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 2ekn_1_B DATA FIRST_RESID 13 DATA SEQUENCE VKMVEIGYKD VVFRKAVAKG RIKLKPETVK LIKEGKIEKG NVLATAQIAG DATA SEQUENCE ILAVKRTPEL IPLCHPIPIT GVDITFDFGE DYIEVTCEVR AYYKTGVEME DATA SEQUENCE ALTGVTVALL AIWDMVKAVE KDEKGQYPYT RIENVHVVEK VKTHN 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.089 176.094 -0.008 0.000 1.182 13 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 13 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 14 K N 3.473 123.868 120.400 -0.009 0.000 2.572 14 K HA 0.632 4.952 4.320 -0.000 0.000 0.263 14 K C -1.064 175.524 176.600 -0.019 0.000 0.932 14 K CA -0.956 55.324 56.287 -0.011 0.000 0.838 14 K CB 2.405 34.907 32.500 0.003 0.000 1.366 14 K HN 0.932 nan 8.250 nan 0.000 0.425 15 M N 4.033 123.604 119.600 -0.048 0.000 2.538 15 M HA 0.071 4.551 4.480 -0.000 0.000 0.327 15 M C -0.662 175.637 176.300 -0.002 0.000 1.545 15 M CA -0.499 54.736 55.300 -0.108 0.000 1.380 15 M CB 0.308 32.775 32.600 -0.221 0.000 1.657 15 M HN 0.504 nan 8.290 nan 0.000 0.459 16 V N 4.173 124.131 119.914 0.073 0.000 2.790 16 V HA -0.148 3.972 4.120 -0.000 0.000 0.304 16 V C 0.533 176.765 176.094 0.230 0.000 1.142 16 V CA 0.447 62.832 62.300 0.142 0.000 1.282 16 V CB -0.100 31.805 31.823 0.136 0.000 0.877 16 V HN 0.724 nan 8.190 nan 0.000 0.504 17 E N 4.783 125.078 120.200 0.159 0.000 2.324 17 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 17 E C 0.515 177.112 176.600 -0.005 0.000 1.028 17 E CA 0.140 56.623 56.400 0.137 0.000 0.890 17 E CB 0.509 30.311 29.700 0.170 0.000 1.004 17 E HN 0.574 nan 8.360 nan 0.000 0.431 18 I N 1.227 121.685 120.570 -0.186 0.000 4.338 18 I HA 0.443 4.613 4.170 -0.000 0.000 0.329 18 I C 1.397 177.167 176.117 -0.578 0.000 1.378 18 I CA -0.187 60.804 61.300 -0.516 0.000 1.170 18 I CB 0.555 38.211 38.000 -0.573 0.000 1.206 18 I HN 0.536 nan 8.210 nan 0.000 0.432 19 G N 2.491 111.110 108.800 -0.303 0.000 2.475 19 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 19 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 19 G C 1.428 176.220 174.900 -0.180 0.000 1.125 19 G CA 1.692 46.680 45.100 -0.187 0.000 0.755 19 G HN 0.752 nan 8.290 nan 0.000 0.565 20 Y N 0.501 120.759 120.300 -0.070 0.000 2.395 20 Y HA 0.400 4.950 4.550 -0.000 0.000 0.293 20 Y C 1.315 177.170 175.900 -0.075 0.000 1.123 20 Y CA -0.567 57.497 58.100 -0.059 0.000 1.227 20 Y CB -0.302 38.133 38.460 -0.041 0.000 1.012 20 Y HN -0.034 nan 8.280 nan 0.000 0.552 21 K N 2.008 122.066 120.400 -0.570 0.000 2.286 21 K HA -0.004 4.316 4.320 -0.000 0.000 0.256 21 K C -0.399 176.083 176.600 -0.196 0.000 0.999 21 K CA -0.072 56.018 56.287 -0.328 0.000 0.908 21 K CB 0.225 32.435 32.500 -0.484 0.000 0.981 21 K HN 0.189 nan 8.250 nan 0.000 0.500 22 D N 0.723 121.051 120.400 -0.120 0.000 2.313 22 D HA 0.079 4.719 4.640 -0.000 0.000 0.247 22 D C -0.371 175.867 176.300 -0.104 0.000 1.094 22 D CA -0.304 53.650 54.000 -0.077 0.000 0.925 22 D CB 1.164 41.950 40.800 -0.023 0.000 1.188 22 D HN 0.017 nan 8.370 nan 0.000 0.430 23 V N 2.334 122.218 119.914 -0.051 0.000 2.405 23 V HA 0.190 4.309 4.120 -0.000 0.000 0.264 23 V C 0.566 176.721 176.094 0.102 0.000 1.048 23 V CA -0.259 62.041 62.300 0.001 0.000 0.966 23 V CB 0.642 32.499 31.823 0.058 0.000 1.015 23 V HN 0.364 nan 8.190 nan 0.000 0.477 24 V N 2.750 122.719 119.914 0.092 0.000 3.102 24 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 24 V C -0.544 175.598 176.094 0.079 0.000 1.135 24 V CA -1.247 61.138 62.300 0.142 0.000 1.022 24 V CB 1.948 33.802 31.823 0.052 0.000 1.056 24 V HN 0.506 nan 8.190 nan 0.000 0.436 25 F N 2.379 122.234 119.950 -0.158 0.000 2.538 25 F HA 0.640 5.167 4.527 -0.000 0.000 0.371 25 F C 0.461 176.094 175.800 -0.278 0.000 1.087 25 F CA 0.188 57.851 58.000 -0.562 0.000 1.250 25 F CB 0.337 38.989 39.000 -0.579 0.000 1.110 25 F HN 0.625 nan 8.300 nan 0.000 0.570 26 R N 5.028 124.856 120.500 -1.119 0.000 2.628 26 R HA 0.480 4.820 4.340 -0.000 0.000 0.288 26 R C -1.458 174.280 176.300 -0.936 0.000 0.980 26 R CA -1.197 54.450 56.100 -0.754 0.000 0.891 26 R CB 2.220 32.297 30.300 -0.371 0.000 1.188 26 R HN 0.681 nan 8.270 nan 0.000 0.450 27 K N 1.347 121.409 120.400 -0.564 0.000 2.523 27 K HA 0.782 5.102 4.320 -0.000 0.000 0.257 27 K C -2.022 174.473 176.600 -0.175 0.000 0.932 27 K CA -0.651 55.420 56.287 -0.360 0.000 0.812 27 K CB 2.299 34.665 32.500 -0.223 0.000 1.326 27 K HN 0.660 nan 8.250 nan 0.000 0.433 28 A N 2.517 125.259 122.820 -0.130 0.000 2.486 28 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 28 A C -1.621 175.916 177.584 -0.078 0.000 1.048 28 A CA -0.695 51.288 52.037 -0.090 0.000 0.696 28 A CB 1.927 20.874 19.000 -0.089 0.000 1.278 28 A HN 0.351 nan 8.150 nan 0.000 0.405 29 V N 1.302 121.173 119.914 -0.072 0.000 2.487 29 V HA 0.766 4.886 4.120 -0.000 0.000 0.298 29 V C 0.306 176.329 176.094 -0.118 0.000 1.028 29 V CA -0.120 62.130 62.300 -0.083 0.000 0.860 29 V CB 1.351 33.136 31.823 -0.063 0.000 0.991 29 V HN 1.416 nan 8.190 nan 0.000 0.427 30 A N 5.113 127.848 122.820 -0.142 0.000 2.380 30 A HA 0.944 5.264 4.320 -0.000 0.000 0.315 30 A C -0.601 176.841 177.584 -0.238 0.000 1.101 30 A