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 1p4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYNNHDKIR DFIIIEAYMF RFKKKVKPEV DMTIKEFILL TYLFHQQENT DATA SEQUENCE LPFKKIVSDL CYKQSDLVQH IKVLVKHSYI SKVRSKIDER NTYISISEEQ DATA SEQUENCE REKIAERVTL FDQIIKQFNL ADQSESQMIP KDSKEFLNLM MYTMYFKNII DATA SEQUENCE KKHLTLSFVE FTILAIITSQ NKNIVLLKDL IETIHHKYPQ TVRALNNLKK DATA SEQUENCE QGYLIKERST EDERKILIHM DDAQQDHAEQ LLAQVNQLLA DKDHLHLVFE 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N -1.160 119.264 120.400 0.039 0.000 2.283 2 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 2 K C -0.924 175.724 176.600 0.081 0.000 1.066 2 K CA -0.879 55.451 56.287 0.071 0.000 0.891 2 K CB 1.629 34.172 32.500 0.072 0.000 1.438 2 K HN 0.113 nan 8.250 nan 0.000 0.464 3 Y N 2.320 122.623 120.300 0.004 0.000 2.640 3 Y HA 0.089 4.638 4.550 -0.001 0.000 0.355 3 Y C -0.322 175.551 175.900 -0.046 0.000 1.088 3 Y CA -0.376 57.716 58.100 -0.013 0.000 1.443 3 Y CB 0.078 38.542 38.460 0.008 0.000 1.224 3 Y HN 0.449 nan 8.280 nan 0.000 0.516 4 N N 6.309 124.727 118.700 -0.469 0.000 3.111 4 N HA 0.033 4.773 4.740 -0.000 0.000 0.302 4 N C -1.174 173.949 175.510 -0.645 0.000 1.317 4 N CA 0.245 53.032 53.050 -0.438 0.000 1.151 4 N CB -0.428 37.906 38.487 -0.255 0.000 1.456 4 N HN 0.586 nan 8.380 nan 0.000 0.547 5 N N 0.127 118.302 118.700 -0.875 0.000 2.371 5 N HA 0.120 4.859 4.740 -0.000 0.000 0.280 5 N C -0.976 174.273 175.510 -0.435 0.000 1.084 5 N CA -0.428 52.214 53.050 -0.681 0.000 0.892 5 N CB 1.147 39.273 38.487 -0.602 0.000 1.653 5 N HN 0.186 nan 8.380 nan 0.000 0.480 6 H N 0.448 119.533 119.070 0.025 0.000 2.498 6 H HA 0.177 4.733 4.556 0.001 0.000 0.239 6 H C -0.394 175.012 175.328 0.131 0.000 1.586 6 H CA -0.354 55.749 56.048 0.092 0.000 1.164 6 H CB -0.303 29.491 29.762 0.052 0.000 1.597 6 H HN 0.601 nan 8.280 nan 0.000 0.516 7 D N -1.163 119.398 120.400 0.267 0.000 2.588 7 D HA 0.139 4.779 4.640 -0.000 0.000 0.268 7 D C 1.163 177.610 176.300 0.244 0.000 1.176 7 D CA -0.866 53.273 54.000 0.232 0.000 1.080 7 D CB 1.189 42.129 40.800 0.233 0.000 1.186 7 D HN -0.066 nan 8.370 nan 0.000 0.619 8 K N -0.656 119.856 120.400 0.187 0.000 2.288 8 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 8 K C 1.923 178.734 176.600 0.353 0.000 1.048 8 K CA 0.565 56.972 56.287 0.200 0.000 0.956 8 K CB -0.222 32.260 32.500 -0.030 0.000 0.746 8 K HN 0.399 nan 8.250 nan 0.000 0.461 9 I N 0.922 121.682 120.570 0.317 0.000 2.252 9 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 9 I C 2.692 178.849 176.117 0.067 0.000 1.102 9 I CA 1.026 62.482 61.300 0.260 0.000 1.385 9 I CB -0.232 37.866 38.000 0.163 0.000 1.064 9 I HN 0.151 nan 8.210 nan 0.000 0.414 10 R N 1.091 121.675 120.500 0.141 0.000 2.096 10 R HA -0.203 4.136 4.340 -0.000 0.000 0.235 10 R C 1.798 178.203 176.300 0.176 0.000 1.127 10 R CA 1.908 58.137 56.100 0.215 0.000 0.968 10 R CB -0.214 30.373 30.300 0.477 0.000 0.861 10 R HN 0.280 nan 8.270 nan 0.000 0.440 11 D N 0.163 120.703 120.400 0.233 0.000 2.092 11 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 11 D C 1.574 178.011 176.300 0.227 0.000 0.994 11 D CA 1.358 55.497 54.000 0.232 0.000 0.828 11 D CB -0.456 40.523 40.800 0.298 0.000 0.963 11 D HN 0.215 nan 8.370 nan 0.000 0.450 12 F N 1.543 121.562 119.950 0.116 0.000 2.069 12 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 12 F C 2.240 177.904 175.800 -0.226 0.000 1.113 12 F CA 1.259 59.102 58.000 -0.262 0.000 1.214 12 F CB -0.492 37.800 39.000 -1.180 0.000 0.978 12 F HN -0.111 nan 8.300 nan 0.000 0.474 13 I N 0.361 120.747 120.570 -0.307 0.000 2.118 13 I HA -0.372 3.797 4.170 -0.000 0.000 0.241 13 I C 2.518 178.509 176.117 -0.210 0.000 1.070 13 I CA 1.893 63.031 61.300 -0.271 0.000 1.327 13 I CB -0.656 37.298 38.000 -0.076 0.000 1.034 13 I HN 0.206 nan 8.210 nan 0.000 0.405 14 I N 0.648 121.164 120.570 -0.089 0.000 2.163 14 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 14 I C 2.507 178.579 176.117 -0.075 0.000 1.085 14 I CA 1.776 63.056 61.300 -0.032 0.000 1.347 14 I CB -0.288 37.725 38.000 0.022 0.000 1.044 14 I HN 0.176 nan 8.210 nan 0.000 0.408 15 I N 0.376 120.863 120.570 -0.138 0.000 2.252 15 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 15 I C 2.600 178.591 176.117 -0.209 0.000 1.102 15 I CA 1.235 62.444 61.300 -0.151 0.000 1.385 15 I CB -0.382 37.543 38.000 -0.125 0.000 1.064 15 I HN 0.210 nan 8.210 nan 0.000 0.414 16 E N 1.617 121.542 120.200 -0.459 0.000 2.085 16 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 16 E C 2.117 178.473 176.600 -0.407 0.000 0.994 16 E CA 1.896 57.997 56.400 -0.498 0.000 0.801 16 E CB -0.204 28.981 29.700 -0.860 0.000 0.743 16 E HN 0.426 nan 8.360 nan 0.000 0.453 17 A N -0.425 122.166 122.820 -0.382 0.000 1.902 17 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 17 A C 2.266 179.795 177.584 -0.092 0.000 1.181 17 A CA 1.595 53.388 52.037 -0.406 0.000 0.623 17 A CB -1.112 17.826 19.000 -0.104 0.000 0.818 17 A HN 0.558 nan 8.150 nan 0.000 0.443 18 Y N -0.085 120.152 120.300 -0.105 0.000 2.128 18 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 18 Y C 2.289 178.195 175.900 0.010 0.000 1.154 18 Y CA 2.226 60.336 58.100 0.017 0.000 1.149 18 Y CB -0.194 38.258 38.460 -0.012 0.000 0.976 18 Y HN 0.210 nan 8.280 nan 0.000 0.505 19 M N -0.711 118.916 119.600 0.044 0.000 2.213 19 M HA -0.187 4.292 4.480 -0.000 0.000 0.263 19 M C 2.167 178.455 176.300 -0.020 0.000 1.062 19 M CA 1.396 56.674 55.300 -0.037 0.000 1.105 19 M CB -1.610 30.950 32.600 -0.068 0.000 1.385 19 M HN 0.500 nan 8.290 nan 0.000 0.417 20 F N 1.393 121.228 119.950 -0.193 0.000 2.075 20 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 20 F C 2.462 178.215 175.800 -0.078 0.000 1.113 20 F CA 1.705 59.615 58.000 -0.151 0.000 1.218 20 F CB -0.283 38.510 39.000 -0.344 0.000 0.984 20 F HN 0.022 nan 8.300 nan 0.000 0.472 21 R N -0.759 119.693 120.500 -0.080 0.000 2.081 21 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 21 R C 2.304 178.500 176.300 -0.173 0.000 1.131 21 R CA 1.847 57.905 56.100 -0.070 0.000 0.960 21 R CB -1.081 29.331 30.300 0.186 0.000 0.856 21 R HN 0.399 nan 8.270 nan 0.000 0.436 22 F N 2.136 121.722 119.950 -0.606 0.000 2.069 22 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 22 F C 2.483 177.977 175.800 -0.510 0.000 1.113 22 F CA 1.802 59.171 58.000 -1.051 0.000 1.214 22 F CB -0.155 38.252 39.000 -0.989 0.000 0.978 22 F HN -0.208 nan 8.300 nan 0.000 0.474 23 K N 0.932 121.262 120.400 -0.117 0.000 2.020 23 K HA -0.279 4.040 4.320 -0.000 0.000 0.212 23 K C 2.251 178.703 176.600 -0.246 0.000 1.050 23 K CA 2.135 58.357 56.287 -0.108 0.000 0.929 23 K CB -0.494 31.976 32.500 -0.050 0.000 0.714 23 K HN 0.269 nan 8.250 nan 0.000 0.443 24 K N 0.573 120.759 120.400 -0.357 0.000 2.034 24 K HA -0.284 4.036 4.320 -0.000 0.000 0.214 24 K C 2.155 178.627 176.600 -0.214 0.000 1.051 24 K CA 2.263 58.350 56.287 -0.333 0.000 0.931 24 K CB -0.207 32.004 32.500 -0.482 0.000 0.715 24 K HN 0.155 nan 8.250 nan 0.000 0.446 25 K N -0.166 120.110 120.400 -0.207 0.000 2.116 25 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 25 K C 1.793 178.267 176.600 -0.210 0.000 1.052 25 K CA 0.998 57.200 56.287 -0.143 0.000 0.952 25 K CB 0.293 32.793 32.500 0.000 0.000 0.729 25 K HN 0.057 nan 8.250 nan 0.000 0.446 26 V N 1.439 121.124 119.914 -0.381 0.000 2.500 26 V HA -0.101 4.018 4.120 -0.000 0.000 0.243 26 V C 2.300 178.271 176.094 -0.205 0.000 1.039 26 V CA 1.430 63.499 62.300 -0.384 0.000 1.053 26 V CB -0.332 31.026 31.823 -0.775 0.000 0.695 26 V HN 0.353 nan 8.190 nan 0.000 0.463 27 K N 0.785 121.087 120.400 -0.162 0.000 2.127 27 K HA -0.218 4.101 4.320 -0.000 0.000 0.208 27 K C -0.356 176.216 176.600 -0.046 0.000 1.047 27 K CA 2.096 58.344 56.287 -0.064 0.000 0.927 27 K CB -0.953 31.522 32.500 -0.041 0.000 0.716 27 K HN 0.419 nan 8.250 nan 0.000 0.450 28 P HA -0.060 nan 4.420 nan 0.000 0.225 28 P C 0.352 177.633 177.300 -0.032 0.000 1.156 28 P CA 0.877 63.953 63.100 -0.039 0.000 0.787 28 P CB 0.216 31.890 31.700 -0.044 0.000 0.802 29 E N -0.921 119.252 120.200 -0.046 0.000 2.447 29 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 29 E C 0.291 176.883 176.600 -0.013 0.000 1.028 29 E CA 0.319 56.699 56.400 -0.033 0.000 0.876 29 E CB 0.450 30.120 29.700 -0.050 0.000 0.885 29 E HN 0.122 nan 8.360 nan 0.000 0.500 30 V N 1.522 121.435 119.914 -0.002 0.000 2.735 30 V HA 0.177 4.297 4.120 -0.000 0.000 0.310 30 V C 0.651 176.770 176.094 0.042 0.000 1.061 30 V CA -0.676 61.651 62.300 0.044 0.000 0.913 30 V CB 2.375 34.258 31.823 0.101 0.000 1.005 30 V HN -0.102 nan 8.190 nan 0.000 0.428 31 D N 1.825 122.244 120.400 0.031 0.000 2.289 31 D HA 0.051 4.691 4.640 -0.000 0.000 0.207 31 D C 0.679 176.953 176.300 -0.043 0.000 0.966 31 D CA 0.715 54.712 54.000 -0.004 0.000 0.868 31 D CB 0.557 41.347 40.800 -0.016 0.000 0.943 31 D HN 0.484 nan 8.370 nan 0.000 0.514 32 