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 3kmh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRSAINDILG HTRQFFSQHD VHLPPFASFS PAQWQQLDTA AWEEVFDLKL DATA SEQUENCE GWDVTAFGRN NFAAHGLTLF TLRNGSAKGX PYVKCYAEKI XHVRDAQVTP DATA SEQUENCE XHFHWRKRED IINRGGGNLI VELWNADSNE QTADSDITVV IDGCRQKHTA DATA SEQUENCE GSQLRLSPGE SICLPPGLYH SFWAEAGFGD VLVGEVSSVN DDDHDNHFLQ DATA SEQUENCE PLXXXXLIDE DEPAQLVLCN EY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.548 176.600 -0.086 0.000 0.988 2 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 3 R N 1.343 121.798 120.500 -0.074 0.000 2.120 3 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 3 R C 1.740 177.992 176.300 -0.081 0.000 1.123 3 R CA 2.646 58.699 56.100 -0.078 0.000 0.975 3 R CB -0.319 29.945 30.300 -0.060 0.000 0.866 3 R HN 0.697 nan 8.270 nan 0.000 0.446 4 S N -0.381 115.279 115.700 -0.067 0.000 2.370 4 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 4 S C 2.190 176.743 174.600 -0.078 0.000 1.033 4 S CA 1.058 59.221 58.200 -0.062 0.000 1.011 4 S CB -0.677 62.496 63.200 -0.045 0.000 0.852 4 S HN 0.400 nan 8.310 nan 0.000 0.457 5 A N 1.942 124.704 122.820 -0.096 0.000 1.902 5 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 5 A C 2.255 179.725 177.584 -0.190 0.000 1.181 5 A CA 1.413 53.371 52.037 -0.132 0.000 0.623 5 A CB -0.820 18.092 19.000 -0.147 0.000 0.818 5 A HN 0.575 nan 8.150 nan 0.000 0.443 6 I N 0.038 120.493 120.570 -0.192 0.000 2.226 6 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 6 I C 2.166 178.166 176.117 -0.195 0.000 1.100 6 I CA 1.138 62.306 61.300 -0.221 0.000 1.374 6 I CB -0.495 37.395 38.000 -0.184 0.000 1.057 6 I HN 0.287 nan 8.210 nan 0.000 0.413 7 N N 0.805 119.417 118.700 -0.146 0.000 2.069 7 N HA -0.244 4.495 4.740 -0.002 0.000 0.191 7 N C 1.562 176.997 175.510 -0.126 0.000 1.031 7 N CA 1.786 54.757 53.050 -0.131 0.000 0.852 7 N CB -0.520 37.914 38.487 -0.089 0.000 1.018 7 N HN 0.363 nan 8.380 nan 0.000 0.423 8 D N 0.360 120.707 120.400 -0.089 0.000 2.117 8 D HA 0.014 4.652 4.640 -0.002 0.000 0.198 8 D C 2.075 178.398 176.300 0.039 0.000 0.982 8 D CA 0.583 54.572 54.000 -0.017 0.000 0.828 8 D CB -0.069 40.748 40.800 0.029 0.000 0.967 8 D HN 0.193 nan 8.370 nan 0.000 0.464 9 I N 0.025 120.551 120.570 -0.073 0.000 2.163 9 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 9 I C 2.329 178.386 176.117 -0.099 0.000 1.085 9 I CA 0.813 62.055 61.300 -0.097 0.000 1.347 9 I CB -0.185 37.615 38.000 -0.333 0.000 1.044 9 I HN 0.116 nan 8.210 nan 0.000 0.408 10 L N 0.099 121.185 121.223 -0.228 0.000 2.093 10 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 10 L C 2.664 179.348 176.870 -0.310 0.000 1.085 10 L CA 1.329 55.929 54.840 -0.401 0.000 0.755 10 L CB -1.135 40.557 42.059 -0.613 0.000 0.904 10 L HN 0.334 nan 8.230 nan 0.000 0.435 11 G N -1.023 107.654 108.800 -0.205 0.000 2.446 11 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 11 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 11 G C 1.416 176.224 174.900 -0.153 0.000 1.168 11 G CA 0.562 45.552 45.100 -0.182 0.000 0.771 11 G HN 0.362 nan 8.290 nan 0.000 0.551 12 H N 0.197 119.239 119.070 -0.048 0.000 2.353 12 H HA -0.046 4.509 4.556 -0.002 0.000 0.300 12 H C 2.931 178.291 175.328 0.053 0.000 1.090 12 H CA 1.710 57.773 56.048 0.025 0.000 1.327 12 H CB -0.378 29.415 29.762 0.051 0.000 1.383 12 H HN 0.267 nan 8.280 nan 0.000 0.508 13 T N 0.747 115.368 114.554 0.112 0.000 2.821 13 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 13 T C 2.162 176.689 174.700 -0.289 0.000 1.046 13 T CA 0.848 62.933 62.100 -0.026 0.000 1.139 13 T CB 0.043 68.886 68.868 -0.041 0.000 0.871 13 T HN 0.349 nan 8.240 nan 0.000 0.454 14 R N 0.838 121.241 120.500 -0.162 0.000 2.096 14 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 14 R C 2.735 179.065 176.300 0.050 0.000 1.127 14 R CA 1.270 57.365 56.100 -0.009 0.000 0.968 14 R CB -0.196 30.115 30.300 0.019 0.000 0.861 14 R HN 0.518 nan 8.270 nan 0.000 0.440 15 Q N -0.417 119.405 119.800 0.036 0.000 2.084 15 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 15 Q C 1.873 177.951 176.000 0.130 0.000 0.978 15 Q CA 1.493 57.338 55.803 0.070 0.000 0.844 15 Q CB -0.196 28.576 28.738 0.056 0.000 0.898 15 Q HN 0.260 nan 8.270 nan 0.000 0.426 16 F N 0.647 120.586 119.950 -0.019 0.000 2.095 16 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 16 F C 1.708 177.613 175.800 0.174 0.000 1.104 16 F CA 1.208 59.202 58.000 -0.011 0.000 1.232 16 F CB -0.172 38.614 39.000 -0.357 0.000 0.987 16 F HN -0.021 nan 8.300 nan 0.000 0.475 17 F N 0.234 120.173 119.950 -0.019 0.000 2.095 17 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 17 F C 3.096 178.792 175.800 -0.172 0.000 1.104 17 F CA 1.401 59.329 58.000 -0.120 0.000 1.232 17 F CB -1.787 37.210 39.000 -0.006 0.000 0.987 17 F HN 0.096 nan 8.300 nan 0.000 0.475 18 S N -0.493 115.255 115.700 0.080 0.000 2.370 18 S HA -0.236 4.233 4.470 -0.002 0.000 0.226 18 S C 1.934 176.486 174.600 -0.080 0.000 1.033 18 S CA 1.453 59.623 58.200 -0.051 0.000 1.011 18 S CB -0.287 62.910 63.200 -0.006 0.000 0.852 18 S HN 0.499 nan 8.310 nan 0.000 0.457 19 Q N -0.977 118.785 119.800 -0.064 0.000 2.291 19 Q HA -0.084 4.254 4.340 -0.002 0.000 0.206 19 Q C 0.974 176.805 176.000 -0.282 0.000 0.976 19 Q CA 1.323 57.044 55.803 -0.136 0.000 0.875 19 Q CB -0.094 28.580 28.738 -0.108 0.000 0.927 19 Q HN 0.700 nan 8.270 nan 0.000 0.450 20 H N -0.492 118.422 119.070 -0.260 0.000 2.520 20 H HA 0.054 4.609 4.556 -0.002 0.000 0.284 20 H C -0.441 174.769 175.328 -0.196 0.000 1.037 20 H CA 0.010 55.906 56.048 -0.254 0.000 1.168 20 H CB 0.542 30.080 29.762 -0.373 0.000 1.497 20 H HN 0.080 nan 8.280 nan 0.000 0.547 21 D N 0.077 120.400 120.400 -0.129 0.000 2.870 21 D HA -0.169 4.470 4.640 -0.002 0.000 0.228 21 D C -0.727 175.410 176.300 -0.272 0.000 1.147 21 D CA 0.312 54.224 54.000 -0.147 0.000 0.757 21 D CB -1.228 39.572 40.800 0.000 0.000 1.091 21 D HN 0.123 nan 8.370 nan 0.000 0.429 22 V N 1.253 120.958 119.914 -0.350 0.000 2.461 22 V HA 0.303 4.422 4.120 -0.002 0.000 0.275 22 V C 0.410 176.165 176.094 -0.566 0.000 1.047 22 V CA -0.053 62.026 62.300 -0.368 0.000 0.955 22 V CB 1.357 32.931 31.823 -0.415 0.000 0.988 22 V HN 0.166 nan 8.190 nan 0.000 0.471 23 H N 4.296 123.280 119.070 -0.143 0.000 2.547 23 H HA 0.645 5.200 4.556 -0.002 0.000 0.342 23 H C -0.483 174.722 175.328 -0.205 0.000 1.048 23 H CA -0.529 55.442 56.048 -0.128 0.000 1.204 23 H CB 1.372 31.081 29.762 -0.088 0.000 1.493 23 H HN 0.485 nan 8.280 nan 0.000 0.511 24 L N 4.089 125.213 121.223 -0.165 0.000 2.352 24 L HA 0.483 4.822 4.340 -0.002 0.000 0.269 24 L C -1.725 174.969 176.870 -0.293 0.000 1.034 24 L CA -2.074 52.534 54.840 -0.387 0.000 0.806 24 L CB 1.097 42.751 42.059 -0.675 0.000 1.244 24 L HN 0.508 nan 8.230 nan 0.000 0.447 25 P HA 0.167 nan 4.420 nan 0.000 0.272 25 P C -2.339 174.798 177.300 -0.271 0.000 1.240 25 P CA -1.244 61.730 63.100 -0.211 0.000 0.791 25 P CB 0.037 31.671 31.700 -0.110 0.000 0.978 26 P HA -0.184 nan 4.420 nan 0.000 0.217 26 P C 1.455 178.420 177.300 -0.558 0.000 1.151 26 P CA 1.418 64.441 63.100 -0.129 0.000 0.849 26 P CB -0.546 31.211 31.700 0.095 0.000 0.787 27 F N -0.806 118.665 119.950 -0.800 0.000 2.408 27 F HA 0.056 4.582 4.527 -0.002 0.000 0.300 