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 1pee_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.006 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 D N 2.356 122.762 120.400 0.010 0.000 2.629 1 D HA 0.373 5.013 4.640 0.000 0.000 0.250 1 D C -0.680 175.632 176.300 0.019 0.000 1.126 1 D CA -0.055 53.952 54.000 0.011 0.000 0.852 1 D CB 2.195 43.001 40.800 0.010 0.000 1.335 1 D HN 0.642 nan 8.370 nan 0.000 0.518 2 c N 1.407 120.020 118.600 0.022 0.000 2.665 2 c HA 0.072 4.642 4.570 0.000 0.000 0.416 2 c C 1.201 175.311 174.090 0.034 0.000 1.305 2 c CA -0.090 56.265 56.329 0.044 0.000 1.903 2 c CB -0.273 42.271 42.510 0.057 0.000 2.704 2 c HN 0.503 nan 8.230 nan 0.000 0.629 3 S N 1.929 117.655 115.700 0.042 0.000 2.558 3 S HA 0.088 4.558 4.470 0.000 0.000 0.288 3 S C 1.343 175.896 174.600 -0.077 0.000 1.318 3 S CA 0.225 58.415 58.200 -0.017 0.000 1.056 3 S CB 0.784 63.964 63.200 -0.034 0.000 0.853 3 S HN 0.955 nan 8.310 nan 0.000 0.505 4 T N -1.040 113.485 114.554 -0.049 0.000 3.010 4 T HA 0.051 4.401 4.350 0.000 0.000 0.252 4 T C 0.737 175.399 174.700 -0.063 0.000 1.047 4 T CA 0.158 62.229 62.100 -0.047 0.000 1.140 4 T CB -0.282 68.573 68.868 -0.022 0.000 0.885 4 T HN 0.588 nan 8.240 nan 0.000 0.464 5 N N 1.781 120.447 118.700 -0.055 0.000 3.124 5 N HA 0.172 4.912 4.740 0.000 0.000 0.284 5 N C -1.118 174.346 175.510 -0.076 0.000 1.209 5 N CA -0.157 52.865 53.050 -0.046 0.000 1.149 5 N CB -0.077 38.398 38.487 -0.019 0.000 1.434 5 N HN 0.296 nan 8.380 nan 0.000 0.529 6 I N 2.077 122.581 120.570 -0.110 0.000 2.468 6 I HA 0.191 4.361 4.170 0.000 0.000 0.284 6 I C -0.327 175.740 176.117 -0.085 0.000 1.038 6 I CA -0.496 60.715 61.300 -0.148 0.000 1.083 6 I CB 1.157 38.950 38.000 -0.345 0.000 1.223 6 I HN 0.229 nan 8.210 nan 0.000 0.443 7 S N 7.256 122.923 115.700 -0.056 0.000 2.564 7 S HA 0.791 5.261 4.470 0.000 0.000 0.274 7 S C -3.078 171.503 174.600 -0.030 0.000 1.124 7 S CA -1.292 56.887 58.200 -0.036 0.000 0.869 7 S CB 2.628 65.815 63.200 -0.023 0.000 1.105 7 S HN 0.361 nan 8.310 nan 0.000 0.472 8 P HA 0.236 nan 4.420 nan 0.000 0.275 8 P C -0.969 176.319 177.300 -0.019 0.000 1.228 8 P CA -0.449 62.632 63.100 -0.032 0.000 0.786 8 P CB 0.568 32.252 31.700 -0.027 0.000 0.927 9 K N 2.812 123.198 120.400 -0.023 0.000 2.379 9 K HA 0.053 4.373 4.320 0.000 0.000 0.284 9 K C 0.031 176.631 176.600 0.000 0.000 1.044 9 K CA -0.112 56.170 56.287 -0.010 0.000 0.974 9 K CB 0.244 32.738 32.500 -0.011 0.000 0.962 9 K HN 0.386 nan 8.250 nan 0.000 0.474 10 Q N 1.596 121.400 119.800 0.007 0.000 2.299 10 Q HA 0.275 4.615 4.340 0.000 0.000 0.246 10 Q C 0.734 176.746 176.000 0.020 0.000 0.935 10 Q CA 0.713 56.526 55.803 0.016 0.000 0.887 10 Q CB 1.416 30.163 28.738 0.016 0.000 1.223 10 Q HN 0.985 nan 8.270 nan 0.000 0.439 11 G N 1.226 110.043 108.800 0.029 0.000 2.175 11 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 11 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 11 G C -0.066 174.858 174.900 0.040 0.000 0.982 11 G CA -0.452 44.668 45.100 0.033 0.000 0.641 11 G HN 0.442 nan 8.290 nan 0.000 0.527 12 L N 1.173 122.421 121.223 0.040 0.000 2.426 12 L HA 0.362 4.702 4.340 0.000 0.000 0.271 12 L C 0.306 177.222 176.870 0.077 0.000 1.169 12 L CA -0.477 54.393 54.840 0.050 0.000 0.836 12 L CB 0.748 42.825 42.059 0.030 0.000 1.112 12 L HN 0.145 nan 8.230 nan 0.000 0.465 13 D N 2.860 123.316 120.400 0.093 0.000 2.365 13 D HA 0.028 4.668 4.640 0.000 0.000 0.237 13 D C 1.029 177.426 176.300 0.162 0.000 1.190 13 D CA -0.330 53.739 54.000 0.115 0.000 0.867 13 D CB 1.061 41.923 40.800 0.103 0.000 1.050 13 D HN 0.516 nan 8.370 nan 0.000 0.491 14 K N 3.182 123.702 120.400 0.200 0.000 2.211 14 K HA -0.151 4.169 4.320 0.000 0.000 0.204 14 K C 1.400 178.218 176.600 0.364 0.000 1.047 14 K CA 1.206 57.681 56.287 0.313 0.000 0.935 14 K CB -0.032 32.730 32.500 0.435 0.000 0.728 14 K HN 0.244 nan 8.250 nan 0.000 0.452 15 A N 1.799 124.775 122.820 0.259 0.000 2.121 15 A HA -0.075 4.245 4.320 0.000 0.000 0.218 15 A C 1.717 179.420 177.584 0.199 0.000 1.154 15 A CA 1.011 53.180 52.037 0.221 0.000 0.679 15 A CB -0.225 18.858 19.000 0.138 0.000 0.795 15 A HN 0.316 nan 8.150 nan 0.000 0.458 16 K N -1.836 118.690 120.400 0.211 0.000 2.228 16 K HA -0.064 4.256 4.320 0.000 0.000 0.202 16 K C 1.762 178.580 176.600 0.363 0.000 1.051 16 K CA 1.182 57.614 56.287 0.242 0.000 0.960 16 K CB -0.224 32.408 32.500 0.221 0.000 0.743 16 K HN 0.649 nan 8.250 nan 0.000 0.458 17 Y N 0.655 121.057 120.300 0.171 0.000 2.231 17 Y HA 0.009 4.559 4.550 -0.000 0.000 0.294 17 Y C 0.537 176.520 175.900 0.139 0.000 1.120 17 Y CA 0.575 58.762 58.100 0.144 0.000 1.141 17 Y CB 0.105 38.421 38.460 -0.240 0.000 1.022 17 Y HN -0.206 nan 8.280 nan 0.000 0.523 18 F N 1.407 121.480 119.950 0.205 0.000 2.659 18 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 18 F C 0.296 176.075 175.800 -0.035 0.000 1.218 18 F CA -0.054 57.967 58.000 0.035 0.000 1.317 18 F CB -0.142 38.923 39.000 0.107 0.000 1.697 18 F HN -0.144 nan 8.300 nan 0.000 0.637 19 S N 0.719 116.400 115.700 -0.031 0.000 2.572 19 S HA 0.688 5.158 4.470 0.000 0.000 0.274 19 S C 0.135 174.473 174.600 -0.437 0.000 1.150 19 S CA 0.044 58.142 58.200 -0.169 0.000 0.944 19 S CB 0.936 64.074 63.200 -0.104 0.000 1.071 19 S HN 1.036 nan 8.310 nan 0.000 0.479 20 G N 4.538 113.069 108.800 -0.448 0.000 2.578 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.275 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.275 20 G C -0.636 173.961 174.900 -0.504 0.000 1.271 20 G CA 0.605 45.366 45.100 -0.564 0.000 0.941 20 G HN 1.156 nan 8.290 nan 0.000 0.564 21 K N -1.445 118.661 120.400 -0.490 0.000 2.350 21 K HA 0.682 5.002 4.320 0.000 0.000 0.241 21 K C -1.311 174.928 176.600 -0.603 0.000 0.994 21 K CA -1.104 54.873 56.287 -0.517 0.000 0.839 21 K CB 1.959 34.212 32.500 -0.412 0.000 1.244 21 K HN 0.531 nan 8.250 nan 0.000 0.443 22 W N 0.693 121.697 121.300 -0.493 0.000 2.606 22 W HA 0.402 5.062 4.660 -0.000 0.000 0.332 22 W C -0.937 175.290 176.519 -0.486 0.000 1.052 22 W CA -0.713 56.365 57.345 -0.443 0.000 1.223 22 W CB 1.289 30.347 29.460 -0.670 0.000 1.383 22 W HN 0.430 nan 8.180 nan 0.000 0.524 23 Y N 1.427 121.807 120.300 0.133 0.000 2.364 