M N 1.947 121.508 119.600 -0.065 0.000 2.180 32 M HA 0.093 4.573 4.480 -0.000 0.000 0.358 32 M C 0.338 176.571 176.300 -0.111 0.000 1.233 32 M CA -0.314 54.841 55.300 -0.241 0.000 1.114 32 M CB 1.200 33.398 32.600 -0.669 0.000 1.594 32 M HN -0.141 nan 8.290 nan 0.000 0.467 33 T N 1.838 116.312 114.554 -0.134 0.000 2.856 33 T HA 0.204 4.554 4.350 -0.000 0.000 0.306 33 T C 1.238 175.944 174.700 0.010 0.000 1.062 33 T CA -0.495 61.579 62.100 -0.043 0.000 1.083 33 T CB 0.551 69.370 68.868 -0.081 0.000 0.984 33 T HN 0.741 nan 8.240 nan 0.000 0.542 34 I N 0.867 121.499 120.570 0.104 0.000 2.226 34 I HA -0.110 4.059 4.170 -0.000 0.000 0.245 34 I C 2.819 178.974 176.117 0.062 0.000 1.100 34 I CA 1.499 62.905 61.300 0.176 0.000 1.374 34 I CB -0.396 37.771 38.000 0.279 0.000 1.057 34 I HN 0.831 nan 8.210 nan 0.000 0.413 35 K N 1.264 121.632 120.400 -0.054 0.000 2.097 35 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 35 K C 1.903 178.340 176.600 -0.272 0.000 1.049 35 K CA 1.669 57.838 56.287 -0.197 0.000 0.933 35 K CB 0.008 32.209 32.500 -0.499 0.000 0.717 35 K HN 0.296 nan 8.250 nan 0.000 0.442 36 E N -0.478 119.525 120.200 -0.328 0.000 2.077 36 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 36 E C 1.748 178.105 176.600 -0.405 0.000 0.989 36 E CA 1.316 57.501 56.400 -0.358 0.000 0.800 36 E CB -0.091 29.367 29.700 -0.403 0.000 0.746 36 E HN 0.250 nan 8.360 nan 0.000 0.452 37 F N 0.384 120.078 119.950 -0.427 0.000 2.216 37 F HA -0.119 4.408 4.527 0.000 0.000 0.300 37 F C 1.994 177.529 175.800 -0.442 0.000 1.085 37 F CA 0.907 58.493 58.000 -0.691 0.000 1.326 37 F CB -0.079 38.013 39.000 -1.513 0.000 1.027 37 F HN 0.044 nan 8.300 nan 0.000 0.497 38 I N -0.842 119.716 120.570 -0.020 0.000 2.353 38 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 38 I C 2.199 178.454 176.117 0.229 0.000 1.119 38 I CA 0.911 62.337 61.300 0.210 0.000 1.417 38 I CB -0.358 37.841 38.000 0.331 0.000 1.078 38 I HN 0.112 nan 8.210 nan 0.000 0.421 39 L N 0.201 121.483 121.223 0.099 0.000 2.027 39 L HA -0.212 4.127 4.340 -0.000 0.000 0.206 39 L C 2.510 179.500 176.870 0.200 0.000 1.074 39 L CA 1.351 56.271 54.840 0.134 0.000 0.745 39 L CB -0.437 41.631 42.059 0.015 0.000 0.898 39 L HN 0.248 nan 8.230 nan 0.000 0.433 40 L N -0.961 120.296 121.223 0.057 0.000 2.083 40 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 40 L C 2.594 179.595 176.870 0.218 0.000 1.083 40 L CA 1.325 56.197 54.840 0.053 0.000 0.752 40 L CB -0.818 41.139 42.059 -0.169 0.000 0.899 40 L HN 0.262 nan 8.230 nan 0.000 0.433 41 T N -1.215 113.506 114.554 0.278 0.000 2.708 41 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 41 T C 1.675 176.718 174.700 0.573 0.000 1.037 41 T CA 1.551 63.908 62.100 0.428 0.000 1.146 41 T CB -0.388 68.759 68.868 0.465 0.000 0.865 41 T HN 0.329 nan 8.240 nan 0.000 0.435 42 Y N 2.023 122.590 120.300 0.444 0.000 2.097 42 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 42 Y C 2.023 178.192 175.900 0.448 0.000 1.152 42 Y CA 1.300 59.715 58.100 0.525 0.000 1.136 42 Y CB -0.628 38.025 38.460 0.321 0.000 0.975 42 Y HN 0.110 nan 8.280 nan 0.000 0.498 43 L N -0.992 120.435 121.223 0.340 0.000 2.127 43 L HA -0.214 4.125 4.340 -0.000 0.000 0.211 43 L C 2.354 179.287 176.870 0.106 0.000 1.089 43 L CA 1.548 56.495 54.840 0.179 0.000 0.757 43 L CB -0.752 41.459 42.059 0.252 0.000 0.899 43 L HN 0.339 nan 8.230 nan 0.000 0.434 44 F N 0.009 119.969 119.950 0.016 0.000 2.163 44 F HA -0.126 4.399 4.527 -0.003 0.000 0.297 44 F C 1.947 177.595 175.800 -0.254 0.000 1.094 44 F CA 1.082 59.017 58.000 -0.109 0.000 1.290 44 F CB -0.152 38.765 39.000 -0.138 0.000 1.017 44 F HN 0.093 nan 8.300 nan 0.000 0.483 45 H N 2.884 121.885 119.070 -0.115 0.000 2.983 45 H HA 0.194 4.749 4.556 -0.002 0.000 0.222 45 H C -0.579 174.596 175.328 -0.255 0.000 1.828 45 H CA 0.268 56.100 56.048 -0.360 0.000 1.309 45 H CB -1.099 28.185 29.762 -0.796 0.000 1.644 45 H HN 0.467 nan 8.280 nan 0.000 0.561 46 Q N -0.418 119.264 119.800 -0.196 0.000 2.593 46 Q HA 0.051 4.391 4.340 -0.000 0.000 0.242 46 Q C 0.496 176.424 176.000 -0.120 0.000 0.944 46 Q CA -0.806 54.936 55.803 -0.102 0.000 1.041 46 Q CB 0.955 29.642 28.738 -0.084 0.000 1.588 46 Q HN 0.084 nan 8.270 nan 0.000 0.464 47 Q N 0.781 120.531 119.800 -0.083 0.000 2.112 47 Q HA -0.130 4.209 4.340 -0.000 0.000 0.206 47 Q C -0.338 175.639 176.000 -0.040 0.000 0.987 47 Q CA 1.571 57.332 55.803 -0.070 0.000 0.858 47 Q CB -0.486 