27 F C 1.884 177.379 175.800 -0.510 0.000 1.090 27 F CA 0.701 57.793 58.000 -1.513 0.000 1.427 27 F CB -1.453 37.036 39.000 -0.851 0.000 1.070 27 F HN -0.164 nan 8.300 nan 0.000 0.549 28 A N 0.626 123.091 122.820 -0.592 0.000 2.070 28 A HA -0.109 4.209 4.320 -0.002 0.000 0.220 28 A C 2.198 179.959 177.584 0.295 0.000 1.159 28 A CA 1.571 53.510 52.037 -0.164 0.000 0.656 28 A CB -1.045 17.549 19.000 -0.678 0.000 0.800 28 A HN 0.558 nan 8.150 nan 0.000 0.453 29 S N -1.834 113.915 115.700 0.083 0.000 2.578 29 S HA 0.391 4.860 4.470 -0.002 0.000 0.231 29 S C -0.152 174.640 174.600 0.320 0.000 0.994 29 S CA -0.663 57.669 58.200 0.219 0.000 0.956 29 S CB -0.260 63.025 63.200 0.141 0.000 0.870 29 S HN 0.083 nan 8.310 nan 0.000 0.494 30 F N 4.640 124.674 119.950 0.140 0.000 2.578 30 F HA 0.367 4.893 4.527 -0.002 0.000 0.376 30 F C 1.433 177.349 175.800 0.194 0.000 1.085 30 F CA -1.415 56.561 58.000 -0.039 0.000 1.260 30 F CB -0.011 38.591 39.000 -0.664 0.000 1.095 30 F HN 0.278 nan 8.300 nan 0.000 0.573 31 S N 4.216 120.099 115.700 0.306 0.000 2.603 31 S HA 0.273 4.741 4.470 -0.002 0.000 0.268 31 S C -1.871 172.973 174.600 0.408 0.000 1.317 31 S CA -1.117 57.256 58.200 0.289 0.000 1.012 31 S CB 1.224 64.515 63.200 0.152 0.000 0.926 31 S HN 0.325 nan 8.310 nan 0.000 0.539 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 1.596 179.050 177.300 0.257 0.000 1.150 32 P CA 2.038 65.347 63.100 0.348 0.000 0.843 32 P CB -0.285 31.522 31.700 0.178 0.000 0.787 33 A N -0.412 122.498 122.820 0.149 0.000 1.908 33 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 33 A C 2.258 179.857 177.584 0.025 0.000 1.181 33 A CA 1.765 53.847 52.037 0.074 0.000 0.627 33 A CB -1.354 17.669 19.000 0.040 0.000 0.818 33 A HN 0.214 nan 8.150 nan 0.000 0.445 34 Q N -1.776 118.006 119.800 -0.031 0.000 2.119 34 Q HA -0.218 4.121 4.340 -0.002 0.000 0.201 34 Q C 1.919 177.724 176.000 -0.324 0.000 0.972 34 Q CA 1.579 57.220 55.803 -0.269 0.000 0.847 34 Q CB -0.244 28.212 28.738 -0.470 0.000 0.903 34 Q HN 0.884 nan 8.270 nan 0.000 0.433 35 W N 1.264 122.508 121.300 -0.092 0.000 2.363 35 W HA -0.180 4.479 4.660 -0.002 0.000 0.296 35 W C 2.144 178.646 176.519 -0.028 0.000 1.212 35 W CA 0.918 58.258 57.345 -0.009 0.000 1.260 35 W CB -0.014 29.551 29.460 0.175 0.000 1.131 35 W HN 0.217 nan 8.180 nan 0.000 0.530 36 Q N -0.463 119.450 119.800 0.189 0.000 2.291 36 Q HA -0.172 4.167 4.340 -0.002 0.000 0.205 36 Q C 1.798 177.821 176.000 0.038 0.000 0.970 36 Q CA 0.802 56.665 55.803 0.100 0.000 0.876 36 Q CB -0.120 28.662 28.738 0.073 0.000 0.935 36 Q HN 0.279 nan 8.270 nan 0.000 0.455 37 Q N -0.305 119.481 119.800 -0.022 0.000 2.282 37 Q HA 0.179 4.517 4.340 -0.002 0.000 0.206 37 Q C 0.120 176.082 176.000 -0.063 0.000 0.878 37 Q CA 0.106 55.880 55.803 -0.048 0.000 0.944 37 Q CB 0.613 29.301 28.738 -0.083 0.000 1.100 37 Q HN 0.364 nan 8.270 nan 0.000 0.509 38 L N 1.604 122.775 121.223 -0.086 0.000 2.439 38 L HA 0.092 4.431 4.340 -0.002 0.000 0.269 38 L C 0.648 177.585 176.870 0.111 0.000 1.179 38 L CA -0.438 54.339 54.840 -0.104 0.000 0.828 38 L CB 0.325 42.170 42.059 -0.357 0.000 1.106 38 L HN -0.064 nan 8.230 nan 0.000 0.467 39 D N 1.279 121.819 120.400 0.233 0.000 2.363 39 D HA -0.037 4.602 4.640 -0.002 0.000 0.263 39 D C 1.284 177.814 176.300 0.383 0.000 1.258 39 D CA -0.021 54.143 54.000 0.272 0.000 0.907 39 D CB 1.159 42.109 40.800 0.251 0.000 1.107 39 D HN 0.651 nan 8.370 nan 0.000 0.495 40 T N 1.326 116.063 114.554 0.304 0.000 2.962 40 T HA -0.054 4.295 4.350 -0.002 0.000 0.270 40 T C 1.728 176.623 174.700 0.325 0.000 1.088 40 T CA 0.826 63.159 62.100 0.388 0.000 1.127 40 T CB 0.007 69.028 68.868 0.255 0.000 0.883 40 T HN 0.301 nan 8.240 nan 0.000 0.493 41 A N 1.726 124.676 122.820 0.217 0.000 1.872 41 A HA 0.503 4.822 4.320 -0.002 0.000 0.214 41 A C 2.754 180.402 177.584 0.107 0.000 1.187 41 A CA 1.354 53.478 52.037 0.144 0.000 0.614 41 A CB -1.255 17.802 19.000 0.094 0.000 0.826 41 A HN 0.706 nan 8.150 nan 0.000 0.442 42 A N -2.267 120.608 122.820 0.093 0.000 2.066 42 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 42 A C 1.510 178.939 177.584 -0.259 0.000 1.157 42 A CA 0.864 52.847 52.037 -0.090 0.000 0.670 42 A CB -0.608 18.310 19.000 -0.137 0.000 0.804 42 A HN 0.716 nan 8.150 nan 0.000 0.453 43 W N 0.614 121.871 121.300 -0.071 0.000 3.123 43 W HA 0.203 4.862 4.660 -0.001 0.000 0.383 43 W C 1.686 177.936 176.519 -0.447 0.000 1.102 43 W CA 0.198 57.366 57.345 -0.295 0.000 1.865 43 W CB 0.268 29.508 29.460 -0.366 0.000 1.111 43 W HN 0.617 nan 8.180 nan 0.000 0.621 44 E N 0.482 120.710 120.200 0.047 0.000 2.160 44 E HA -0.299 4.050 4.350 -0.002 0.000 0.195 44 E C 1.595 178.203 176.600 0.013 0.000 0.991 44 E CA 1.643 58.138 56.400 0.158 0.000 0.810 44 E CB -0.424 29.421 29.700 0.240 0.000 0.742 44 E HN 0.471 nan 8.360 nan 0.000 0.466 45 E N 1.099 121.232 120.200 -0.112 0.000 2.077 45 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 45 E C 2.165 178.519 176.600 -0.410 0.000 0.989 45 E CA 1.343 57.509 56.400 -0.390 0.000 0.800 45 E CB 0.122 29.610 29.700 -0.354 0.000 0.746 45 E HN 0.191 nan 8.360 nan 0.000 0.452 46 V N 0.645 120.297 119.914 -0.438 0.000 2.287 46 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 46 V C 2.035 177.865 176.094 -0.439 0.000 1.053 46 V CA 1.811 63.799 62.300 -0.519 0.000 1.027 46 V CB -0.629 30.782 31.823 -0.687 0.000 0.646 46 V HN 0.281 nan 8.190 nan 0.000 0.447 47 F N 0.492 120.274 119.950 -0.281 0.000 2.113 47 F HA -0.079 4.447 4.527 -0.002 0.000 0.297 47 F C 2.345 178.130 175.800 -0.024 0.000 1.103 47 F CA 1.169 59.031 58.000 -0.230 0.000 1.248 47 F CB -1.148 37.780 39.000 -0.120 0.000 0.999 47 F HN 0.190 nan 8.300 nan 0.000 0.475 48 D N 0.124 120.604 120.400 0.134 0.000 2.144 48 D HA -0.081 4.557 4.640 -0.002 0.000 0.199 48 D C 2.063 178.378 176.300 0.025 0.000 0.984 48 D CA 1.165 55.230 54.000 0.110 0.000 0.834 48 D CB -0.238 40.664 40.800 0.170 0.000 0.955 48 D HN 0.250 nan 8.370 nan 0.000 0.465 49 L N -0.195 120.966 121.223 -0.103 0.000 2.667 49 L HA 0.178 4.517 4.340 -0.002 0.000 0.232 49 L C 0.127 176.993 176.870 -0.007 0.000 1.138 49 L CA -0.100 54.680 54.840 -0.100 0.000 0.921 49 L CB 0.052 41.959 42.059 -0.254 0.000 1.180 49 L HN -0.118 nan 8.230 nan 0.000 0.487 50 K N 1.229 121.678 120.400 0.082 0.000 3.148 50 K HA -0.170 4.149 4.320 -0.002 0.000 0.267 50 K C -0.205 176.469 176.600 0.124 0.000 0.996 50 K CA 0.303 56.699 56.287 0.182 0.000 0.737 50 K CB -1.747 30.819 32.500 0.110 0.000 1.308 50 K HN 0.331 nan 8.250 nan 0.000 0.470 51 L N 0.372 121.646 121.223 0.084 0.000 2.467 51 L HA 0.316 4.655 4.340 -0.002 0.000 0.270 51 L C 1.459 178.398 176.870 0.115 0.000 1.205 51 L CA 0.970 55.838 54.840 0.046 0.000 0.828 51 L CB 0.504 42.580 42.059 0.027 0.000 1.101 51 L HN 0.645 nan 8.230 nan 0.000 0.479 52 G N 1.056 109.634 108.800 -0.369 0.000 2.428 52 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.202 52 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.202 52 G C -1.357 173.069 174.900 -0.790 0.000 1.247 52 G CA -0.787 43.781 45.100 -0.887 0.000 1.020 52 G HN 0.576 nan 8.290 nan 0.000 0.529 53 W N 1.003 122.224 121.300 -0.133 0.000 2.190 53 W HA 0.548 5.207 4.660 -0.002 0.000 0.330 53 W C 0.105 176.624 176.519 -0.001 0.000 1.299 53 W CA 0.726 