23 Y HA 0.461 5.011 4.550 -0.000 0.000 0.340 23 Y C 0.091 176.096 175.900 0.175 0.000 0.975 23 Y CA -1.378 56.755 58.100 0.055 0.000 1.089 23 Y CB 1.192 39.559 38.460 -0.155 0.000 1.192 23 Y HN -0.053 nan 8.280 nan 0.000 0.454 24 V N 3.028 123.158 119.914 0.360 0.000 2.470 24 V HA 0.021 4.141 4.120 0.000 0.000 0.276 24 V C 0.875 177.149 176.094 0.300 0.000 1.040 24 V CA 0.486 62.981 62.300 0.326 0.000 1.008 24 V CB 0.740 32.749 31.823 0.309 0.000 0.990 24 V HN 1.084 nan 8.190 nan 0.000 0.477 25 T N 1.214 115.910 114.554 0.238 0.000 3.044 25 T HA 0.127 4.477 4.350 0.000 0.000 0.255 25 T C 0.416 174.994 174.700 -0.204 0.000 1.073 25 T CA 0.456 62.589 62.100 0.055 0.000 1.125 25 T CB 0.003 68.923 68.868 0.087 0.000 0.908 25 T HN 0.700 nan 8.240 nan 0.000 0.480 26 H N 0.401 119.604 119.070 0.221 0.000 2.954 26 H HA 0.565 5.121 4.556 0.000 0.000 0.361 26 H C -1.374 174.252 175.328 0.497 0.000 1.122 26 H CA -1.393 54.804 56.048 0.249 0.000 1.217 26 H CB 1.397 31.208 29.762 0.082 0.000 1.776 26 H HN 0.360 nan 8.280 nan 0.000 0.533 27 F N 0.788 121.039 119.950 0.502 0.000 2.576 27 F HA 0.645 5.172 4.527 0.000 0.000 0.313 27 F C -1.865 173.954 175.800 0.031 0.000 1.078 27 F CA -1.215 56.977 58.000 0.320 0.000 0.921 27 F CB 1.603 40.701 39.000 0.164 0.000 1.232 27 F HN 0.452 nan 8.300 nan 0.000 0.459 28 L N 3.244 124.412 121.223 -0.092 0.000 2.342 28 L HA 0.422 4.762 4.340 0.000 0.000 0.276 28 L C -1.672 175.209 176.870 0.019 0.000 0.997 28 L CA -0.372 54.241 54.840 -0.378 0.000 0.838 28 L CB 1.137 42.556 42.059 -1.065 0.000 1.224 28 L HN 0.808 nan 8.230 nan 0.000 0.416 29 D N 4.077 124.545 120.400 0.113 0.000 2.381 29 D HA 0.157 4.797 4.640 0.000 0.000 0.235 29 D C 0.576 176.914 176.300 0.064 0.000 1.068 29 D CA -0.274 53.801 54.000 0.125 0.000 0.832 29 D CB 1.990 42.921 40.800 0.218 0.000 1.101 29 D HN 0.446 nan 8.370 nan 0.000 0.515 30 K N 2.329 122.756 120.400 0.045 0.000 2.025 30 K HA -0.109 4.211 4.320 0.000 0.000 0.207 30 K C -0.071 176.547 176.600 0.030 0.000 1.049 30 K CA 0.955 57.266 56.287 0.039 0.000 0.933 30 K CB 0.293 32.821 32.500 0.046 0.000 0.714 30 K HN 0.334 nan 8.250 nan 0.000 0.438 31 D N 0.612 121.028 120.400 0.026 0.000 2.714 31 D HA 0.191 4.831 4.640 0.000 0.000 0.264 31 D C -2.695 173.617 176.300 0.020 0.000 1.231 31 D CA -1.716 52.297 54.000 0.022 0.000 0.802 31 D CB 0.927 41.736 40.800 0.014 0.000 1.319 31 D HN 0.007 nan 8.370 nan 0.000 0.528 32 P HA 0.123 nan 4.420 nan 0.000 0.267 32 P C 0.462 177.777 177.300 0.025 0.000 1.205 32 P CA 0.074 63.196 63.100 0.037 0.000 0.765 32 P CB 1.128 32.872 31.700 0.073 0.000 0.828 33 Q N 0.917 120.724 119.800 0.012 0.000 2.389 33 Q HA 0.059 4.399 4.340 0.000 0.000 0.204 33 Q C 0.918 176.928 176.000 0.016 0.000 0.944 33 Q CA 0.476 56.284 55.803 0.007 0.000 0.908 33 Q CB 0.162 28.896 28.738 -0.007 0.000 1.002 33 Q HN 0.502 nan 8.270 nan 0.000 0.493 34 V N -3.065 116.868 119.914 0.032 0.000 3.019 34 V HA 0.431 4.551 4.120 0.000 0.000 0.317 34 V C 0.724 176.855 176.094 0.061 0.000 1.094 34 V CA -0.292 62.036 62.300 0.046 0.000 1.000 34 V CB 1.676 33.539 31.823 0.068 0.000 1.060 34 V HN 0.134 nan 8.190 nan 0.000 0.443 35 T N -2.494 112.089 114.554 0.048 0.000 3.040 35 T HA 0.199 4.549 4.350 0.000 0.000 0.250 35 T C 0.272 175.003 174.700 0.051 0.000 1.058 35 T CA 0.019 62.150 62.100 0.051 0.000 0.988 35 T CB -0.392 68.494 68.868 0.030 0.000 0.993 35 T HN 0.703 nan 8.240 nan 0.000 0.519 36 D N 2.792 123.212 120.400 0.035 0.000 2.455 36 D HA 0.209 4.849 4.640 0.000 0.000 0.241 36 D C 0.014 176.328 176.300 0.024 0.000 1.138 36 D CA 0.419 54.396 54.000 -0.039 0.000 0.877 36 D CB 0.678 41.404 40.800 -0.123 0.000 1.187 36 D HN 0.470 nan 8.370 nan 0.000 0.451 37 Q N 1.114 120.900 119.800 -0.024 0.000 2.256 37 Q HA 0.416 4.756 4.340 0.000 0.000 0.257 37 Q C -0.890 175.072 176.000 -0.062 0.000 0.936 37 Q CA -0.685 55.196 55.803 0.130 0.000 0.903 37 Q CB 1.439 30.320 28.738 0.238 0.000 1.263 37 Q HN 0.408 nan 8.270 nan 0.000 0.440 38 Y N -0.268 119.993 120.300 -0.065 0.000 2.528 38 Y HA 0.448 4.998 4.550 -0.000 0.000 0.335 38 Y C -0.130 175.757 175.900 -0.022 0.000 1.093 38 Y CA -0.861 57.178 58.100 -0.102 0.000 1.134 38 Y CB 1.365 39.720 38.460 -0.175 0.000 1.253 38 Y HN 0.596 nan 8.280 nan 0.000 0.478 39 c N 0.681 119.400 118.600 0.197 0.000 2.397 39 c HA 0.804 5.374 4.570 0.000 0.000 0.343 39 c C 0.053 174.231 174.090 0.146 0.000 1.188 39 c CA -0.772 55.679 56.329 0.205 0.000 1.992 39 c CB 1.170 43.753 42.510 0.122 0.000 2.358 39 c HN 0.748 nan 8.230 nan 0.000 0.518 40 S N 0.671 116.517 115.700 0.245 0.000 2.536 40 S HA 0.754 5.224 4.470 0.000 0.000 0.271 40 S C -1.125 173.715 174.600 0.399 0.000 1.134 40 S CA -0.202 58.097 58.200 0.165 0.000 0.897 40 S CB 1.651 64.710 63.200 -0.235 0.000 1.094 40 S HN 0.969 nan 8.310 nan 0.000 0.473 41 S N 2.825 118.764 115.700 0.398 0.000 2.549 41 S HA 0.915 5.385 4.470 0.000 0.000 0.280 41 S C -1.452 173.336 174.600 0.312 0.000 1.109 41 S CA -0.655 57.640 58.200 0.159 0.000 0.905 41 S CB 0.798 63.847 63.200 -0.251 0.000 1.081 41 S HN 0.933 nan 8.310 nan 0.000 0.477 42 F N 0.146 120.105 119.950 0.015 0.000 2.645 42 F HA 0.769 5.296 4.527 0.000 0.000 0.310 42 F C -0.883 174.956 175.800 0.066 0.000 1.102 42 F CA -0.777 57.283 58.000 0.099 0.000 0.952 42 F CB 1.394 40.483 39.000 0.149 0.000 1.326 42 F HN 0.321 nan 8.300 nan 0.000 0.456 43 T N 3.421 118.024 114.554 0.083 0.000 3.060 43 T HA 0.411 4.761 4.350 0.000 0.000 0.367 43 T C -2.974 171.781 174.700 0.092 0.000 1.229 43 T CA -1.100 60.962 62.100 -0.064 0.000 1.104 43 T CB 0.928 69.753 68.868 -0.072 0.000 1.083 43 T HN 0.432 nan 8.240 nan 0.000 0.524 44 P HA 0.498 nan 4.420 nan 0.000 0.293 44 P C -0.678 176.810 177.300 0.314 0.000 1.300 44 P CA -0.811 62.490 63.100 0.334 0.000 0.792 44 P CB 1.222 33.191 31.700 0.449 0.000 0.925 45 R N 1.923 122.534 120.500 0.186 0.000 2.807 45 R HA 0.580 4.920 4.340 0.000 0.000 0.276 45 R C -0.123 175.985 176.300 -0.320 0.000 0.979 45 R CA -0.691 55.404 56.100 -0.010 0.000 0.928 45 R CB 2.167 32.447 30.300 -0.034 0.000 1.191 45 R HN 0.543 nan 8.270 nan 0.000 0.471 46 E N 0.670 120.535 120.200 -0.558 0.000 2.340 46 E HA 0.420 4.770 4.350 0.000 0.000 0.273 46 E C -1.597 174.798 176.600 -0.342 0.000 0.891 46 E CA -0.289 55.705 56.400 -0.677 0.000 0.757 46 E CB 2.240 31.131 29.700 -1.348 0.000 1.231 46 E HN 0.438 nan 8.360 nan 0.000 0.439 47 S N 3.576 119.131 115.700 -0.242 0.000 2.599 47 S HA 0.268 4.738 4.470 0.000 0.000 0.269 47 S C -1.279 173.259 174.600 -0.102 0.000 1.135 47 S CA -0.379 57.738 58.200 -0.139 0.000 1.027 47 S CB 0.300 63.438 63.200 -0.103 0.000 1.129 47 S HN 0.596 nan 8.310 nan 0.000 0.458 48 D N 3.475 123.830 120.400 -0.075 0.000 2.772 48 D HA -0.165 4.475 4.640 0.000 0.000 0.233 48 D C 1.031 177.303 176.300 -0.047 0.000 1.143 48 D CA 2.163 56.135 54.000 -0.048 0.000 0.700 48 D CB -1.544 39.235 40.800 -0.035 0.000 1.076 48 D HN 1.731 nan 8.370 nan 0.000 0.430 49 G N -1.468 107.294 108.800 -0.064 0.000 2.159 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 49 G C 0.371 175.232 174.900 -0.064 0.000 0.977 49 G CA 0.552 45.626 45.100 -0.043 0.000 0.652 49 G HN 0.531 nan 8.290 nan 0.000 0.531 50 T N 0.803 115.296 114.554 -0.101 0.000 2.770 50 T HA 0.568 4.918 4.350 0.000 0.000 0.283 50 T C 0.169 174.758 174.700 -0.185 0.000 0.988 50 T CA -0.396 61.640 62.100 -0.107 0.000 0.957 50 T CB 2.454 71.280 68.868 -0.070 0.000 0.930 50 T HN 0.400 nan 8.240 nan 0.000 0.443 51 V N 3.996 123.777 119.914 -0.221 0.000 2.439 51 V HA 0.536 4.656 4.120 0.000 0.000 0.282 51 V C 0.114 176.132 176.094 -0.126 0.000 1.039 51 V CA -0.646 61.483 62.300 -0.284 0.000 0.913 51 V CB 1.481 32.955 31.823 -0.581 0.000 0.983 51 V HN 0.650 nan 8.190 nan 0.000 0.460 52 K N 4.017 124.380 120.400 -0.061 0.000 2.378 52 K HA 0.616 4.936 4.320 0.000 0.000 0.252 52 K C -0.860 175.807 176.600 0.111 0.000 0.931 52 K CA -0.480 55.828 56.287 0.035 0.000 0.794 52 K CB 1.560 34.070 32.500 0.015 0.000 1.181 52 K HN 0.908 nan 8.250 nan 0.000 0.425 53 E N 2.450 122.770 120.200 0.200 0.000 2.291 53 E HA 0.545 4.895 4.350 0.000 0.000 0.276 53 E C -1.358 175.414 176.600 0.287 0.000 0.896 53 E CA -1.261 55.309 56.400 0.284 0.000 0.774 53 E CB 1.616 31.596 29.700 0.466 0.000 1.227 53 E HN 0.499 nan 8.360 nan 0.000 0.413 54 A N 3.368 126.323 122.820 0.225 0.000 2.409 54 A HA 0.473 4.793 4.320 0.000 0.000 0.262 54 A C -0.686 177.167 177.584 0.447 0.000 1.113 54 A CA -0.481 51.706 52.037 0.250 0.000 0.790 54 A CB 0.399 19.378 19.000 -0.034 0.000 1.046 54 A HN 0.524 nan 8.150 nan 0.000 0.496 55 L N 2.864 124.429 121.223 0.569 0.000 2.385 55 L HA 0.706 5.046 4.340 0.000 0.000 0.273 55 L C -1.204 175.950 176.870 0.472 0.000 0.990 55 L CA -0.550 54.556 54.840 0.445 0.000 0.821 55 L CB 1.675 43.883 42.059 0.249 0.000 1.279 55 L HN 0.656 nan 8.230 nan 0.000 0.412 56 Y N 3.546 123.940 120.300 0.157 0.000 2.406 56 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 56 Y C -1.416 174.341 175.900 -0.238 0.000 0.975 56 Y CA -0.478 57.591 58.100 -0.050 0.000 1.056 56 Y CB 1.307 39.820 38.460 0.088 0.000 1.210 56 Y HN 0.795 nan 8.280 nan 0.000 0.448 57 H N 4.738 123.108 119.070 -1.166 0.000 2.538 57 H HA 0.342 4.898 4.556 0.000 0.000 0.353 57 H C -1.910 172.758 175.328 -1.101 0.000 1.109 57 H CA -0.674 54.749 56.048 -1.042 0.000 1.192 57 H CB 1.604 30.403 29.762 -1.604 0.000 1.555 57 H HN 0.662 nan 8.280 nan 0.000 0.518 58 Y N 2.810 122.788 120.300 -0.536 0.000 2.328 58 Y HA 0.269 4.819 4.550 0.000 0.000 0.336 58 Y C -0.588 175.149 175.900 -0.272 0.000 0.960 58 Y CA -0.990 56.880 58.100 -0.384 0.000 1.134 58 Y CB 1.011 39.330 38.460 -0.235 0.000 1.166 58 Y HN 0.610 nan 8.280 nan 0.000 0.464 59 N N 4.748 122.950 118.700 -0.830 0.000 2.402 59 N HA 0.138 4.878 4.740 0.000 0.000 0.252 59 N C 0.440 175.326 175.510 -1.039 0.000 1.118 59 N CA 0.687 53.051 53.050 -1.143 0.000 0.945 59 N CB 1.492 39.480 38.487 -0.832 0.000 1.147 59 N HN 0.935 nan 8.380 nan 0.000 0.495 60 A N 4.238 126.650 122.820 -0.680 0.000 2.066 60 A HA -0.098 4.222 4.320 0.000 0.000 0.218 60 A C 1.687 179.108 177.584 -0.272 0.000 1.157 60 A CA 0.995 52.817 52.037 -0.358 0.000 0.670 60 A CB -0.108 18.863 19.000 -0.048 0.000 0.804 60 A HN 0.707 nan 8.150 nan 0.000 0.453 61 N N -0.064 118.456 118.700 -0.301 0.000 2.148 61 N HA -0.048 4.692 4.740 0.000 0.000 0.186 61 N C 1.430 176.819 175.510 -0.202 0.000 1.031 61 N CA 1.168 54.101 53.050 -0.196 0.000 0.848 61 N CB -0.073 38.316 38.487 -0.164 0.000 1.005 61 N HN 0.147 nan 8.380 nan 0.000 0.427 62 K N 0.919 121.157 120.400 -0.270 0.000 2.305 62 K HA 0.138 4.458 4.320 0.000 0.000 0.199 62 K C -0.168 176.295 176.600 -0.230 0.000 1.047 62 K CA 0.266 56.426 56.287 -0.211 0.000 0.976 62 K CB 0.123 32.508 32.500 -0.191 0.000 0.765 62 K HN 0.194 nan 8.250 nan 0.000 0.474 63 K N 1.315 121.471 120.400 -0.406 0.000 3.161 63 K HA -0.127 4.193 4.320 0.000 0.000 0.270 63 K C -0.414 176.043 176.600 -0.238 0.000 1.115 63 K CA 0.906 56.956 56.287 -0.395 0.000 0.789 63 K CB -2.386 30.080 32.500 -0.057 0.000 1.256 63 K HN 0.482 nan 8.250 nan 0.000 0.492 64 T N -2.587 111.749 114.554 -0.364 0.000 2.924 64 T HA 0.708 5.058 4.350 0.000 0.000 0.291 64 T C -0.111 174.472 174.700 -0.194 0.000 1.045 64 T CA -0.796 61.211 62.100 -0.156 0.000 1.015 64 T CB 2.322 71.130 68.868 -0.100 0.000 1.103 64 T HN 0.069 nan 8.240 nan 0.000 0.496 65 S N 0.990 116.625 115.700 -0.107 0.000 2.548 65 S HA 0.845 5.315 4.470 0.000 0.000 0.286 65 S C -1.083 173.247 174.600 -0.449 0.000 1.098 65 S CA -0.956 57.025 58.200 -0.366 0.000 0.930 65 S CB 1.055 63.986 63.200 -0.449 0.000 1.070 65 S HN 0.888 nan 8.310 nan 0.000 0.480 66 F N -0.584 118.937 119.950 -0.716 0.000 2.611 66 F HA 0.904 5.431 4.527 0.000 0.000 0.324 66 F C -1.827 173.468 175.800 -0.841 0.000 1.061 66 F CA -1.535 56.081 58.000 -0.641 0.000 0.954 66 F CB 0.777 39.608 39.000 -0.283 0.000 1.301 66 F HN 0.525 nan 8.300 nan 0.000 0.482 67 Y N 0.297 120.679 120.300 0.137 0.000 2.492 67 Y HA 0.626 5.176 4.550 -0.000 0.000 0.346 67 Y C -1.023 175.011 175.900 0.223 0.000 0.997 67 Y CA -1.002 57.084 58.100 -0.024 0.000 1.025 67 Y CB 2.237 40.499 38.460 -0.329 0.000 1.263 67 Y HN 0.731 nan 8.280 nan 0.000 0.454 68 N N 1.563 120.541 118.700 0.463 0.000 2.610 68 N HA 0.677 5.417 4.740 0.000 0.000 0.264 68 N C -2.064 173.725 175.510 0.465 0.000 1.348 68 N CA -0.755 52.552 53.050 0.428 0.000 0.819 68 N CB 2.175 40.855 38.487 0.322 0.000 1.521 68 N HN 0.315 nan 