28.226 28.738 -0.043 0.000 0.905 47 Q HN 0.684 nan 8.270 nan 0.000 0.420 48 E N 1.705 121.900 120.200 -0.010 0.000 2.442 48 E HA -0.000 4.349 4.350 -0.000 0.000 0.262 48 E C -0.065 176.546 176.600 0.018 0.000 1.004 48 E CA 0.215 56.625 56.400 0.016 0.000 0.928 48 E CB 0.398 30.126 29.700 0.047 0.000 0.937 48 E HN 0.278 nan 8.360 nan 0.000 0.446 49 N N 0.389 119.105 118.700 0.027 0.000 2.398 49 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 49 N C -0.734 174.815 175.510 0.065 0.000 1.122 49 N CA 0.229 53.300 53.050 0.034 0.000 0.866 49 N CB 0.650 39.153 38.487 0.025 0.000 0.970 49 N HN 0.295 nan 8.380 nan 0.000 0.462 50 T N -0.061 114.543 114.554 0.084 0.000 3.097 50 T HA 0.562 4.912 4.350 -0.000 0.000 0.332 50 T C -2.262 172.540 174.700 0.170 0.000 1.269 50 T CA -0.839 61.340 62.100 0.132 0.000 1.076 50 T CB 0.489 69.430 68.868 0.122 0.000 1.209 50 T HN -0.068 nan 8.240 nan 0.000 0.474 51 L N 2.416 123.765 121.223 0.210 0.000 2.469 51 L HA 0.886 5.226 4.340 -0.000 0.000 0.256 51 L C -2.987 173.956 176.870 0.121 0.000 1.006 51 L CA -2.704 52.250 54.840 0.190 0.000 0.832 51 L CB 0.392 42.544 42.059 0.156 0.000 1.421 51 L HN 0.347 nan 8.230 nan 0.000 0.410 52 P HA 0.139 nan 4.420 nan 0.000 0.280 52 P C 0.574 177.787 177.300 -0.145 0.000 1.244 52 P CA -0.238 62.597 63.100 -0.443 0.000 0.784 52 P CB 1.002 32.451 31.700 -0.419 0.000 0.913 53 F N 4.537 124.335 119.950 -0.252 0.000 2.126 53 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 53 F C 1.667 177.415 175.800 -0.087 0.000 1.096 53 F CA 1.936 59.871 58.000 -0.109 0.000 1.255 53 F CB -0.621 38.325 39.000 -0.090 0.000 0.997 53 F HN 0.123 nan 8.300 nan 0.000 0.479 54 K N 0.823 121.069 120.400 -0.257 0.000 2.360 54 K HA -0.188 4.132 4.320 -0.000 0.000 0.201 54 K C 1.991 178.431 176.600 -0.267 0.000 1.046 54 K CA 1.109 57.209 56.287 -0.311 0.000 0.940 54 K CB -0.520 31.900 32.500 -0.134 0.000 0.748 54 K HN 0.371 nan 8.250 nan 0.000 0.465 55 K N 0.615 120.902 120.400 -0.187 0.000 2.103 55 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 55 K C 1.752 178.273 176.600 -0.132 0.000 1.052 55 K CA 0.945 57.178 56.287 -0.090 0.000 0.945 55 K CB 0.028 32.538 32.500 0.015 0.000 0.722 55 K HN 0.062 nan 8.250 nan 0.000 0.443 56 I N 0.607 121.035 120.570 -0.236 0.000 2.252 56 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 56 I C 2.162 178.025 176.117 -0.423 0.000 1.102 56 I CA 0.695 61.759 61.300 -0.393 0.000 1.385 56 I CB -0.228 37.576 38.000 -0.327 0.000 1.064 56 I HN -0.053 nan 8.210 nan 0.000 0.414 57 V N 0.447 120.054 119.914 -0.511 0.000 2.392 57 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 57 V C 2.663 178.622 176.094 -0.224 0.000 1.059 57 V CA 2.374 64.442 62.300 -0.386 0.000 1.051 57 V CB -0.558 30.985 31.823 -0.467 0.000 0.658 57 V HN 0.527 nan 8.190 nan 0.000 0.455 58 S N -0.365 115.214 115.700 -0.202 0.000 2.406 58 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 58 S C 1.610 176.141 174.600 -0.115 0.000 1.030 58 S CA 1.515 59.639 58.200 -0.126 0.000 0.958 58 S CB -0.287 62.856 63.200 -0.094 0.000 0.811 58 S HN 0.633 nan 8.310 nan 0.000 0.489 59 D N 1.147 121.462 120.400 -0.141 0.000 2.144 59 D HA 0.139 4.779 4.640 -0.000 0.000 0.200 59 D C 0.718 176.911 176.300 -0.178 0.000 0.978 59 D CA 0.798 54.722 54.000 -0.127 0.000 0.833 59 D CB -0.028 40.739 40.800 -0.056 0.000 0.961 59 D HN 0.389 nan 8.370 nan 0.000 0.470 60 L N -0.437 120.645 121.223 -0.235 0.000 2.440 60 L HA 0.263 4.602 4.340 -0.000 0.000 0.262 60 L C 0.788 177.550 176.870 -0.181 0.000 1.072 60 L CA -0.792 53.921 54.840 -0.211 0.000 0.798 60 L CB 1.306 43.267 42.059 -0.164 0.000 1.307 60 L HN 0.007 nan 8.230 nan 0.000 0.475 61 C N -1.277 117.857 119.300 -0.276 0.000 2.791 61 C HA 0.170 4.630 4.460 -0.000 0.000 0.270 61 C C 0.673 175.541 174.990 -0.204 0.000 1.257 61 C CA -0.666 58.218 59.018 -0.223 0.000 1.699 61 C CB -1.260 26.352 27.740 -0.214 0.000 1.904 61 C HN 0.400 nan 8.230 nan 0.000 0.603 62 Y N 2.018 122.290 120.300 -0.046 0.000 2.397 62 Y HA 0.148 4.698 4.550 -0.001 0.000 0.335 62 Y C 1.124 177.007 175.900 -0.029 0.000 1.213 62 Y CA 0.152 58.237 58.100 -0.025 0.000 1.391 62 Y CB 0.507 38.956 38.460 -0.018 0.000 1.293 62 Y HN 0.074 nan 8.280 nan 0.000 0.557 63 K N 1.889 122.394 120.400 0.174 0.000 2.258 63 K HA -0.054 4.266 4.320 -0.000 0.000 0.264 63 K C 0.999 177.663 176.600 0.106 0.000 1.007 63 K CA -0.279 56.066 56.287 0.096 0.000 0.941 63 K CB 0.741 33.291 