58.118 57.345 0.079 0.000 1.215 53 W CB 1.018 30.597 29.460 0.199 0.000 1.147 53 W HN 0.598 nan 8.180 nan 0.000 0.563 54 D N 1.744 122.358 120.400 0.357 0.000 2.936 54 D HA 0.422 5.061 4.640 -0.002 0.000 0.238 54 D C -1.775 174.636 176.300 0.185 0.000 1.248 54 D CA -0.469 53.638 54.000 0.178 0.000 0.903 54 D CB 1.803 42.671 40.800 0.113 0.000 1.544 54 D HN 0.051 nan 8.370 nan 0.000 0.543 55 V N 2.873 122.830 119.914 0.072 0.000 2.444 55 V HA 0.656 4.775 4.120 -0.002 0.000 0.294 55 V C 0.045 176.119 176.094 -0.034 0.000 1.022 55 V CA -0.556 61.763 62.300 0.031 0.000 0.850 55 V CB 1.741 33.507 31.823 -0.094 0.000 0.992 55 V HN 0.652 nan 8.190 nan 0.000 0.426 56 T N 3.151 117.697 114.554 -0.014 0.000 2.893 56 T HA 0.675 5.024 4.350 -0.002 0.000 0.293 56 T C 0.298 174.947 174.700 -0.086 0.000 1.027 56 T CA 0.366 62.345 62.100 -0.201 0.000 0.988 56 T CB 1.829 70.375 68.868 -0.536 0.000 1.043 56 T HN 0.821 nan 8.240 nan 0.000 0.461 57 A N 3.200 125.987 122.820 -0.055 0.000 2.503 57 A HA 0.544 4.863 4.320 -0.002 0.000 0.263 57 A C 0.376 178.032 177.584 0.121 0.000 1.258 57 A CA -0.404 51.714 52.037 0.136 0.000 0.936 57 A CB -0.761 18.347 19.000 0.180 0.000 1.070 57 A HN 1.025 nan 8.150 nan 0.000 0.522 58 F N -1.367 118.562 119.950 -0.035 0.000 3.074 58 F HA -0.243 4.283 4.527 -0.002 0.000 0.287 58 F C 1.534 177.212 175.800 -0.204 0.000 0.932 58 F CA 1.160 59.052 58.000 -0.179 0.000 0.995 58 F CB -1.813 37.053 39.000 -0.222 0.000 0.966 58 F HN 0.831 nan 8.300 nan 0.000 0.721 59 G N -0.864 107.901 108.800 -0.057 0.000 2.189 59 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.267 59 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.267 59 G C 0.607 175.479 174.900 -0.047 0.000 0.975 59 G CA 0.680 45.739 45.100 -0.069 0.000 0.644 59 G HN 0.621 nan 8.290 nan 0.000 0.537 60 R N -0.374 120.117 120.500 -0.015 0.000 2.867 60 R HA 0.600 4.939 4.340 -0.002 0.000 0.227 60 R C 1.426 177.735 176.300 0.015 0.000 1.372 60 R CA -0.087 56.004 56.100 -0.015 0.000 1.083 60 R CB 0.225 30.502 30.300 -0.038 0.000 1.596 60 R HN 0.345 nan 8.270 nan 0.000 0.522 61 N N -0.492 118.218 118.700 0.015 0.000 2.234 61 N HA 0.062 4.801 4.740 -0.002 0.000 0.227 61 N C -0.543 174.999 175.510 0.053 0.000 1.151 61 N CA -0.090 52.975 53.050 0.025 0.000 0.865 61 N CB 0.474 38.963 38.487 0.003 0.000 1.066 61 N HN 0.168 nan 8.380 nan 0.000 0.515 62 N N 0.793 119.548 118.700 0.090 0.000 2.707 62 N HA 0.093 4.832 4.740 -0.002 0.000 0.249 62 N C -0.342 175.263 175.510 0.158 0.000 1.299 62 N CA -0.716 52.401 53.050 0.111 0.000 0.769 62 N CB 0.278 38.819 38.487 0.090 0.000 1.236 62 N HN 0.070 nan 8.380 nan 0.000 0.524 63 F N 3.070 123.035 119.950 0.025 0.000 2.126 63 F HA -0.108 4.419 4.527 -0.002 0.000 0.299 63 F C 1.934 177.740 175.800 0.011 0.000 1.096 63 F CA 2.109 60.122 58.000 0.022 0.000 1.255 63 F CB 0.001 38.989 39.000 -0.021 0.000 0.997 63 F HN 0.474 nan 8.300 nan 0.000 0.479 64 A N 0.037 122.833 122.820 -0.040 0.000 1.933 64 A HA -0.024 4.294 4.320 -0.002 0.000 0.218 64 A C 2.343 179.801 177.584 -0.210 0.000 1.175 64 A CA 1.831 53.772 52.037 -0.160 0.000 0.628 64 A CB -1.414 17.564 19.000 -0.038 0.000 0.814 64 A HN 0.520 nan 8.150 nan 0.000 0.444 65 A N -1.582 121.148 122.820 -0.151 0.000 1.911 65 A HA 0.243 4.562 4.320 -0.002 0.000 0.212 65 A C 0.576 177.842 177.584 -0.530 0.000 1.189 65 A CA 0.805 52.683 52.037 -0.265 0.000 0.639 65 A CB -0.141 18.795 19.000 -0.107 0.000 0.839 65 A HN 0.581 nan 8.150 nan 0.000 0.449 66 H N -1.904 117.112 119.070 -0.090 0.000 3.078 66 H HA 0.576 5.130 4.556 -0.002 0.000 0.319 66 H C 0.050 175.439 175.328 0.101 0.000 0.995 66 H CA 0.233 56.264 56.048 -0.028 0.000 1.417 66 H CB 1.359 31.103 29.762 -0.031 0.000 1.598 66 H HN 0.550 nan 8.280 nan 0.000 0.515 67 G N 1.087 109.984 108.800 0.161 0.000 2.451 67 G HA2 0.498 4.456 3.960 -0.002 0.000 0.292 67 G HA3 0.498 4.456 3.960 -0.002 0.000 0.292 67 G C -2.388 172.551 174.900 0.064 0.000 1.427 67 G CA -0.646 44.467 45.100 0.021 0.000 0.792 67 G HN 0.441 nan 8.290 nan 0.000 0.498 68 L N -0.560 120.710 121.223 0.078 0.000 2.612 68 L HA 0.813 5.152 4.340 -0.002 0.000 0.256 68 L C -0.730 176.310 176.870 0.284 0.000 0.949 68 L CA -0.253 54.706 54.840 0.199 0.000 0.867 68 L CB 2.372 44.629 42.059 0.330 0.000 1.417 68 L HN 0.726 nan 8.230 nan 0.000 0.414 69 T N 4.395 119.137 114.554 0.313 0.000 2.841 69 T HA 0.833 5.182 4.350 -0.002 0.000 0.285 69 T C -1.077 173.890 174.700 0.444 0.000 0.991 69 T CA -0.324 61.991 62.100 0.358 0.000 0.966 69 T CB 1.157 70.220 68.868 0.324 0.000 0.962 69 T HN 0.348 nan 8.240 nan 0.000 0.438 70 L N 2.479 123.979 121.223 0.461 0.000 2.371 70 L HA 0.728 5.067 4.340 -0.002 0.000 0.262 70 L C -1.052 176.117 176.870 0.498 0.000 1.006 70 L CA -0.852 54.261 54.840 0.455 0.000 0.818 70 L CB 1.727 43.971 42.059 0.307 0.000 1.354 70 L HN 0.627 nan 8.230 nan 0.000 0.415 71 F N 0.118 120.194 119.950 0.211 0.000 2.507 71 F HA 0.577 5.103 4.527 -0.002 0.000 0.328 71 F C -0.204 175.580 175.800 -0.025 0.000 1.136 71 F CA -0.206 57.749 58.000 -0.074 0.000 0.930 71 F CB 1.760 40.510 39.000 -0.416 0.000 1.166 71 F HN 0.425 nan 8.300 nan 0.000 0.436 72 T N 7.651 122.005 114.554 -0.332 0.000 2.727 72 T HA 0.278 4.626 4.350 -0.002 0.000 0.298 72 T C 1.317 175.964 174.700 -0.089 0.000 0.942 72 T CA -0.221 61.808 62.100 -0.118 0.000 0.997 72 T CB 0.778 69.600 68.868 -0.078 0.000 0.917 72 T HN 0.599 nan 8.240 nan 0.000 0.487 73 L N 2.770 124.064 121.223 0.118 0.000 2.249 73 L HA 0.273 4.612 4.340 -0.002 0.000 0.207 73 L C 1.371 178.351 176.870 0.183 0.000 1.090 73 L CA 0.563 55.540 54.840 0.228 0.000 0.802 73 L CB 0.035 42.203 42.059 0.182 0.000 0.947 73 L HN 0.584 nan 8.230 nan 0.000 0.453 74 R N -1.382 119.184 120.500 0.109 0.000 2.690 74 R HA 0.507 4.846 4.340 -0.002 0.000 0.269 74 R C -1.602 174.709 176.300 0.018 0.000 1.037 74 R CA -0.786 55.354 56.100 0.066 0.000 0.877 74 R CB 1.383 31.752 30.300 0.114 0.000 1.255 74 R HN -0.172 nan 8.270 nan 0.000 0.467 75 N N -1.021 117.642 118.700 -0.063 0.000 3.227 75 N HA 0.584 5.323 4.740 -0.002 0.000 0.241 75 N C -1.704 173.714 175.510 -0.152 0.000 1.480 75 N CA 0.236 53.235 53.050 -0.085 0.000 0.886 75 N CB 2.118 40.570 38.487 -0.059 0.000 1.406 75 N HN 0.914 nan 8.380 nan 0.000 0.514 76 G N -0.894 107.842 108.800 -0.107 0.000 2.798 76 G HA2 0.534 4.493 3.960 -0.002 0.000 0.286 76 G HA3 0.534 4.493 3.960 -0.002 0.000 0.286 76 G C -1.220 173.692 174.900 0.020 0.000 1.389 76 G CA -0.370 44.695 45.100 -0.058 0.000 0.894 76 G HN 0.406 nan 8.290 nan 0.000 0.488 77 S N -0.261 115.504 115.700 0.108 0.000 2.564 77 S HA 0.388 4.857 4.470 -0.002 0.000 0.278 77 S C 1.685 176.337 174.600 0.087 0.000 1.333 77 S CA 0.121 58.401 58.200 0.132 0.000 1.048 77 S CB 1.451 64.755 63.200 0.174 0.000 0.900 77 S HN 1.045 nan 8.310 nan 0.000 0.505 78 A N 3.416 126.292 122.820 0.094 0.000 1.917 78 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 78 A C 1.716 179.343 177.584 0.071 0.000 1.182 78 A CA 1.453 53.545 52.037 0.091 0.000 0.633 78 A CB -0.192 18.877 19.000 0.116 0.000 0.819 78 A HN 0.582 nan 8.150 nan 0.000 0.448 79 K N -0.781 119.655 120.400 0.060 0.000 2.397 79 K HA 0.343 4.661 4.320 -0.002 0.000 0.202 79 K C 0.788 177.409 176.600 0.035 0.000 1.022 79 K CA 0.640 56.951 56.287 