CA -0.769 51.146 52.037 -0.204 0.000 0.771 30 A CB 1.707 20.622 19.000 -0.142 0.000 1.287 30 A HN 0.760 nan 8.150 nan 0.000 0.436 31 K N -0.217 119.956 120.400 -0.380 0.000 2.482 31 K HA 0.737 5.057 4.320 -0.000 0.000 0.257 31 K C -0.467 176.035 176.600 -0.162 0.000 0.969 31 K CA -0.603 55.523 56.287 -0.269 0.000 0.842 31 K CB 2.845 35.188 32.500 -0.261 0.000 1.359 31 K HN 1.106 nan 8.250 nan 0.000 0.441 32 G N 1.045 109.821 108.800 -0.039 0.000 2.673 32 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 32 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 32 G C -1.647 173.269 174.900 0.027 0.000 1.450 32 G CA -0.749 44.364 45.100 0.022 0.000 0.837 32 G HN 0.415 nan 8.290 nan 0.000 0.505 33 R N -0.457 120.055 120.500 0.019 0.000 2.807 33 R HA 0.667 5.007 4.340 -0.000 0.000 0.276 33 R C -1.188 175.129 176.300 0.028 0.000 0.979 33 R CA -0.887 55.217 56.100 0.007 0.000 0.928 33 R CB 3.050 33.276 30.300 -0.125 0.000 1.191 33 R HN 0.487 nan 8.270 nan 0.000 0.471 34 I N 2.087 122.686 120.570 0.048 0.000 2.418 34 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 34 I C -0.718 175.402 176.117 0.006 0.000 1.008 34 I CA -0.895 60.410 61.300 0.008 0.000 1.104 34 I CB 1.013 39.010 38.000 -0.005 0.000 1.264 34 I HN 0.298 nan 8.210 nan 0.000 0.438 35 K N 8.156 128.536 120.400 -0.033 0.000 2.322 35 K HA 0.528 4.848 4.320 -0.000 0.000 0.283 35 K C -0.913 175.648 176.600 -0.064 0.000 1.042 35 K CA -0.174 56.116 56.287 0.005 0.000 0.958 35 K CB 1.211 33.714 32.500 0.004 0.000 0.984 35 K HN 0.585 nan 8.250 nan 0.000 0.473 36 L N 1.240 122.456 121.223 -0.011 0.000 2.403 36 L HA 0.418 4.758 4.340 -0.000 0.000 0.253 36 L C -0.063 176.800 176.870 -0.012 0.000 1.045 36 L CA -1.231 53.585 54.840 -0.040 0.000 0.845 36 L CB 1.692 43.717 42.059 -0.056 0.000 1.447 36 L HN 0.360 nan 8.230 nan 0.000 0.411 37 K N 2.082 122.465 120.400 -0.027 0.000 2.382 37 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 37 K C -1.642 174.926 176.600 -0.053 0.000 1.009 37 K CA -1.259 54.982 56.287 -0.076 0.000 0.970 37 K CB 0.660 33.090 32.500 -0.115 0.000 0.934 37 K HN 0.315 nan 8.250 nan 0.000 0.479 38 P HA -0.171 nan 4.420 nan 0.000 0.221 38 P C 0.228 177.503 177.300 -0.041 0.000 1.145 38 P CA 1.348 64.422 63.100 -0.043 0.000 0.795 38 P CB 0.372 32.045 31.700 -0.045 0.000 0.775 39 E N -0.152 120.017 120.200 -0.052 0.000 2.051 39 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 39 E C 2.222 178.806 176.600 -0.027 0.000 0.991 39 E CA 1.810 58.184 56.400 -0.043 0.000 0.799 39 E CB -1.425 28.244 29.700 -0.052 0.000 0.748 39 E HN 0.209 nan 8.360 nan 0.000 0.449 40 T N 0.438 114.978 114.554 -0.023 0.000 2.684 40 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 40 T C 2.020 176.725 174.700 0.007 0.000 1.036 40 T CA 1.400 63.495 62.100 -0.007 0.000 1.148 40 T CB -0.424 68.439 68.868 -0.009 0.000 0.863 40 T HN -0.036 nan 8.240 nan 0.000 0.436 41 V N 1.701 121.622 119.914 0.012 0.000 2.380 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 41 V C 2.471 178.596 176.094 0.053 0.000 1.063 41 V CA 1.792 64.130 62.300 0.063 0.000 1.055 41 V CB -0.614 31.238 31.823 0.049 0.000 0.657 41 V HN 0.471 nan 8.190 nan 0.000 0.455 42 K N -0.239 120.160 120.400 -0.001 0.000 1.985 42 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 42 K C 2.202 178.781 176.600 -0.035 0.000 1.047 42 K CA 1.417 57.684 56.287 -0.034 0.000 0.932 42 K CB -0.188 32.290 32.500 -0.038 0.000 0.716 42 K HN 0.236 nan 8.250 nan 0.000 0.439 43 L N 1.518 122.730 121.223 -0.018 0.000 2.043 43 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 43 L C 2.407 179.269 176.870 -0.013 0.000 1.075 43 L CA 1.704 56.534 54.840 -0.016 0.000 0.752 43 L CB -1.068 40.988 42.059 -0.005 0.000 0.891 43 L HN 0.357 nan 8.230 nan 0.000 0.432 44 I N -0.113 120.465 120.570 0.013 0.000 2.127 44 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 44 I C 2.538 178.653 176.117 -0.004 0.000 1.075 44 I CA 1.443 62.767 61.300 0.040 0.000 1.334 44 I CB -0.361 37.716 38.000 0.128 0.000 1.040 44 I HN 0.280 nan 8.210 nan 0.000 0.405 45 K N 0.651 121.000 120.400 -0.085 0.000 2.103 45 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 45 K C 1.831 178.325 176.600 -0.177 0.000 1.048 45 K CA 1.495 57.605 56.287 -0.295 0.000 0.930 45 K CB -0.197 32.027 32.500 -0.459 0.000 0.716 45 K HN 0.454 nan 8.250 nan 0.000 0.444 46 E N -0.417 119.717 120.200 -0.110 0.000 2.371 46 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 46 E C 0.645 177.213 176.600 -0.053 0.000 1.012 46 E CA 0.301 56.654 56.400 -0.078 0.000 0.860 46 E CB 0.332 29.995 29.700 -0.061 0.000 0.811 46 E HN 0.463 nan 8.360 nan 0.000 0.502 47 G N 2.220 110.994 108.800 -0.043 0.000 2.212 47 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.255 47 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.255 47 G C 0.468 175.357 174.900 -0.017 0.000 1.062 47 G CA 0.377 45.462 45.100 -0.026 0.000 0.815 47 G HN 0.201 nan 8.290 nan 0.000 0.497 48 K N -0.497 119.893 120.400 -0.016 0.000 2.372 48 K HA 0.258 4.578 4.320 -0.000 0.000 0.200 48 K C 0.923 177.522 176.600 -0.002 0.000 1.022 48 K CA -0.451 55.830 56.287 -0.010 0.000 1.125 48 K CB 0.491 