32.500 0.083 0.000 0.966 63 K HN 0.807 nan 8.250 nan 0.000 0.480 64 Q N 1.493 121.337 119.800 0.074 0.000 2.124 64 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 64 Q C 1.661 177.770 176.000 0.182 0.000 0.977 64 Q CA 2.300 58.176 55.803 0.122 0.000 0.850 64 Q CB 0.031 28.841 28.738 0.119 0.000 0.901 64 Q HN 0.733 nan 8.270 nan 0.000 0.429 65 S N 0.084 115.855 115.700 0.119 0.000 2.419 65 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 65 S C 1.099 175.750 174.600 0.086 0.000 1.016 65 S CA 1.305 59.559 58.200 0.090 0.000 0.974 65 S CB -0.104 63.133 63.200 0.062 0.000 0.786 65 S HN 0.398 nan 8.310 nan 0.000 0.492 66 D N 0.416 120.882 120.400 0.109 0.000 2.340 66 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 66 D C 1.073 177.453 176.300 0.134 0.000 1.039 66 D CA 0.151 54.218 54.000 0.111 0.000 0.866 66 D CB 0.320 41.195 40.800 0.125 0.000 0.913 66 D HN 0.311 nan 8.370 nan 0.000 0.523 67 L N -0.157 121.162 121.223 0.160 0.000 2.467 67 L HA 0.046 4.385 4.340 -0.000 0.000 0.213 67 L C 2.380 179.354 176.870 0.173 0.000 1.053 67 L CA 0.502 55.469 54.840 0.213 0.000 0.847 67 L CB -0.833 41.416 42.059 0.317 0.000 1.075 67 L HN -0.166 nan 8.230 nan 0.000 0.479 68 V N 0.407 120.388 119.914 0.112 0.000 2.277 68 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 68 V C 2.668 178.680 176.094 -0.137 0.000 1.067 68 V CA 1.820 64.059 62.300 -0.102 0.000 1.047 68 V CB -0.537 31.232 31.823 -0.090 0.000 0.649 68 V HN 0.497 nan 8.190 nan 0.000 0.447 69 Q N -1.144 118.554 119.800 -0.170 0.000 2.123 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 69 Q C 2.180 177.989 176.000 -0.318 0.000 0.966 69 Q CA 1.344 56.984 55.803 -0.272 0.000 0.845 69 Q CB -0.506 28.011 28.738 -0.369 0.000 0.907 69 Q HN 0.754 nan 8.270 nan 0.000 0.439 70 H N 0.010 119.056 119.070 -0.040 0.000 2.495 70 H HA 0.019 4.575 4.556 -0.000 0.000 0.287 70 H C 1.979 177.293 175.328 -0.023 0.000 1.033 70 H CA 0.476 56.496 56.048 -0.047 0.000 1.307 70 H CB 0.360 30.067 29.762 -0.091 0.000 1.401 70 H HN 0.133 nan 8.280 nan 0.000 0.555 71 I N 1.142 121.742 120.570 0.050 0.000 2.286 71 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 71 I C 2.189 178.310 176.117 0.006 0.000 1.104 71 I CA 0.890 62.212 61.300 0.038 0.000 1.397 71 I CB -0.542 37.438 38.000 -0.033 0.000 1.072 71 I HN 0.117 nan 8.210 nan 0.000 0.417 72 K N 0.411 120.785 120.400 -0.045 0.000 2.032 72 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 72 K C 2.152 178.756 176.600 0.006 0.000 1.048 72 K CA 1.217 57.478 56.287 -0.042 0.000 0.927 72 K CB -0.219 32.234 32.500 -0.077 0.000 0.712 72 K HN 0.102 nan 8.250 nan 0.000 0.441 73 V N 1.955 121.887 119.914 0.030 0.000 2.287 73 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 73 V C 2.221 178.456 176.094 0.236 0.000 1.053 73 V CA 1.691 64.071 62.300 0.133 0.000 1.027 73 V CB -0.428 31.473 31.823 0.130 0.000 0.646 73 V HN 0.310 nan 8.190 nan 0.000 0.447 74 L N -0.648 120.674 121.223 0.166 0.000 2.131 74 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 74 L C 2.415 179.432 176.870 0.244 0.000 1.092 74 L CA 1.040 56.010 54.840 0.216 0.000 0.759 74 L CB -0.628 41.497 42.059 0.110 0.000 0.903 74 L HN 0.231 nan 8.230 nan 0.000 0.435 75 V N 0.007 119.999 119.914 0.131 0.000 2.283 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.243 75 V C 2.534 178.650 176.094 0.036 0.000 1.039 75 V CA 1.724 64.072 62.300 0.079 0.000 1.016 75 V CB -0.439 31.401 31.823 0.029 0.000 0.650 75 V HN 0.415 nan 8.190 nan 0.000 0.449 76 K N -0.667 119.724 120.400 -0.014 0.000 2.173 76 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 76 K C 1.702 178.154 176.600 -0.247 0.000 1.046 76 K CA 1.658 57.859 56.287 -0.144 0.000 0.929 76 K CB -0.160 32.215 32.500 -0.208 0.000 0.720 76 K HN 0.566 nan 8.250 nan 0.000 0.453 77 H N -0.369 118.729 119.070 0.045 0.000 2.519 77 H HA 0.142 4.698 4.556 -0.000 0.000 0.289 77 H C 0.115 175.372 175.328 -0.120 0.000 1.040 77 H CA 0.519 56.573 56.048 0.010 0.000 1.165 77 H CB 0.465 30.311 29.762 0.139 0.000 1.462 77 H HN 0.167 nan 8.280 nan 0.000 0.555 78 S N -0.466 115.232 115.700 -0.003 0.000 3.380 78 S HA -0.238 4.232 4.470 -0.000 0.000 0.300 78 S C 0.869 175.428 174.600 -0.068 0.000 1.255 78 S CA 0.744 58.911 58.200 -0.056 0.000 0.963 78 S CB -1.844 61.290 63.200 -0.110 0.000 1.106 78 S HN 0.541 nan 8.310 nan 0.000 0.629 79 Y N 0.716 121.055 120.300 0.064 0.000 2.395 79 Y HA 0.333 4.882 4.550 -0.001 0.000 0.293 79 Y