0.040 0.000 1.141 79 K CB -0.430 32.085 32.500 0.025 0.000 0.857 79 K HN 0.809 nan 8.250 nan 0.000 0.514 83 Y N 2.492 122.779 120.300 -0.022 0.000 2.535 83 Y HA 0.305 4.854 4.550 -0.002 0.000 0.349 83 Y C 2.064 177.932 175.900 -0.052 0.000 0.992 83 Y CA -0.519 57.556 58.100 -0.042 0.000 1.248 83 Y CB 1.381 39.812 38.460 -0.047 0.000 1.124 83 Y HN -0.166 nan 8.280 nan 0.000 0.520 84 V N 0.068 120.009 119.914 0.045 0.000 3.041 84 V HA -0.058 4.061 4.120 -0.002 0.000 0.260 84 V C 1.014 177.096 176.094 -0.021 0.000 1.105 84 V CA 0.111 62.416 62.300 0.009 0.000 1.125 84 V CB -0.487 31.334 31.823 -0.004 0.000 0.730 84 V HN 0.634 nan 8.190 nan 0.000 0.479 85 K N 1.027 121.385 120.400 -0.069 0.000 2.504 85 K HA -0.079 4.240 4.320 -0.002 0.000 0.278 85 K C 1.081 177.549 176.600 -0.220 0.000 1.025 85 K CA 0.609 56.746 56.287 -0.250 0.000 1.093 85 K CB 0.438 32.683 32.500 -0.425 0.000 0.873 85 K HN 0.747 nan 8.250 nan 0.000 0.483 86 C N 4.364 123.568 119.300 -0.161 0.000 2.696 86 C HA 0.247 4.706 4.460 -0.002 0.000 0.264 86 C C 0.279 175.296 174.990 0.045 0.000 1.288 86 C CA -0.685 58.330 59.018 -0.005 0.000 1.717 86 C CB -1.372 26.420 27.740 0.086 0.000 1.893 86 C HN 0.700 nan 8.230 nan 0.000 0.577 87 Y N 0.022 120.339 120.300 0.029 0.000 2.587 87 Y HA 0.866 5.414 4.550 -0.002 0.000 0.337 87 Y C -0.176 175.737 175.900 0.021 0.000 1.065 87 Y CA -1.025 57.088 58.100 0.022 0.000 1.126 87 Y CB 0.815 39.285 38.460 0.016 0.000 1.279 87 Y HN 0.239 nan 8.280 nan 0.000 0.489 88 A N 1.036 123.985 122.820 0.216 0.000 2.556 88 A HA 0.723 5.042 4.320 -0.002 0.000 0.294 88 A C -1.604 176.069 177.584 0.148 0.000 1.091 88 A CA -0.829 51.288 52.037 0.135 0.000 0.704 88 A CB 2.135 21.173 19.000 0.064 0.000 1.300 88 A HN 0.862 nan 8.150 nan 0.000 0.406 89 E N 0.688 120.959 120.200 0.118 0.000 2.308 89 E HA 0.525 4.874 4.350 -0.002 0.000 0.275 89 E C -1.444 175.208 176.600 0.086 0.000 0.890 89 E CA -0.512 55.943 56.400 0.093 0.000 0.754 89 E CB 1.515 31.269 29.700 0.089 0.000 1.207 89 E HN 0.574 nan 8.360 nan 0.000 0.426 90 K N 2.909 123.358 120.400 0.081 0.000 2.385 90 K HA 0.540 4.859 4.320 -0.002 0.000 0.248 90 K C -0.880 175.771 176.600 0.085 0.000 0.955 90 K CA -0.867 55.482 56.287 0.104 0.000 0.816 90 K CB 2.094 34.671 32.500 0.130 0.000 1.250 90 K HN 0.381 nan 8.250 nan 0.000 0.434 94 V N 6.159 126.237 119.914 0.274 0.000 2.347 94 V HA 0.359 4.478 4.120 -0.002 0.000 0.280 94 V C 0.511 176.596 176.094 -0.015 0.000 1.021 94 V CA -0.533 61.846 62.300 0.132 0.000 0.847 94 V CB 1.131 33.107 31.823 0.255 0.000 0.990 94 V HN 0.644 nan 8.190 nan 0.000 0.444 95 R N 2.451 122.826 120.500 -0.208 0.000 2.582 95 R HA 0.190 4.529 4.340 -0.002 0.000 0.271 95 R C 0.322 176.590 176.300 -0.053 0.000 1.078 95 R CA -0.557 55.417 56.100 -0.209 0.000 1.127 95 R CB 0.435 30.548 30.300 -0.312 0.000 1.038 95 R HN 0.699 nan 8.270 nan 0.000 0.500 96 D N 1.497 121.891 120.400 -0.009 0.000 2.586 96 D HA -0.109 4.530 4.640 -0.002 0.000 0.234 96 D C 0.490 176.808 176.300 0.030 0.000 1.132 96 D CA 1.444 55.476 54.000 0.053 0.000 0.860 96 D CB 0.539 41.371 40.800 0.054 0.000 1.159 96 D HN 0.679 nan 8.370 nan 0.000 0.490 97 A N 3.351 126.227 122.820 0.093 0.000 3.132 97 A HA -0.303 4.016 4.320 -0.002 0.000 0.266 97 A C 0.806 178.360 177.584 -0.049 0.000 1.216 97 A CA 1.537 53.599 52.037 0.042 0.000 0.985 97 A CB -1.938 17.048 19.000 -0.024 0.000 1.102 97 A HN 0.736 nan 8.150 nan 0.000 0.833 98 Q N 0.341 120.122 119.800 -0.032 0.000 2.293 98 Q HA 0.476 4.815 4.340 -0.002 0.000 0.263 98 Q C -0.480 175.505 176.000 -0.025 0.000 1.002 98 Q CA -0.078 55.652 55.803 -0.122 0.000 0.910 98 Q CB 0.695 29.321 28.738 -0.187 0.000 1.185 98 Q HN 0.509 nan 8.270 nan 0.000 0.401 99 V N 3.944 123.757 119.914 -0.168 0.000 2.427 99 V HA 0.254 4.373 4.120 -0.002 0.000 0.286 99 V C 0.029 176.050 176.094 -0.122 0.000 1.034 99 V CA -0.531 61.712 62.300 -0.095 0.000 0.893 99 V CB 1.808 33.456 31.823 -0.292 0.000 0.982 99 V HN 0.794 nan 8.190 nan 0.000 0.452 100 T N 7.901 122.329 114.554 -0.210 0.000 2.733 100 T HA 0.349 4.698 4.350 -0.002 0.000 0.294 100 T C -2.325 172.128 174.700 -0.411 0.000 0.956 100 T CA -0.888 60.915 62.100 -0.496 0.000 0.987 100 T CB 1.417 69.808 68.868 -0.796 0.000 0.920 100 T HN 0.453 nan 8.240 nan 0.000 0.470 104 F N -0.025 119.524 119.950 -0.668 0.000 2.631 104 F HA 0.698 5.224 4.527 -0.002 0.000 0.328 104 F C -1.050 174.320 175.800 -0.717 0.000 1.067 104 F CA -1.083 56.463 58.000 -0.756 0.000 0.969 104 F CB 1.462 39.975 39.000 -0.812 0.000 1.332 104 F HN 0.519 nan 8.300 nan 0.000 0.490 105 H N 0.291 119.494 119.070 0.221 0.000 2.469 105 H HA 0.155 4.709 4.556 -0.002 0.000 0.342 105 H C -0.459 174.998 175.328 0.216 0.000 1.115 105 H CA -0.667 55.478 56.048 0.161 0.000 1.204 105 H CB 1.389 31.285 29.762 0.223 0.000 1.492 105 H HN 0.927 nan 8.280 nan 0.000 0.499 106 W N 1.599 123.149 121.300 0.416 0.000 2.388 106 W HA -0.011 4.647 4.660 -0.002 0.000 0.294 106 W C 2.078 178.714 176.519 0.195 0.000 1.212 106 W CA 0.543 58.067 57.345 0.298 0.000 1.271 106 W CB 0.271 29.871 29.460 0.233 0.000 1.126 106 W HN 0.417 nan 8.180 nan 0.000 0.535 107 R N -1.072 119.676 120.500 0.412 0.000 2.320 107 R HA 0.112 4.450 4.340 -0.002 0.000 0.193 107 R C 0.626 177.042 176.300 0.194 0.000 0.885 107 R CA -0.293 55.962 56.100 0.260 0.000 1.085 107 R CB -0.131 30.301 30.300 0.221 0.000 1.253 107 R HN -0.214 nan 8.270 nan 0.000 0.636 108 K N 2.496 123.013 120.400 0.196 0.000 2.451 108 K HA 0.022 4.341 4.320 -0.002 0.000 0.280 108 K C -0.428 176.238 176.600 0.110 0.000 1.020 108 K CA 0.114 56.458 56.287 0.094 0.000 1.008 108 K CB 0.653 33.114 32.500 -0.066 0.000 0.917 108 K HN -0.073 nan 8.250 nan 0.000 0.478 109 R N 3.693 124.236 120.500 0.073 0.000 2.346 109 R HA 0.141 4.480 4.340 -0.002 0.000 0.311 109 R C -1.046 175.273 176.300 0.032 0.000 0.983 109 R CA -0.507 55.628 56.100 0.059 0.000 0.880 109 R CB 0.875 31.204 30.300 0.048 0.000 1.100 109 R HN 0.821 nan 8.270 nan 0.000 0.453 110 E N 2.374 122.584 120.200 0.017 0.000 2.293 110 E HA 0.294 4.643 4.350 -0.002 0.000 0.270 110 E C -1.520 175.065 176.600 -0.025 0.000 0.879 110 E CA -1.105 55.294 56.400 -0.001 0.000 0.756 110 E CB 1.990 31.693 29.700 0.004 0.000 1.208 110 E HN 0.358 nan 8.360 nan 0.000 0.428 111 D N 2.181 122.568 120.400 -0.023 0.000 2.329 111 D HA 0.323 4.962 4.640 -0.002 0.000 0.232 111 D C -0.947 175.321 176.300 -0.054 0.000 1.088 111 D CA -0.351 53.624 54.000 -0.042 0.000 0.835 111 D CB 0.945 41.724 40.800 -0.034 0.000 1.078 111 D HN 0.293 nan 8.370 nan 0.000 0.495 112 I N 3.270 123.788 120.570 -0.088 0.000 2.331 112 I HA 0.338 4.507 4.170 -0.002 0.000 0.292 112 I C -0.101 175.940 176.117 -0.127 0.000 0.998 112 I CA -0.304 60.919 61.300 -0.129 0.000 1.267 112 I CB 0.927 38.805 38.000 -0.204 0.000 1.386 112 I HN 0.243 nan 8.210 nan 0.000 0.476 113 I N 5.656 126.156 120.570 -0.117 0.000 2.466 113 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 113 I C -0.145 175.918 176.117 -0.090 0.000 1.026 113 I CA -0.770 60.476 61.300 -0.089 0.000 1.078 113 I CB 1.630 39.593 38.000 -0.063 0.000 1.249 113 I HN 0.418 nan 8.210 nan 0.000 0.429 114 N N 5.982 124.633 118.700 -0.081 0.000 2.415 114 N HA 0.167 4.906 4.740 -0.002 0.000 0.250 114 N C 0.684 176.173 175.510 -0.035 0.000 