32.983 32.500 -0.014 0.000 0.855 48 K HN 0.348 nan 8.250 nan 0.000 0.524 49 I N 2.176 122.746 120.570 0.001 0.000 2.494 49 I HA -0.037 4.133 4.170 -0.000 0.000 0.289 49 I C 1.528 177.652 176.117 0.011 0.000 1.106 49 I CA 0.588 61.894 61.300 0.010 0.000 1.369 49 I CB 0.622 38.629 38.000 0.012 0.000 1.410 49 I HN 0.241 nan 8.210 nan 0.000 0.523 50 E N 5.317 125.526 120.200 0.014 0.000 2.160 50 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 50 E C 1.872 178.483 176.600 0.018 0.000 0.991 50 E CA 1.384 57.792 56.400 0.014 0.000 0.810 50 E CB 0.205 29.915 29.700 0.016 0.000 0.742 50 E HN 0.485 nan 8.360 nan 0.000 0.466 51 K N -0.928 119.486 120.400 0.024 0.000 2.280 51 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 51 K C 0.500 177.113 176.600 0.021 0.000 1.047 51 K CA 0.844 57.147 56.287 0.027 0.000 0.942 51 K CB 0.140 32.662 32.500 0.037 0.000 0.739 51 K HN 0.268 nan 8.250 nan 0.000 0.457 52 G N -0.048 108.762 108.800 0.017 0.000 2.325 52 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.285 52 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.285 52 G C -1.622 173.283 174.900 0.008 0.000 1.303 52 G CA -0.748 44.360 45.100 0.013 0.000 0.970 52 G HN 0.129 nan 8.290 nan 0.000 0.490 53 N N 0.859 119.563 118.700 0.007 0.000 2.406 53 N HA 0.206 4.946 4.740 -0.000 0.000 0.269 53 N C 1.844 177.350 175.510 -0.008 0.000 1.210 53 N CA 0.528 53.578 53.050 0.000 0.000 0.966 53 N CB 1.082 39.573 38.487 0.008 0.000 1.293 53 N HN 0.427 nan 8.380 nan 0.000 0.491 54 V N 4.823 124.722 119.914 -0.025 0.000 2.255 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 54 V C 2.381 178.412 176.094 -0.105 0.000 1.051 54 V CA 1.514 63.786 62.300 -0.047 0.000 1.018 54 V CB -0.434 31.356 31.823 -0.055 0.000 0.641 54 V HN 0.620 nan 8.190 nan 0.000 0.445 55 L N 0.153 121.261 121.223 -0.192 0.000 2.017 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 55 L C 2.793 179.656 176.870 -0.013 0.000 1.073 55 L CA 1.702 56.322 54.840 -0.366 0.000 0.745 55 L CB -1.034 40.752 42.059 -0.454 0.000 0.894 55 L HN 0.368 nan 8.230 nan 0.000 0.432 56 A N -0.074 122.766 122.820 0.034 0.000 1.902 56 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 56 A C 2.383 180.018 177.584 0.085 0.000 1.181 56 A CA 2.382 54.470 52.037 0.086 0.000 0.623 56 A CB -0.961 18.072 19.000 0.056 0.000 0.818 56 A HN 0.401 nan 8.150 nan 0.000 0.443 57 T N 0.318 114.905 114.554 0.055 0.000 2.746 57 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 57 T C 2.215 176.964 174.700 0.081 0.000 1.039 57 T CA 1.625 63.758 62.100 0.054 0.000 1.142 57 T CB -0.459 68.431 68.868 0.037 0.000 0.866 57 T HN 0.607 nan 8.240 nan 0.000 0.444 58 A N 1.322 124.206 122.820 0.107 0.000 1.902 58 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 58 A C 2.304 180.016 177.584 0.212 0.000 1.181 58 A CA 1.544 53.685 52.037 0.173 0.000 0.623 58 A CB -0.646 18.495 19.000 0.235 0.000 0.818 58 A HN 0.537 nan 8.150 nan 0.000 0.443 59 Q N -0.610 119.352 119.800 0.270 0.000 2.050 59 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 59 Q C 2.072 178.126 176.000 0.089 0.000 0.980 59 Q CA 1.595 57.502 55.803 0.174 0.000 0.840 59 Q CB -0.319 28.532 28.738 0.188 0.000 0.898 59 Q HN 0.747 nan 8.270 nan 0.000 0.424 60 I N 0.551 121.172 120.570 0.084 0.000 2.226 60 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 60 I C 2.417 178.558 176.117 0.041 0.000 1.100 60 I CA 0.966 62.297 61.300 0.052 0.000 1.374 60 I CB -0.388 37.639 38.000 0.046 0.000 1.057 60 I HN 0.160 nan 8.210 nan 0.000 0.413 61 A N 0.895 123.745 122.820 0.049 0.000 1.902 61 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 61 A C 2.448 180.048 177.584 0.028 0.000 1.181 61 A CA 1.883 53.942 52.037 0.036 0.000 0.623 61 A CB -1.423 17.604 19.000 0.043 0.000 0.818 61 A HN 0.453 nan 8.150 nan 0.000 0.443 62 G N -0.079 108.743 108.800 0.036 0.000 2.418 62 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 62 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 62 G C 1.528 176.428 174.900 -0.000 0.000 1.158 62 G CA 1.088 46.197 45.100 0.015 0.000 0.771 62 G HN 0.472 nan 8.290 nan 0.000 0.545 63 I N 0.318 120.891 120.570 0.004 0.000 2.179 63 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 63 I C 2.702 178.817 176.117 -0.005 0.000 1.088 63 I CA 0.672 61.970 61.300 -0.004 0.000 1.357 63 I CB -0.201 37.801 38.000 0.003 0.000 1.051 63 I HN 0.122 nan 8.210 nan 0.000 0.409 64 L N 0.487 121.712 121.223 0.002 0.000 2.046 64 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 64 L C 2.851 179.717 176.870 -0.007 0.000 1.077 64 L CA 1.311 56.150 54.840 -0.002 0.000 0.747 64 L CB -0.729 41.332 42.059 0.003 0.000 0.896 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 A N -0.355 122.462 122.820 -0.006 0.000 1.933 65 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 65 A C 2.354 179.928 177.584 -0.017 0.000 1.175 65 A CA 1.656 53.687 52.037 -0.010 0.000 0.628 65 A CB -0.795 18.200 19.000 -0.008 0.000 0.814 65 A HN 0.191 nan 8.150 nan 0.000 0.444 66 V N 0.238 120.140 119.914 -0.019 0.000 2.287 66 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 66 V C 2.417 178.494 176.094 -0.028 0.000 1.053 66 V CA 2.473 