C 1.310 177.247 175.900 0.062 0.000 1.123 79 Y CA 1.015 59.150 58.100 0.058 0.000 1.227 79 Y CB 0.228 38.718 38.460 0.050 0.000 1.012 79 Y HN 0.690 nan 8.280 nan 0.000 0.552 80 I N -5.030 115.662 120.570 0.203 0.000 3.263 80 I HA 0.659 4.828 4.170 -0.000 0.000 0.314 80 I C -0.863 175.312 176.117 0.097 0.000 1.269 80 I CA -1.095 60.291 61.300 0.145 0.000 0.942 80 I CB 2.264 40.358 38.000 0.157 0.000 1.305 80 I HN -0.469 nan 8.210 nan 0.000 0.474 81 S N 0.842 116.593 115.700 0.085 0.000 2.570 81 S HA 0.589 5.058 4.470 -0.000 0.000 0.286 81 S C -1.290 173.351 174.600 0.069 0.000 1.099 81 S CA -0.890 57.347 58.200 0.061 0.000 0.913 81 S CB 1.994 65.224 63.200 0.049 0.000 1.085 81 S HN 0.707 nan 8.310 nan 0.000 0.480 82 K N 0.483 120.912 120.400 0.050 0.000 2.345 82 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 82 K C -1.487 175.148 176.600 0.059 0.000 0.934 82 K CA -0.693 55.627 56.287 0.056 0.000 0.801 82 K CB 1.416 33.925 32.500 0.014 0.000 1.137 82 K HN 0.308 nan 8.250 nan 0.000 0.424 83 V N 2.839 122.813 119.914 0.100 0.000 2.555 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 83 V C -0.055 176.120 176.094 0.136 0.000 1.038 83 V CA -1.060 61.298 62.300 0.096 0.000 0.887 83 V CB 1.525 33.403 31.823 0.092 0.000 0.991 83 V HN 0.764 nan 8.190 nan 0.000 0.434 84 R N 1.658 122.213 120.500 0.093 0.000 2.539 84 R HA 0.351 4.691 4.340 -0.000 0.000 0.275 84 R C 0.500 176.889 176.300 0.149 0.000 1.077 84 R CA 0.166 56.332 56.100 0.111 0.000 1.097 84 R CB 0.887 31.223 30.300 0.059 0.000 1.018 84 R HN 0.823 nan 8.270 nan 0.000 0.483 85 S N 1.455 117.290 115.700 0.225 0.000 2.533 85 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 85 S C 0.667 175.317 174.600 0.084 0.000 1.304 85 S CA -0.295 58.047 58.200 0.237 0.000 1.063 85 S CB 0.503 63.921 63.200 0.364 0.000 0.881 85 S HN 0.431 nan 8.310 nan 0.000 0.493 86 K N 4.109 124.511 120.400 0.004 0.000 2.459 86 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 86 K C 1.070 177.678 176.600 0.013 0.000 1.030 86 K CA 0.485 56.769 56.287 -0.007 0.000 1.026 86 K CB -0.104 32.369 32.500 -0.046 0.000 0.809 86 K HN 0.625 nan 8.250 nan 0.000 0.504 87 I N -0.052 120.542 120.570 0.040 0.000 4.682 87 I HA -0.028 4.141 4.170 -0.000 0.000 0.229 87 I C 0.661 176.814 176.117 0.059 0.000 0.980 87 I CA -0.194 61.136 61.300 0.049 0.000 1.588 87 I CB -0.044 37.997 38.000 0.067 0.000 1.448 87 I HN -0.111 nan 8.210 nan 0.000 0.457 88 D N 1.880 122.329 120.400 0.081 0.000 2.453 88 D HA 0.037 4.677 4.640 -0.000 0.000 0.223 88 D C 0.553 176.900 176.300 0.078 0.000 1.183 88 D CA 0.138 54.180 54.000 0.070 0.000 0.933 88 D CB 0.500 41.342 40.800 0.070 0.000 1.038 88 D HN 0.232 nan 8.370 nan 0.000 0.513 89 E N 1.701 121.937 120.200 0.060 0.000 2.492 89 E HA -0.205 4.145 4.350 -0.000 0.000 0.204 89 E C 1.482 178.113 176.600 0.052 0.000 1.073 89 E CA 0.449 56.883 56.400 0.056 0.000 0.887 89 E CB 0.082 29.804 29.700 0.037 0.000 0.813 89 E HN 0.542 nan 8.360 nan 0.000 0.562 90 R N -0.116 120.414 120.500 0.051 0.000 2.334 90 R HA 0.150 4.490 4.340 -0.000 0.000 0.216 90 R C 0.472 176.801 176.300 0.049 0.000 0.905 90 R CA -0.170 55.954 56.100 0.040 0.000 1.064 90 R CB 0.178 30.497 30.300 0.033 0.000 1.046 90 R HN -0.063 nan 8.270 nan 0.000 0.508 91 N N 0.911 119.656 118.700 0.075 0.000 2.447 91 N HA 0.271 5.010 4.740 -0.000 0.000 0.271 91 N C -0.767 174.799 175.510 0.093 0.000 1.226 91 N CA -0.020 53.080 53.050 0.083 0.000 0.980 91 N CB 1.654 40.198 38.487 0.094 0.000 1.206 91 N HN -0.059 nan 8.380 nan 0.000 0.558 92 T N 0.554 115.139 114.554 0.052 0.000 2.909 92 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 92 T C -1.253 173.419 174.700 -0.046 0.000 1.073 92 T CA -0.376 61.759 62.100 0.058 0.000 0.999 92 T CB 0.855 69.701 68.868 -0.037 0.000 1.098 92 T HN 0.209 nan 8.240 nan 0.000 0.477 93 Y N 1.017 121.371 120.300 0.090 0.000 2.446 93 Y HA 0.678 5.228 4.550 -0.001 0.000 0.345 93 Y C -0.378 175.580 175.900 0.097 0.000 0.984 93 Y CA -1.176 56.987 58.100 0.105 0.000 1.058 93 Y CB 1.235 39.740 38.460 0.075 0.000 1.220 93 Y HN 0.434 nan 8.280 nan 0.000 0.455 94 I N 2.487 123.187 120.570 0.218 0.000 2.377 94 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 94 I C -0.312 175.910 176.117 0.175 0.000 0.987 94 I CA -0.246 61.161 61.300 0.178 0.000 1.185 94 I CB 1.601 39.712 38.000 0.184 0.000 1.341 94 I HN 0.574 nan 8.210 nan 0.000 0.455 95 S N 6.349 122.132 115.700 0.138 0.000 2.537 95 S HA 