1.127 114 N CA 0.120 53.135 53.050 -0.057 0.000 0.945 114 N CB 0.706 39.160 38.487 -0.055 0.000 1.196 114 N HN 0.502 nan 8.380 nan 0.000 0.499 115 R N 1.821 122.300 120.500 -0.034 0.000 2.276 115 R HA 0.203 4.542 4.340 -0.002 0.000 0.196 115 R C 0.657 176.948 176.300 -0.014 0.000 0.961 115 R CA 0.314 56.392 56.100 -0.036 0.000 1.024 115 R CB 0.272 30.534 30.300 -0.063 0.000 0.940 115 R HN 0.649 nan 8.270 nan 0.000 0.480 116 G N -1.655 107.143 108.800 -0.003 0.000 2.336 116 G HA2 0.344 4.303 3.960 -0.002 0.000 0.300 116 G HA3 0.344 4.303 3.960 -0.002 0.000 0.300 116 G C -0.283 174.686 174.900 0.115 0.000 1.375 116 G CA -0.331 44.815 45.100 0.076 0.000 0.885 116 G HN 0.298 nan 8.290 nan 0.000 0.599 117 G N -1.057 107.921 108.800 0.298 0.000 2.662 117 G HA2 0.428 4.387 3.960 -0.002 0.000 0.236 117 G HA3 0.428 4.387 3.960 -0.002 0.000 0.236 117 G C 1.129 176.178 174.900 0.247 0.000 1.212 117 G CA 1.133 46.448 45.100 0.358 0.000 0.968 117 G HN 2.320 nan 8.290 nan 0.000 0.576 118 G N 0.042 108.988 108.800 0.242 0.000 2.546 118 G HA2 0.478 4.437 3.960 -0.002 0.000 0.239 118 G HA3 0.478 4.437 3.960 -0.002 0.000 0.239 118 G C -0.141 174.828 174.900 0.115 0.000 1.476 118 G CA 0.327 45.560 45.100 0.221 0.000 1.064 118 G HN 0.851 nan 8.290 nan 0.000 0.561 119 N N -0.547 118.181 118.700 0.046 0.000 2.362 119 N HA 0.386 5.125 4.740 -0.002 0.000 0.298 119 N C -1.295 174.167 175.510 -0.080 0.000 1.048 119 N CA -0.504 52.496 53.050 -0.082 0.000 0.858 119 N CB 2.305 40.631 38.487 -0.267 0.000 1.218 119 N HN 0.213 nan 8.380 nan 0.000 0.488 120 L N 3.114 124.271 121.223 -0.111 0.000 2.276 120 L HA 0.440 4.779 4.340 -0.002 0.000 0.286 120 L C -0.709 176.003 176.870 -0.264 0.000 1.061 120 L CA -0.378 54.371 54.840 -0.151 0.000 0.807 120 L CB 0.401 42.367 42.059 -0.154 0.000 1.177 120 L HN 0.377 nan 8.230 nan 0.000 0.429 121 I N 6.374 126.677 120.570 -0.445 0.000 2.331 121 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 121 I C -0.334 175.332 176.117 -0.753 0.000 0.998 121 I CA -0.500 60.399 61.300 -0.669 0.000 1.267 121 I CB 1.427 38.848 38.000 -0.965 0.000 1.386 121 I HN 0.204 nan 8.210 nan 0.000 0.476 122 V N 6.038 125.671 119.914 -0.469 0.000 2.407 122 V HA 0.346 4.464 4.120 -0.002 0.000 0.291 122 V C 0.096 176.060 176.094 -0.217 0.000 1.018 122 V CA -0.796 61.345 62.300 -0.264 0.000 0.842 122 V CB 1.930 33.686 31.823 -0.112 0.000 0.996 122 V HN 0.725 nan 8.190 nan 0.000 0.426 123 E N 4.909 125.037 120.200 -0.119 0.000 2.197 123 E HA 0.681 5.030 4.350 -0.002 0.000 0.281 123 E C -1.533 175.124 176.600 0.095 0.000 0.995 123 E CA -0.540 55.872 56.400 0.021 0.000 0.808 123 E CB 1.295 31.150 29.700 0.258 0.000 1.093 123 E HN 0.623 nan 8.360 nan 0.000 0.394 124 L N 4.696 125.892 121.223 -0.044 0.000 2.386 124 L HA 0.591 4.930 4.340 -0.002 0.000 0.271 124 L C -1.311 175.483 176.870 -0.128 0.000 0.993 124 L CA -0.848 54.007 54.840 0.024 0.000 0.819 124 L CB 1.404 43.458 42.059 -0.008 0.000 1.294 124 L HN 0.608 nan 8.230 nan 0.000 0.414 125 W N 1.179 122.555 121.300 0.128 0.000 3.138 125 W HA 0.415 5.074 4.660 -0.002 0.000 0.331 125 W C -0.256 176.354 176.519 0.152 0.000 1.166 125 W CA -0.514 56.906 57.345 0.126 0.000 1.212 125 W CB 1.309 30.841 29.460 0.120 0.000 1.399 125 W HN 0.294 nan 8.180 nan 0.000 0.514 126 N N 1.417 120.306 118.700 0.316 0.000 2.479 126 N HA 0.399 5.138 4.740 -0.002 0.000 0.257 126 N C -0.202 175.440 175.510 0.220 0.000 1.232 126 N CA 0.105 53.262 53.050 0.178 0.000 0.920 126 N CB 1.013 39.560 38.487 0.101 0.000 1.105 126 N HN 0.522 nan 8.380 nan 0.000 0.444 127 A N 1.328 124.152 122.820 0.007 0.000 2.331 127 A HA 0.223 4.542 4.320 -0.002 0.000 0.283 127 A C 0.292 177.864 177.584 -0.019 0.000 1.142 127 A CA -0.558 51.459 52.037 -0.033 0.000 0.812 127 A CB 0.438 19.095 19.000 -0.573 0.000 1.074 127 A HN 0.533 nan 8.150 nan 0.000 0.497 128 D N 0.628 121.067 120.400 0.065 0.000 2.398 128 D HA 0.124 4.763 4.640 -0.002 0.000 0.247 128 D C 1.566 177.878 176.300 0.021 0.000 1.227 128 D CA 0.384 54.411 54.000 0.045 0.000 0.980 128 D CB 1.406 42.248 40.800 0.069 0.000 1.106 128 D HN 0.493 nan 8.370 nan 0.000 0.493 129 S N 0.044 115.761 115.700 0.028 0.000 2.419 129 S HA -0.159 4.310 4.470 -0.002 0.000 0.235 129 S C 1.097 175.734 174.600 0.061 0.000 1.019 129 S CA 1.098 59.319 58.200 0.034 0.000 0.982 129 S CB -0.066 63.154 63.200 0.033 0.000 0.789 129 S HN 0.305 nan 8.310 nan 0.000 0.490 130 N N 1.217 119.960 118.700 0.071 0.000 2.313 130 N HA 0.156 4.895 4.740 -0.002 0.000 0.207 130 N C -0.223 175.368 175.510 0.135 0.000 1.141 130 N CA 0.216 53.321 53.050 0.092 0.000 0.830 130 N CB -0.011 38.521 38.487 0.074 0.000 1.008 130 N HN 0.495 nan 8.380 nan 0.000 0.481 131 E N -0.912 119.377 120.200 0.149 0.000 2.971 131 E HA -0.224 4.124 4.350 -0.002 0.000 0.278 131 E C -0.355 176.480 176.600 0.392 0.000 1.009 131 E CA 0.694 57.248 56.400 0.256 0.000 0.862 131 E CB -0.570 29.247 29.700 0.194 0.000 1.436 131 E HN 0.331 nan 8.360 nan 0.000 0.434 132 Q N -0.185 119.762 119.800 0.244 0.000 2.194 132 Q HA 0.350 4.689 4.340 -0.002 0.000 0.245 132 Q C 0.447 176.546 176.000 0.165 0.000 0.993 132 Q CA -0.035 55.858 55.803 0.149 0.000 0.930 132 Q CB 0.834 29.596 28.738 0.041 0.000 1.238 132 Q HN 0.242 nan 8.270 nan 0.000 0.486 133 T N -1.871 112.649 114.554 -0.057 0.000 2.851 133 T HA 0.641 4.990 4.350 -0.002 0.000 0.298 133 T C 0.037 174.779 174.700 0.069 0.000 0.977 133 T CA -0.659 61.412 62.100 -0.048 0.000 1.126 133 T CB 0.751 69.244 68.868 -0.625 0.000 0.916 133 T HN 0.549 nan 8.240 nan 0.000 0.529 134 A N 2.361 125.310 122.820 0.216 0.000 2.264 134 A HA 0.526 4.844 4.320 -0.002 0.000 0.304 134 A C 0.781 178.545 177.584 0.300 0.000 1.100 134 A CA -0.837 51.317 52.037 0.195 0.000 0.839 134 A CB 0.464 19.551 19.000 0.145 0.000 1.121 134 A HN 0.860 nan 8.150 nan 0.000 0.496 135 D N 0.468 120.995 120.400 0.212 0.000 2.340 135 D HA 0.082 4.721 4.640 -0.002 0.000 0.217 135 D C 0.607 176.984 176.300 0.127 0.000 1.081 135 D CA 0.551 54.678 54.000 0.212 0.000 0.842 135 D CB 0.054 40.949 40.800 0.159 0.000 0.934 135 D HN 0.535 nan 8.370 nan 0.000 0.511 136 S N 0.252 116.019 115.700 0.111 0.000 2.585 136 S HA 0.142 4.611 4.470 -0.002 0.000 0.273 136 S C 0.168 174.793 174.600 0.042 0.000 1.339 136 S CA -0.858 57.380 58.200 0.064 0.000 1.028 136 S CB 1.509 64.741 63.200 0.054 0.000 0.906 136 S HN -0.147 nan 8.310 nan 0.000 0.528 137 D N 1.103 121.512 120.400 0.016 0.000 2.443 137 D HA 0.252 4.891 4.640 -0.002 0.000 0.239 137 D C 0.368 176.668 176.300 0.001 0.000 1.136 137 D CA 0.078 54.076 54.000 -0.003 0.000 0.879 137 D CB 0.177 40.968 40.800 -0.016 0.000 1.195 137 D HN 0.653 nan 8.370 nan 0.000 0.443 138 I N -1.610 118.959 120.570 -0.003 0.000 2.428 138 I HA 0.452 4.621 4.170 -0.002 0.000 0.296 138 I C -0.262 175.855 176.117 -0.000 0.000 0.985 138 I CA -0.505 60.800 61.300 0.007 0.000 1.260 138 I CB 1.674 39.679 38.000 0.009 0.000 1.389 138 I HN -0.049 nan 8.210 nan 0.000 0.484 139 T N 6.284 120.835 114.554 -0.004 0.000 2.786 139 T HA 0.608 4.957 4.350 -0.002 0.000 0.283 139 T C -0.241 174.458 174.700 -0.002 0.000 0.992 139 T CA -0.518 61.572 62.100 -0.017 0.000 0.954 139 T CB 1.355 70.208 68.868 -0.025 0.000 0.934 139 T HN 0.645 nan 8.240 nan 0.000 0.440 140 V N 0.845 120.764 119.914 