64.757 62.300 -0.027 0.000 1.027 66 V CB -0.632 31.172 31.823 -0.031 0.000 0.646 66 V HN 0.575 nan 8.190 nan 0.000 0.447 67 K N -0.497 119.888 120.400 -0.025 0.000 2.283 67 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 67 K C 2.086 178.671 176.600 -0.025 0.000 1.048 67 K CA 0.634 56.905 56.287 -0.027 0.000 0.948 67 K CB -0.081 32.405 32.500 -0.023 0.000 0.742 67 K HN 0.289 nan 8.250 nan 0.000 0.458 68 R N 0.175 120.662 120.500 -0.021 0.000 2.297 68 R HA 0.064 4.404 4.340 -0.000 0.000 0.197 68 R C 1.737 178.024 176.300 -0.021 0.000 0.943 68 R CA 0.523 56.611 56.100 -0.020 0.000 1.038 68 R CB -0.635 29.655 30.300 -0.017 0.000 0.957 68 R HN 0.143 nan 8.270 nan 0.000 0.484 69 T N 2.368 116.909 114.554 -0.021 0.000 2.649 69 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 69 T C -0.962 173.727 174.700 -0.019 0.000 1.036 69 T CA 1.826 63.914 62.100 -0.020 0.000 1.157 69 T CB -0.948 67.909 68.868 -0.019 0.000 0.861 69 T HN 0.265 nan 8.240 nan 0.000 0.445 70 P HA -0.111 nan 4.420 nan 0.000 0.220 70 P C 1.099 178.383 177.300 -0.027 0.000 1.148 70 P CA 1.248 64.335 63.100 -0.021 0.000 0.803 70 P CB -0.134 31.556 31.700 -0.017 0.000 0.782 71 E N -0.773 119.413 120.200 -0.024 0.000 2.474 71 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 71 E C 1.929 178.515 176.600 -0.024 0.000 1.041 71 E CA 0.020 56.405 56.400 -0.024 0.000 0.874 71 E CB -0.505 29.183 29.700 -0.021 0.000 0.914 71 E HN 0.242 nan 8.360 nan 0.000 0.498 72 L N 0.548 121.757 121.223 -0.023 0.000 2.316 72 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 72 L C 0.702 177.559 176.870 -0.023 0.000 1.070 72 L CA 0.135 54.962 54.840 -0.022 0.000 0.820 72 L CB 0.335 42.381 42.059 -0.021 0.000 0.992 72 L HN 0.155 nan 8.230 nan 0.000 0.466 73 I N 0.659 121.216 120.570 -0.023 0.000 2.330 73 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 73 I C -1.508 174.590 176.117 -0.030 0.000 1.025 73 I CA -2.292 58.995 61.300 -0.022 0.000 1.197 73 I CB 0.513 38.503 38.000 -0.016 0.000 1.358 73 I HN -0.201 nan 8.210 nan 0.000 0.467 74 P HA -0.219 nan 4.420 nan 0.000 0.219 74 P C 1.368 178.631 177.300 -0.062 0.000 1.161 74 P CA 1.476 64.551 63.100 -0.041 0.000 0.909 74 P CB 0.282 31.962 31.700 -0.033 0.000 0.793 75 L N -2.571 118.616 121.223 -0.060 0.000 2.611 75 L HA 0.074 4.414 4.340 -0.000 0.000 0.229 75 L C 0.639 177.433 176.870 -0.126 0.000 1.137 75 L CA -0.067 54.716 54.840 -0.095 0.000 0.901 75 L CB -1.063 40.962 42.059 -0.056 0.000 1.098 75 L HN -0.018 nan 8.230 nan 0.000 0.456 76 C N -0.435 118.821 119.300 -0.075 0.000 2.539 76 C HA 0.294 4.753 4.460 -0.000 0.000 0.392 76 C C 0.878 175.828 174.990 -0.066 0.000 1.269 76 C CA -0.576 58.434 59.018 -0.012 0.000 2.250 76 C CB -0.079 27.670 27.740 0.014 0.000 2.584 76 C HN 0.390 nan 8.230 nan 0.000 0.589 77 H N 1.151 120.230 119.070 0.015 0.000 2.488 77 H HA 0.384 4.940 4.556 -0.000 0.000 0.347 77 H C -2.234 173.096 175.328 0.004 0.000 1.174 77 H CA -1.257 54.810 56.048 0.031 0.000 1.307 77 H CB -0.045 29.770 29.762 0.090 0.000 1.517 77 H HN 0.424 nan 8.280 nan 0.000 0.554 78 P HA 0.179 nan 4.420 nan 0.000 0.276 78 P C -0.593 176.649 177.300 -0.096 0.000 1.235 78 P CA 0.238 63.338 63.100 0.001 0.000 0.772 78 P CB 0.550 32.249 31.700 -0.002 0.000 0.871 79 I N 5.276 125.736 120.570 -0.183 0.000 2.582 79 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 79 I C -2.066 173.841 176.117 -0.351 0.000 1.066 79 I CA -2.498 58.558 61.300 -0.407 0.000 1.053 79 I CB 2.726 40.594 38.000 -0.220 0.000 1.241 79 I HN 0.191 nan 8.210 nan 0.000 0.421 80 P HA 0.192 nan 4.420 nan 0.000 0.252 80 P C -0.329 176.888 177.300 -0.138 0.000 1.727 80 P CA -0.165 62.792 63.100 -0.238 0.000 1.134 80 P CB -0.183 31.386 31.700 -0.218 0.000 1.876 81 I N 3.391 123.897 120.570 -0.107 0.000 2.668 81 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 81 I C 1.844 177.948 176.117 -0.021 0.000 1.168 81 I CA 0.786 62.047 61.300 -0.064 0.000 1.424 81 I CB 0.458 38.422 38.000 -0.059 0.000 1.377 81 I HN 0.297 nan 8.210 nan 0.000 0.560 82 T N 1.528 116.089 114.554 0.011 0.000 3.022 82 T HA 0.358 4.708 4.350 -0.000 0.000 0.250 82 T C 0.661 175.390 174.700 0.048 0.000 1.060 82 T CA 0.099 62.231 62.100 0.053 0.000 1.013 82 T CB 0.610 69.558 68.868 0.134 0.000 0.982 82 T HN 0.776 nan 8.240 nan 0.000 0.508 83 G N 0.064 108.879 108.800 0.025 0.000 2.702 83 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 83 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 83 G C -2.113 172.786 174.900 -0.002 0.000 1.463 83 G CA -0.588 44.526 45.100 0.023 0.000 0.890 83 G HN 0.302 nan 8.290 nan 0.000 0.534 84 V N 1.240 121.152 119.914 -0.005 0.000 2.777 84 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 84 V C -1.600 174.481 176.094 -0.022 0.000 1.112 84 V CA -0.978 61.309 62.300 -0.021 0.000 0.917 84 V CB 2.280 34.088 31.823 -0.025 0.000 1.018 84 V HN 0.757 nan 8.190 nan 0.000 0.426 85 D N 4.273 124.650 120.400 -0.038 0.000 2.787 85 D HA 0.627 5.267 4.640 -0.000 0.000 0.246 85 D C -0.957 175.285 176.300 -0.097 0.000 1.150 85 D CA -0.172 53.797 54.000 -0.051 0.000 0.864 85 D CB 3.038 43.815 40.800 -0.038 0.000 1.481 85 D HN 0.360 nan 8.370 