0.833 5.303 4.470 -0.000 0.000 0.301 95 S C -0.545 174.115 174.600 0.100 0.000 1.092 95 S CA -0.734 57.534 58.200 0.114 0.000 1.048 95 S CB 1.484 64.737 63.200 0.089 0.000 1.053 95 S HN 0.408 nan 8.310 nan 0.000 0.501 96 I N 2.809 123.432 120.570 0.088 0.000 2.466 96 I HA 0.270 4.440 4.170 -0.000 0.000 0.279 96 I C 0.460 176.613 176.117 0.059 0.000 1.033 96 I CA -0.516 60.833 61.300 0.083 0.000 1.123 96 I CB 1.744 39.797 38.000 0.088 0.000 1.237 96 I HN 0.867 nan 8.210 nan 0.000 0.460 97 S N 2.955 118.687 115.700 0.053 0.000 2.608 97 S HA 0.117 4.587 4.470 -0.000 0.000 0.261 97 S C 1.099 175.721 174.600 0.037 0.000 1.314 97 S CA -0.235 57.987 58.200 0.037 0.000 0.992 97 S CB 1.600 64.818 63.200 0.030 0.000 0.935 97 S HN 0.706 nan 8.310 nan 0.000 0.564 98 E N 0.406 120.622 120.200 0.026 0.000 2.153 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 98 E C 1.870 178.489 176.600 0.032 0.000 0.988 98 E CA 1.826 58.241 56.400 0.025 0.000 0.811 98 E CB -0.272 29.439 29.700 0.017 0.000 0.746 98 E HN 0.840 nan 8.360 nan 0.000 0.466 99 E N -0.404 119.811 120.200 0.026 0.000 2.107 99 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 99 E C 2.015 178.632 176.600 0.028 0.000 0.982 99 E CA 0.995 57.407 56.400 0.021 0.000 0.809 99 E CB 0.041 29.746 29.700 0.008 0.000 0.756 99 E HN 0.408 nan 8.360 nan 0.000 0.459 100 Q N -0.102 119.722 119.800 0.040 0.000 2.137 100 Q HA -0.077 4.262 4.340 -0.000 0.000 0.198 100 Q C 2.225 178.293 176.000 0.113 0.000 0.960 100 Q CA 0.807 56.648 55.803 0.063 0.000 0.847 100 Q CB -0.082 28.702 28.738 0.077 0.000 0.915 100 Q HN 0.098 nan 8.270 nan 0.000 0.448 101 R N 0.777 121.339 120.500 0.103 0.000 2.152 101 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 101 R C 1.607 178.003 176.300 0.161 0.000 1.117 101 R CA 1.046 57.225 56.100 0.132 0.000 0.981 101 R CB 0.228 30.574 30.300 0.077 0.000 0.870 101 R HN 0.194 nan 8.270 nan 0.000 0.451 102 E N 0.389 120.656 120.200 0.112 0.000 2.076 102 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 102 E C 1.644 178.307 176.600 0.106 0.000 0.979 102 E CA 0.873 57.335 56.400 0.103 0.000 0.807 102 E CB -0.080 29.657 29.700 0.062 0.000 0.761 102 E HN 0.321 nan 8.360 nan 0.000 0.454 103 K N 0.775 121.231 120.400 0.094 0.000 2.097 103 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 103 K C 2.210 178.964 176.600 0.257 0.000 1.050 103 K CA 0.672 57.010 56.287 0.086 0.000 0.938 103 K CB -0.026 32.430 32.500 -0.075 0.000 0.718 103 K HN 0.029 nan 8.250 nan 0.000 0.442 104 I N 0.664 121.414 120.570 0.300 0.000 2.202 104 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 104 I C 2.466 178.667 176.117 0.141 0.000 1.091 104 I CA 1.091 62.566 61.300 0.292 0.000 1.368 104 I CB -0.406 37.766 38.000 0.287 0.000 1.058 104 I HN 0.201 nan 8.210 nan 0.000 0.410 105 A N 1.417 124.326 122.820 0.149 0.000 1.892 105 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 105 A C 2.265 179.793 177.584 -0.094 0.000 1.188 105 A CA 2.269 54.273 52.037 -0.055 0.000 0.631 105 A CB -0.892 18.217 19.000 0.182 0.000 0.822 105 A HN 0.662 nan 8.150 nan 0.000 0.447 106 E N -0.690 119.525 120.200 0.025 0.000 2.051 106 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 106 E C 2.113 178.744 176.600 0.051 0.000 0.991 106 E CA 1.426 57.845 56.400 0.031 0.000 0.799 106 E CB -0.368 29.365 29.700 0.055 0.000 0.748 106 E HN 0.382 nan 8.360 nan 0.000 0.449 107 R N 0.975 121.536 120.500 0.102 0.000 2.105 107 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 107 R C 2.221 178.605 176.300 0.139 0.000 1.135 107 R CA 1.400 57.579 56.100 0.132 0.000 0.967 107 R CB -0.594 29.769 30.300 0.105 0.000 0.861 107 R HN 0.210 nan 8.270 nan 0.000 0.442 108 V N -0.491 119.430 119.914 0.012 0.000 2.871 108 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 108 V C 1.740 177.827 176.094 -0.011 0.000 1.082 108 V CA 2.034 64.333 62.300 -0.001 0.000 1.105 108 V CB -0.264 31.381 31.823 -0.297 0.000 0.713 108 V HN 0.406 nan 8.190 nan 0.000 0.473 109 T N 0.141 114.659 114.554 -0.059 0.000 2.904 109 T HA -0.028 4.321 4.350 -0.000 0.000 0.267 109 T C 1.881 176.592 174.700 0.020 0.000 1.059 109 T CA 0.970 63.045 62.100 -0.042 0.000 1.137 109 T CB -0.090 68.752 68.868 -0.044 0.000 0.879 109 T HN 0.291 nan 8.240 nan 0.000 0.467 110 L N -0.007 121.261 121.223 0.076 0.000 2.056 110 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 110 L C 2.270 179.194 176.870 0.090 0.000 1.078 110 L CA 1.519 56.418 