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 1yad_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELHAITDDS KPVEELARII ITIQNEVDFI HIRERSKSAA DILKLLDLIF DATA SEQUENCE EGGIDKRKLV MNGRVDIALF STIHRVQLPS GSFSPKQIRA RFPHLHIGRS DATA SEQUENCE VHSLEEAVQA EKEDADYVLF GHVFXXXXXX XLEGRGVSLL SDIKQRISIP DATA SEQUENCE VIAIGGMTPD RLRDVKQAGA DGIAVMSGIF SSAEPLEAAR RYSRKLKEMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 E N 2.084 122.372 120.200 0.147 0.000 2.390 2 E HA 0.467 4.817 4.350 -0.000 0.000 0.261 2 E C -1.084 175.660 176.600 0.240 0.000 1.076 2 E CA -0.592 55.931 56.400 0.205 0.000 0.905 2 E CB 1.443 31.363 29.700 0.368 0.000 0.984 2 E HN 0.351 nan 8.360 nan 0.000 0.427 3 L N 2.733 124.077 121.223 0.203 0.000 2.343 3 L HA 0.241 4.581 4.340 -0.000 0.000 0.278 3 L C -1.353 175.638 176.870 0.202 0.000 0.996 3 L CA -0.304 54.637 54.840 0.169 0.000 0.831 3 L CB 0.930 43.026 42.059 0.062 0.000 1.232 3 L HN 0.514 nan 8.230 nan 0.000 0.413 4 H N 4.338 123.442 119.070 0.055 0.000 2.476 4 H HA 0.694 5.250 4.556 -0.000 0.000 0.328 4 H C -0.561 174.766 175.328 -0.001 0.000 1.073 4 H CA -0.815 55.291 56.048 0.096 0.000 1.229 4 H CB 1.863 31.642 29.762 0.028 0.000 1.432 4 H HN 0.810 nan 8.280 nan 0.000 0.477 5 A N 4.894 127.821 122.820 0.178 0.000 2.290 5 A HA 0.432 4.752 4.320 -0.000 0.000 0.310 5 A C -0.258 177.479 177.584 0.256 0.000 1.202 5 A CA -0.613 51.539 52.037 0.192 0.000 0.837 5 A CB 0.367 19.489 19.000 0.203 0.000 1.139 5 A HN 0.516 nan 8.150 nan 0.000 0.509 6 I N 3.033 123.737 120.570 0.224 0.000 2.389 6 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 6 I C 1.012 177.049 176.117 -0.133 0.000 0.999 6 I CA -0.146 61.192 61.300 0.063 0.000 1.129 6 I CB 0.954 38.929 38.000 -0.041 0.000 1.288 6 I HN 0.801 nan 8.210 nan 0.000 0.444 7 T N 1.119 115.452 114.554 -0.368 0.000 2.903 7 T HA 0.060 4.410 4.350 -0.000 0.000 0.314 7 T C 0.703 175.088 174.700 -0.525 0.000 1.078 7 T CA -0.397 61.174 62.100 -0.882 0.000 1.114 7 T CB 0.801 69.357 68.868 -0.521 0.000 0.987 7 T HN 0.647 nan 8.240 nan 0.000 0.548 8 D N -0.682 119.396 120.400 -0.536 0.000 2.340 8 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 8 D C 0.446 176.670 176.300 -0.127 0.000 1.081 8 D CA -0.257 53.612 54.000 -0.218 0.000 0.842 8 D CB -0.590 40.150 40.800 -0.100 0.000 0.934 8 D HN 0.702 nan 8.370 nan 0.000 0.511 9 D N 0.145 120.462 120.400 -0.139 0.000 2.686 9 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 9 D C 0.156 176.425 176.300 -0.052 0.000 1.160 9 D CA 1.251 55.203 54.000 -0.081 0.000 0.645 9 D CB -1.276 39.489 40.800 -0.058 0.000 1.039 9 D HN 0.318 nan 8.370 nan 0.000 0.423 10 S N -2.209 113.462 115.700 -0.049 0.000 2.760 10 S HA 0.191 4.661 4.470 -0.000 0.000 0.263 10 S C 0.417 175.010 174.600 -0.011 0.000 1.007 10 S CA -0.652 57.536 58.200 -0.021 0.000 1.358 10 S CB 0.506 63.701 63.200 -0.008 0.000 1.228 10 S HN 0.218 nan 8.310 nan 0.000 0.684 11 K N 1.694 122.083 120.400 -0.017 0.000 2.221 11 K HA 0.668 4.988 4.320 -0.000 0.000 0.243 11 K C -3.141 173.455 176.600 -0.008 0.000 0.968 11 K CA -2.368 53.918 56.287 -0.001 0.000 0.846 11 K CB 1.037 33.548 32.500 0.019 0.000 1.141 11 K HN -0.002 nan 8.250 nan 0.000 0.434 12 P HA -0.075 nan 4.420 nan 0.000 0.272 12 P C 0.976 178.272 177.300 -0.007 0.000 1.223 12 P CA -0.411 62.687 63.100 -0.005 0.000 0.784 12 P CB 0.608 32.308 31.700 0.001 0.000 0.923 13 V N 0.326 120.231 119.914 -0.015 0.000 2.324 13 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 13 V C 1.592 177.679 176.094 -0.011 0.000 1.060 13 V CA 1.943 64.230 62.300 -0.021 0.000 1.042 13 V CB -1.493 30.312 31.823 -0.030 0.000 0.650 13 V HN 0.341 nan 8.190 nan 0.000 0.450 14 E N 0.807 121.004 120.200 -0.005 0.000 2.058 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 14 E C 2.282 178.890 176.600 0.014 0.000 0.997 14 E CA 1.878 58.279 56.400 0.002 0.000 0.801 14 E CB -0.449 29.252 29.700 0.003 0.000 0.746 14 E HN 0.867 nan 8.360 nan 0.000 0.450 15 E N 0.134 120.345 120.200 0.019 0.000 2.051 15 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 15 E C 2.018 178.650 176.600 0.054 0.000 0.991 15 E CA 0.841 57.261 56.400 0.033 0.000 0.799 15 E CB -0.074 29.646 29.700 0.033 0.000 0.748 15 E HN 0.170 nan 8.360 nan 0.000 0.449 16 L N 0.994 122.247 121.223 0.049 0.000 2.046 16 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 16 L C 2.284 179.204 176.870 0.083 0.000 1.077 16 L CA 2.171 57.055 54.840 0.075 0.000 0.747 16 L CB -0.771 41.294 42.059 0.010 0.000 0.896 16 L HN 0.182 nan 8.230 nan 0.000 0.432 17 A N -0.230 122.613 122.820 0.038 0.000 1.908 17 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 17 A C 2.381 179.993 177.584 0.047 0.000 1.181 17 A CA 1.885 53.939 52.037 0.029 0.000 0.627 17 A CB -0.544 18.456 19.000 0.000 0.000 0.818 17 A HN 0.539 nan 8.150 nan 0.000 0.445 18 R N -0.495 120.031 120.500 0.044 0.000 2.073 18 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 18 R C 2.035 178.364 176.300 0.049 0.000 1.134 18 R CA 1.607 57.731 56.100 0.040 0.000 0.952 18 R CB -0.591 29.727 30.300 0.031 0.000 0.850 18 R HN 0.572 nan 8.270 nan 0.000 0.433 19 I N 0.905 121.521 120.570 0.076 0.000 2.226 19 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 19 I C 2.405 178.569 176.117 0.077 0.000 1.100 19 I CA 1.388 62.731 61.300 0.072 0.000 1.374 19 I CB -0.331 37.755 38.000 0.143 0.000 1.057 19 I HN 0.117 nan 8.210 nan 0.000 0.413 20 I N 0.552 121.214 120.570 0.153 0.000 2.163 20 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 20 I C 2.477 178.639 176.117 0.075 0.000 1.085 20 I CA 1.343 62.733 61.300 0.149 0.000 1.347 20 I CB -0.306 37.782 38.000 0.148 0.000 1.044 20 I HN 0.184 nan 8.210 nan 0.000 0.408 21 I N 0.619 121.223 120.570 0.058 0.000 2.226 21 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 21 I C 2.592 178.721 176.117 0.021 0.000 1.100 21 I CA 1.813 63.137 61.300 0.039 0.000 1.374 21 I CB -1.579 36.442 38.000 0.035 0.000 1.057 21 I HN 0.264 nan 8.210 nan 0.000 0.413 22 T N 1.936 116.498 114.554 0.013 0.000 2.821 22 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 22 T C 1.784 176.471 174.700 -0.022 0.000 1.046 22 T CA 1.415 63.511 62.100 -0.006 0.000 1.139 22 T CB -0.246 68.616 68.868 -0.011 0.000 0.871 22 T HN 0.546 nan 8.240 nan 0.000 0.454 23 I N 0.541 121.090 120.570 -0.035 0.000 3.860 23 I HA 0.123 4.293 4.170 -0.000 0.000 0.319 23 I C 2.353 178.449 176.117 -0.035 0.000 1.279 23 I CA -0.011 61.256 61.300 -0.056 0.000 1.220 23 I CB -0.613 37.312 38.000 -0.125 0.000 1.027 23 I HN 0.178 nan 8.210 nan 0.000 0.428 24 Q N 2.090 121.883 119.800 -0.011 0.000 2.217 24 Q HA -0.268 4.072 4.340 -0.000 0.000 0.209 24 Q C 1.081 177.061 176.000 -0.034 0.000 0.988 24 Q CA 2.549 58.347 55.803 -0.010 0.000 0.878 24 Q CB -1.033 27.709 28.738 0.007 0.000 0.909 24 Q