nan 0.000 0.509 86 I N 1.882 122.371 120.570 -0.135 0.000 2.418 86 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 86 I C 0.210 176.068 176.117 -0.431 0.000 1.008 86 I CA -0.378 60.767 61.300 -0.259 0.000 1.104 86 I CB 2.003 39.868 38.000 -0.225 0.000 1.264 86 I HN 0.285 nan 8.210 nan 0.000 0.438 87 T N 1.951 116.192 114.554 -0.522 0.000 2.930 87 T HA 0.742 5.092 4.350 -0.000 0.000 0.290 87 T C -0.699 173.526 174.700 -0.791 0.000 1.052 87 T CA -0.696 61.081 62.100 -0.538 0.000 1.017 87 T CB 1.904 70.659 68.868 -0.189 0.000 1.137 87 T HN 0.135 nan 8.240 nan 0.000 0.511 88 F N -0.449 119.507 119.950 0.010 0.000 2.593 88 F HA 0.679 5.206 4.527 -0.000 0.000 0.320 88 F C -0.169 175.628 175.800 -0.006 0.000 1.060 88 F CA -0.973 56.996 58.000 -0.051 0.000 0.940 88 F CB 2.040 40.967 39.000 -0.122 0.000 1.268 88 F HN 0.501 nan 8.300 nan 0.000 0.475 89 D N 1.318 121.786 120.400 0.115 0.000 2.855 89 D HA 0.292 4.932 4.640 -0.000 0.000 0.241 89 D C -1.304 175.002 176.300 0.011 0.000 1.277 89 D CA -0.216 53.870 54.000 0.144 0.000 0.918 89 D CB 2.132 43.019 40.800 0.145 0.000 1.462 89 D HN 0.110 nan 8.370 nan 0.000 0.559 90 F N 0.886 120.848 119.950 0.020 0.000 2.385 90 F HA 0.573 5.100 4.527 -0.000 0.000 0.336 90 F C 1.357 176.970 175.800 -0.312 0.000 1.100 90 F CA -0.142 57.786 58.000 -0.120 0.000 1.116 90 F CB 1.657 40.597 39.000 -0.099 0.000 1.166 90 F HN 0.233 nan 8.300 nan 0.000 0.511 91 G N 1.199 109.658 108.800 -0.569 0.000 2.685 91 G HA2 0.371 4.331 3.960 -0.000 0.000 0.298 91 G HA3 0.371 4.331 3.960 -0.000 0.000 0.298 91 G C 0.165 174.770 174.900 -0.491 0.000 1.277 91 G CA -0.479 44.040 45.100 -0.969 0.000 0.986 91 G HN 0.557 nan 8.290 nan 0.000 0.487 92 E N -0.391 119.631 120.200 -0.296 0.000 2.058 92 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 92 E C 1.116 177.657 176.600 -0.099 0.000 0.997 92 E CA 2.186 58.514 56.400 -0.121 0.000 0.801 92 E CB 0.159 29.836 29.700 -0.039 0.000 0.746 92 E HN 0.478 nan 8.360 nan 0.000 0.450 93 D N -1.440 118.915 120.400 -0.075 0.000 2.720 93 D HA 0.089 4.729 4.640 -0.000 0.000 0.285 93 D C -0.567 175.793 176.300 0.101 0.000 1.359 93 D CA -0.556 53.453 54.000 0.014 0.000 0.818 93 D CB -0.487 40.351 40.800 0.063 0.000 1.108 93 D HN 0.321 nan 8.370 nan 0.000 0.474 94 Y N -2.104 118.197 120.300 0.001 0.000 2.741 94 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 94 Y C -2.196 173.668 175.900 -0.060 0.000 1.226 94 Y CA -1.678 56.404 58.100 -0.029 0.000 1.072 94 Y CB 0.904 39.352 38.460 -0.020 0.000 1.331 94 Y HN -0.165 nan 8.280 nan 0.000 0.453 95 I N 2.153 122.825 120.570 0.169 0.000 2.478 95 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 95 I C -0.964 175.246 176.117 0.154 0.000 1.042 95 I CA -0.693 60.577 61.300 -0.051 0.000 1.067 95 I CB 2.082 39.920 38.000 -0.270 0.000 1.233 95 I HN 0.748 nan 8.210 nan 0.000 0.431 96 E N 5.904 126.212 120.200 0.181 0.000 2.197 96 E HA 0.540 4.890 4.350 -0.000 0.000 0.281 96 E C -1.506 175.148 176.600 0.090 0.000 0.995 96 E CA -0.574 55.915 56.400 0.149 0.000 0.808 96 E CB 1.690 31.501 29.700 0.185 0.000 1.093 96 E HN 0.328 nan 8.360 nan 0.000 0.394 97 V N 3.752 123.696 119.914 0.049 0.000 2.513 97 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 97 V C -0.248 175.782 176.094 -0.107 0.000 1.035 97 V CA -0.632 61.645 62.300 -0.039 0.000 0.889 97 V CB 2.000 33.836 31.823 0.022 0.000 0.988 97 V HN 0.757 nan 8.190 nan 0.000 0.440 98 T N 3.226 117.664 114.554 -0.193 0.000 2.824 98 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 98 T C -0.817 173.774 174.700 -0.182 0.000 0.993 98 T CA -0.309 61.695 62.100 -0.159 0.000 0.967 98 T CB 1.297 70.090 68.868 -0.126 0.000 0.960 98 T HN 0.817 nan 8.240 nan 0.000 0.441 99 C N 3.976 123.192 119.300 -0.140 0.000 2.340 99 C HA 0.672 5.132 4.460 -0.000 0.000 0.323 99 C C -0.328 174.603 174.990 -0.098 0.000 1.260 99 C CA -0.517 58.428 59.018 -0.121 0.000 1.464 99 C CB -0.022 27.658 27.740 -0.099 0.000 2.156 99 C HN 1.039 nan 8.230 nan 0.000 0.476 100 E N 4.395 124.545 120.200 -0.084 0.000 2.176 100 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 100 E C -1.445 175.120 176.600 -0.059 0.000 0.893 100 E CA -0.411 55.949 56.400 -0.065 0.000 0.761 100 E CB 1.702 31.374 29.700 -0.046 0.000 1.133 100 E HN 0.634 nan 8.360 nan 0.000 0.409 101 V N 4.649 124.521 119.914 -0.070 0.000 2.680 101 V HA 0.594 4.713 4.120 -0.000 0.000 0.309 101 V C -0.215 175.813 176.094 -0.110 0.000 1.052 101 V CA -0.756 61.499 62.300 -0.076 0.000 0.908 101 V CB 1.894 33.669 31.823 -0.079 0.000 1.001 101 V HN 0.709 nan 8.190 nan 0.000 0.431 102 R N 1.961 122.398 120.500 -0.105 0.000 2.795 102 R HA 0.937 5.277 4.340 -0.000 0.000 0.275 102 R C -1.001 175.201 176.300 -0.163 0.000 0.981 102 R CA -0.640 55.348 56.100 -0.186 0.000 0.917 102 R CB 2.462 32.740 30.300 -0.037 0.000 1.202 102 R HN 0.928 nan 8.270 nan 0.000 0.469 103 A N 1.271 123.915 122.820 -0.293 0.000 2.583 103 A HA 0.449 4.769 4.320 -0.000 0.000 0.292 103 A C -2.165 175.298 177.584 -0.201 0.000 1.045 103 A CA -0.678 51.280 52.037 -0.132 0.000 0.672 103 A CB 0.997 19.943 19.000 -0.091 0.000 1.283 103 A HN 0.632 nan 8.150 nan 0.000 0.419 104 Y