8.380 nan 0.000 0.497 69 I N 0.788 121.597 120.570 0.397 0.000 2.466 69 I HA 0.521 4.691 4.170 0.000 0.000 0.289 69 I C 0.378 176.709 176.117 0.356 0.000 1.026 69 I CA -0.571 60.931 61.300 0.338 0.000 1.078 69 I CB 0.897 39.044 38.000 0.245 0.000 1.249 69 I HN 0.582 nan 8.210 nan 0.000 0.429 70 G N 4.118 113.142 108.800 0.373 0.000 2.389 70 G HA2 0.609 4.569 3.960 0.000 0.000 0.328 70 G HA3 0.609 4.569 3.960 0.000 0.000 0.328 70 G C -0.934 174.105 174.900 0.232 0.000 1.133 70 G CA -0.314 45.021 45.100 0.392 0.000 0.891 70 G HN 0.629 nan 8.290 nan 0.000 0.485 71 E N 0.188 120.480 120.200 0.153 0.000 2.263 71 E HA 0.610 4.960 4.350 0.000 0.000 0.268 71 E C -0.178 176.441 176.600 0.032 0.000 0.884 71 E CA -0.685 55.757 56.400 0.069 0.000 0.766 71 E CB 1.891 31.622 29.700 0.052 0.000 1.196 71 E HN 0.788 nan 8.360 nan 0.000 0.416 72 G N 2.706 111.509 108.800 0.004 0.000 2.682 72 G HA2 0.393 4.353 3.960 0.000 0.000 0.303 72 G HA3 0.393 4.353 3.960 0.000 0.000 0.303 72 G C -1.451 173.451 174.900 0.003 0.000 1.341 72 G CA -0.620 44.495 45.100 0.025 0.000 0.784 72 G HN 0.254 nan 8.290 nan 0.000 0.497 73 K N 0.474 120.905 120.400 0.052 0.000 2.270 73 K HA 0.449 4.769 4.320 0.000 0.000 0.255 73 K C -0.336 176.329 176.600 0.108 0.000 0.936 73 K CA -0.639 55.673 56.287 0.042 0.000 0.809 73 K CB 2.416 34.936 32.500 0.034 0.000 1.131 73 K HN 0.354 nan 8.250 nan 0.000 0.427 74 L N 2.993 124.276 121.223 0.100 0.000 2.456 74 L HA 0.024 4.364 4.340 0.000 0.000 0.272 74 L C 1.133 178.076 176.870 0.122 0.000 1.189 74 L CA 0.153 55.094 54.840 0.169 0.000 0.846 74 L CB 0.280 42.431 42.059 0.154 0.000 1.111 74 L HN 0.370 nan 8.230 nan 0.000 0.475 75 E N 1.079 121.355 120.200 0.127 0.000 2.392 75 E HA 0.009 4.359 4.350 0.000 0.000 0.256 75 E C 1.096 177.738 176.600 0.068 0.000 1.145 75 E CA 0.229 56.677 56.400 0.080 0.000 0.929 75 E CB 0.925 30.665 29.700 0.066 0.000 0.998 75 E HN 0.674 nan 8.360 nan 0.000 0.442 76 S N 0.011 115.740 115.700 0.049 0.000 2.469 76 S HA -0.165 4.305 4.470 0.000 0.000 0.238 76 S C 1.686 176.310 174.600 0.041 0.000 0.998 76 S CA 1.399 59.624 58.200 0.041 0.000 0.957 76 S CB -0.228 62.990 63.200 0.030 0.000 0.764 76 S HN 0.452 nan 8.310 nan 0.000 0.514 77 S N 0.523 116.248 115.700 0.040 0.000 2.461 77 S HA 0.510 4.980 4.470 0.000 0.000 0.228 77 S C 1.291 175.914 174.600 0.039 0.000 1.005 77 S CA 0.377 58.597 58.200 0.032 0.000 0.942 77 S CB -0.477 62.736 63.200 0.022 0.000 0.776 77 S HN 1.227 nan 8.310 nan 0.000 0.514 78 G N 0.908 109.743 108.800 0.058 0.000 2.286 78 G HA2 0.141 4.101 3.960 0.000 0.000 0.118 78 G HA3 0.141 4.101 3.960 0.000 0.000 0.118 78 G C -1.546 173.414 174.900 0.100 0.000 1.267 78 G CA -0.504 44.638 45.100 0.069 0.000 1.171 78 G HN 0.218 nan 8.290 nan 0.000 0.465 79 L N 2.371 123.637 121.223 0.072 0.000 2.423 79 L HA 0.615 4.955 4.340 0.000 0.000 0.249 79 L C 0.425 177.311 176.870 0.026 0.000 1.276 79 L CA 0.511 55.398 54.840 0.078 0.000 1.199 79 L CB -0.279 41.754 42.059 -0.043 0.000 1.407 79 L HN 0.623 nan 8.230 nan 0.000 0.410 80 Q N 2.610 122.479 119.800 0.115 0.000 2.284 80 Q HA 0.525 4.865 4.340 0.000 0.000 0.269 80 Q C -1.896 174.203 176.000 0.164 0.000 1.026 80 Q CA -0.776 55.038 55.803 0.018 0.000 0.831 80 Q CB 2.153 30.893 28.738 0.004 0.000 1.322 80 Q HN 0.335 nan 8.270 nan 0.000 0.419 81 Y N -1.262 119.072 120.300 0.057 0.000 2.519 81 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 81 Y C -1.230 174.666 175.900 -0.008 0.000 1.089 81 Y CA -0.997 57.132 58.100 0.048 0.000 1.025 81 Y CB 1.601 40.120 38.460 0.098 0.000 1.318 81 Y HN 0.321 nan 8.280 nan 0.000 0.452 82 T N 3.102 117.715 114.554 0.098 0.000 2.767 82 T HA 0.751 5.101 4.350 0.000 0.000 0.288 82 T C -0.312 174.372 174.700 -0.027 0.000 0.963 82 T CA -0.260 61.829 62.100 -0.018 0.000 1.019 82 T CB 0.804 69.666 68.868 -0.010 0.000 0.923 82 T HN 0.898 nan 8.240 nan 0.000 0.468 83 A N 4.056 126.730 122.820 -0.243 0.000 2.318 83 A HA 0.655 4.975 4.320 0.000 0.000 0.317 83 A C 0.142 177.615 177.584 -0.185 0.000 1.159 83 A CA -1.039 50.828 52.037 -0.283 0.000 0.799 83 A CB 0.755 19.368 19.000 -0.644 0.000 1.194 83 A HN 0.861 nan 8.150 nan 0.000 0.479 84 K N 0.987 121.374 120.400 -0.022 0.000 2.090 84 K HA 0.710 5.030 4.320 0.000 0.000 0.250 84 K C -0.994 175.712 176.600 0.176 0.000 1.004 84 K CA -0.393 55.913 56.287 0.031 0.000 0.919 84 K CB 0.772 33.247 32.500 -0.042 0.000 1.045 84 K HN 0.815 nan 8.250 nan 0.000 0.471 85 Y N -2.241 118.122 120.300 0.105 0.000 2.513 85 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 85 Y C -1.236 174.742 175.900 0.129 0.000 1.055 85 Y CA -1.378 56.823 58.100 0.168 0.000 1.020 85 Y CB 1.398 40.035 38.460 0.294 0.000 1.301 85 Y HN 0.421 nan 8.280 nan 0.000 0.453 86 K N 1.585 122.146 120.400 0.268 0.000 2.087 86 K HA 0.596 4.916 4.320 0.000 0.000 0.255 86 K C -0.839 175.936 176.600 0.292 0.000 0.988 86 K CA -0.889 55.516 56.287 0.197 0.000 0.915 86 K CB 1.494 34.094 32.500 0.167 0.000 1.043 86 K HN 0.783 nan 8.250 nan 0.000 0.457 87 T N 1.477 116.158 114.554 0.212 0.000 2.779 87 T HA 0.396 4.746 4.350 0.000 0.000 0.280 87 T C -0.354 174.465 174.700 0.198 0.000 0.987 87 T CA -0.779 61.453 62.100 0.220 0.000 0.966 87 T CB 1.029 69.984 68.868 0.145 0.000 0.933 87 T HN 0.470 nan 8.240 nan 0.000 0.442 88 V N 0.629 120.694 119.914 0.252 0.000 3.102 88 V HA 0.868 4.988 4.120 0.000 0.000 0.312 88 V C -0.676 175.543 176.094 0.208 0.000 1.135 88 V CA -1.314 61.121 62.300 0.225 0.000 1.022 88 V CB 2.135 34.124 31.823 0.276 0.000 1.056 88 V HN 0.785 nan 8.190 nan 0.000 0.436 89 D N 0.994 121.458 120.400 0.107 0.000 2.506 89 D HA 0.240 4.880 4.640 0.000 0.000 0.272 89 D C 0.990 177.101 176.300 -0.315 0.000 1.214 89 D CA -0.159 53.840 54.000 -0.001 0.000 1.067 89 D CB 0.758 41.572 40.800 0.023 0.000 1.117 89 D HN 0.816 nan 8.370 nan 0.000 0.578 90 K N -0.947 119.120 120.400 -0.554 0.000 2.362 90 K HA -0.073 4.247 4.320 0.000 0.000 0.200 90 K C 0.808 177.345 176.600 -0.104 0.000 1.046 90 K CA 0.662 56.486 56.287 -0.773 0.000 0.952 90 K CB -0.059 32.164 32.500 -0.461 0.000 0.753 90 K HN 0.004 nan 8.250 nan 0.000 0.466 91 K N 1.162 121.546 120.400 -0.028 0.000 2.374 91 K HA 0.133 4.453 4.320 0.000 0.000 0.196 91 K C -0.163 176.476 