HN 0.678 nan 8.270 nan 0.000 0.424 25 N N -0.106 118.576 118.700 -0.032 0.000 2.463 25 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 25 N C 0.826 176.311 175.510 -0.042 0.000 1.078 25 N CA 0.434 53.461 53.050 -0.039 0.000 0.902 25 N CB 0.331 38.801 38.487 -0.028 0.000 0.970 25 N HN 0.229 nan 8.380 nan 0.000 0.451 26 E N 0.365 120.542 120.200 -0.039 0.000 2.472 26 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 26 E C 0.238 176.816 176.600 -0.037 0.000 1.033 26 E CA 0.169 56.551 56.400 -0.031 0.000 0.886 26 E CB 0.504 30.191 29.700 -0.021 0.000 0.944 26 E HN 0.212 nan 8.360 nan 0.000 0.492 27 V N -2.420 117.459 119.914 -0.059 0.000 3.074 27 V HA 0.427 4.547 4.120 -0.000 0.000 0.314 27 V C 0.491 176.488 176.094 -0.161 0.000 1.117 27 V CA -0.817 61.439 62.300 -0.074 0.000 1.014 27 V CB 2.321 34.120 31.823 -0.041 0.000 1.057 27 V HN -0.274 nan 8.190 nan 0.000 0.438 28 D N 0.408 120.664 120.400 -0.240 0.000 2.216 28 D HA 0.227 4.867 4.640 -0.000 0.000 0.208 28 D C -0.280 175.420 176.300 -1.000 0.000 0.960 28 D CA 1.681 55.335 54.000 -0.576 0.000 0.861 28 D CB 0.420 40.908 40.800 -0.519 0.000 0.985 28 D HN 0.509 nan 8.370 nan 0.000 0.493 29 F N -0.296 119.529 119.950 -0.208 0.000 2.631 29 F HA 0.469 4.996 4.527 -0.000 0.000 0.308 29 F C -0.506 175.323 175.800 0.048 0.000 1.097 29 F CA -0.927 56.989 58.000 -0.141 0.000 0.952 29 F CB 1.963 40.768 39.000 -0.324 0.000 1.307 29 F HN -0.372 nan 8.300 nan 0.000 0.450 30 I N 2.012 122.781 120.570 0.332 0.000 2.439 30 I HA 0.287 4.456 4.170 -0.000 0.000 0.285 30 I C -0.865 175.464 176.117 0.352 0.000 1.021 30 I CA -0.496 60.998 61.300 0.323 0.000 1.091 30 I CB 1.605 39.738 38.000 0.222 0.000 1.242 30 I HN 0.571 nan 8.210 nan 0.000 0.439 31 H N 6.339 125.503 119.070 0.157 0.000 2.562 31 H HA 0.367 4.923 4.556 -0.000 0.000 0.314 31 H C -0.406 174.945 175.328 0.039 0.000 1.079 31 H CA -0.945 55.169 56.048 0.110 0.000 1.349 31 H CB 1.981 31.813 29.762 0.116 0.000 1.432 31 H HN 0.281 nan 8.280 nan 0.000 0.479 32 I N 3.956 124.593 120.570 0.112 0.000 2.308 32 I HA 0.087 4.257 4.170 -0.000 0.000 0.293 32 I C 0.816 176.947 176.117 0.022 0.000 1.078 32 I CA 0.414 61.731 61.300 0.028 0.000 1.292 32 I CB 0.166 38.169 38.000 0.006 0.000 1.423 32 I HN 0.529 nan 8.210 nan 0.000 0.493 33 R N 4.800 125.291 120.500 -0.016 0.000 2.835 33 R HA 0.190 4.530 4.340 -0.000 0.000 0.290 33 R C -0.423 175.848 176.300 -0.049 0.000 1.410 33 R CA -0.234 55.858 56.100 -0.014 0.000 1.590 33 R CB 0.517 30.817 30.300 0.000 0.000 1.288 33 R HN 0.395 nan 8.270 nan 0.000 0.637 34 E N 1.911 122.083 120.200 -0.047 0.000 2.122 34 E HA 0.071 4.421 4.350 -0.000 0.000 0.288 34 E C 0.513 177.095 176.600 -0.029 0.000 1.260 34 E CA -0.160 56.209 56.400 -0.052 0.000 1.344 34 E CB 0.463 30.130 29.700 -0.056 0.000 1.337 34 E HN 0.342 nan 8.360 nan 0.000 0.484 35 R N -0.115 120.371 120.500 -0.024 0.000 2.200 35 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 35 R C 1.249 177.541 176.300 -0.013 0.000 1.127 35 R CA 0.912 57.004 56.100 -0.014 0.000 0.989 35 R CB 0.031 30.323 30.300 -0.013 0.000 0.869 35 R HN 0.026 nan 8.270 nan 0.000 0.459 36 S N -0.089 115.601 115.700 -0.018 0.000 2.556 36 S HA 0.114 4.584 4.470 -0.000 0.000 0.216 36 S C 0.226 174.819 174.600 -0.013 0.000 0.970 36 S CA 0.110 58.301 58.200 -0.014 0.000 0.912 36 S CB 0.355 63.546 63.200 -0.016 0.000 0.790 36 S HN 0.198 nan 8.310 nan 0.000 0.504 37 K N 2.297 122.687 120.400 -0.015 0.000 2.118 37 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 37 K C 0.208 176.803 176.600 -0.007 0.000 0.961 37 K CA -0.386 55.893 56.287 -0.014 0.000 0.876 37 K CB 1.314 33.801 32.500 -0.022 0.000 1.077 37 K HN 0.235 nan 8.250 nan 0.000 0.440 38 S N 0.432 116.129 115.700 -0.005 0.000 2.614 38 S HA 0.175 4.645 4.470 -0.000 0.000 0.265 38 S C 1.222 175.823 174.600 0.003 0.000 1.303 38 S CA -0.256 57.945 58.200 0.001 0.000 1.000 38 S CB 1.386 64.586 63.200 0.000 0.000 0.935 38 S HN 0.688 nan 8.310 nan 0.000 0.551 39 A N 1.529 124.357 122.820 0.013 0.000 1.933 39 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 39 A C 2.384 179.971 177.584 0.006 0.000 1.175 39 A CA 1.782 53.830 52.037 0.019 0.000 0.628 39 A CB -1.688 17.334 19.000 0.036 0.000 0.814 39 A HN 1.322 nan 8.150 nan 0.000 0.444 40 A N 0.094 122.914 122.820 0.001 0.000 1.883 40 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 40 A C 1.787 179.362 177.584 -0.014 0.000 1.186 40 A CA 1.992 54.024 52.037 -0.007 0.000 0.624 40 A CB -0.589 18.407 19.000 -0.007 0.000 0.822 40 A HN 0.455 nan 8.150 nan 0.000 0.444 41 D N -0.211 120.180 120.400 -0.015 0.000 2.144 41 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 41 D C 1.822 178.101 176.300 -0.035 0.000 0.978 41 D CA 0.916 54.902 54.000 -0.023 0.000 0.833 41 D CB -0.298 40.490 40.800 -0.020 0.000 0.961 41 D HN 0.529 nan 8.370 nan 0.000 0.470 42 I N 0.403 120.954 120.570 -0.031 0.000 2.315 42 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 42 I C 2.242 178.319 176.117 -0.066 0.000 1.117 42 I CA 0.555 61.828 61.300 -0.045 0.000 1.404 42 I CB -0.047 37.937 38.000 -0.026 0.000 1.071 42 I HN -0.029 nan 8.210 nan 0.000 0.419 43 L N 0.969 122.165 121.223 -0.044 0.000 2.141 43 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 43 L C 3.123 179.946 176.870 -0.079 0.000 1.094 43 L CA 1.548 56.358 54.840 -0.050 0.000 0.763 43 L CB -0.859 41.194 42.059 -0.011 0.000 0.908 43 L HN 0.225 nan 8.230 nan 0.000 0.437 44 K N 0.336 120.699 120.400 -0.061 0.000 2.057 44 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 44 K C 1.967 178.512 176.600 -0.093 0.000 1.050 44 K CA 1.686 57.938 56.287 -0.060 0.000 0.935 44 K CB -1.149 31.328 32.500 -0.039 0.000 0.715 44 K HN 0.213 nan 8.250 nan 0.000 0.439 45 L N 0.572 121.734 121.223 -0.101 0.000 2.012 45 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 45 L C 2.446 179.184 176.870 -0.222 0.000 1.073 45 L CA 1.672 56.440 54.840 -0.121 0.000 0.748 45 L CB -0.335 41.663 42.059 -0.100 0.000 0.891 45 L HN 0.417 nan 8.230 nan 0.000 0.431 46 L N -0.549 120.480 121.223 -0.323 0.000 2.046 46 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 46 L C 2.339 178.694 176.870 -0.859 0.000 1.077 46 L CA 1.801 56.210 54.840 -0.719 0.000 0.747 46 L CB -0.802 40.829 42.059 -0.713 0.000 0.896 46 L HN 0.413 nan 8.230 nan 0.000 0.432 47 D N 0.134 120.299 120.400 -0.392 0.000 2.123 47 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 47 D C 2.329 178.580 176.300 -0.081 0.000 0.992 47 D CA 1.107 55.021 54.000 -0.143 0.000 0.833 47 D CB 0.055 40.832 40.800 -0.038 0.000 0.954 47 D HN 0.184 nan 8.370 nan 0.000 0.455 48 L N 0.587 121.748 121.223 -0.104 0.000 2.017 48 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 48 L C 2.596 179.449 176.870 -0.028 0.000 1.073 48 L CA 1.167 55.979 54.840 -0.046 