N 0.998 121.319 120.300 0.035 0.000 2.478 104 Y HA 0.647 5.197 4.550 -0.000 0.000 0.329 104 Y C -0.408 175.600 175.900 0.179 0.000 0.967 104 Y CA 0.485 58.645 58.100 0.100 0.000 1.255 104 Y CB 1.127 39.670 38.460 0.137 0.000 1.103 104 Y HN 0.755 nan 8.280 nan 0.000 0.497 105 Y N 0.513 120.823 120.300 0.016 0.000 2.905 105 Y HA 0.299 4.849 4.550 -0.000 0.000 0.322 105 Y C 0.078 175.932 175.900 -0.076 0.000 1.455 105 Y CA -2.018 56.068 58.100 -0.024 0.000 1.083 105 Y CB 1.372 39.799 38.460 -0.055 0.000 1.473 105 Y HN 0.333 nan 8.280 nan 0.000 0.449 106 K N 0.248 120.129 120.400 -0.865 0.000 2.404 106 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 106 K C -0.338 175.995 176.600 -0.444 0.000 1.023 106 K CA 0.625 56.513 56.287 -0.666 0.000 1.094 106 K CB 0.547 32.520 32.500 -0.879 0.000 0.841 106 K HN 0.384 nan 8.250 nan 0.000 0.523 107 T N -0.071 114.327 114.554 -0.259 0.000 3.071 107 T HA 0.367 4.717 4.350 -0.000 0.000 0.311 107 T C 0.012 174.675 174.700 -0.061 0.000 1.042 107 T CA -0.670 61.332 62.100 -0.163 0.000 1.028 107 T CB 1.215 69.956 68.868 -0.213 0.000 1.068 107 T HN 0.262 nan 8.240 nan 0.000 0.451 108 G N 1.313 110.060 108.800 -0.088 0.000 2.855 108 G HA2 0.301 4.261 3.960 -0.000 0.000 0.248 108 G HA3 0.301 4.261 3.960 -0.000 0.000 0.248 108 G C 0.911 175.774 174.900 -0.062 0.000 1.243 108 G CA 0.351 45.398 45.100 -0.087 0.000 0.881 108 G HN 1.479 nan 8.290 nan 0.000 0.598 109 V N -2.095 117.767 119.914 -0.086 0.000 2.988 109 V HA 0.283 4.403 4.120 -0.000 0.000 0.356 109 V C 1.453 177.508 176.094 -0.066 0.000 1.380 109 V CA 0.665 62.921 62.300 -0.073 0.000 1.184 109 V CB 0.307 32.069 31.823 -0.102 0.000 1.204 109 V HN 0.791 nan 8.190 nan 0.000 0.530 110 E N 0.377 120.543 120.200 -0.057 0.000 2.110 110 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 110 E C 1.720 178.296 176.600 -0.040 0.000 0.988 110 E CA 1.415 57.785 56.400 -0.050 0.000 0.804 110 E CB -0.362 29.314 29.700 -0.040 0.000 0.745 110 E HN 0.503 nan 8.360 nan 0.000 0.458 111 M N 0.984 120.568 119.600 -0.027 0.000 2.175 111 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 111 M C 1.840 178.125 176.300 -0.026 0.000 1.063 111 M CA 1.374 56.662 55.300 -0.020 0.000 1.119 111 M CB -0.808 31.788 32.600 -0.007 0.000 1.377 111 M HN 0.023 nan 8.290 nan 0.000 0.415 112 E N 0.680 120.861 120.200 -0.031 0.000 2.072 112 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 112 E C 2.165 178.738 176.600 -0.044 0.000 0.985 112 E CA 1.641 58.019 56.400 -0.036 0.000 0.801 112 E CB -0.507 29.168 29.700 -0.043 0.000 0.750 112 E HN 0.496 nan 8.360 nan 0.000 0.452 113 A N 0.374 123.161 122.820 -0.054 0.000 1.930 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 113 A C 2.186 179.734 177.584 -0.060 0.000 1.175 113 A CA 0.973 52.972 52.037 -0.063 0.000 0.627 113 A CB -0.592 18.363 19.000 -0.075 0.000 0.815 113 A HN 0.196 nan 8.150 nan 0.000 0.443 114 L N -0.795 120.398 121.223 -0.051 0.000 2.056 114 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 114 L C 2.784 179.635 176.870 -0.032 0.000 1.078 114 L CA 1.719 56.533 54.840 -0.043 0.000 0.749 114 L CB -0.732 41.309 42.059 -0.032 0.000 0.901 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 T N -0.526 114.011 114.554 -0.028 0.000 2.746 115 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 115 T C 1.811 176.499 174.700 -0.021 0.000 1.039 115 T CA 1.348 63.435 62.100 -0.022 0.000 1.142 115 T CB -0.548 68.307 68.868 -0.022 0.000 0.866 115 T HN 0.557 nan 8.240 nan 0.000 0.444 116 G N 0.662 109.445 108.800 -0.028 0.000 2.418 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 116 G C 1.733 176.620 174.900 -0.023 0.000 1.158 116 G CA 0.821 45.906 45.100 -0.026 0.000 0.771 116 G HN 0.426 nan 8.290 nan 0.000 0.545 117 V N 1.648 121.541 119.914 -0.035 0.000 2.358 117 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 117 V C 3.315 179.410 176.094 0.003 0.000 1.047 117 V CA 3.135 65.416 62.300 -0.031 0.000 1.035 117 V CB -0.701 31.088 31.823 -0.056 0.000 0.658 117 V HN 0.625 nan 8.190 nan 0.000 0.452 118 T N -2.376 112.179 114.554 0.002 0.000 2.777 118 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 118 T C 1.802 176.518 174.700 0.026 0.000 1.040 118 T CA 1.782 63.893 62.100 0.018 0.000 1.141 118 T CB -0.691 68.180 68.868 0.006 0.000 0.868 118 T HN 0.302 nan 8.240 nan 0.000 0.444 119 V N 2.054 121.977 119.914 0.015 0.000 2.515 119 V HA 0.020 4.140 4.120 -0.000 0.000 0.250 119 V C 3.222 179.343 176.094 0.045 0.000 1.058 119 V CA 1.298 63.609 62.300 0.018 0.000 1.064 119 V CB -1.374 30.453 31.823 0.007 0.000 0.675 119 V HN 0.686 nan 8.190 nan 0.000 0.461 120 A N 0.043 122.897 122.820 0.055 0.000 1.902 120 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 120 A C 2.202 179.862 177.584 0.127 0.000 1.181 120 A CA 1.681 53.778 52.037 0.100 0.000 0.623 120 A CB -0.495 18.566 19.000 0.102 0.000 0.818 120 A HN 0.493 nan 8.150 nan 0.000 0.443 121 L N -0.667 120.623 121.223 0.112 0.000 2.046 121 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 121 L C 2.514 179.487 176.870 0.171 0.000 1.077 121 L CA 0.967 55.889 54.840 0.136 0.000 0.747 121 L CB -0.481 41.651 42.059 0.122 