0.009 0.000 3.078 140 V HA 0.890 5.009 4.120 -0.002 0.000 0.311 140 V C -0.815 175.282 176.094 0.005 0.000 1.138 140 V CA -1.058 61.249 62.300 0.011 0.000 1.007 140 V CB 2.037 33.875 31.823 0.024 0.000 1.045 140 V HN 0.518 nan 8.190 nan 0.000 0.432 141 V N 3.497 123.408 119.914 -0.006 0.000 2.409 141 V HA 0.531 4.650 4.120 -0.002 0.000 0.291 141 V C -0.228 175.858 176.094 -0.014 0.000 1.020 141 V CA -0.282 62.012 62.300 -0.010 0.000 0.848 141 V CB 1.322 33.136 31.823 -0.015 0.000 0.990 141 V HN 0.768 nan 8.190 nan 0.000 0.430 142 I N 4.082 124.646 120.570 -0.011 0.000 2.328 142 I HA 0.375 4.543 4.170 -0.002 0.000 0.287 142 I C 0.012 176.115 176.117 -0.022 0.000 1.012 142 I CA -0.396 60.891 61.300 -0.021 0.000 1.195 142 I CB 1.112 39.101 38.000 -0.017 0.000 1.350 142 I HN 0.656 nan 8.210 nan 0.000 0.464 143 D N 5.678 126.061 120.400 -0.028 0.000 2.686 143 D HA -0.205 4.434 4.640 -0.002 0.000 0.235 143 D C 1.154 177.441 176.300 -0.022 0.000 1.160 143 D CA 1.403 55.387 54.000 -0.027 0.000 0.645 143 D CB -0.772 40.011 40.800 -0.028 0.000 1.039 143 D HN 1.153 nan 8.370 nan 0.000 0.423 144 G N -0.822 107.965 108.800 -0.021 0.000 2.179 144 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.260 144 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.260 144 G C 0.551 175.441 174.900 -0.017 0.000 0.977 144 G CA 0.379 45.468 45.100 -0.018 0.000 0.641 144 G HN 0.810 nan 8.290 nan 0.000 0.533 145 C N 2.099 121.390 119.300 -0.015 0.000 2.239 145 C HA 0.734 5.193 4.460 -0.002 0.000 0.325 145 C C 1.062 176.044 174.990 -0.014 0.000 1.231 145 C CA -1.073 57.937 59.018 -0.014 0.000 1.652 145 C CB -0.276 27.458 27.740 -0.011 0.000 2.284 145 C HN 0.511 nan 8.230 nan 0.000 0.499 146 R N 4.968 125.456 120.500 -0.021 0.000 2.340 146 R HA 0.443 4.782 4.340 -0.002 0.000 0.300 146 R C -0.244 176.029 176.300 -0.045 0.000 1.069 146 R CA 0.259 56.342 56.100 -0.027 0.000 0.984 146 R CB 0.545 30.828 30.300 -0.029 0.000 1.003 146 R HN 0.932 nan 8.270 nan 0.000 0.459 147 Q N 2.919 122.683 119.800 -0.061 0.000 2.435 147 Q HA 0.348 4.687 4.340 -0.002 0.000 0.282 147 Q C -1.728 174.144 176.000 -0.214 0.000 1.020 147 Q CA -1.197 54.519 55.803 -0.146 0.000 0.820 147 Q CB 2.113 30.775 28.738 -0.128 0.000 1.436 147 Q HN 0.402 nan 8.270 nan 0.000 0.395 148 K N 0.907 121.094 120.400 -0.355 0.000 2.207 148 K HA 0.512 4.831 4.320 -0.002 0.000 0.255 148 K C -1.327 174.944 176.600 -0.549 0.000 0.941 148 K CA -0.443 55.663 56.287 -0.301 0.000 0.825 148 K CB 1.221 33.619 32.500 -0.170 0.000 1.119 148 K HN 0.653 nan 8.250 nan 0.000 0.430 149 H N 0.101 119.138 119.070 -0.056 0.000 2.985 149 H HA 0.189 4.744 4.556 -0.002 0.000 0.360 149 H C -0.545 174.731 175.328 -0.087 0.000 1.221 149 H CA -0.651 55.353 56.048 -0.072 0.000 1.121 149 H CB 1.836 31.546 29.762 -0.086 0.000 1.854 149 H HN 0.798 nan 8.280 nan 0.000 0.551 150 T N -0.933 113.649 114.554 0.045 0.000 2.898 150 T HA 0.461 4.809 4.350 -0.002 0.000 0.301 150 T C 0.722 175.332 174.700 -0.150 0.000 1.049 150 T CA -0.619 61.453 62.100 -0.045 0.000 1.095 150 T CB 0.618 69.456 68.868 -0.050 0.000 0.976 150 T HN 0.674 nan 8.240 nan 0.000 0.539 151 A N 1.337 124.049 122.820 -0.181 0.000 2.567 151 A HA 0.477 4.796 4.320 -0.002 0.000 0.240 151 A C 1.702 178.723 177.584 -0.937 0.000 1.053 151 A CA 0.189 51.995 52.037 -0.386 0.000 0.755 151 A CB -1.396 17.538 19.000 -0.110 0.000 0.978 151 A HN 2.415 nan 8.150 nan 0.000 0.507 152 G N 1.976 109.806 108.800 -1.616 0.000 2.148 152 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.254 152 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.254 152 G C 0.485 174.981 174.900 -0.674 0.000 0.981 152 G CA 0.395 44.387 45.100 -1.847 0.000 0.670 152 G HN 1.227 nan 8.290 nan 0.000 0.528 153 S N 0.322 115.742 115.700 -0.468 0.000 2.552 153 S HA 0.330 4.799 4.470 -0.002 0.000 0.289 153 S C 0.539 175.005 174.600 -0.224 0.000 1.304 153 S CA 0.273 58.309 58.200 -0.275 0.000 1.063 153 S CB 0.811 63.863 63.200 -0.247 0.000 0.848 153 S HN 0.498 nan 8.310 nan 0.000 0.499 154 Q N 2.494 122.198 119.800 -0.161 0.000 2.400 154 Q HA 0.422 4.761 4.340 -0.002 0.000 0.255 154 Q C -0.953 174.929 176.000 -0.196 0.000 1.008 154 Q CA -0.185 55.535 55.803 -0.138 0.000 0.841 154 Q CB 0.888 29.617 28.738 -0.015 0.000 1.220 154 Q HN 0.524 nan 8.270 nan 0.000 0.474 155 L N 2.151 123.233 121.223 -0.235 0.000 2.309 155 L HA 0.555 4.894 4.340 -0.002 0.000 0.282 155 L C 0.067 176.803 176.870 -0.224 0.000 1.036 155 L CA -0.741 53.954 54.840 -0.242 0.000 0.806 155 L CB 1.415 43.325 42.059 -0.249 0.000 1.220 155 L HN 0.411 nan 8.230 nan 0.000 0.429 156 R N 3.515 123.898 120.500 -0.196 0.000 2.229 156 R HA 0.531 4.870 4.340 -0.002 0.000 0.328 156 R C -1.318 174.885 176.300 -0.161 0.000 1.009 156 R CA -0.567 55.417 56.100 -0.193 0.000 0.864 156 R CB 0.755 30.944 30.300 -0.186 0.000 1.085 156 R HN 0.613 nan 8.270 nan 0.000 0.453 157 L N 3.890 125.016 121.223 -0.161 0.000 2.262 157 L HA 0.313 4.652 4.340 -0.002 0.000 0.288 157 L C -0.031 176.774 176.870 -0.108 0.000 1.035 157 L CA -0.502 54.263 54.840 -0.125 0.000 0.820 157 L CB 1.741 43.723 42.059 -0.128 0.000 1.204 157 L HN 0.673 nan 8.230 nan 0.000 0.424 158 S N 3.769 119.417 115.700 -0.087 0.000 2.632 158 S HA 0.325 4.794 4.470 -0.002 0.000 0.267 158 S C -2.312 172.267 174.600 -0.035 0.000 1.276 158 S CA -1.089 57.074 58.200 -0.061 0.000 0.998 158 S CB 0.731 63.900 63.200 -0.051 0.000 0.953 158 S HN 0.377 nan 8.310 nan 0.000 0.547 159 P HA 0.138 nan 4.420 nan 0.000 0.261 159 P C 0.873 178.169 177.300 -0.007 0.000 1.183 159 P CA 1.258 64.362 63.100 0.006 0.000 0.761 159 P CB 0.030 31.752 31.700 0.038 0.000 0.785 160 G N 2.136 110.927 108.800 -0.015 0.000 2.254 160 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.225 160 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.225 160 G C 0.032 174.913 174.900 -0.032 0.000 1.003 160 G CA -0.379 44.708 45.100 -0.021 0.000 0.622 160 G HN 0.534 nan 8.290 nan 0.000 0.507 161 E N 0.832 121.008 120.200 -0.040 0.000 2.283 161 E HA 0.591 4.939 4.350 -0.002 0.000 0.271 161 E C 0.117 176.680 176.600 -0.061 0.000 1.031 161 E CA 0.254 56.624 56.400 -0.049 0.000 0.868 161 E CB 1.528 31.195 29.700 -0.056 0.000 1.094 161 E HN 0.597 nan 8.360 nan 0.000 0.401 162 S N 1.664 117.328 115.700 -0.060 0.000 2.556 162 S HA 0.627 5.096 4.470 -0.002 0.000 0.271 162 S C -0.892 173.669 174.600 -0.065 0.000 1.135 162 S CA -0.918 57.242 58.200 -0.068 0.000 0.858 162 S CB 1.258 64.423 63.200 -0.058 0.000 1.114 162 S HN 0.520 nan 8.310 nan 0.000 0.468 163 I N 1.336 121.861 120.570 -0.076 0.000 2.545 163 I HA 0.575 4.744 4.170 -0.002 0.000 0.292 163 I C -0.844 175.234 176.117 -0.066 0.000 1.040 163 I CA -0.807 60.453 61.300 -0.067 0.000 1.068 163 I CB 1.624 39.578 38.000 -0.078 0.000 1.251 163 I HN 1.050 nan 8.210 nan 0.000 0.424 164 C N 8.328 127.599 119.300 -0.049 0.000 2.325 164 C HA 0.519 4.977 4.460 -0.002 0.000 0.347 164 C C -0.214 174.746 174.990 -0.049 0.000 1.263 164 C CA -0.617 58.375 59.018 -0.043 0.000 1.806 164 C CB -0.838 26.886 27.740 -0.027 0.000 2.405 164 C HN 0.641 nan 8.230 nan 0.000 0.537 165 L N 8.930 130.113 121.223 -0.066 0.000 2.277 165 L HA 0.392 4.731 4.340 -0.002 0.000 0.284 165 L C -2.051 174.808 176.870 -0.018 0.000 1.028 165 L CA -1.560 53.233 54.840 -0.078 0.000 0.835 165 L CB 1.075 42.995 42.059 -0.232 0.000 1.215 165 L HN 0.469 nan 8.230 nan 0.000 0.425 166 P HA 0.193 nan 4.420 nan 0.000 0.272 166 P C -2.494 174.832 177.300 0.043 0.000 1.230 166 P CA -1.364 61.748 63.100 0.019 0.000 0.788 166 P CB -0.164 31.537 31.700 0.002 0.000 0.949 167 P HA 0.062 nan 4.420 nan 0.000 0.265 167 P C 0.981 178.248 177.300 -0.055 0.000 1.193 167 P CA 1.253 64.403 63.100 0.083 0.000 0.765 167 P CB -0.028 31.736 31.700 0.107 0.000 0.823 168 G N 1.466 110.158 108.800 -0.180 0.000 2.195 168 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.246 168 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.246 168 G C -0.213 174.366 174.900 -0.536 0.000 0.984 168 G CA -0.173 44.526 45.100 -0.669 0.000 0.633 168 G HN 0.592 nan 8.290 nan 0.000 0.525 169 L N 1.945 123.070 121.223 -0.163 0.000 2.278 169 L HA 0.649 4.987 4.340 -0.002 0.000 0.287 169 L C 0.384 177.340 176.870 0.144 0.000 1.072 169 L CA -1.228 53.605 54.840 -0.011 0.000 0.819 169 L CB -0.103 41.984 42.059 0.046 0.000 1.176 169 L HN 0.198 nan 8.230 nan 0.000 0.435 170 Y N 5.796 126.188 120.300 0.153 0.000 2.620 170 Y HA 0.196 4.744 4.550 -0.002 0.000 0.330 170 Y C 0.510 176.498 175.900 0.147 0.000 1.186 170 Y CA 0.143 58.317 58.100 0.124 0.000 1.467 170 Y CB 0.231 38.796 38.460 0.174 0.000 1.262 170 Y HN 0.618 nan 8.280 nan 0.000 0.550 171 H N 0.482 119.596 119.070 0.073 0.000 2.894 171 H HA 0.577 5.132 4.556 -0.002 0.000 0.367 171 H C -1.597 173.705 175.328 -0.043 0.000 1.144 171 H CA -1.100 54.961 56.048 0.022 0.000 1.180 171 H CB 1.805 31.570 29.762 0.006 0.000 1.758 171 H HN 0.467 nan 8.280 nan 0.000 0.541 172 S N 2.280 118.077 115.700 0.161 0.000 2.541 172 S HA 0.719 5.188 4.470 -0.002 0.000 0.280 172 S C -1.495 173.223 174.600 0.197 0.000 1.112 172 S CA -0.703 57.566 58.200 0.114 0.000 0.925 172 S CB 0.768 64.110 63.200 0.236 0.000 1.067 172 S HN 0.546 nan 8.310 nan 0.000 0.479 173 F N 0.926 121.009 119.950 0.221 0.000 2.626 173 F HA 1.003 5.529 4.527 -0.002 0.000 0.311 173 F C -1.394 174.562 175.800 0.260 0.000 1.088 173 F CA -1.294 56.711 58.000 0.008 0.000 0.949 173 F CB 0.483 39.468 39.000 -0.025 0.000 1.322 173 F HN 0.775 nan 8.300 nan 0.000 0.461 174 W N 0.343 121.832 121.300 0.314 0.000 3.146 174 W HA 0.857 5.516 4.660 -0.002 0.000 0.319 174 W C -1.751 174.860 176.519 0.154 0.000 1.258 174 W CA -2.119 55.335 57.345 0.181 0.000 1.189 174 W CB 0.945 30.431 29.460 0.045 0.000 1.412 174 W HN 0.832 nan 8.180 nan 0.000 0.567 175 A N 1.693 124.710 122.820 0.329 0.000 2.409 175 A HA 0.327 4.646 4.320 -0.002 0.000 0.267 175 A C 0.117 177.887 177.584 0.309 0.000 1.127 175 A CA -0.364 51.805 52.037 0.220 0.000 0.795 175 A CB 0.285 19.398 19.000 0.189 0.000 1.061 175 A HN 0.711 nan 8.150 nan 0.000 0.502 176 E N 2.431 122.759 120.200 0.213 0.000 2.493 176 E HA 0.247 4.596 4.350 -0.002 0.000 0.255 176 E C 0.577 177.416 176.600 0.399 0.000 0.999 176 E CA 0.003 56.567 56.400 0.274 0.000 0.934 176 E CB 0.326 30.021 29.700 -0.009 0.000 0.940 176 E HN 0.788 nan 8.360 nan 0.000 0.473 177 A N 3.970 127.005 122.820 0.358 0.000 2.561 177 A HA 0.304 4.623 4.320 -0.002 0.000 0.251 177 A C 1.302 179.040 177.584 0.256 0.000 1.062 177 A CA 0.755 52.939 52.037 0.245 0.000 0.761 177 A CB -0.483 18.605 19.000 0.148 0.000 0.986 177 A HN 1.049 nan 8.150 nan 0.000 0.510 178 G N 1.310 110.195 108.800 0.140 0.000 2.195 178 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.246 178 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.246 178 G C 0.419 175.236 174.900 -0.139 0.000 0.984 178 G CA 0.640 45.722 45.100 -0.030 0.000 0.633 178 G HN 0.765 nan 8.290 nan 0.000 0.525 179 F N 1.582 121.576 119.950 0.072 0.000 2.749 179 F HA 0.477 5.003 4.527 -0.002 0.000 0.300 179 F C 1.719 177.575 175.800 0.094 0.000 1.103 179 F CA 1.237 59.283 58.000 0.076 0.000 1.342 179 F CB 0.877 39.920 39.000 0.072 0.000 1.098 179 F HN 0.859 nan 8.300 nan 0.000 0.586 180 G N 0.348 109.286 108.800 0.230 0.000 2.612 180 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 180 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 180 G C -1.356 173.666 174.900 0.204 0.000 1.274 180 G CA -1.367 43.851 45.100 0.197 0.000 0.849 180 G HN -0.070 nan 8.290 nan 0.000 0.595 181 D N -0.934 119.574 120.400 0.181 0.000 2.419 181 D HA 0.395 5.034 4.640 -0.002 0.000 0.236 181 D C 0.680 177.128 176.300 0.247 0.000 1.165 181 D CA 0.383 54.454 54.000 0.118 0.000 0.882 181 D CB 1.358 42.089 40.800 -0.115 0.000 1.201 181 D HN 0.537 nan 8.370 nan 0.000 0.443 182 V N 2.173 122.221 119.914 0.223 0.000 2.555 182 V HA 0.228 4.347 4.120 -0.002 0.000 0.302 182 V C -0.176 176.130 176.094 0.354 0.000 1.038 182 V CA -1.017 61.443 62.300 0.265 0.000 0.887 182 V CB 1.797 33.712 31.823 0.153 0.000 0.991 182 V HN 0.321 nan 8.190 nan 0.000 0.434 183 L N 6.460 127.861 121.223 0.298 0.000 2.283 183 L HA 0.531 4.870 4.340 -0.002 0.000 0.287 183 L C -0.391 176.541 176.870 0.104 0.000 1.073 183 L CA 0.500 55.480 54.840 0.234 0.000 0.822 183 L CB 1.017 42.960 42.059 -0.192 0.000 1.186 183 L HN 0.467 nan 8.230 nan 0.000 0.436 184 V N 5.269 125.267 119.914 0.141 0.000 2.398 184 V HA 0.691 4.809 4.120 -0.002 0.000 0.286 184 V C 0.753 176.860 176.094 0.022 0.000 1.026 184 V CA -0.353 61.965 62.300 0.030 0.000 0.868 184 V CB 1.235 33.042 31.823 -0.026 0.000 0.982 184 V HN 0.891 nan 8.190 nan 0.000 0.443 185 G N 2.969 111.752 108.800 -0.028 0.000 2.389 185 G HA2 0.626 4.585 3.960 -0.002 0.000 0.317 185 G HA3 0.626 4.585 3.960 -0.002 0.000 0.317 185 G C -0.848 174.040 174.900 -0.020 0.000 1.137 185 G CA -0.312 44.774 45.100 -0.024 0.000 0.870 185 G HN 0.700 nan 8.290 nan 0.000 0.496 186 E N 0.840 121.047 120.200 0.012 0.000 2.241 186 E HA 0.481 4.830 4.350 -0.002 0.000 0.263 186 E C -1.453 175.162 176.600 0.025 0.000 0.882 186 E CA -0.566 55.846 56.400 0.020 0.000 0.769 186 E CB 2.135 31.873 29.700 0.063 0.000 1.185 186 E HN 0.221 nan 8.360 nan 0.000 0.415 187 V N 3.748 123.669 119.914 0.012 0.000 2.487 187 V HA 0.552 4.671 4.120 -0.002 0.000 0.298 187 V C -0.302 175.809 176.094 0.029 0.000 1.028 187 V CA -0.355 61.959 62.300 0.023 0.000 0.860 187 V CB 1.382 33.203 31.823 -0.003 0.000 0.991 187 V HN 0.795 nan 8.190 nan 0.000 0.427 188 S N 2.533 118.267 115.700 0.058 0.000 2.656 188 S HA 0.711 5.180 4.470 -0.002 0.000 0.273 188 S C -0.183 174.469 174.600 0.087 0.000 1.168 188 S CA -0.232 58.000 58.200 0.053 0.000 0.817 188 S CB 1.661 64.879 63.200 0.030 0.000 1.146 188 S HN 1.008 nan 8.310 nan 0.000 0.475 189 S N 0.388 116.131 115.700 0.071 0.000 2.633 189 S HA 0.521 4.990 4.470 -0.002 0.000 0.257 189 S C 0.803 175.440 174.600 0.063 0.000 1.265 189 S CA -0.245 58.004 58.200 0.082 0.000 0.980 189 S CB -0.490 62.754 63.200 0.073 0.000 1.017 189 S HN 1.956 nan 8.310 nan 0.000 0.577 190 V N 0.118 120.065 119.914 0.054 0.000 2.720 190 V HA 0.188 4.307 4.120 -0.002 0.000 0.307 190 V C 0.463 176.583 176.094 0.043 0.000 1.071 190 V CA -0.488 61.835 62.300 0.039 0.000 1.199 190 V CB -0.463 31.381 31.823 0.036 0.000 0.900 190 V HN 0.906 nan 8.190 nan 0.000 0.494 191 N N 2.856 121.578 118.700 0.036 0.000 2.426 191 N HA 0.247 4.985 4.740 -0.002 0.000 0.275 191 N C -1.364 174.186 175.510 0.066 0.000 1.019 191 N CA -0.363 52.709 53.050 0.038 0.000 0.941 191 N CB 1.602 