0.000 0.745 48 L CB -0.681 41.351 42.059 -0.045 0.000 0.894 48 L HN 0.332 nan 8.230 nan 0.000 0.432 49 I N -4.658 115.861 120.570 -0.086 0.000 2.546 49 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 49 I C 2.302 178.504 176.117 0.142 0.000 1.163 49 I CA 1.069 62.365 61.300 -0.005 0.000 1.457 49 I CB -0.470 37.511 38.000 -0.031 0.000 1.092 49 I HN -0.015 nan 8.210 nan 0.000 0.434 50 F N 2.228 122.185 119.950 0.012 0.000 2.146 50 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 50 F C 2.658 178.463 175.800 0.007 0.000 1.096 50 F CA 1.036 59.041 58.000 0.008 0.000 1.275 50 F CB -0.961 38.042 39.000 0.006 0.000 1.008 50 F HN 0.111 nan 8.300 nan 0.000 0.480 51 E N -0.216 120.105 120.200 0.201 0.000 2.274 51 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 51 E C 2.385 179.033 176.600 0.080 0.000 0.996 51 E CA 0.823 57.290 56.400 0.112 0.000 0.840 51 E CB -0.592 29.154 29.700 0.077 0.000 0.772 51 E HN 0.380 nan 8.360 nan 0.000 0.491 52 G N -0.186 108.664 108.800 0.082 0.000 2.920 52 G HA2 0.135 4.095 3.960 -0.000 0.000 0.208 52 G HA3 0.135 4.095 3.960 -0.000 0.000 0.208 52 G C 1.089 176.027 174.900 0.063 0.000 1.159 52 G CA 0.388 45.523 45.100 0.059 0.000 0.784 52 G HN 0.359 nan 8.290 nan 0.000 0.535 53 G N -0.439 108.409 108.800 0.081 0.000 2.157 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 53 G C 0.438 175.378 174.900 0.067 0.000 0.979 53 G CA 0.105 45.242 45.100 0.062 0.000 0.650 53 G HN 0.596 nan 8.290 nan 0.000 0.529 54 I N 1.340 121.974 120.570 0.107 0.000 3.003 54 I HA 0.300 4.470 4.170 -0.000 0.000 0.294 54 I C 0.471 176.638 176.117 0.083 0.000 1.237 54 I CA -0.483 60.882 61.300 0.107 0.000 1.417 54 I CB 0.674 38.772 38.000 0.163 0.000 1.340 54 I HN 0.181 nan 8.210 nan 0.000 0.594 55 D N 6.165 126.595 120.400 0.051 0.000 2.393 55 D HA 0.118 4.758 4.640 -0.000 0.000 0.232 55 D C 0.827 177.150 176.300 0.038 0.000 1.192 55 D CA -0.002 54.009 54.000 0.019 0.000 0.882 55 D CB 0.578 41.375 40.800 -0.006 0.000 1.038 55 D HN 0.475 nan 8.370 nan 0.000 0.499 56 K N 2.380 122.788 120.400 0.013 0.000 2.218 56 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 56 K C 1.623 178.245 176.600 0.038 0.000 1.046 56 K CA 0.918 57.218 56.287 0.021 0.000 0.933 56 K CB 0.174 32.588 32.500 -0.144 0.000 0.728 56 K HN 0.409 nan 8.250 nan 0.000 0.454 57 R N 0.802 121.320 120.500 0.029 0.000 2.241 57 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 57 R C 1.654 178.029 176.300 0.124 0.000 1.101 57 R CA 0.954 57.094 56.100 0.067 0.000 0.995 57 R CB -0.011 30.312 30.300 0.038 0.000 0.870 57 R HN 0.155 nan 8.270 nan 0.000 0.463 58 K N 0.265 120.715 120.400 0.083 0.000 2.379 58 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 58 K C 0.225 176.966 176.600 0.236 0.000 1.031 58 K CA 0.123 56.468 56.287 0.097 0.000 1.037 58 K CB 0.328 32.800 32.500 -0.046 0.000 0.824 58 K HN 0.093 nan 8.250 nan 0.000 0.516 59 L N 1.849 123.176 121.223 0.174 0.000 2.380 59 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 59 L C -0.273 176.651 176.870 0.089 0.000 1.138 59 L CA -0.515 54.412 54.840 0.145 0.000 0.832 59 L CB 1.134 43.282 42.059 0.149 0.000 1.124 59 L HN -0.229 nan 8.230 nan 0.000 0.454 60 V N 3.942 123.861 119.914 0.009 0.000 2.577 60 V HA 0.319 4.439 4.120 -0.000 0.000 0.303 60 V C -0.216 175.827 176.094 -0.085 0.000 1.042 60 V CA -0.508 61.710 62.300 -0.136 0.000 0.872 60 V CB 1.878 33.369 31.823 -0.553 0.000 0.998 60 V HN 0.690 nan 8.190 nan 0.000 0.423 61 M N 5.264 124.836 119.600 -0.047 0.000 2.108 61 M HA 0.404 4.884 4.480 -0.000 0.000 0.354 61 M C -0.198 176.103 176.300 0.001 0.000 1.229 61 M CA 0.041 55.335 55.300 -0.009 0.000 1.081 61 M CB 0.664 33.261 32.600 -0.004 0.000 1.606 61 M HN 0.707 nan 8.290 nan 0.000 0.467 62 N N 3.471 122.191 118.700 0.034 0.000 2.444 62 N HA 0.361 5.101 4.740 -0.000 0.000 0.271 62 N C 0.862 176.399 175.510 0.046 0.000 1.069 62 N CA 1.417 54.500 53.050 0.056 0.000 0.965 62 N CB 0.807 39.348 38.487 0.089 0.000 1.092 62 N HN 0.959 nan 8.380 nan 0.000 0.476 63 G N 4.251 113.082 108.800 0.052 0.000 3.163 63 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.227 63 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.227 63 G C 0.239 175.213 174.900 0.122 0.000 1.300 63 G CA -0.043 45.096 45.100 0.065 0.000 0.867 63 G HN 0.620 nan 8.290 nan 0.000 0.533 64 R N 1.563 122.114 120.500 0.085 0.000 2.878 64 R HA 0.427 4.767 4.340 -0.000 0.000 0.239 64 R C 1.593 177.923 176.300 0.051 0.000 1.515 64 R CA 0.288 56.443 56.100 0.091 0.000 1.210 64 R CB 0.162 30.498 30.300 0.060 0.000 1.209 64 R HN 0.342 nan 8.270 nan 0.000 0.610 65 V N 1.678 121.632 119.914 0.066 0.000 2.490 65 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 65 V C 1.748 177.728 176.094 -0.191 0.000 1.061 65 V CA 2.198 64.448 62.300 -0.082 0.000 1.064 65 V CB -0.331 31.403 31.823 -0.149 0.000 0.670 65 V HN 0.556 nan 8.190 nan 0.000 0.461 66 D N 0.648 120.985 120.400 -0.106 0.000 2.097 66 D HA -0.202 4.437 4.640 -0.000 0.000 0.195 66 D C 1.947 178.214 176.300 -0.055 0.000 0.989 66 D CA 1.540 55.466 54.000 -0.124 0.000 0.827 66 D CB -0.669 40.190 40.800 0.099 0.000 0.966 66 D HN 0.429 nan 8.370 nan 0.000 0.456 67 I N 1.062 121.664 120.570 0.053 0.000 2.208 67 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 67 I C 2.661 178.794 176.117 0.027 0.000 1.097 67 I CA 1.221 62.578 61.300 0.094 0.000 1.363 67 I CB -0.431 37.610 38.000 0.068 0.000 1.051 67 I HN 0.058 nan 8.210 nan 0.000 0.413 68 A N 1.222 124.013 122.820 -0.049 0.000 1.883 68 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 68 A C 2.308 179.811 177.584 -0.134 0.000 1.186 68 A CA 1.525 53.518 52.037 -0.073 0.000 0.624 68 A CB -0.916 18.026 19.000 -0.097 0.000 0.822 68 A HN 0.382 nan 8.150 nan 0.000 0.444 69 L N -2.070 118.966 121.223 -0.311 0.000 2.046 69 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 69 L C 2.042 178.713 176.870 -0.332 0.000 1.077 69 L CA 1.171 55.742 54.840 -0.449 0.000 0.747 69 L CB -0.503 41.027 42.059 -0.881 0.000 0.896 69 L HN 0.380 nan 8.230 nan 0.000 0.432 70 F N -1.181 118.753 119.950 -0.026 0.000 2.811 70 F HA 0.027 4.554 4.527 -0.000 0.000 0.301 70 F C 1.954 177.775 175.800 0.035 0.000 1.151 70 F CA 0.244 58.248 58.000 0.006 0.000 1.412 70 F CB -0.325 38.679 39.000 0.008 0.000 1.113 70 F HN -0.076 nan 8.300 nan 0.000 0.579 71 S N -1.493 114.305 115.700 0.163 0.000 2.603 71 S HA 0.053 4.523 4.470 -0.000 0.000 0.232 71 S C 0.814 175.461 174.600 0.078 0.000 1.016 71 S CA 0.312 58.632 58.200 0.199 0.000 0.976 71 S CB -0.116 63.231 63.200 0.244 0.000 0.921 71 S HN 0.307 nan 8.310 nan 0.000 0.516 72 T N 1.741 116.282 114.554 -0.022 0.000 4.252 72 T HA -0.174 4.175 4.350 -0.000 0.000 0.331 72 T C -0.061 174.384 174.700 -0.425 0.000 0.771 72 T CA 0.531 62.522 62.100 -0.182 0.000 1.939 