0.000 0.896 121 L HN 0.360 nan 8.230 nan 0.000 0.432 122 L N -0.608 120.690 121.223 0.125 0.000 2.093 122 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 122 L C 2.838 179.772 176.870 0.106 0.000 1.085 122 L CA 0.995 55.895 54.840 0.100 0.000 0.755 122 L CB -0.676 41.383 42.059 -0.000 0.000 0.904 122 L HN 0.246 nan 8.230 nan 0.000 0.435 123 A N 0.299 123.174 122.820 0.090 0.000 1.898 123 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 123 A C 2.209 179.854 177.584 0.102 0.000 1.181 123 A CA 1.344 53.430 52.037 0.080 0.000 0.620 123 A CB -0.564 18.479 19.000 0.072 0.000 0.819 123 A HN 0.331 nan 8.150 nan 0.000 0.442 124 I N -1.921 118.718 120.570 0.114 0.000 2.179 124 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 124 I C 2.526 178.729 176.117 0.144 0.000 1.088 124 I CA 1.309 62.660 61.300 0.085 0.000 1.357 124 I CB -0.347 37.683 38.000 0.050 0.000 1.051 124 I HN 0.653 nan 8.210 nan 0.000 0.409 125 W N 2.347 123.634 121.300 -0.022 0.000 2.317 125 W HA -0.294 4.366 4.660 -0.000 0.000 0.318 125 W C 2.246 178.739 176.519 -0.044 0.000 1.227 125 W CA 2.350 59.667 57.345 -0.047 0.000 1.269 125 W CB -0.781 28.624 29.460 -0.091 0.000 1.155 125 W HN 0.271 nan 8.180 nan 0.000 0.484 126 D N -0.552 120.002 120.400 0.257 0.000 2.149 126 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 126 D C 2.246 178.626 176.300 0.134 0.000 0.990 126 D CA 2.018 56.101 54.000 0.139 0.000 0.839 126 D CB -0.337 40.496 40.800 0.055 0.000 0.948 126 D HN -0.119 nan 8.370 nan 0.000 0.460 127 M N 0.046 119.714 119.600 0.113 0.000 2.229 127 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 127 M C 1.893 178.244 176.300 0.085 0.000 1.063 127 M CA 0.796 56.144 55.300 0.080 0.000 1.114 127 M CB -0.570 32.061 32.600 0.051 0.000 1.387 127 M HN 0.187 nan 8.290 nan 0.000 0.420 128 V N -1.990 117.987 119.914 0.104 0.000 3.319 128 V HA 0.091 4.211 4.120 -0.000 0.000 0.317 128 V C 1.770 177.956 176.094 0.153 0.000 1.411 128 V CA -0.077 62.278 62.300 0.092 0.000 1.112 128 V CB -0.830 31.016 31.823 0.040 0.000 1.031 128 V HN 0.418 nan 8.190 nan 0.000 0.448 129 K N 2.248 122.792 120.400 0.240 0.000 2.074 129 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 129 K C 2.000 178.797 176.600 0.328 0.000 1.048 129 K CA 2.163 58.690 56.287 0.401 0.000 0.926 129 K CB -0.810 31.928 32.500 0.397 0.000 0.713 129 K HN 0.514 nan 8.250 nan 0.000 0.444 130 A N 1.754 124.690 122.820 0.194 0.000 1.972 130 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 130 A C 2.372 180.013 177.584 0.096 0.000 1.169 130 A CA 1.773 53.885 52.037 0.125 0.000 0.635 130 A CB -0.569 18.484 19.000 0.087 0.000 0.810 130 A HN 0.357 nan 8.150 nan 0.000 0.446 131 V N -4.263 115.710 119.914 0.098 0.000 3.471 131 V HA 0.131 4.251 4.120 -0.000 0.000 0.258 131 V C 1.645 177.790 176.094 0.085 0.000 1.192 131 V CA 1.127 63.468 62.300 0.069 0.000 1.116 131 V CB -0.175 31.675 31.823 0.046 0.000 0.792 131 V HN 0.303 nan 8.190 nan 0.000 0.459 132 E N 2.188 122.470 120.200 0.137 0.000 2.170 132 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 132 E C 1.021 177.728 176.600 0.178 0.000 0.981 132 E CA 0.476 56.981 56.400 0.176 0.000 0.830 132 E CB 0.030 29.843 29.700 0.188 0.000 0.775 132 E HN 0.890 nan 8.360 nan 0.000 0.470 133 K N 2.601 123.037 120.400 0.061 0.000 2.440 133 K HA -0.002 4.318 4.320 -0.000 0.000 0.270 133 K C 0.149 176.710 176.600 -0.064 0.000 0.980 133 K CA -0.009 56.140 56.287 -0.231 0.000 0.953 133 K CB 0.432 32.755 32.500 -0.295 0.000 0.925 133 K HN -0.226 nan 8.250 nan 0.000 0.497 134 D N 0.781 121.117 120.400 -0.108 0.000 2.539 134 D HA -0.046 4.594 4.640 -0.000 0.000 0.276 134 D C 0.947 177.230 176.300 -0.027 0.000 1.206 134 D CA -0.474 53.530 54.000 0.007 0.000 1.081 134 D CB 0.241 41.036 40.800 -0.007 0.000 1.142 134 D HN 0.669 nan 8.370 nan 0.000 0.595 135 E N 0.124 120.324 120.200 0.001 0.000 2.204 135 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 135 E C 1.078 177.662 176.600 -0.027 0.000 0.990 135 E CA 1.144 57.539 56.400 -0.008 0.000 0.821 135 E CB -0.484 29.219 29.700 0.005 0.000 0.750 135 E HN 0.442 nan 8.360 nan 0.000 0.477 136 K N -0.049 120.325 120.400 -0.044 0.000 2.417 136 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 136 K C 0.892 177.445 176.600 -0.077 0.000 1.023 136 K CA 0.528 56.785 56.287 -0.050 0.000 1.122 136 K CB 0.408 32.880 32.500 -0.046 0.000 0.850 136 K HN 0.305 nan 8.250 nan 0.000 0.521 137 G N 0.905 109.637 108.800 -0.113 0.000 2.153 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 137 G C -0.120 174.601 174.900 -0.300 0.000 0.994 137 G CA 0.076 45.074 45.100 -0.171 0.000 0.698 137 G HN 0.171 nan 8.290 nan 0.000 0.521 138 Q N -1.312 118.309 119.800 -0.298 0.000 2.207 138 Q HA 0.639 4.979 4.340 -0.000 0.000 0.237 138 Q C -0.536 175.156 176.000 -0.514 0.000 0.998 138 Q CA -0.624 54.998 55.803 -0.302 0.000 0.951 138 Q CB 0.636 29.294 28.738 -0.133 0.000 1.213 138 Q HN 0.374 nan 8.270 nan 0.000 0.499 139 Y N 0.760 121.065 120.300 0.008 0.000 2.747 139 Y HA 0.227 4.777 4.550 -0.000 0.000 0.362 139 Y C -1.461 174.364 175.900 -0.125 0.000 1.026 139 Y CA -1.489 56.616 58.100 0.009 0.000 1.135 139 Y CB 0.782 