176.600 0.065 0.000 1.023 91 K CA 0.144 56.453 56.287 0.037 0.000 1.103 91 K CB 0.361 32.873 32.500 0.020 0.000 0.848 91 K HN 0.239 nan 8.250 nan 0.000 0.528 92 K N -0.641 119.835 120.400 0.126 0.000 3.391 92 K HA -0.171 4.149 4.320 0.000 0.000 0.307 92 K C -0.171 176.489 176.600 0.100 0.000 1.304 92 K CA 0.641 57.022 56.287 0.156 0.000 0.904 92 K CB -1.869 30.675 32.500 0.074 0.000 1.293 92 K HN 0.292 nan 8.250 nan 0.000 0.470 93 A N 1.040 123.905 122.820 0.075 0.000 2.520 93 A HA 0.308 4.628 4.320 0.000 0.000 0.245 93 A C 0.639 178.272 177.584 0.081 0.000 1.072 93 A CA -0.086 51.989 52.037 0.063 0.000 0.761 93 A CB 0.442 19.470 19.000 0.046 0.000 1.004 93 A HN 0.123 nan 8.150 nan 0.000 0.499 94 V N 5.096 125.053 119.914 0.072 0.000 2.470 94 V HA 0.051 4.171 4.120 0.000 0.000 0.276 94 V C 1.210 177.342 176.094 0.064 0.000 1.040 94 V CA 0.255 62.602 62.300 0.077 0.000 1.008 94 V CB 0.440 32.301 31.823 0.064 0.000 0.990 94 V HN 0.878 nan 8.190 nan 0.000 0.477 95 L N 3.654 124.921 121.223 0.074 0.000 2.200 95 L HA 0.243 4.583 4.340 0.000 0.000 0.200 95 L C 0.799 177.694 176.870 0.042 0.000 1.072 95 L CA 0.918 55.793 54.840 0.057 0.000 0.787 95 L CB -0.010 42.090 42.059 0.069 0.000 0.957 95 L HN 0.502 nan 8.230 nan 0.000 0.459 96 K N 0.216 120.645 120.400 0.048 0.000 2.482 96 K HA 0.301 4.621 4.320 0.000 0.000 0.251 96 K C -0.859 175.757 176.600 0.027 0.000 0.936 96 K CA -0.696 55.606 56.287 0.024 0.000 0.791 96 K CB 2.510 35.015 32.500 0.008 0.000 1.213 96 K HN -0.170 nan 8.250 nan 0.000 0.428 97 E N 1.130 121.335 120.200 0.008 0.000 2.392 97 E HA 0.148 4.498 4.350 0.000 0.000 0.259 97 E C -0.009 176.568 176.600 -0.038 0.000 1.108 97 E CA -0.194 56.206 56.400 0.001 0.000 0.916 97 E CB 0.803 30.502 29.700 -0.002 0.000 0.989 97 E HN 0.707 nan 8.360 nan 0.000 0.432 98 A N 2.186 124.982 122.820 -0.041 0.000 2.520 98 A HA 0.095 4.415 4.320 0.000 0.000 0.235 98 A C 0.211 177.731 177.584 -0.107 0.000 1.065 98 A CA 0.192 52.166 52.037 -0.105 0.000 0.764 98 A CB -0.031 18.937 19.000 -0.052 0.000 1.002 98 A HN 0.622 nan 8.150 nan 0.000 0.502 99 D N -0.528 119.778 120.400 -0.156 0.000 2.723 99 D HA 0.462 5.102 4.640 0.000 0.000 0.247 99 D C 0.219 176.463 176.300 -0.093 0.000 1.134 99 D CA -0.302 53.633 54.000 -0.107 0.000 1.099 99 D CB 0.406 41.143 40.800 -0.106 0.000 1.287 99 D HN 0.314 nan 8.370 nan 0.000 0.634 100 E N -1.715 118.445 120.200 -0.067 0.000 2.526 100 E HA 0.114 4.464 4.350 0.000 0.000 0.208 100 E C 0.937 177.511 176.600 -0.042 0.000 0.997 100 E CA 0.186 56.558 56.400 -0.048 0.000 0.961 100 E CB 0.158 29.838 29.700 -0.032 0.000 1.030 100 E HN 0.473 nan 8.360 nan 0.000 0.483 101 K N -1.177 119.192 120.400 -0.052 0.000 2.335 101 K HA 0.196 4.516 4.320 0.000 0.000 0.195 101 K C 0.111 176.694 176.600 -0.028 0.000 1.058 101 K CA -0.069 56.197 56.287 -0.035 0.000 0.988 101 K CB 0.269 32.749 32.500 -0.032 0.000 0.880 101 K HN -0.130 nan 8.250 nan 0.000 0.513 102 N N 2.140 120.801 118.700 -0.066 0.000 2.425 102 N HA 0.137 4.877 4.740 0.000 0.000 0.268 102 N C -0.981 174.543 175.510 0.023 0.000 0.991 102 N CA -0.019 53.013 53.050 -0.030 0.000 0.931 102 N CB 1.888 40.282 38.487 -0.154 0.000 1.130 102 N HN 0.353 nan 8.380 nan 0.000 0.493 103 S N 0.930 116.747 115.700 0.195 0.000 2.625 103 S HA 0.667 5.137 4.470 0.000 0.000 0.271 103 S C -1.412 173.369 174.600 0.302 0.000 1.161 103 S CA -0.871 57.469 58.200 0.233 0.000 0.820 103 S CB 1.403 64.638 63.200 0.059 0.000 1.137 103 S HN 0.475 nan 8.310 nan 0.000 0.470 104 Y N -1.281 119.106 120.300 0.146 0.000 2.499 104 Y HA 0.829 5.379 4.550 -0.000 0.000 0.347 104 Y C -0.681 175.215 175.900 -0.006 0.000 0.987 104 Y CA -0.984 57.127 58.100 0.018 0.000 1.044 104 Y CB 1.357 39.777 38.460 -0.066 0.000 1.245 104 Y HN 0.608 nan 8.280 nan 0.000 0.461 105 T N 5.050 119.630 114.554 0.043 0.000 2.758 105 T HA 0.471 4.821 4.350 0.000 0.000 0.285 105 T C -1.032 173.622 174.700 -0.078 0.000 0.981 105 T CA -0.470 61.598 62.100 -0.052 0.000 0.965 105 T CB 0.735 69.588 68.868 -0.025 0.000 0.927 105 T HN 0.762 nan 8.240 nan 0.000 0.448 106 L N 3.749 124.818 121.223 -0.257 0.000 2.313 106 L HA 0.629 4.969 4.340 0.000 0.000 0.283 106 L C -0.511 176.123 176.870 -0.393 0.000 1.013 106 L CA -0.212 54.415 54.840 -0.355 0.000 0.816 106 L CB 1.291 43.049 42.059 -0.502 0.000 1.236 106 L HN 0.588 nan 8.230 nan 0.000 0.419 107 T N 3.775 118.205 114.554 -0.207 0.000 2.824 107 T HA 0.425 4.775 4.350 0.000 0.000 0.282 107 T C -0.629 173.970 174.700 -0.168 0.000 0.993 107 T CA -0.410 61.596 62.100 -0.156 0.000 0.967 107 T CB 1.842 70.675 68.868 -0.057 0.000 0.960 107 T HN 0.235 nan 8.240 nan 0.000 0.441 108 V N 5.004 124.782 119.914 -0.227 0.000 2.364 108 V HA 0.269 4.389 4.120 0.000 0.000 0.272 108 V C 0.926 176.937 176.094 -0.138 0.000 1.036 108 V CA -0.300 61.836 62.300 -0.274 0.000 0.880 108 V CB 0.879 32.400 31.823 -0.504 0.000 0.991 108 V HN 0.849 nan 8.190 nan 0.000 0.460 109 L N 2.638 123.815 121.223 -0.077 0.000 2.354 109 L HA 0.369 4.709 4.340 0.000 0.000 0.212 109 L C 0.691 177.544 176.870 -0.029 0.000 1.091 109 L CA 0.569 55.395 54.840 -0.023 0.000 0.828 109 L CB 0.293 42.379 42.059 0.045 0.000 0.973 109 L HN 0.662 nan 8.230 nan 0.000 0.461 110 E N -0.354 119.816 120.200 -0.050 0.000 2.380 110 E HA 0.679 5.029 4.350 0.000 0.000 0.281 110 E C -1.833 174.739 176.600 -0.047 0.000 0.999 110 E CA -0.339 56.039 56.400 -0.037 0.000 0.800 110 E CB 2.052 31.737 29.700 -0.025 0.000 1.228 110 E HN 0.025 nan 8.360 nan 0.000 0.436 111 A N 3.047 125.868 122.820 0.003 0.000 2.512 111 A HA 0.643 4.963 4.320 0.000 0.000 0.294 111 A C -1.591 176.060 177.584 0.111 0.000 1.054 111 A CA -0.387 51.688 52.037 0.062 0.000 0.756 111 A CB 0.869 19.944 19.000 0.125 0.000 1.293 111 A HN 0.659 nan 8.150 nan 0.000 0.395 112 D N 0.213 120.702 120.400 0.147 0.000 2.801 112 D HA 0.392 5.032 4.640 0.000 0.000 0.277 112 D C -0.084 176.341 176.300 0.209 0.000 1.125 112 D CA -0.281 53.805 54.000 0.144 0.000 1.102 112 D CB 0.201 41.056 40.800 0.091 0.000 1.400 112 D HN 0.126 nan 8.370 nan 0.000 0.601 113 D N -1.093 119.406 120.400 0.165 0.000 2.263 113 D HA -0.078 4.562 4.640 0.000 0.000 0.208 113 D C 1.343 177.790 176.300 0.245 0.000 0.971 113 D CA 1.837 55.943 54.000 