72 T CB -2.028 66.742 68.868 -0.165 0.000 1.907 72 T HN 0.460 nan 8.240 nan 0.000 0.892 73 I N 1.883 122.300 120.570 -0.255 0.000 2.312 73 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 73 I C 1.098 177.093 176.117 -0.204 0.000 1.008 73 I CA -0.752 60.420 61.300 -0.213 0.000 1.226 73 I CB 0.930 38.920 38.000 -0.016 0.000 1.371 73 I HN 0.228 nan 8.210 nan 0.000 0.468 74 H N 6.198 125.300 119.070 0.053 0.000 2.538 74 H HA 0.303 4.859 4.556 -0.000 0.000 0.286 74 H C -0.119 175.216 175.328 0.013 0.000 1.035 74 H CA 0.075 56.147 56.048 0.040 0.000 1.169 74 H CB 0.008 29.843 29.762 0.121 0.000 1.417 74 H HN 0.418 nan 8.280 nan 0.000 0.567 75 R N 0.820 121.371 120.500 0.085 0.000 2.513 75 R HA 0.486 4.826 4.340 -0.000 0.000 0.301 75 R C -0.747 175.548 176.300 -0.007 0.000 0.968 75 R CA -0.797 55.345 56.100 0.070 0.000 0.872 75 R CB 2.928 33.268 30.300 0.066 0.000 1.177 75 R HN -0.014 nan 8.270 nan 0.000 0.444 76 V N -0.140 119.759 119.914 -0.024 0.000 2.876 76 V HA 0.563 4.682 4.120 -0.000 0.000 0.312 76 V C -1.090 174.971 176.094 -0.056 0.000 1.085 76 V CA -1.006 61.269 62.300 -0.043 0.000 0.945 76 V CB 2.061 33.861 31.823 -0.040 0.000 1.017 76 V HN 0.627 nan 8.190 nan 0.000 0.428 77 Q N 2.997 122.779 119.800 -0.029 0.000 2.341 77 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 77 Q C -1.353 174.647 176.000 0.000 0.000 1.013 77 Q CA -0.351 55.445 55.803 -0.012 0.000 0.798 77 Q CB 1.451 30.252 28.738 0.106 0.000 1.253 77 Q HN 0.908 nan 8.270 nan 0.000 0.457 78 L N 6.896 128.098 121.223 -0.034 0.000 2.257 78 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 78 L C -2.047 174.809 176.870 -0.023 0.000 1.044 78 L CA -2.069 52.768 54.840 -0.005 0.000 0.810 78 L CB 1.100 43.164 42.059 0.010 0.000 1.193 78 L HN 0.497 nan 8.230 nan 0.000 0.425 79 P HA 0.021 nan 4.420 nan 0.000 0.272 79 P C -0.226 177.071 177.300 -0.007 0.000 1.230 79 P CA -0.324 62.775 63.100 -0.001 0.000 0.788 79 P CB 0.800 32.493 31.700 -0.011 0.000 0.949 80 S N 1.320 117.055 115.700 0.058 0.000 2.544 80 S HA 0.324 4.794 4.470 -0.000 0.000 0.290 80 S C 1.408 176.013 174.600 0.008 0.000 1.276 80 S CA 1.120 59.358 58.200 0.063 0.000 1.075 80 S CB -1.459 61.865 63.200 0.207 0.000 0.849 80 S HN 0.859 nan 8.310 nan 0.000 0.494 81 G N 2.984 111.773 108.800 -0.018 0.000 2.195 81 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 81 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 81 G C 0.481 175.317 174.900 -0.106 0.000 0.984 81 G CA 0.488 45.560 45.100 -0.046 0.000 0.633 81 G HN 0.985 nan 8.290 nan 0.000 0.525 82 S N -0.809 114.800 115.700 -0.152 0.000 2.414 82 S HA 0.758 5.228 4.470 -0.000 0.000 0.267 82 S C 0.565 175.017 174.600 -0.247 0.000 1.165 82 S CA -0.468 57.528 58.200 -0.340 0.000 1.028 82 S CB 0.020 62.959 63.200 -0.436 0.000 1.154 82 S HN 0.476 nan 8.310 nan 0.000 0.472 83 F N 2.500 122.451 119.950 0.001 0.000 2.629 83 F HA 0.195 4.722 4.527 -0.000 0.000 0.369 83 F C 1.307 177.100 175.800 -0.011 0.000 1.125 83 F CA -0.333 57.668 58.000 0.001 0.000 1.330 83 F CB -0.240 38.766 39.000 0.009 0.000 1.071 83 F HN 0.411 nan 8.300 nan 0.000 0.595 84 S N 2.432 118.242 115.700 0.184 0.000 2.584 84 S HA 0.350 4.820 4.470 -0.000 0.000 0.273 84 S C -2.041 172.601 174.600 0.069 0.000 1.311 84 S CA -1.202 57.048 58.200 0.083 0.000 1.034 84 S CB 1.663 64.896 63.200 0.054 0.000 0.939 84 S HN 0.345 nan 8.310 nan 0.000 0.513 85 P HA -0.042 nan 4.420 nan 0.000 0.216 85 P C 1.899 179.198 177.300 -0.001 0.000 1.150 85 P CA 2.293 65.391 63.100 -0.003 0.000 0.837 85 P CB -0.245 31.430 31.700 -0.041 0.000 0.786 86 K N 0.877 121.276 120.400 -0.002 0.000 2.032 86 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 86 K C 2.099 178.692 176.600 -0.012 0.000 1.048 86 K CA 2.284 58.566 56.287 -0.008 0.000 0.927 86 K CB -2.079 30.417 32.500 -0.006 0.000 0.712 86 K HN 0.525 nan 8.250 nan 0.000 0.441 87 Q N -0.393 119.406 119.800 -0.001 0.000 2.167 87 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 87 Q C 2.067 178.040 176.000 -0.044 0.000 0.970 87 Q CA 1.402 57.193 55.803 -0.020 0.000 0.855 87 Q CB -0.243 28.498 28.738 0.005 0.000 0.911 87 Q HN 0.428 nan 8.270 nan 0.000 0.438 88 I N 1.409 121.975 120.570 -0.007 0.000 2.202 88 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 88 I C 2.669 178.800 176.117 0.023 0.000 1.091 88 I CA 1.457 62.774 61.300 0.029 0.000 1.368 88 I CB -1.132 36.896 38.000 0.047 0.000 1.058 88 I HN 0.336 nan 8.210 nan 0.000 0.410 89 R N 0.944 121.444 120.500 -0.002 0.000 2.120 89 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 89 R C 2.314 178.587 176.300 -0.044 0.000 1.123 89 R CA 1.351 57.446 56.100 -0.008 0.000 0.975 89 R CB -0.053 30.241 30.300 -0.010 0.000 0.866 89 R HN 0.331 nan 8.270 nan 0.000 0.446 90 A N 0.881 123.657 122.820 -0.073 0.000 1.902 90 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 90 A C 2.103 179.580 177.584 -0.179 0.000 1.181 90 A CA 1.120 53.097 52.037 -0.100 0.000 0.623 90 A CB -0.319 18.626 19.000 -0.093 0.000 0.818 90 A HN 0.169 nan 8.150 nan 0.000 0.443 91 R N -1.685 118.622 120.500 -0.321 0.000 2.090 91 R HA 0.132 4.472 4.340 -0.000 0.000 0.219 91 R C -0.520 175.347 176.300 -0.722 0.000 1.100 91 R CA 0.631 56.337 56.100 -0.656 0.000 0.991 91 R CB -0.261 29.363 30.300 -1.126 0.000 0.893 91 R HN 0.492 nan 8.270 nan 0.000 0.443 92 F N 0.602 120.542 119.950 -0.017 0.000 2.449 92 F HA 0.377 4.904 4.527 -0.000 0.000 0.344 92 F C -1.700 174.080 175.800 -0.033 0.000 1.180 92 F CA -2.695 55.319 58.000 0.023 0.000 1.209 92 F CB 1.442 40.402 39.000 -0.068 0.000 1.440 92 F HN -0.118 nan 8.300 nan 0.000 0.526 93 P HA -0.212 nan 4.420 nan 0.000 0.218 93 P C 1.780 179.133 177.300 0.088 0.000 1.148 93 P CA 1.570 64.722 63.100 0.087 0.000 0.822 93 P CB -0.139 31.604 31.700 0.071 0.000 0.784 94 H N -1.008 118.084 119.070 0.037 0.000 2.491 94 H HA 0.021 4.576 4.556 -0.000 0.000 0.290 94 H C 0.631 175.972 175.328 0.021 0.000 1.050 94 H CA 0.278 56.315 56.048 -0.018 0.000 1.309 94 H CB -1.273 28.417 29.762 -0.121 0.000 1.392 94 H HN 0.129 nan 8.280 nan 0.000 0.554 95 L N 2.090 123.031 121.223 -0.469 0.000 2.453 95 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 95 L C 0.783 177.658 176.870 0.008 0.000 1.182 95 L CA 0.123 54.809 54.840 -0.256 0.000 0.858 95 L CB 0.557 42.455 42.059 -0.268 0.000 1.120 95 L HN 0.344 nan 8.230 nan 0.000 0.474 96 H N 4.583 123.635 119.070 -0.031 0.000 2.604 96 H HA 0.389 4.945 4.556 -0.000 0.000 0.306 96 H C -0.701 174.635 175.328 0.013 0.000 1.075 96 H CA -0.707 55.358 56.048 0.027 0.000 1.357 96 H CB 0.847 30.648 29.762 0.065 0.000 1.426 96 H HN 0.432 nan 8.280 nan 0.000 0.470 97 I N 4.862 125.313 120.570 -0.199 0.000 2.339 97 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 97 I C 0.706 176.480 176.117 -0.572 0.000 0.994 97 I CA -0.553 60.588 61.300 -0.265 0.000 1.191 97 I CB 1.725 39.626 38.000 -0.165 0.000 1.343 97 I HN 0.578 nan 8.210 nan 0.000 0.458 98 G N 5.946 114.335 108.800 -0.686 0.000 2.400 98 G HA2 0.628 4.588 3.960 -0.000 0.000 0.333 98 G HA3 0.628 4.588 3.960 -0.000 0.000 0.333 98 G C -0.629 173.934 174.900 -0.561 0.000 1.143 98 G CA -0.582 43.752 45.100 -1.277 0.000 0.914 98 G HN 0.400 nan 8.290 nan 0.000 0.480 99 R N 0.872 121.084 120.500 -0.480 0.000 2.534 99 R HA 0.406 4.746 4.340 -0.000 0.000 0.301 99 R C -0.714 175.481 176.300 -0.175 0.000 0.961 99 R CA -0.607 55.352 56.100 -0.236 0.000 0.871 99 R CB 2.018 32.209 30.300 -0.183 0.000 1.170 99 R HN 0.488 nan 8.270 nan 0.000 0.446 100 S N 2.197 117.821 115.700 -0.125 0.000 2.416 100 S HA 0.276 4.746 4.470 -0.000 0.000 0.287 100 S C 0.379 174.803 174.600 -0.293 0.000 1.139 100 S CA -0.708 57.397 58.200 -0.159 0.000 1.058 100 S CB 0.679 63.840 63.200 -0.065 0.000 0.967 100 S HN 0.415 nan 8.310 nan 0.000 0.495 101 V N 1.495 121.199 119.914 -0.350 0.000 2.919 101 V HA 0.628 4.748 4.120 -0.000 0.000 0.316 101 V C -0.129 175.670 176.094 -0.493 0.000 1.077 101 V CA -0.686 61.429 62.300 -0.308 0.000 0.977 101 V CB 1.495 33.291 31.823 -0.045 0.000 1.039 101 V HN 0.911 nan 8.190 nan 0.000 0.441 102 H N 2.007 121.191 119.070 0.189 0.000 2.885 102 H HA 0.473 5.029 4.556 -0.000 0.000 0.254 102 H C 0.265 175.762 175.328 0.282 0.000 1.185 102 H CA 0.610 56.769 56.048 0.185 0.000 1.029 102 H CB 0.744 30.533 29.762 0.045 0.000 1.743 102 H HN 0.958 nan 8.280 nan 0.000 0.632 103 S N -0.320 115.573 115.700 0.322 0.000 2.587 103 S HA 0.145 4.615 4.470 -0.000 0.000 0.269 103 S C 0.410 175.015 174.600 0.007 0.000 1.154 103 S CA -0.855 57.451 58.200 0.177 0.000 0.824 103 S CB 1.683 64.950 63.200 0.112 0.000 1.118 103 S HN 0.024 nan 8.310 nan 0.000 0.462 104 L N 1.344 122.533 121.223 -0.057 0.000 2.046 104 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 104 L C 2.204 179.031 176.870 -0.072 0.000 1.077 104 L CA 2.285 57.054 54.840 -0.119 0.000 0.747 104 L CB -1.291 40.711 42.059 -0.095 0.000 0.896 104 L HN 0.857 nan 8.230 nan 0.000 0.432 105 E N 0.062 120.243 120.200 -0.032 0.000 2.058 105 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 105 E C 2.176 178.766 176.600 -0.018 0.000 0.997 105 E CA 1.694 58.082 56.400 -0.020 0.000 0.801 105 E CB -0.370 29.328 29.700 -0.004 0.000 0.746 105 E HN 0.692 nan 8.360 nan 0.000 0.450 106 E N 0.010 120.208 120.200 -0.003 0.000 2.110 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 106 E C 1.899 178.482 176.600 -0.028 0.000 0.988 106 E CA 0.990 57.389 56.400 -0.002 0.000 0.804 106 E CB -0.089 29.629 29.700 0.029 0.000 0.745 106 E HN 0.248 nan 8.360 nan 0.000 0.458 107 A N 0.359 123.149 122.820 -0.049 0.000 1.877 107 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 107 A C 2.390 179.935 177.584 -0.065 0.000 1.186 107 A CA 1.431 53.423 52.037 -0.075 0.000 0.620 107 A CB -0.654 18.263 19.000 -0.140 0.000 0.822 107 A HN 0.219 nan 8.150 nan 0.000 0.443 108 V N -0.129 119.749 119.914 -0.060 0.000 2.343 108 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 108 V C 2.748 178.820 176.094 -0.036 0.000 1.051 108 V CA 2.343 64.615 62.300 -0.047 0.000 1.036 108 V CB -0.757 31.040 31.823 -0.042 0.000 0.654 108 V HN 0.683 nan 8.190 nan 0.000 0.451 109 Q N 0.562 120.343 119.800 -0.032 0.000 2.124 109 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 109 Q C 2.120 178.102 176.000 -0.031 0.000 0.977 109 Q CA 2.031 57.819 55.803 -0.025 0.000 0.850 109 Q CB -0.632 28.095 28.738 -0.018 0.000 0.901 109 Q HN 0.596 nan 8.270 nan 0.000 0.429 110 A N 0.310 123.105 122.820 -0.041 0.000 1.933 110 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 110 A C 2.039 179.591 177.584 -0.054 0.000 1.175 110 A CA 1.714 53.718 52.037 -0.054 0.000 0.628 110 A CB -0.711 18.245 19.000 -0.074 0.000 0.814 110 A HN 0.602 nan 8.150 nan 0.000 0.444 111 E N -0.023 120.150 120.200 -0.046 0.000 2.072 111 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 111 E C 1.892 178.476 176.600 -0.028 0.000 0.985 111 E CA 1.327 57.706 56.400 -0.036 0.000 0.801 111 E CB -0.099 29.583 29.700 -0.030 0.000 0.750 111 E HN 0.626 nan 8.360 nan 0.000 0.452 112 K N 0.324 120.709 120.400 -0.025 0.000 2.147 112 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 112 K C 1.514 178.103 176.600 -0.018 0.000 1.049 112 K CA 1.236 57.511 56.287 -0.019 0.000 0.936 112 K CB 0.009 32.498 32.500 -0.017 0.000 0.722 112 K HN 0.192 nan 8.250 nan 0.000 0.446 113 E N 0.887 121.074 120.200 -0.023 0.000 2.463 113 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 113 E C -0.558 176.027 176.600 -0.026 0.000 1.083 113 E CA -0.060 56.328 56.400 -0.021 0.000 0.872 113 E CB 0.062 29.750 29.700 -0.020 0.000 0.966 113 E HN 0.153 nan 8.360 nan 0.000 0.491 114 D N -0.021 120.363 120.400 -0.026 0.000 2.907 114 D HA -0.168 4.472 4.640 -0.000 0.000 0.226 114 D C -0.508 175.765 176.300 -0.044 0.000 1.141 114 D CA 0.754 54.739 54.000 -0.025 0.000 0.779 114 D CB -1.190 39.600 40.800 -0.016 0.000 1.095 114 D HN 0.333 nan 8.370 nan 0.000 0.430 115 A N -0.028 122.750 122.820 -0.070 0.000 2.386 115 A HA 0.294 4.614 4.320 -0.000 0.000 0.248 115 A C 1.294 178.809 177.584 -0.115 0.000 1.082 115 A CA 0.335 52.294 52.037 -0.129 0.000 0.789 115 A CB 0.477 19.375 19.000 -0.170 0.000 1.025 115 A HN 0.207 nan 8.150 nan 0.000 0.490 116 D N -0.911 119.382 120.400 -0.177 0.000 2.289 116 D HA 0.137 4.777 4.640 -0.000 0.000 0.207 116 D C -0.261 176.074 176.300 0.058 0.000 0.966 116 D CA 1.824 55.785 54.000 -0.065 0.000 0.868 116 D CB 0.065 40.750 40.800 -0.192 0.000 0.943 116 D HN 0.663 nan 8.370 nan 0.000 0.514 117 Y N -1.957 118.255 120.300 -0.146 0.000 2.774 117 Y HA 0.392 4.942 4.550 -0.000 0.000 0.346 117 Y C -1.416 174.434 175.900 -0.085 0.000 1.222 117 Y CA -1.631 56.413 58.100 -0.093 0.000 1.088 117 Y CB 0.775 39.182 38.460 -0.087 0.000 1.354 117 Y HN -0.245 nan 8.280 nan 0.000 0.455 118 V N 0.774 120.718 119.914 0.051 0.000 2.769 118 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 118 V C -1.474 174.691 176.094 0.118 0.000 1.061 118 V CA -0.953 61.330 62.300 -0.030 0.000 0.931 118 V CB 1.683 33.494 31.823 -0.020 0.000 1.010 118 V HN 0.947 nan 8.190 nan 0.000 0.433 119 L N 5.034 126.283 121.223 0.045 0.000 2.283 119 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 119 L C -0.914 175.969 176.870 0.020 0.000 1.033 119 L CA -0.463 54.410 54.840 0.055 0.000 0.848 119 L CB 0.633 42.717 42.059 0.042 0.000 1.226 119 L HN 0.790 nan 8.230 nan 0.000 0.429 120 F N 5.307 125.204 119.950 -0.088 0.000 2.443 120 F HA 0.871 5.398 4.527 -0.000 0.000 0.335 120 F C 0.466 176.227 175.800 -0.065 0.000 1.104 120 F CA 0.490 58.425 58.000 -0.109 0.000 1.013 120 F CB 1.384 40.336 39.000 -0.080 0.000 1.136 120 F HN 0.686 