39.394 38.460 0.254 0.000 1.175 139 Y HN 0.447 nan 8.280 nan 0.000 0.643 140 P HA -0.056 nan 4.420 nan 0.000 0.240 140 P C 0.170 177.221 177.300 -0.415 0.000 1.190 140 P CA 1.133 63.972 63.100 -0.435 0.000 0.781 140 P CB 0.313 31.620 31.700 -0.655 0.000 0.931 141 Y N -0.454 119.871 120.300 0.040 0.000 2.442 141 Y HA 0.241 4.791 4.550 -0.000 0.000 0.250 141 Y C 1.053 176.916 175.900 -0.062 0.000 1.113 141 Y CA -0.168 57.930 58.100 -0.004 0.000 1.273 141 Y CB -0.785 37.667 38.460 -0.012 0.000 1.138 141 Y HN -0.216 nan 8.280 nan 0.000 0.522 142 T N 4.199 118.742 114.554 -0.019 0.000 2.837 142 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 142 T C -0.203 174.300 174.700 -0.328 0.000 0.984 142 T CA -0.810 61.086 62.100 -0.340 0.000 1.049 142 T CB 1.316 69.729 68.868 -0.758 0.000 0.947 142 T HN 0.335 nan 8.240 nan 0.000 0.472 143 R N 1.270 121.553 120.500 -0.362 0.000 2.739 143 R HA 0.512 4.852 4.340 -0.000 0.000 0.266 143 R C -2.052 174.256 176.300 0.013 0.000 1.044 143 R CA -0.929 55.147 56.100 -0.041 0.000 0.885 143 R CB 0.760 31.093 30.300 0.054 0.000 1.260 143 R HN 0.496 nan 8.270 nan 0.000 0.477 144 I N 1.772 122.451 120.570 0.181 0.000 2.359 144 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 144 I C -0.205 175.963 176.117 0.085 0.000 0.987 144 I CA -0.433 60.951 61.300 0.140 0.000 1.225 144 I CB 1.797 39.923 38.000 0.210 0.000 1.366 144 I HN 0.623 nan 8.210 nan 0.000 0.466 145 E N 3.701 123.927 120.200 0.043 0.000 2.446 145 E HA 0.267 4.617 4.350 -0.000 0.000 0.276 145 E C -0.569 176.044 176.600 0.022 0.000 0.969 145 E CA -1.096 55.317 56.400 0.023 0.000 0.800 145 E CB 1.393 31.089 29.700 -0.006 0.000 1.341 145 E HN 0.519 nan 8.360 nan 0.000 0.460 146 N N 0.287 118.998 118.700 0.018 0.000 2.699 146 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 146 N C -1.490 174.133 175.510 0.189 0.000 0.993 146 N CA 0.268 53.343 53.050 0.042 0.000 0.759 146 N CB -0.845 37.624 38.487 -0.030 0.000 0.906 146 N HN 0.239 nan 8.380 nan 0.000 0.541 147 V N 3.558 123.554 119.914 0.137 0.000 2.408 147 V HA 0.351 4.471 4.120 -0.000 0.000 0.267 147 V C 0.582 176.774 176.094 0.163 0.000 1.047 147 V CA -0.106 62.262 62.300 0.114 0.000 0.937 147 V CB 0.831 32.684 31.823 0.050 0.000 0.999 147 V HN 0.585 nan 8.190 nan 0.000 0.472 148 H N 2.782 121.841 119.070 -0.017 0.000 2.990 148 H HA 0.545 5.101 4.556 -0.000 0.000 0.336 148 H C -1.439 173.878 175.328 -0.018 0.000 1.306 148 H CA -1.124 54.914 56.048 -0.017 0.000 1.118 148 H CB 1.635 31.386 29.762 -0.017 0.000 1.856 148 H HN 0.190 nan 8.280 nan 0.000 0.538 149 V N 2.552 122.449 119.914 -0.029 0.000 2.389 149 V HA 0.022 4.142 4.120 -0.000 0.000 0.264 149 V C 1.482 177.554 176.094 -0.037 0.000 1.049 149 V CA -0.277 61.976 62.300 -0.078 0.000 0.932 149 V CB 0.736 32.547 31.823 -0.019 0.000 1.011 149 V HN 0.656 nan 8.190 nan 0.000 0.475 150 V N 3.792 123.628 119.914 -0.130 0.000 2.358 150 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 150 V C 0.864 176.966 176.094 0.013 0.000 1.047 150 V CA 1.698 63.986 62.300 -0.021 0.000 1.035 150 V CB -0.196 31.589 31.823 -0.063 0.000 0.658 150 V HN 0.982 nan 8.190 nan 0.000 0.452 151 E N -0.736 119.455 120.200 -0.016 0.000 2.380 151 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 151 E C -1.152 175.437 176.600 -0.020 0.000 0.999 151 E CA -0.707 55.691 56.400 -0.003 0.000 0.800 151 E CB 1.710 31.413 29.700 0.005 0.000 1.228 151 E HN 0.134 nan 8.360 nan 0.000 0.436 152 K N 3.499 123.891 120.400 -0.014 0.000 2.502 152 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 152 K C -1.697 174.890 176.600 -0.021 0.000 0.947 152 K CA -0.639 55.629 56.287 -0.031 0.000 0.834 152 K CB 1.641 34.122 32.500 -0.031 0.000 1.112 152 K HN 0.273 nan 8.250 nan 0.000 0.427 153 V N 4.581 124.473 119.914 -0.037 0.000 2.427 153 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 153 V C -0.457 175.605 176.094 -0.054 0.000 1.034 153 V CA -0.615 61.681 62.300 -0.007 0.000 0.893 153 V CB 1.389 33.239 31.823 0.046 0.000 0.982 153 V HN 0.724 nan 8.190 nan 0.000 0.452 154 K N 3.168 123.561 120.400 -0.011 0.000 2.668 154 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 154 K C -0.526 176.083 176.600 0.015 0.000 0.976 154 K CA -0.372 55.880 56.287 -0.058 0.000 0.902 154 K CB 1.478 33.908 32.500 -0.116 0.000 1.172 154 K HN 0.704 nan 8.250 nan 0.000 0.452 155 T N 3.502 118.100 114.554 0.073 0.000 2.916 155 T HA 0.096 4.446 4.350 -0.000 0.000 0.303 155 T C -0.495 174.272 174.700 0.111 0.000 1.025 155 T CA 0.159 62.358 62.100 0.166 0.000 1.142 155 T CB 0.101 69.077 68.868 0.180 0.000 0.947 155 T HN 0.422 nan 8.240 nan 0.000 0.544 156 H N 1.995 121.086 119.070 0.035 0.000 2.519 156 H HA 0.370 4.926 4.556 -0.000 0.000 0.316 156 H C 0.526 175.875 175.328 0.035 0.000 1.065 156 H CA -0.603 55.460 56.048 0.026 0.000 1.264 156 H CB 0.551 30.325 29.762 0.020 0.000 1.413 156 H HN 0.597 nan 8.280 nan 0.000 0.465 157 N N 0.000 118.786 118.700 0.143 0.000 1.763 157 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 157 N CA 0.000 53.114 53.050 0.106 0.000 0.885 157 N CB 0.000 38.535 38.487 0.080 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667