0.176 0.000 0.867 113 D CB 0.077 40.941 40.800 0.107 0.000 0.929 113 D HN 0.422 nan 8.370 nan 0.000 0.492 114 S N -1.886 113.944 115.700 0.217 0.000 2.589 114 S HA 0.246 4.716 4.470 0.000 0.000 0.235 114 S C 0.640 175.346 174.600 0.177 0.000 1.051 114 S CA -0.380 57.948 58.200 0.213 0.000 0.978 114 S CB 1.079 64.361 63.200 0.137 0.000 0.929 114 S HN -0.060 nan 8.310 nan 0.000 0.523 115 S N 0.078 115.915 115.700 0.227 0.000 2.596 115 S HA 0.890 5.360 4.470 0.000 0.000 0.270 115 S C -1.060 173.522 174.600 -0.030 0.000 1.155 115 S CA -0.386 57.907 58.200 0.153 0.000 0.827 115 S CB 1.728 64.968 63.200 0.066 0.000 1.130 115 S HN 0.922 nan 8.310 nan 0.000 0.467 116 A N 0.618 123.259 122.820 -0.298 0.000 2.609 116 A HA 0.871 5.191 4.320 0.000 0.000 0.291 116 A C -2.209 175.249 177.584 -0.211 0.000 1.096 116 A CA -0.607 51.223 52.037 -0.344 0.000 0.684 116 A CB 1.383 19.947 19.000 -0.727 0.000 1.282 116 A HN 0.807 nan 8.150 nan 0.000 0.412 117 L N 1.396 122.544 121.223 -0.125 0.000 2.381 117 L HA 0.805 5.145 4.340 0.000 0.000 0.274 117 L C -0.668 176.197 176.870 -0.009 0.000 0.988 117 L CA -0.454 54.372 54.840 -0.023 0.000 0.824 117 L CB 1.767 43.837 42.059 0.019 0.000 1.263 117 L HN 1.337 nan 8.230 nan 0.000 0.410 118 V N 1.505 121.446 119.914 0.045 0.000 3.040 118 V HA 0.663 4.783 4.120 0.000 0.000 0.312 118 V C -1.327 174.815 176.094 0.080 0.000 1.115 118 V CA -0.553 61.756 62.300 0.015 0.000 0.998 118 V CB 1.841 33.636 31.823 -0.046 0.000 1.042 118 V HN 0.975 nan 8.190 nan 0.000 0.433 119 H N 3.002 122.007 119.070 -0.109 0.000 2.524 119 H HA 0.753 5.309 4.556 -0.000 0.000 0.353 119 H C -1.771 173.420 175.328 -0.228 0.000 1.136 119 H CA -0.954 54.939 56.048 -0.258 0.000 1.193 119 H CB 2.028 31.557 29.762 -0.390 0.000 1.558 119 H HN 0.793 nan 8.280 nan 0.000 0.515 120 I N 4.505 124.525 120.570 -0.917 0.000 2.500 120 I HA 0.114 4.284 4.170 0.000 0.000 0.286 120 I C -0.605 175.123 176.117 -0.647 0.000 1.063 120 I CA -0.604 60.360 61.300 -0.560 0.000 1.062 120 I CB 1.777 39.556 38.000 -0.368 0.000 1.223 120 I HN 0.469 nan 8.210 nan 0.000 0.435 121 c N 7.743 126.148 118.600 -0.324 0.000 2.281 121 c HA 0.687 5.257 4.570 0.000 0.000 0.325 121 c C -0.470 173.598 174.090 -0.036 0.000 1.282 121 c CA -0.506 55.737 56.329 -0.143 0.000 1.640 121 c CB 0.397 42.907 42.510 0.001 0.000 2.288 121 c HN 0.678 nan 8.230 nan 0.000 0.507 122 L N 7.520 128.716 121.223 -0.045 0.000 2.295 122 L HA 0.703 5.043 4.340 0.000 0.000 0.285 122 L C -0.147 176.739 176.870 0.026 0.000 1.035 122 L CA 0.339 55.186 54.840 0.011 0.000 0.806 122 L CB 0.606 42.629 42.059 -0.061 0.000 1.214 122 L HN 0.729 nan 8.230 nan 0.000 0.426 123 R N 3.690 124.233 120.500 0.071 0.000 2.744 123 R HA 0.530 4.870 4.340 0.000 0.000 0.279 123 R C -1.348 174.991 176.300 0.065 0.000 0.977 123 R CA -0.847 55.284 56.100 0.052 0.000 0.906 123 R CB 2.360 32.686 30.300 0.044 0.000 1.197 123 R HN 0.636 nan 8.270 nan 0.000 0.463 124 E N 1.083 121.304 120.200 0.035 0.000 2.283 124 E HA 0.324 4.674 4.350 0.000 0.000 0.258 124 E C 0.152 176.758 176.600 0.009 0.000 0.893 124 E CA -0.030 56.385 56.400 0.025 0.000 0.798 124 E CB 1.313 31.026 29.700 0.021 0.000 1.242 124 E HN 0.769 nan 8.360 nan 0.000 0.414 125 G N 3.294 112.097 108.800 0.004 0.000 2.651 125 G HA2 -0.432 3.528 3.960 0.000 0.000 0.315 125 G HA3 -0.432 3.528 3.960 0.000 0.000 0.315 125 G C 0.892 175.794 174.900 0.002 0.000 1.258 125 G CA 0.722 45.821 45.100 -0.001 0.000 1.002 125 G HN 1.003 nan 8.290 nan 0.000 0.551 126 S N 0.190 115.890 115.700 0.000 0.000 2.607 126 S HA 0.294 4.764 4.470 0.000 0.000 0.224 126 S C 0.725 175.326 174.600 0.002 0.000 0.969 126 S CA 1.465 59.666 58.200 0.001 0.000 0.927 126 S CB 0.199 63.398 63.200 -0.001 0.000 0.772 126 S HN 0.568 nan 8.310 nan 0.000 0.533 127 K N 2.444 122.845 120.400 0.003 0.000 2.221 127 K HA 0.483 4.803 4.320 0.000 0.000 0.258 127 K C -1.301 175.302 176.600 0.005 0.000 0.944 127 K CA -0.751 55.537 56.287 0.002 0.000 0.823 127 K CB 0.986 33.486 32.500 -0.001 0.000 1.113 127 K HN 0.082 nan 8.250 nan 0.000 0.431 128 D N 2.892 123.294 120.400 0.004 0.000 2.317 128 D HA 0.146 4.786 4.640 0.000 0.000 0.252 128 D C 1.113 177.410 176.300 -0.005 0.000 1.174 128 D CA -0.140 53.862 54.000 0.003 0.000 0.866 128 D CB 1.034 41.836 40.800 0.004 0.000 1.127 128 D HN 0.288 nan 8.370 nan 0.000 0.467 129 L N 0.930 122.147 121.223 -0.011 0.000 2.253 129 L HA 0.269 4.609 4.340 0.000 0.000 0.205 129 L C 1.259 178.108 176.870 -0.036 0.000 1.078 129 L CA 0.305 55.132 54.840 -0.023 0.000 0.805 129 L CB 0.205 42.247 42.059 -0.027 0.000 0.963 129 L HN 0.374 nan 8.230 nan 0.000 0.459 130 G N -0.737 108.034 108.800 -0.049 0.000 2.766 130 G HA2 0.292 4.252 3.960 0.000 0.000 0.297 130 G HA3 0.292 4.252 3.960 0.000 0.000 0.297 130 G C -2.252 172.591 174.900 -0.094 0.000 1.431 130 G CA -0.331 44.727 45.100 -0.070 0.000 1.042 130 G HN -0.152 nan 8.290 nan 0.000 0.542 131 D N 1.220 121.566 120.400 -0.090 0.000 2.391 131 D HA 0.578 5.218 4.640 0.000 0.000 0.245 131 D C -1.380 174.814 176.300 -0.177 0.000 1.069 131 D CA -0.440 53.476 54.000 -0.140 0.000 0.831 131 D CB 2.373 43.164 40.800 -0.014 0.000 1.204 131 D HN 0.224 nan 8.370 nan 0.000 0.503 132 L N 4.677 125.684 121.223 -0.359 0.000 2.436 132 L HA 0.423 4.763 4.340 0.000 0.000 0.268 132 L C -1.862 174.833 176.870 -0.292 0.000 0.974 132 L CA -0.576 54.134 54.840 -0.217 0.000 0.826 132 L CB 1.726 43.669 42.059 -0.194 0.000 1.291 132 L HN 0.310 nan 8.230 nan 0.000 0.406 133 Y N 1.998 122.286 120.300 -0.019 0.000 2.342 133 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 133 Y C 0.449 176.478 175.900 0.216 0.000 1.067 133 Y CA -0.329 57.831 58.100 0.100 0.000 1.128 133 Y CB 2.018 40.564 38.460 0.143 0.000 1.200 133 Y HN 0.609 nan 8.280 nan 0.000 0.464 134 T N -0.167 114.608 114.554 0.369 0.000 2.881 134 T HA 0.643 4.993 4.350 0.000 0.000 0.290 134 T C -1.001 173.869 174.700 0.283 0.000 1.000 134 T CA -0.873 61.439 62.100 0.354 0.000 0.978 134 T CB 0.872 69.865 68.868 0.209 0.000 0.997 134 T HN 0.297 nan 8.240 nan 0.000 0.443 135 V N 4.540 124.629 119.914 0.292 0.000 2.498 135 V HA 0.489 4.609 4.120 0.000 0.000 0.279 135 V C -0.023 176.164 176.094 0.154 0.000 1.048 135 V CA -0.617 