nan 8.300 nan 0.000 0.470 121 G N 3.121 111.224 108.800 -1.161 0.000 2.347 121 G HA2 0.252 4.212 3.960 -0.000 0.000 0.224 121 G HA3 0.252 4.212 3.960 -0.000 0.000 0.224 121 G C -0.826 173.879 174.900 -0.325 0.000 1.318 121 G CA -0.193 44.318 45.100 -0.982 0.000 1.016 121 G HN 1.386 nan 8.290 nan 0.000 0.469 122 H N -1.046 117.835 119.070 -0.315 0.000 3.359 122 H HA -0.117 4.439 4.556 -0.000 0.000 0.323 122 H C 1.293 176.488 175.328 -0.222 0.000 1.368 122 H CA 0.909 56.864 56.048 -0.155 0.000 1.351 122 H CB -1.437 28.265 29.762 -0.099 0.000 1.349 122 H HN 0.804 nan 8.280 nan 0.000 0.452 123 V N 0.478 120.279 119.914 -0.188 0.000 2.343 123 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 123 V C 1.535 177.337 176.094 -0.487 0.000 1.051 123 V CA 2.319 64.383 62.300 -0.392 0.000 1.036 123 V CB -0.377 31.140 31.823 -0.511 0.000 0.654 123 V HN 0.243 nan 8.190 nan 0.000 0.451 133 E N 0.197 120.386 120.200 -0.018 0.000 2.389 133 E HA -0.235 4.115 4.350 -0.000 0.000 0.243 133 E C 1.296 177.894 176.600 -0.003 0.000 1.154 133 E CA 0.654 57.048 56.400 -0.010 0.000 0.723 133 E CB -1.425 28.274 29.700 -0.002 0.000 1.261 133 E HN 0.701 nan 8.360 nan 0.000 0.390 134 G N 0.113 108.907 108.800 -0.010 0.000 2.175 134 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.265 134 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.265 134 G C 0.769 175.664 174.900 -0.008 0.000 0.979 134 G CA 0.698 45.793 45.100 -0.008 0.000 0.663 134 G HN 0.372 nan 8.290 nan 0.000 0.533 135 R N 0.563 121.068 120.500 0.008 0.000 2.310 135 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 135 R C 2.642 178.979 176.300 0.062 0.000 0.933 135 R CA 0.756 56.875 56.100 0.033 0.000 1.054 135 R CB -0.291 30.040 30.300 0.051 0.000 0.985 135 R HN 0.410 nan 8.270 nan 0.000 0.489 136 G N 1.209 110.017 108.800 0.014 0.000 2.586 136 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 136 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 136 G C 1.397 176.334 174.900 0.061 0.000 1.216 136 G CA 1.119 46.229 45.100 0.017 0.000 0.786 136 G HN 0.154 nan 8.290 nan 0.000 0.583 137 V N 0.665 120.527 119.914 -0.087 0.000 2.407 137 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 137 V C 3.112 179.219 176.094 0.021 0.000 1.055 137 V CA 2.205 64.485 62.300 -0.033 0.000 1.049 137 V CB -0.469 31.331 31.823 -0.039 0.000 0.662 137 V HN 0.368 nan 8.190 nan 0.000 0.455 138 S N -0.101 115.609 115.700 0.017 0.000 2.355 138 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 138 S C 1.924 176.518 174.600 -0.009 0.000 1.031 138 S CA 1.300 59.505 58.200 0.009 0.000 0.993 138 S CB -0.320 62.885 63.200 0.009 0.000 0.859 138 S HN 0.450 nan 8.310 nan 0.000 0.453 139 L N 0.864 122.091 121.223 0.006 0.000 2.131 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 139 L C 2.316 179.045 176.870 -0.235 0.000 1.092 139 L CA 0.597 55.383 54.840 -0.091 0.000 0.759 139 L CB -0.417 41.641 42.059 -0.001 0.000 0.903 139 L HN 0.283 nan 8.230 nan 0.000 0.435 140 L N -0.501 120.678 121.223 -0.074 0.000 1.989 140 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 140 L C 2.645 179.459 176.870 -0.092 0.000 1.071 140 L CA 1.961 56.761 54.840 -0.068 0.000 0.749 140 L CB -0.641 41.478 42.059 0.100 0.000 0.890 140 L HN 0.134 nan 8.230 nan 0.000 0.431 141 S N -0.561 115.111 115.700 -0.047 0.000 2.368 141 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 141 S C 1.574 176.135 174.600 -0.066 0.000 1.029 141 S CA 1.211 59.388 58.200 -0.038 0.000 0.988 141 S CB -0.467 62.724 63.200 -0.015 0.000 0.838 141 S HN 0.507 nan 8.310 nan 0.000 0.462 142 D N 1.483 121.830 120.400 -0.088 0.000 2.149 142 D HA -0.035 4.605 4.640 -0.000 0.000 0.198 142 D C 1.806 178.031 176.300 -0.126 0.000 0.990 142 D CA 0.830 54.773 54.000 -0.095 0.000 0.839 142 D CB -0.324 40.418 40.800 -0.097 0.000 0.948 142 D HN 0.365 nan 8.370 nan 0.000 0.460 143 I N 0.649 121.100 120.570 -0.198 0.000 2.202 143 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 143 I C 2.264 178.305 176.117 -0.127 0.000 1.091 143 I CA 0.791 61.962 61.300 -0.214 0.000 1.368 143 I CB -0.075 37.697 38.000 -0.379 0.000 1.058 143 I HN -0.145 nan 8.210 nan 0.000 0.410 144 K N 0.578 120.918 120.400 -0.101 0.000 2.211 144 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 144 K C 2.032 178.609 176.600 -0.038 0.000 1.047 144 K CA 1.191 57.447 56.287 -0.051 0.000 0.935 144 K CB -0.242 32.241 32.500 -0.028 0.000 0.728 144 K HN 0.384 nan 8.250 nan 0.000 0.452 145 Q N -0.273 119.500 119.800 -0.045 0.000 2.269 145 Q HA -0.034 4.305 4.340 -0.000 0.000 0.201 145 Q C 1.911 177.891 176.000 -0.034 0.000 0.946 145 Q CA 0.799 56.582 55.803 -0.033 0.000 0.877 145 Q CB 0.109 28.828 28.738 -0.031 0.000 0.963 145 Q HN 0.045 nan 8.270 nan 0.000 0.472 146 R N 0.438 120.909 120.500 -0.048 0.000 2.156 146 R HA 0.205 4.545 4.340 -0.000 0.000 0.207 146 R C 1.104 177.381 176.300 -0.039 0.000 1.040 146 R CA 0.351 56.424 56.100 -0.045 0.000 1.013 146 R CB 0.279 30.544 30.300 -0.059 0.000 0.931 146 R HN 0.287 nan 8.270 nan 0.000 0.465 147 I N -2.993 117.551 120.570 -0.043 0.000 2.863 147 I HA 0.412 4.582 4.170 -0.000 0.000 0.311 147 I C 0.108 176.216 176.117 -0.016 0.000 1.026 147 I CA -0.552 60.729 61.300 -0.031 0.000 1.077 147 I CB 2.574 40.551 38.000 -0.040 0.000 1.262 147 I HN -0.222 nan 8.210 nan 0.000 0.461 148 S N 2.980 118.678 115.700 -0.004 0.000 2.511 148 S HA 0.329 4.799 4.470 -0.000 0.000 0.214 148 S C 0.648 175.263 174.600 0.024 0.000 0.997 148 S CA -0.410 57.795 58.200 0.009 0.000 0.908 148 S CB -0.295 62.912 63.200 0.010 0.000 0.803 148 S HN 0.614 nan 8.310 nan 0.000 0.504 149 I N 0.183 120.769 120.570 0.026 0.000 2.764 149 I HA 0.466 4.636 4.170 -0.000 0.000 0.294 149 I C -2.970 173.187 176.117 0.067 0.000 1.045 149 I CA -2.755 58.577 61.300 0.054 0.000 1.340 149 I CB -0.068 37.961 38.000 0.049 0.000 1.436 149 I HN -0.236 nan 8.210 nan 0.000 0.567 150 P HA 0.073 nan 4.420 nan 0.000 0.265 150 P C -0.909 176.459 177.300 0.113 0.000 1.187 150 P CA -0.015 63.146 63.100 0.102 0.000 0.766 150 P CB 0.631 32.395 31.700 0.106 0.000 0.820 151 V N 5.062 125.022 119.914 0.077 0.000 2.407 151 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 151 V C -0.030 176.105 176.094 0.069 0.000 1.018 151 V CA -0.510 61.837 62.300 0.078 0.000 0.842 151 V CB 1.362 33.208 31.823 0.039 0.000 0.996 151 V HN 0.365 nan 8.190 nan 0.000 0.426 152 I N 4.207 124.815 120.570 0.062 0.000 2.339 152 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 152 I C 0.625 176.750 176.117 0.013 0.000 0.994 152 I CA -0.413 60.868 61.300 -0.031 0.000 1.191 152 I CB 1.534 39.394 38.000 -0.233 0.000 1.343 152 I HN 0.660 nan 8.210 nan 0.000 0.458 153 A N 7.843 130.680 122.820 0.028 0.000 2.331 153 A HA 0.725 5.045 4.320 -0.000 0.000 0.283 153 A C -0.372 177.197 177.584 -0.024 0.000 1.142 153 A CA -0.289 51.774 52.037 0.043 0.000 0.812 153 A CB 0.872 19.929 19.000 0.095 0.000 1.074 153 A HN 0.770 nan 8.150 nan 0.000 0.497 154 I N 0.894 121.416 120.570 -0.080 0.000 2.865 154 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 154 I C -0.031 175.998 176.117 -0.147 0.000 1.140 154 I CA 0.057 61.292 61.300 -0.108 0.000 1.021 154 I CB 2.304 40.220 38.000 -0.140 0.000 1.233 154 I HN 1.322 nan 8.210 nan 0.000 0.427 155 G N 4.112 112.815 108.800 -0.161 0.000 2.992 155 G HA2 0.360 4.320 3.960 -0.000 0.000 0.677 155 G HA3 0.360 4.320 3.960 -0.000 0.000 0.677 155 G C 0.368 175.290 174.900 0.038 0.000 1.191 155 G CA -0.367 44.565 45.100 -0.281 0.000 1.178 155 G HN 1.773 nan 8.290 nan 0.000 0.506 156 G N 0.905 109.717 108.800 0.020 0.000 2.198 156 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 156 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 156 G C 0.686 175.658 174.900 0.120 0.000 1.025 156 G CA 0.856 46.034 45.100 0.130 0.000 0.769 156 G HN 1.302 nan 8.290 nan 0.000 0.507 157 M N 1.635 121.317 119.600 0.136 0.000 2.268 157 M HA 0.336 4.816 4.480 -0.000 0.000 0.349 157 M C 0.990 177.425 176.300 0.225 0.000 1.485 157 M CA 0.801 56.196 55.300 0.158 0.000 1.094 157 M CB -0.129 32.559 32.600 0.147 0.000 1.843 157 M HN 0.628 nan 8.290 nan 0.000 0.460 158 T N 1.079 115.694 114.554 0.103 0.000 2.901 158 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 158 T C -2.365 172.277 174.700 -0.098 0.000 1.084 158 T CA -1.745 60.365 62.100 0.017 0.000 1.008 158 T CB 2.125 70.926 68.868 -0.111 0.000 1.170 158 T HN 0.234 nan 8.240 nan 0.000 0.509 159 P HA -0.045 nan 4.420 nan 0.000 0.216 159 P C 0.897 178.114 177.300 -0.139 0.000 1.150 159 P CA 0.963 63.897 63.100 -0.277 0.000 0.837 159 P CB 0.018 31.497 31.700 -0.368 0.000 0.786 160 D N -1.332 118.983 120.400 -0.143 0.000 2.348 160 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 160 D C 1.552 177.789 176.300 -0.106 0.000 0.970 160 D CA 0.736 54.671 54.000 -0.109 0.000 0.889 160 D CB -0.119 40.616 40.800 -0.109 0.000 0.912 160 D HN 0.245 nan 8.370 nan 0.000 0.524 161 R N -0.349 120.069 120.500 -0.137 0.000 2.397 161 R HA 0.260 4.600 4.340 -0.000 0.000 0.241 161 R C 2.063 178.372 176.300 0.015 0.000 0.914 161 R CA -0.167 55.842 56.100 -0.151 0.000 1.071 161 R CB 0.473 30.459 30.300 -0.523 0.000 1.116 161 R HN 0.107 nan 8.270 nan 0.000 0.524 162 L N 0.227 121.467 121.223 0.030 0.000 2.083 162 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 162 L C 3.121 180.041 176.870 0.083 0.000 1.083 162 L CA 1.817 56.708 54.840 0.084 0.000 0.752 162 L CB -0.811 41.295 42.059 0.079 0.000 0.899 162 L HN 0.270 nan 8.230 nan 0.000 0.433 163 R N 0.482 121.015 120.500 0.055 0.000 2.083 163 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 163 R C 1.812 178.158 176.300 0.075 0.000 1.137 163 R CA 2.102 58.234 56.100 0.054 0.000 0.951 163 R CB -1.575 28.745 30.300 0.034 0.000 0.851 163 R HN 0.418 nan 8.270 nan 0.000 0.434 164 D N 0.388 120.846 120.400 0.097 0.000 2.104 164 D HA -0.118 4.521 4.640 -0.000 0.000 0.194 164 D C 2.076 178.461 176.300 0.141 0.000 0.994 164 D CA 1.867 55.944 54.000 0.127 0.000 0.830 164 D CB -0.339 40.573 40.800 0.186 0.000 0.959 164 D HN 0.268 nan 8.370 nan 0.000 0.452 165 V N 1.538 121.560 119.914 0.180 0.000 2.343 165 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 165 V C 2.818 178.979 176.094 0.112 0.000 1.051 165 V CA 2.602 65.001 62.300 0.166 0.000 1.036 165 V CB -0.931 31.015 31.823 0.205 0.000 0.654 165 V HN 0.326 nan 8.190 nan 0.000 0.451 166 K N -0.215 120.244 120.400 0.098 0.000 2.026 166 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 166 K C 1.976 178.614 176.600 0.062 0.000 1.048 166 K CA 1.855 58.187 56.287 0.075 0.000 0.929 166 K CB -0.921 31.619 32.500 0.066 0.000 0.713 166 K HN 0.661 nan 8.250 nan 0.000 0.439 167 Q N -0.493 119.344 119.800 0.061 0.000 2.181 167 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 167 Q C 2.407 178.435 176.000 0.046 0.000 0.980 167 Q CA 1.154 56.987 55.803 0.050 0.000 0.862 167 Q CB -0.279 28.488 28.738 0.050 0.000 0.905 167 Q HN 0.641 nan 8.270 nan 0.000 0.429 168 A N 0.045 122.898 122.820 0.056 0.000 2.168 168 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 168 A C 1.627 179.231 177.584 0.034 0.000 1.152 168 A CA 1.080 53.144 52.037 0.045 0.000 0.716 168 A CB -0.295 18.740 19.000 0.058 0.000 0.794 168 A HN 0.507 nan 8.150 nan 0.000 0.465 169 G N -2.402 106.423 108.800 0.040 0.000 2.179 169 G HA2 0.140 4.100 3.960 -0.000 0.000 0.220 169 G HA3 0.140 4.100 3.960 -0.000 0.000 0.220 169 G C 0.445 175.370 174.900 0.041 0.000 0.990 169 G CA 0.161 45.281 45.100 0.033 0.000 0.646 169 G HN 1.600 nan 8.290 nan 0.000 0.517 170 A N 0.466 123.320 122.820 0.056 0.000 2.565 170 A HA 0.446 4.766 4.320 -0.000 0.000 0.237 170 A C 1.109 178.731 177.584 0.062 0.000 1.053 170 A CA 1.043 53.119 52.037 0.066 0.000 0.755 170 A CB 0.226 19.278 19.000 0.086 0.000 0.980 170 A HN 0.268 nan 8.150 nan 0.000 0.506 171 D N 1.163 121.599 120.400 0.060 0.000 2.340 171 D HA 0.269 4.909 4.640 -0.000 0.000 0.220 171 D C 0.810 177.158 176.300 0.079 0.000 1.039 171 D CA 1.533 55.572 54.000 0.065 0.000 0.866 171 D CB 0.425 41.263 40.800 0.063 0.000 0.913 171 D HN 0.830 nan 8.370 nan 0.000 0.523 172 G N 0.712 109.555 108.800 0.071 0.000 2.328 172 G HA2 0.427 4.387 3.960 -0.000 0.000 0.295 172 G HA3 0.427 4.387 3.960 -0.000 0.000 0.295 172 G C -1.568 173.363 174.900 0.052 0.000 1.413 172 G CA -0.863 44.290 45.100 0.089 0.000 0.817 172 G HN 0.085 nan 8.290 nan 0.000 0.546 173 I N -2.301 118.309 120.570 0.067 0.000 2.785 173 I HA 0.931 5.101 4.170 -0.000 0.000 0.302 173 I C -0.069 176.039 176.117 -0.014 0.000 1.069 173 I CA -1.470 59.847 61.300 0.029 0.000 1.045 173 I CB 2.404 40.447 38.000 0.070 0.000 1.236 173 I HN 0.968 nan 8.210 nan 0.000 0.429 174 A N 4.639 127.414 122.820 -0.074 0.000 2.331 174 A HA 0.825 5.145 4.320 -0.000 0.000 0.320 174 A C -0.908 176.605 177.584 -0.119 0.000 1.138 174 A CA -0.612 51.363 52.037 -0.104 0.000 0.790 174 A CB 1.607 20.490 19.000 -0.194 0.000 1.206 174 A HN 0.575 nan 8.150 nan 0.000 0.470 175 V N 3.660 123.489 119.914 -0.141 0.000 2.531 175 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 175 V C 0.548 176.618 176.094 -0.041 0.000 1.034 175 V CA -0.344 61.847 62.300 -0.181 0.000 0.865 175 V CB 1.392 32.914 31.823 -0.502 0.000 0.995 175 V HN 1.145 nan 8.190 nan 0.000 0.424 176 M N 3.112 122.716 119.600 0.006 0.000 2.808 176 M HA 0.063 4.543 4.480 -0.000 0.000 0.184 176 M C 2.219 178.630 176.300 0.186 0.000 1.446 176 M CA 1.648 57.017 55.300 0.115 0.000 1.397 176 M CB 0.410 33.024 32.600 0.023 0.000 0.918 176 M HN 0.734 nan 8.290 nan 0.000 0.515 177 S N 0.161 115.925 115.700 0.107 0.000 2.399 177 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 