196 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.274 196 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.274 196 G C 0.770 175.831 174.900 0.268 0.000 1.021 196 G CA 0.570 45.765 45.100 0.157 0.000 0.798 196 G HN 1.153 nan 8.290 nan 0.000 0.507 197 G N -2.943 106.032 108.800 0.291 0.000 2.218 197 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 197 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 197 G C 0.255 175.314 174.900 0.266 0.000 0.994 197 G CA 0.479 45.770 45.100 0.318 0.000 0.637 197 G HN 1.111 nan 8.290 nan 0.000 0.505 198 Y N -0.691 119.759 120.300 0.250 0.000 2.488 198 Y HA 0.737 5.286 4.550 -0.002 0.000 0.325 198 Y C 0.376 176.430 175.900 0.256 0.000 1.204 198 Y CA -0.492 57.754 58.100 0.243 0.000 1.229 198 Y CB 2.214 40.767 38.460 0.155 0.000 1.274 198 Y HN 0.386 nan 8.280 nan 0.000 0.493 199 V N 2.473 122.614 119.914 0.378 0.000 2.808 199 V HA 0.436 4.555 4.120 -0.001 0.000 0.308 199 V C -1.556 174.635 176.094 0.163 0.000 1.099 199 V CA -1.148 61.223 62.300 0.119 0.000 0.920 199 V CB 1.818 33.547 31.823 -0.156 0.000 1.014 199 V HN 0.717 nan 8.190 nan 0.000 0.425 200 K N 7.649 128.114 120.400 0.109 0.000 2.263 200 K HA 0.535 4.854 4.320 -0.001 0.000 0.282 200 K C -0.585 176.178 176.600 0.271 0.000 1.089 200 K CA -0.293 56.082 56.287 0.147 0.000 0.907 200 K CB 1.034 33.395 32.500 -0.231 0.000 1.148 200 K HN 0.608 nan 8.250 nan 0.000 0.470 201 M N 1.937 121.798 119.600 0.435 0.000 2.318 201 M HA 0.259 4.738 4.480 -0.001 0.000 0.347 201 M C 0.260 176.899 176.300 0.564 0.000 1.175 201 M CA -0.777 54.834 55.300 0.519 0.000 1.075 201 M CB 1.622 34.531 32.600 0.516 0.000 1.614 201 M HN 0.622 nan 8.290 nan 0.000 0.456 202 A N 3.522 126.651 122.820 0.516 0.000 2.583 202 A HA -0.001 4.318 4.320 -0.001 0.000 0.249 202 A C 0.097 177.915 177.584 0.390 0.000 1.035 202 A CA 0.665 52.924 52.037 0.370 0.000 0.777 202 A CB -0.261 18.906 19.000 0.278 0.000 0.942 202 A HN 0.813 nan 8.150 nan 0.000 0.516 203 K N 2.433 122.916 120.400 0.139 0.000 2.221 203 K HA 0.377 4.696 4.320 -0.001 0.000 0.258 203 K C -0.753 175.813 176.600 -0.056 0.000 0.944 203 K CA -0.490 55.736 56.287 -0.102 0.000 0.823 203 K CB 0.714 32.738 32.500 -0.792 0.000 1.113 203 K HN 0.704 nan 8.250 nan 0.000 0.431 204 D N 2.663 123.086 120.400 0.038 0.000 2.800 204 D HA -0.140 4.499 4.640 -0.001 0.000 0.232 204 D C -0.660 175.667 176.300 0.045 0.000 1.137 204 D CA 0.553 54.565 54.000 0.020 0.000 0.718 204 D CB -0.277 40.467 40.800 -0.093 0.000 1.084 204 D HN 0.572 nan 8.370 nan 0.000 0.432 205 R N 0.252 120.827 120.500 0.124 0.000 2.903 205 R HA 0.227 4.566 4.340 -0.001 0.000 0.363 205 R C 0.356 176.769 176.300 0.188 0.000 1.161 205 R CA -0.513 55.660 56.100 0.123 0.000 1.109 205 R CB 0.090 30.466 30.300 0.126 0.000 1.399 205 R HN 0.242 nan 8.270 nan 0.000 0.587 206 R N 0.685 121.273 120.500 0.147 0.000 3.246 206 R HA -0.209 4.130 4.340 -0.001 0.000 0.260 206 R C -0.317 176.084 176.300 0.168 0.000 1.034 206 R CA 0.551 56.734 56.100 0.138 0.000 0.691 206 R CB -1.997 28.379 30.300 0.126 0.000 1.186 206 R HN 0.489 nan 8.270 nan 0.000 0.416 207 N N 0.579 119.397 118.700 0.195 0.000 2.696 207 N HA -0.237 4.502 4.740 -0.001 0.000 0.256 207 N C -0.425 175.204 175.510 0.198 0.000 1.031 207 N CA 1.374 54.536 53.050 0.187 0.000 0.730 207 N CB -0.611 37.940 38.487 0.106 0.000 0.894 207 N HN 0.583 nan 8.380 nan 0.000 0.544 208 H N 1.000 120.176 119.070 0.176 0.000 3.157 208 H HA 0.128 4.683 4.556 -0.001 0.000 0.299 