61.771 62.300 0.146 0.000 0.967 135 V CB 0.863 32.743 31.823 0.094 0.000 0.988 135 V HN 0.797 nan 8.190 nan 0.000 0.473 136 L N 4.817 126.060 121.223 0.033 0.000 2.381 136 L HA 0.775 5.115 4.340 0.000 0.000 0.268 136 L C 0.065 177.030 176.870 0.158 0.000 0.997 136 L CA -0.406 54.469 54.840 0.058 0.000 0.818 136 L CB 2.467 44.330 42.059 -0.327 0.000 1.310 136 L HN 0.790 nan 8.230 nan 0.000 0.416 137 T N -4.056 110.696 114.554 0.330 0.000 2.916 137 T HA 0.392 4.742 4.350 0.000 0.000 0.292 137 T C 0.421 175.313 174.700 0.321 0.000 1.064 137 T CA -0.723 61.559 62.100 0.303 0.000 1.011 137 T CB 1.654 70.627 68.868 0.174 0.000 1.152 137 T HN 0.469 nan 8.240 nan 0.000 0.510 138 H N 0.143 119.325 119.070 0.186 0.000 2.551 138 H HA 0.278 4.833 4.556 -0.000 0.000 0.266 138 H C 0.054 175.429 175.328 0.078 0.000 0.977 138 H CA 0.497 56.533 56.048 -0.020 0.000 1.163 138 H CB 0.410 30.051 29.762 -0.202 0.000 1.381 138 H HN 0.537 nan 8.280 nan 0.000 0.581 139 Q N 0.088 119.950 119.800 0.104 0.000 2.423 139 Q HA 0.257 4.597 4.340 0.000 0.000 0.278 139 Q C -0.303 175.389 176.000 -0.513 0.000 1.097 139 Q CA -0.735 54.930 55.803 -0.230 0.000 0.809 139 Q CB 2.392 31.046 28.738 -0.141 0.000 1.391 139 Q HN -0.025 nan 8.270 nan 0.000 0.428 140 K N 1.742 121.528 120.400 -1.023 0.000 2.491 140 K HA -0.125 4.195 4.320 0.000 0.000 0.279 140 K C -0.639 175.798 176.600 -0.272 0.000 1.026 140 K CA 0.666 56.516 56.287 -0.729 0.000 1.070 140 K CB 0.111 32.216 32.500 -0.658 0.000 0.887 140 K HN 0.620 nan 8.250 nan 0.000 0.481 141 D N 0.471 120.792 120.400 -0.132 0.000 3.077 141 D HA -0.213 4.427 4.640 0.000 0.000 0.217 141 D C -0.276 176.005 176.300 -0.032 0.000 1.162 141 D CA 1.380 55.350 54.000 -0.050 0.000 0.943 141 D CB -1.307 39.469 40.800 -0.040 0.000 1.122 141 D HN 0.711 nan 8.370 nan 0.000 0.413 142 A N 0.545 123.343 122.820 -0.036 0.000 2.483 142 A HA 0.204 4.524 4.320 0.000 0.000 0.238 142 A C 0.811 178.418 177.584 0.037 0.000 1.070 142 A CA 0.203 52.241 52.037 0.002 0.000 0.770 142 A CB 0.488 19.498 19.000 0.016 0.000 1.008 142 A HN 0.011 nan 8.150 nan 0.000 0.497 143 E N 1.840 122.062 120.200 0.038 0.000 2.360 143 E HA 0.283 4.633 4.350 0.000 0.000 0.269 143 E C -2.248 174.386 176.600 0.057 0.000 1.022 143 E CA -1.616 54.814 56.400 0.051 0.000 0.887 143 E CB -0.155 29.564 29.700 0.032 0.000 0.990 143 E HN 0.385 nan 8.360 nan 0.000 0.426 144 P HA -0.009 nan 4.420 nan 0.000 0.272 144 P C -0.176 177.131 177.300 0.012 0.000 1.223 144 P CA -0.243 62.881 63.100 0.039 0.000 0.784 144 P CB 0.473 32.175 31.700 0.005 0.000 0.923 145 S N 0.808 116.517 115.700 0.015 0.000 2.579 145 S HA 0.285 4.755 4.470 0.000 0.000 0.275 145 S C 1.461 176.051 174.600 -0.015 0.000 1.345 145 S CA -0.010 58.195 58.200 0.010 0.000 1.031 145 S CB 0.524 63.740 63.200 0.026 0.000 0.892 145 S HN 0.514 nan 8.310 nan 0.000 0.529 146 A N 2.182 124.994 122.820 -0.013 0.000 1.940 146 A HA -0.151 4.169 4.320 0.000 0.000 0.219 146 A C 2.182 179.749 177.584 -0.028 0.000 1.176 146 A CA 1.876 53.898 52.037 -0.025 0.000 0.631 146 A CB -0.885 18.105 19.000 -0.017 0.000 0.814 146 A HN 0.962 nan 8.150 nan 0.000 0.446 147 K N -0.366 120.025 120.400 -0.015 0.000 2.026 147 K HA -0.112 4.208 4.320 0.000 0.000 0.208 147 K C 1.809 178.392 176.600 -0.028 0.000 1.048 147 K CA 1.762 58.041 56.287 -0.014 0.000 0.929 147 K CB -0.266 32.236 32.500 0.003 0.000 0.713 147 K HN 0.260 nan 8.250 nan 0.000 0.439 148 V N 1.613 121.507 119.914 -0.033 0.000 2.427 148 V HA -0.200 3.920 4.120 0.000 0.000 0.248 148 V C 2.119 178.158 176.094 -0.092 0.000 1.051 148 V CA 1.651 63.918 62.300 -0.054 0.000 1.048 148 V CB -0.346 31.447 31.823 -0.050 0.000 0.666 148 V HN 0.340 nan 8.190 nan 0.000 0.456 149 K N -0.034 120.306 120.400 -0.101 0.000 2.063 149 K HA -0.190 4.130 4.320 0.000 0.000 0.208 149 K C 2.510 179.041 176.600 -0.115 0.000 1.048 149 K CA 1.693 57.895 56.287 -0.140 0.000 0.928 149 K CB -0.411 32.013 32.500 -0.126 0.000 0.713 149 K HN 0.388 nan 8.250 nan 0.000 0.442 150 S N 0.570 116.224 115.700 -0.077 0.000 2.370 150 S HA -0.180 4.290 4.470 0.000 0.000 0.226 150 S C 2.028 176.594 174.600 -0.057 0.000 1.033 150 S CA 1.342 59.506 58.200 -0.059 0.000 1.011 150 S CB -0.201 62.975 63.200 -0.040 0.000 0.852 150 S HN 0.395 nan 8.310 nan 0.000 0.457 151 A N 0.568 123.355 122.820 -0.056 0.000 1.969 151 A HA 0.025 4.345 4.320 0.000 0.000 0.218 151 A C 2.283 179.833 177.584 -0.057 0.000 1.169 151 A CA 1.547 53.557 52.037 -0.045 0.000 0.635 151 A CB -0.837 18.142 19.000 -0.034 0.000 0.810 151 A HN 0.452 nan 8.150 nan 0.000 0.445 152 V N -0.334 119.522 119.914 -0.096 0.000 2.295 152 V HA -0.235 3.885 4.120 0.000 0.000 0.246 152 V C 2.732 178.768 176.094 -0.097 0.000 1.049 152 V CA 2.537 64.763 62.300 -0.125 0.000 1.024 152 V CB -1.208 30.460 31.823 -0.258 0.000 0.648 152 V HN 0.598 nan 8.190 nan 0.000 0.447 153 T N -0.843 113.658 114.554 -0.088 0.000 2.812 153 T HA -0.205 4.145 4.350 0.000 0.000 0.264 153 T C 1.920 176.590 174.700 -0.051 0.000 1.042 153 T CA 1.314 63.374 62.100 -0.066 0.000 1.140 153 T CB -0.242 68.589 68.868 -0.062 0.000 0.870 153 T HN 0.512 nan 8.240 nan 0.000 0.445 154 Q N 0.656 120.429 119.800 -0.046 0.000 2.234 154 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 154 Q C 2.277 178.259 176.000 -0.031 0.000 0.980 154 Q CA 1.281 57.065 55.803 -0.032 0.000 0.869 154 Q CB -0.196 28.526 28.738 -0.025 0.000 0.912 154 Q HN 0.519 nan 8.270 nan 0.000 0.436 155 A N -0.431 122.362 122.820 -0.045 0.000 2.251 155 A HA 0.327 4.647 4.320 0.000 0.000 0.209 155 A C 1.410 178.953 177.584 -0.069 0.000 1.187 155 A CA 0.680 52.688 52.037 -0.048 0.000 0.823 155 A CB -0.159 18.799 19.000 -0.069 0.000 0.846 155 A HN 0.431 nan 8.150 nan 0.000 0.486 156 G N -1.382 107.382 108.800 -0.060 0.000 2.141 156 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 156 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 156 G C 0.027 174.891 174.900 -0.060 0.000 0.982 156 G CA 0.401 45.471 45.100 -0.051 0.000 0.662 156 G HN 0.441 nan 8.290 nan 0.000 0.527 157 L N -0.945 120.234 121.223 -0.073 0.000 2.335 157 L HA 0.714 5.054 4.340 0.000 0.000 0.268 157 L C 0.528 177.402 176.870 0.006 0.000 1.016 157 L CA -1.018 53.800 54.840 -0.037 0.000 0.805 157 L CB 