177 S C 1.932 176.598 174.600 0.111 0.000 1.022 177 S CA 1.285 59.555 58.200 0.117 0.000 0.983 177 S CB -1.629 61.617 63.200 0.077 0.000 0.803 177 S HN 0.736 nan 8.310 nan 0.000 0.480 178 G N 1.207 110.067 108.800 0.099 0.000 2.485 178 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.221 178 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.221 178 G C 1.310 176.295 174.900 0.142 0.000 1.115 178 G CA 1.169 46.367 45.100 0.163 0.000 0.751 178 G HN 0.619 nan 8.290 nan 0.000 0.567 179 I N -1.784 118.799 120.570 0.022 0.000 3.132 179 I HA 0.221 4.391 4.170 -0.000 0.000 0.255 179 I C 1.876 177.876 176.117 -0.195 0.000 1.118 179 I CA -0.069 61.152 61.300 -0.131 0.000 1.463 179 I CB 0.048 37.840 38.000 -0.347 0.000 1.356 179 I HN 0.005 nan 8.210 nan 0.000 0.463 180 F N 0.827 120.783 119.950 0.010 0.000 2.451 180 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 180 F C 2.368 178.177 175.800 0.015 0.000 1.101 180 F CA 0.845 58.851 58.000 0.011 0.000 1.436 180 F CB -0.304 38.698 39.000 0.004 0.000 1.074 180 F HN -0.053 nan 8.300 nan 0.000 0.553 181 S N -1.505 114.286 115.700 0.152 0.000 2.535 181 S HA 0.030 4.500 4.470 -0.000 0.000 0.214 181 S C 0.922 175.558 174.600 0.059 0.000 0.980 181 S CA -0.110 58.150 58.200 0.099 0.000 0.907 181 S CB -0.096 63.155 63.200 0.085 0.000 0.790 181 S HN 0.187 nan 8.310 nan 0.000 0.510 182 S N 1.261 116.985 115.700 0.041 0.000 2.576 182 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 182 S C 1.324 175.931 174.600 0.012 0.000 1.339 182 S CA -0.026 58.187 58.200 0.020 0.000 1.039 182 S CB 1.033 64.237 63.200 0.008 0.000 0.902 182 S HN 0.355 nan 8.310 nan 0.000 0.516 183 A N 3.439 126.264 122.820 0.009 0.000 2.015 183 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 183 A C 0.737 178.320 177.584 -0.002 0.000 1.163 183 A CA 1.048 53.089 52.037 0.006 0.000 0.646 183 A CB -0.270 18.733 19.000 0.004 0.000 0.806 183 A HN 0.792 nan 8.150 nan 0.000 0.448 184 E N -1.183 119.011 120.200 -0.009 0.000 3.037 184 E HA 0.309 4.659 4.350 -0.000 0.000 0.220 184 E C -2.199 174.382 176.600 -0.032 0.000 1.142 184 E CA -1.909 54.480 56.400 -0.017 0.000 0.888 184 E CB 1.236 30.927 29.700 -0.015 0.000 1.329 184 E HN 0.140 nan 8.360 nan 0.000 0.409 185 P HA -0.242 nan 4.420 nan 0.000 0.216 185 P C 1.275 178.515 177.300 -0.099 0.000 1.154 185 P CA 0.723 63.755 63.100 -0.113 0.000 0.865 185 P CB 0.296 31.896 31.700 -0.166 0.000 0.789 186 L N -0.173 121.009 121.223 -0.069 0.000 2.046 186 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 186 L C 2.195 179.048 176.870 -0.028 0.000 1.077 186 L CA 2.015 56.825 54.840 -0.050 0.000 0.747 186 L CB -1.283 40.754 42.059 -0.036 0.000 0.896 186 L HN -0.121 nan 8.230 nan 0.000 0.432 187 E N -0.206 119.981 120.200 -0.023 0.000 2.150 187 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 187 E C 2.068 178.666 176.600 -0.004 0.000 0.985 187 E CA 1.099 57.490 56.400 -0.015 0.000 0.814 187 E CB -0.020 29.669 29.700 -0.018 0.000 0.752 187 E HN 0.598 nan 8.360 nan 0.000 0.466 188 A N 1.191 124.015 122.820 0.005 0.000 1.873 188 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 188 A C 2.446 180.128 177.584 0.164 0.000 1.186 188 A CA 2.080 54.151 52.037 0.057 0.000 0.616 188 A CB -0.756 18.278 19.000 0.058 0.000 0.823 188 A HN 0.302 nan 8.150 nan 0.000 0.442 189 A N -0.349 122.524 122.820 0.088 0.000 1.978 189 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 189 A C 2.233 179.893 177.584 0.126 0.000 1.170 189 A CA 1.620 53.716 52.037 0.099 0.000 0.636 189 A CB -0.456 18.525 19.000 -0.031 0.000 0.810 189 A HN 0.558 nan 8.150 nan 0.000 0.448 190 R N -0.896 119.640 120.500 0.060 0.000 2.115 190 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 190 R C 2.393 178.709 176.300 0.025 0.000 1.100 190 R CA 1.203 57.324 56.100 0.035 0.000 0.980 190 R CB -0.223 30.080 30.300 0.005 0.000 0.875 190 R HN 0.508 nan 8.270 nan 0.000 0.445 191 R N -0.556 119.940 120.500 -0.006 0.000 2.096 191 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 191 R C 1.833 178.065 176.300 -0.112 0.000 1.127 191 R CA 1.573 57.613 56.100 -0.100 0.000 0.968 191 R CB -0.309 29.867 30.300 -0.206 0.000 0.861 191 R HN 0.266 nan 8.270 nan 0.000 0.440 192 Y N 0.786 121.074 120.300 -0.020 0.000 2.133 192 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 192 Y C 2.974 178.872 175.900 -0.004 0.000 1.134 192 Y CA 1.761 59.855 58.100 -0.010 0.000 1.133 192 Y CB -0.563 37.893 38.460 -0.007 0.000 0.987 192 Y HN 0.129 nan 8.280 nan 0.000 0.502 193 S N 0.372 116.170 115.700 0.163 0.000 2.370 193 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 193 S C 2.084 176.714 174.600 0.049 0.000 1.033 193 S CA 1.396 59.647 58.200 0.085 0.000 1.011 193 S CB -0.618 62.612 63.200 0.050 0.000 0.852 193 S HN 0.455 nan 8.310 nan 0.000 0.457 194 R N 1.510 122.028 120.500 0.029 0.000 2.081 194 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 194 R C 2.353 178.657 176.300 0.006 0.000 1.131 194 R CA 1.701 57.805 56.100 0.007 0.000 0.960 194 R CB -0.280 30.014 30.300 -0.011 0.000 0.856 194 R HN 0.366 nan 8.270 nan 0.000 0.436 195 K N 0.664 121.065 120.400 0.001 0.000 2.097 195 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 195 K C 1.955 178.570 176.600 0.025 0.000 1.049 195 K CA 1.382 57.668 56.287 -0.002 0.000 0.933 195 K CB -0.238 32.246 32.500 -0.026 0.000 0.717 195 K HN 0.242 nan 8.250 nan 0.000 0.442 196 L N 0.146 121.398 121.223 0.049 0.000 2.044 196 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 196 L C 2.264 179.156 176.870 0.038 0.000 1.075 196 L CA 1.383 56.257 54.840 0.055 0.000 0.747 196 L CB -0.377 41.727 42.059 0.075 0.000 0.903 196 L HN 0.124 nan 8.230 nan 0.000 0.435 197 K N 0.008 120.426 120.400 0.030 0.000 2.063 197 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 197 K C 2.015 178.625 176.600 0.016 0.000 1.048 197 K CA 1.542 57.841 56.287 0.020 0.000 0.928 197 K CB -0.161 32.347 32.500 0.013 0.000 0.713 197 K HN 0.306 nan 8.250 nan 0.000 0.442 198 E N 1.160 121.368 120.200 0.013 0.000 2.038 198 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 198 E C 1.843 178.450 176.600 0.012 0.000 1.000 198 E CA 1.406 57.811 56.400 0.008 0.000 0.803 198 E CB -0.009 29.692 29.700 0.002 0.000 0.750 198 E HN 0.259 nan 8.360 nan 0.000 0.448 199 M N 0.423 120.033 119.600 0.018 0.000 2.632 199 M HA -0.021 4.459 4.480 -0.000 0.000 0.256 199 M C 1.494 177.808 176.300 0.023 0.000 1.080 199 M CA 0.437 55.750 55.300 0.022 0.000 1.084 199 M CB -0.066 32.551 32.600 0.029 0.000 1.439 199 M HN -0.009 nan 8.290 nan 0.000 0.509 200 R N 0.000 120.513 120.500 0.022 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.113 56.100 0.022 0.000 0.921 200 R CB 0.000 30.313 30.300 0.021 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535