208 H C 1.150 176.537 175.328 0.099 0.000 0.961 208 H CA 1.344 57.481 56.048 0.149 0.000 1.428 208 H CB -0.134 29.776 29.762 0.246 0.000 1.459 208 H HN 0.474 nan 8.280 nan 0.000 0.566 209 c N 2.916 121.311 118.600 -0.341 0.000 4.326 209 c HA -0.161 4.408 4.570 -0.001 0.000 0.284 209 c C 1.652 175.665 174.090 -0.129 0.000 1.419 209 c CA 1.033 57.192 56.329 -0.284 0.000 1.920 209 c CB -2.336 39.977 42.510 -0.328 0.000 1.306 209 c HN 1.506 nan 8.230 nan 0.000 0.786 210 G N 0.010 108.771 108.800 -0.065 0.000 2.221 210 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.265 210 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.265 210 G C 0.409 175.259 174.900 -0.082 0.000 1.041 210 G CA 0.444 45.513 45.100 -0.053 0.000 0.807 210 G HN 0.909 nan 8.290 nan 0.000 0.502 211 I N -0.761 119.752 120.570 -0.095 0.000 2.335 211 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 211 I C 2.705 178.680 176.117 -0.237 0.000 1.129 211 I CA 1.769 62.950 61.300 -0.198 0.000 1.402 211 I CB -0.402 37.408 38.000 -0.316 0.000 1.069 211 I HN 0.393 nan 8.210 nan 0.000 0.424 212 A N -0.271 122.456 122.820 -0.156 0.000 2.308 212 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 212 A C 2.234 179.781 177.584 -0.061 0.000 1.216 212 A CA 0.320 52.284 52.037 -0.121 0.000 0.864 212 A CB -0.198 18.774 19.000 -0.047 0.000 0.902 212 A HN 0.287 nan 8.150 nan 0.000 0.499 213 S N -0.293 115.372 115.700 -0.058 0.000 2.489 213 S HA 0.276 4.745 4.470 -0.001 0.000 0.228 213 S C 1.032 175.605 174.600 -0.045 0.000 0.995 213 S CA 0.833 59.009 58.200 -0.040 0.000 0.934 213 S CB 0.131 63.307 63.200 -0.039 0.000 0.771 213 S HN 0.815 nan 8.310 nan 0.000 0.522 214 A N 0.898 123.681 122.820 -0.062 0.000 3.365 214 A HA 0.733 5.052 4.320 -0.001 0.000 0.258 214 A C -0.127 177.425 177.584 -0.053 0.000 0.964 214 A CA -0.429 51.571 52.037 -0.063 0.000 0.988 214 A CB 0.115 19.060 19.000 -0.092 0.000 1.193 214 A HN 0.291 nan 8.150 nan 0.000 0.508 215 A N 1.011 123.816 122.820 -0.024 0.000 2.290 215 A HA 0.874 5.194 4.320 -0.001 0.000 0.310 215 A C 0.359 177.993 177.584 0.083 0.000 1.202 215 A CA 0.301 52.343 52.037 0.008 0.000 0.837 215 A CB 0.501 19.491 19.000 -0.016 0.000 1.139 215 A HN 1.739 nan 8.150 nan 0.000 0.509 216 S N 0.670 116.458 115.700 0.145 0.000 2.643 216 S HA 0.845 5.314 4.470 -0.001 0.000 0.270 216 S C -1.019 173.771 174.600 0.316 0.000 1.166 216 S CA -0.567 57.757 58.200 0.205 0.000 0.815 216 S CB 1.017 64.334 63.200 0.195 0.000 1.139 216 S HN 1.778 nan 8.310 nan 0.000 0.472 217 Y N -2.124 118.234 120.300 0.097 0.000 2.581 217 Y HA 0.869 5.418 4.550 -0.001 0.000 0.337 217 Y C -3.410 172.259 175.900 -0.385 0.000 1.108 217 Y CA -2.460 55.562 58.100 -0.129 0.000 1.033 217 Y CB 0.972 39.384 38.460 -0.080 0.000 1.318 217 Y HN 0.595 nan 8.280 nan 0.000 0.459 218 P HA 0.180 nan 4.420 nan 0.000 0.282 218 P C -0.548 176.649 177.300 -0.172 0.000 1.249 218 P CA -0.262 62.446 63.100 -0.652 0.000 0.806 218 P CB 1.680 32.834 31.700 -0.912 0.000 0.984 219 T N -0.185 114.290 114.554 -0.131 0.000 2.727 219 T HA 0.475 4.824 4.350 -0.001 0.000 0.298 219 T C 0.492 175.174 174.700 -0.030 0.000 0.942 219 T CA -0.497 61.579 62.100 -0.041 0.000 0.997 219 T CB -0.207 68.622 68.868 -0.065 0.000 0.917 219 T HN 0.344 nan 8.240 nan 0.000 0.487 220 V N 0.000 119.908 119.914 -0.010 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 220 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 220 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556