1.483 43.519 42.059 -0.038 0.000 1.311 157 L HN 0.079 nan 8.230 nan 0.000 0.456 158 Q N 0.699 120.540 119.800 0.068 0.000 2.339 158 Q HA 0.180 4.520 4.340 0.000 0.000 0.268 158 Q C 0.377 176.434 176.000 0.093 0.000 1.027 158 Q CA -0.518 55.309 55.803 0.040 0.000 0.759 158 Q CB 2.242 30.999 28.738 0.031 0.000 1.244 158 Q HN 0.453 nan 8.270 nan 0.000 0.464 159 L N 2.794 123.952 121.223 -0.109 0.000 2.081 159 L HA -0.248 4.092 4.340 0.000 0.000 0.212 159 L C 2.095 178.904 176.870 -0.102 0.000 1.080 159 L CA 2.676 57.297 54.840 -0.365 0.000 0.754 159 L CB -0.485 41.282 42.059 -0.487 0.000 0.893 159 L HN 0.747 nan 8.230 nan 0.000 0.433 160 S N -1.607 114.078 115.700 -0.024 0.000 2.440 160 S HA -0.260 4.210 4.470 0.000 0.000 0.238 160 S C 1.776 176.431 174.600 0.092 0.000 1.010 160 S CA 1.365 59.581 58.200 0.027 0.000 0.972 160 S CB -0.609 62.595 63.200 0.008 0.000 0.774 160 S HN 0.735 nan 8.310 nan 0.000 0.501 161 Q N -0.417 119.474 119.800 0.152 0.000 2.424 161 Q HA 0.264 4.604 4.340 0.000 0.000 0.204 161 Q C -0.440 175.647 176.000 0.144 0.000 0.933 161 Q CA -0.093 55.782 55.803 0.120 0.000 0.929 161 Q CB 0.017 28.799 28.738 0.073 0.000 1.037 161 Q HN 0.523 nan 8.270 nan 0.000 0.511 162 F N 0.526 120.445 119.950 -0.051 0.000 2.485 162 F HA 0.000 4.527 4.527 0.000 0.000 0.327 162 F C 0.623 176.334 175.800 -0.150 0.000 1.203 162 F CA -0.740 57.215 58.000 -0.075 0.000 1.295 162 F CB 0.339 39.339 39.000 0.000 0.000 1.191 162 F HN -0.292 nan 8.300 nan 0.000 0.588 163 V N 1.992 121.762 119.914 -0.239 0.000 2.455 163 V HA 0.346 4.466 4.120 0.000 0.000 0.273 163 V C 0.661 176.611 176.094 -0.239 0.000 1.045 163 V CA -0.704 61.353 62.300 -0.406 0.000 0.976 163 V CB 0.512 31.772 31.823 -0.938 0.000 0.993 163 V HN 0.859 nan 8.190 nan 0.000 0.475 164 G N 2.764 111.509 108.800 -0.092 0.000 2.355 164 G HA2 0.359 4.319 3.960 0.000 0.000 0.276 164 G HA3 0.359 4.319 3.960 0.000 0.000 0.276 164 G C 0.958 175.803 174.900 -0.093 0.000 1.198 164 G CA 0.337 45.340 45.100 -0.162 0.000 0.876 164 G HN 0.874 nan 8.290 nan 0.000 0.478 165 T N 0.079 114.600 114.554 -0.055 0.000 3.081 165 T HA 0.035 4.385 4.350 0.000 0.000 0.255 165 T C 1.868 176.609 174.700 0.068 0.000 1.113 165 T CA 0.498 62.656 62.100 0.097 0.000 1.082 165 T CB 0.073 69.073 68.868 0.219 0.000 0.939 165 T HN 0.472 nan 8.240 nan 0.000 0.506 166 K N 1.319 121.722 120.400 0.005 0.000 2.063 166 K HA -0.166 4.154 4.320 0.000 0.000 0.208 166 K C 1.040 177.654 176.600 0.025 0.000 1.048 166 K CA 1.780 58.077 56.287 0.017 0.000 0.928 166 K CB -0.297 32.197 32.500 -0.010 0.000 0.713 166 K HN 0.275 nan 8.250 nan 0.000 0.442 167 D N 0.642 121.053 120.400 0.018 0.000 2.363 167 D HA -0.036 4.604 4.640 0.000 0.000 0.226 167 D C 1.520 177.842 176.300 0.037 0.000 1.020 167 D CA 0.373 54.386 54.000 0.022 0.000 0.892 167 D CB 0.154 40.963 40.800 0.015 0.000 0.900 167 D HN 0.264 nan 8.370 nan 0.000 0.531 168 L N -0.484 120.773 121.223 0.057 0.000 2.492 168 L HA 0.117 4.457 4.340 0.000 0.000 0.223 168 L C 1.281 178.199 176.870 0.080 0.000 1.132 168 L CA 0.386 55.272 54.840 0.076 0.000 0.850 168 L CB -0.179 41.952 42.059 0.119 0.000 0.966 168 L HN 0.078 nan 8.230 nan 0.000 0.454 169 G N 0.118 108.952 108.800 0.056 0.000 2.212 169 G HA2 -0.249 3.711 3.960 0.000 0.000 0.255 169 G HA3 -0.249 3.711 3.960 0.000 0.000 0.255 169 G C 0.246 175.152 174.900 0.010 0.000 1.062 169 G CA -0.129 44.996 45.100 0.041 0.000 0.815 169 G HN 0.294 nan 8.290 nan 0.000 0.497 170 c N 0.452 119.021 118.600 -0.051 0.000 2.665 170 c HA 0.442 5.012 4.570 0.000 0.000 0.416 170 c C 0.623 174.340 174.090 -0.622 0.000 1.305 170 c CA -0.100 56.043 56.329 -0.310 0.000 1.903 170 c CB 0.733 43.061 42.510 -0.302 0.000 2.704 170 c HN 0.602 nan 8.230 nan 0.000 0.629 171 Q N 1.419 120.469 119.800 -1.249 0.000 2.321 171 Q HA 0.455 4.795 4.340 0.000 0.000 0.270 171 Q C -1.270 174.263 176.000 -0.778 0.000 1.032 171 Q CA -0.321 54.925 55.803 -0.930 0.000 0.784 171 Q CB 1.874 30.071 28.738 -0.901 0.000 1.264 171 Q HN 0.730 nan 8.270 nan 0.000 0.448 172 Y N 0.184 120.384 120.300 -0.167 0.000 2.534 172 Y HA 0.344 4.894 4.550 0.000 0.000 0.329 172 Y C 0.378 176.094 175.900 -0.307 0.000 1.154 172 Y CA -0.946 56.998 58.100 -0.259 0.000 1.192 172 Y CB 1.273 39.694 38.460 -0.063 0.000 1.275 172 Y HN 0.390 nan 8.280 nan 0.000 0.491 173 D N 0.899 121.060 120.400 -0.399 0.000 2.438 173 D HA 0.158 4.798 4.640 0.000 0.000 0.257 173 D C -0.336 175.944 176.300 -0.032 0.000 1.148 173 D CA -0.204 53.725 54.000 -0.119 0.000 0.902 173 D CB 0.485 41.298 40.800 0.021 0.000 1.062 173 D HN 0.543 nan 8.370 nan 0.000 0.518 174 D N 2.008 122.421 120.400 0.022 0.000 2.317 174 D HA -0.104 4.536 4.640 0.000 0.000 0.211 174 D C 1.453 177.773 176.300 0.032 0.000 0.966 174 D CA 0.678 54.693 54.000 0.025 0.000 0.876 174 D CB 0.586 41.411 40.800 0.041 0.000 0.927 174 D HN 0.412 nan 8.370 nan 0.000 0.519 175 Q N -0.103 119.732 119.800 0.058 0.000 2.084 175 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 175 Q C 1.866 177.905 176.000 0.066 0.000 0.978 175 Q CA 0.672 56.506 55.803 0.052 0.000 0.844 175 Q CB -0.590 28.184 28.738 0.059 0.000 0.898 175 Q HN 0.340 nan 8.270 nan 0.000 0.426 176 F N 1.037 120.997 119.950 0.016 0.000 2.102 176 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 176 F C 2.023 177.853 175.800 0.051 0.000 1.105 176 F CA 1.911 59.941 58.000 0.050 0.000 1.239 176 F CB -0.505 38.588 39.000 0.156 0.000 0.991 176 F HN 0.188 nan 8.300 nan 0.000 0.474 177 T N -2.256 112.343 114.554 0.075 0.000 3.118 177 T HA 0.063 4.413 4.350 0.000 0.000 0.260 177 T C 1.079 175.712 174.700 -0.113 0.000 1.139 177 T CA 0.434 62.515 62.100 -0.031 0.000 1.085 177 T CB -0.624 68.253 68.868 0.014 0.000 0.934 177 T HN 0.108 nan 8.240 nan 0.000 0.518 178 S N 1.279 116.918 115.700 -0.102 0.000 2.565 178 S HA 0.596 5.066 4.470 0.000 0.000 0.274 178 S C -0.260 174.273 174.600 -0.110 0.000 1.309 178 S CA -0.670 57.472 58.200 -0.096 0.000 1.043 178 S CB 0.164 63.325 63.200 -0.065 0.000 0.939 178 S HN 0.485 nan 8.310 nan 0.000 0.504 179 L N 0.000 121.165 121.223 -0.097 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 179 L CB 0.000 42.008 42.059 -0.084 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502