40.110 38.487 0.034 0.000 1.123 191 N HN 0.976 nan 8.380 nan 0.000 0.486 192 D N 2.877 123.335 120.400 0.096 0.000 2.363 192 D HA 0.202 4.841 4.640 -0.002 0.000 0.258 192 D C -0.211 176.171 176.300 0.136 0.000 1.259 192 D CA -0.381 53.695 54.000 0.128 0.000 0.921 192 D CB 0.602 41.510 40.800 0.181 0.000 1.201 192 D HN 0.392 nan 8.370 nan 0.000 0.524 193 D N 1.586 122.045 120.400 0.098 0.000 2.348 193 D HA -0.092 4.547 4.640 -0.002 0.000 0.216 193 D C 0.745 177.072 176.300 0.046 0.000 0.970 193 D CA 0.458 54.520 54.000 0.103 0.000 0.889 193 D CB 0.545 41.399 40.800 0.090 0.000 0.912 193 D HN 0.472 nan 8.370 nan 0.000 0.524 194 D N -0.169 120.201 120.400 -0.050 0.000 2.144 194 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 194 D C 1.526 177.553 176.300 -0.455 0.000 0.978 194 D CA 1.098 54.915 54.000 -0.306 0.000 0.833 194 D CB 0.104 40.617 40.800 -0.478 0.000 0.961 194 D HN 0.469 nan 8.370 nan 0.000 0.470 195 H N -1.906 117.256 119.070 0.153 0.000 3.643 195 H HA 0.115 4.670 4.556 -0.002 0.000 0.256 195 H C 0.399 175.897 175.328 0.283 0.000 1.107 195 H CA 0.020 56.172 56.048 0.174 0.000 1.175 195 H CB 0.851 30.683 29.762 0.116 0.000 1.519 195 H HN -0.000 nan 8.280 nan 0.000 0.565 196 D N 0.992 121.627 120.400 0.392 0.000 2.340 196 D HA 0.016 4.655 4.640 -0.002 0.000 0.217 196 D C -0.310 176.267 176.300 0.462 0.000 1.081 196 D CA 0.060 54.349 54.000 0.482 0.000 0.842 196 D CB 0.244 41.261 40.800 0.362 0.000 0.934 196 D HN 0.084 nan 8.370 nan 0.000 0.511 197 N N 0.177 119.077 118.700 0.332 0.000 2.408 197 N HA 0.169 4.908 4.740 -0.002 0.000 0.280 197 N C -1.222 174.269 175.510 -0.032 0.000 1.002 197 N CA -0.428 52.668 53.050 0.077 0.000 0.907 197 N CB 1.296 39.827 38.487 0.074 0.000 1.161 197 N HN 0.157 nan 8.380 nan 0.000 0.488 198 H N 1.727 120.426 119.070 -0.619 0.000 2.708 198 H HA 0.391 4.946 4.556 -0.002 0.000 0.320 198 H C -1.075 173.867 175.328 -0.643 0.000 0.991 198 H CA -0.499 55.153 56.048 -0.660 0.000 1.243 198 H CB 0.144 29.126 29.762 -1.301 0.000 1.446 198 H HN 0.319 nan 8.280 nan 0.000 0.502 199 F N 5.005 124.608 119.950 -0.578 0.000 2.396 199 F HA 0.067 4.593 4.527 -0.002 0.000 0.343 199 F C 1.243 176.801 175.800 -0.404 0.000 1.104 199 F CA -0.635 57.159 58.000 -0.343 0.000 1.161 199 F CB 1.010 39.865 39.000 -0.243 0.000 1.146 199 F HN 0.524 nan 8.300 nan 0.000 0.522 200 L N 1.865 123.070 121.223 -0.031 0.000 2.012 200 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 200 L C 0.731 177.541 176.870 -0.100 0.000 1.073 200 L CA 2.024 56.791 54.840 -0.121 0.000 0.748 200 L CB -0.459 41.342 42.059 -0.429 0.000 0.891 200 L HN 0.571 nan 8.230 nan 0.000 0.431 201 Q N 0.927 120.673 119.800 -0.091 0.000 2.398 201 Q HA 0.301 4.640 4.340 -0.002 0.000 0.251 201 Q C -2.187 173.759 176.000 -0.090 0.000 0.999 201 Q CA -2.120 53.627 55.803 -0.094 0.000 0.874 201 Q CB 0.866 29.530 28.738 -0.122 0.000 1.215 201 Q HN 0.178 nan 8.270 nan 0.000 0.470 202 P HA -0.091 nan 4.420 nan 0.000 0.265 202 P C -0.831 176.395 177.300 -0.124 0.000 1.187 202 P CA 0.001 63.050 63.100 -0.085 0.000 0.766 202 P CB 0.555 32.232 31.700 -0.039 0.000 0.820 209 I N 2.612 123.146 120.570 -0.059 0.000 2.315 209 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 209 I C -0.128 175.957 176.117 -0.053 0.000 1.006 209 I CA -0.350 60.912 61.300 -0.063 0.000 1.265 209 I CB 1.008 38.966 38.000 -0.071 0.000 1.387 209 I HN 0.548 nan 8.210 nan 0.000 0.475 210 D N 6.486 126.856 120.400 -0.051 0.000 2.339 210 D HA 0.084 4.722 4.640 -0.002 0.000 0.241 210 D C -0.019 176.255 176.300 -0.043 0.000 1.183 210 D CA -0.147 53.828 54.000 -0.043 0.000 0.859 210 D CB 0.858 41.635 40.800 -0.040 0.000 1.067 210 D HN 0.260 nan 8.370 nan 0.000 0.484 211 E N 3.649 123.827 120.200 -0.037 0.000 1.972 211 E HA 0.022 4.371 4.350 -0.002 0.000 0.292 211 E C 0.432 177.015 176.600 -0.029 0.000 1.193 211 E CA -0.117 56.262 56.400 -0.034 0.000 1.228 211 E CB 0.313 29.995 29.700 -0.029 0.000 1.167 211 E HN 0.566 nan 8.360 nan 0.000 0.479 212 D N 1.016 121.397 120.400 -0.031 0.000 2.323 212 D HA -0.124 4.515 4.640 -0.002 0.000 0.209 212 D C 0.447 176.733 176.300 -0.024 0.000 0.973 212 D CA 0.524 54.508 54.000 -0.027 0.000 0.874 212 D CB 0.343 41.126 40.800 -0.029 0.000 0.930 212 D HN 0.525 nan 8.370 nan 0.000 0.521 213 E N -0.704 119.481 120.200 -0.026 0.000 2.433 213 E HA 0.540 4.889 4.350 -0.002 0.000 0.278 213 E C -3.112 173.477 176.600 -0.019 0.000 0.976 213 E CA -2.305 54.082 56.400 -0.021 0.000 0.793 213 E CB 1.088 30.774 29.700 -0.022 0.000 1.311 213 E HN -0.280 nan 8.360 nan 0.000 0.460 214 P HA 0.100 nan 4.420 nan 0.000 0.265 214 P C -0.822 176.474 177.300 -0.005 0.000 1.193 214 P CA 0.069 63.166 63.100 -0.004 0.000 0.765 214 P CB 0.621 32.323 31.700 0.004 0.000 0.823 215 A N 3.424 126.244 122.820 0.000 0.000 2.488 215 A HA 0.034 4.353 4.320 -0.002 0.000 0.249 215 A C 1.146 178.746 177.584 0.027 0.000 1.083 215 A CA 0.084 52.122 52.037 0.001 0.000 0.768 215 A CB -0.054 18.948 19.000 0.004 0.000 1.017 215 A HN 0.615 nan 8.150 nan 0.000 0.496 216 Q N 1.075 120.882 119.800 0.012 0.000 2.212 216 Q HA 0.229 4.567 4.340 -0.002 0.000 0.199 216 Q C -0.234 175.824 176.000 0.096 0.000 0.950 216 Q CA 0.783 56.607 55.803 0.036 0.000 0.863 216 Q CB 0.053 28.787 28.738 -0.006 0.000 0.944 216 Q HN 0.770 nan 8.270 nan 0.000 0.465 217 L N -0.845 120.427 121.223 0.083 0.000 2.341 217 L HA 0.523 4.862 4.340 -0.002 0.000 0.254 217 L C -0.962 176.008 176.870 0.167 0.000 1.040 217 L CA -1.203 53.753 54.840 0.192 0.000 0.837 217 L CB 2.148 44.258 42.059 0.086 0.000 1.425 217 L HN -0.278 nan 8.230 nan 0.000 0.414 218 V N 1.923 122.000 119.914 0.271 0.000 2.435 218 V HA 0.436 4.555 4.120 -0.002 0.000 0.290 218 V C 0.086 176.184 176.094 0.006 0.000 1.030 218 V CA -0.532 61.778 62.300 0.015 0.000 0.881 218 V CB 1.749 33.391 31.823 -0.301 0.000 0.983 218 V HN 0.437 nan 8.190 nan 0.000 0.445 219 L N 3.616 124.757 121.223 -0.137 0.000 2.421 219 L HA 0.259 4.598 4.340 -0.002 0.000 0.263 219 L C 1.665 178.251 176.870 -0.472 0.000 1.122 219 L CA -0.554 54.208 54.840 -0.131 0.000 0.804 219 L CB 0.940 42.939 42.059 -0.100 0.000 1.150 219 L HN 0.990 nan 8.230 nan 0.000 0.457 220 C N -1.507 117.583 119.300 -0.349 0.000 2.472 220 C HA 0.024 4.483 4.460 -0.002 0.000 0.278 220 C C 1.431 176.149 174.990 -0.453 0.000 1.447 220 C CA -0.093 58.615 59.018 -0.516 0.000 1.773 220 C CB -1.628 26.055 27.740 -0.094 0.000 1.793 220 C HN 0.898 nan 8.230 nan 0.000 0.544 221 N N 1.605 120.117 118.700 -0.314 0.000 2.322 221 N HA 0.042 4.780 4.740 -0.002 0.000 0.194 221 N C 0.824 176.197 175.510 -0.228 0.000 1.126 221 N CA 0.469 53.398 53.050 -0.201 0.000 0.845 221 N CB -0.025 38.388 38.487 -0.124 0.000 0.976 221 N HN 0.842 nan 8.380 nan 0.000 0.475 222 E N -0.543 119.429 120.200 -0.381 0.000 2.995 222 E HA 0.062 4.411 4.350 -0.002 0.000 0.203 222 E C -0.701 175.721 176.600 -0.298 0.000 0.980 222 E CA -0.516 55.713 56.400 -0.286 0.000 1.172 222 E CB -0.119 29.444 29.700 -0.230 0.000 1.088 222 E HN 0.298 nan 8.360 nan 0.000 0.463 223 Y N 0.000 120.197 120.300 -0.171 0.000 2.660 223 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 223 Y CA 0.000 57.947 58.100 -0.255 0.000 1.940 223 Y CB 0.000 38.385 38.460 -0.126 0.000 1.050 223 Y HN 0.000 nan 8.280 nan 0.000 0.758