54.840 0.098 0.000 0.749 110 L CB -0.369 41.791 42.059 0.168 0.000 0.901 110 L HN 0.196 nan 8.230 nan 0.000 0.433 111 F N 1.418 121.309 119.950 -0.099 0.000 2.134 111 F HA -0.257 4.271 4.527 0.001 0.000 0.299 111 F C 2.268 177.948 175.800 -0.200 0.000 1.097 111 F CA 1.579 59.392 58.000 -0.312 0.000 1.264 111 F CB -0.517 38.331 39.000 -0.252 0.000 1.001 111 F HN 0.205 nan 8.300 nan 0.000 0.479 112 D N -0.148 120.196 120.400 -0.095 0.000 2.116 112 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 112 D C 2.238 178.462 176.300 -0.126 0.000 0.998 112 D CA 1.563 55.473 54.000 -0.150 0.000 0.836 112 D CB -0.515 40.246 40.800 -0.066 0.000 0.951 112 D HN 0.439 nan 8.370 nan 0.000 0.449 113 Q N -0.014 119.745 119.800 -0.069 0.000 2.119 113 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 113 Q C 2.403 178.376 176.000 -0.046 0.000 0.972 113 Q CA 0.790 56.569 55.803 -0.041 0.000 0.847 113 Q CB -0.045 28.683 28.738 -0.016 0.000 0.903 113 Q HN 0.289 nan 8.270 nan 0.000 0.433 114 I N 0.307 120.830 120.570 -0.079 0.000 2.226 114 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 114 I C 2.089 178.200 176.117 -0.011 0.000 1.100 114 I CA 1.067 62.322 61.300 -0.074 0.000 1.374 114 I CB -0.183 37.739 38.000 -0.130 0.000 1.057 114 I HN 0.297 nan 8.210 nan 0.000 0.413 115 I N 0.551 121.053 120.570 -0.113 0.000 2.226 115 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 115 I C 2.644 178.849 176.117 0.145 0.000 1.100 115 I CA 1.343 62.659 61.300 0.027 0.000 1.374 115 I CB -0.405 37.438 38.000 -0.261 0.000 1.057 115 I HN 0.203 nan 8.210 nan 0.000 0.413 116 K N 1.020 121.443 120.400 0.038 0.000 2.002 116 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 116 K C 2.135 178.775 176.600 0.067 0.000 1.048 116 K CA 1.659 57.975 56.287 0.048 0.000 0.930 116 K CB -0.080 32.423 32.500 0.006 0.000 0.714 116 K HN 0.363 nan 8.250 nan 0.000 0.438 117 Q N -0.533 119.299 119.800 0.053 0.000 2.124 117 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 117 Q C 2.015 178.048 176.000 0.054 0.000 0.977 117 Q CA 1.523 57.347 55.803 0.035 0.000 0.850 117 Q CB -0.193 28.555 28.738 0.015 0.000 0.901 117 Q HN 0.356 nan 8.270 nan 0.000 0.429 118 F N 2.392 122.336 119.950 -0.008 0.000 2.102 118 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 118 F C 1.742 177.574 175.800 0.054 0.000 1.105 118 F CA 1.268 59.265 58.000 -0.006 0.000 1.239 118 F CB -0.172 38.843 39.000 0.023 0.000 0.991 118 F HN 0.016 nan 8.300 nan 0.000 0.474 119 N N 1.049 119.842 118.700 0.154 0.000 2.149 119 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 119 N C 2.008 177.479 175.510 -0.066 0.000 1.019 119 N CA 1.737 54.834 53.050 0.080 0.000 0.857 119 N CB -0.610 37.991 38.487 0.190 0.000 0.997 119 N HN 0.391 nan 8.380 nan 0.000 0.426 120 L N 0.315 121.503 121.223 -0.057 0.000 2.093 120 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 120 L C 2.148 178.951 176.870 -0.111 0.000 1.085 120 L CA 0.958 55.760 54.840 -0.063 0.000 0.755 120 L CB -0.353 41.684 42.059 -0.037 0.000 0.904 120 L HN 0.093 nan 8.230 nan 0.000 0.435 121 A N -1.351 121.363 122.820 -0.178 0.000 2.218 121 A HA -0.030 4.289 4.320 -0.000 0.000 0.209 121 A C 0.483 177.896 177.584 -0.286 0.000 1.168 121 A CA 0.128 52.046 52.037 -0.199 0.000 0.804 121 A CB -0.354 18.533 19.000 -0.188 0.000 0.834 121 A HN 0.323 nan 8.150 nan 0.000 0.482 122 D N -0.900 119.264 120.400 -0.393 0.000 2.217 122 D HA 0.318 4.958 4.640 -0.000 0.000 0.248 122 D C 0.127 176.325 176.300 -0.169 0.000 1.008 122 D CA -0.417 53.339 54.000 -0.406 0.000 0.914 122 D CB 0.738 41.074 40.800 -0.774 0.000 1.182 122 D HN 0.155 nan 8.370 nan 0.000 0.451 123 Q N 1.106 120.850 119.800 -0.095 0.000 2.892 123 Q HA 0.052 4.392 4.340 -0.000 0.000 0.237 123 Q C -0.057 175.949 176.000 0.009 0.000 1.157 123 Q CA -0.113 55.673 55.803 -0.028 0.000 0.939 123 Q CB -0.513 28.225 28.738 0.001 0.000 1.715 123 Q HN 0.379 nan 8.270 nan 0.000 0.451 124 S N -0.571 115.130 115.700 0.001 0.000 3.772 124 S HA -0.085 4.385 4.470 -0.000 0.000 0.191 124 S C 0.855 175.474 174.600 0.031 0.000 1.060 124 S CA -0.082 58.145 58.200 0.043 0.000 1.051 124 S CB 0.079 63.299 63.200 0.033 0.000 1.578 124 S HN 0.568 nan 8.310 nan 0.000 0.481 125 E N 1.680 121.904 120.200 0.039 0.000 2.086 125 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 125 E C 0.736 177.350 176.600 0.024 0.000 0.975 125 E CA 0.272 56.689 56.400 0.028 0.000 0.813 125 E CB 0.180 29.901 29.700 0.034 0.000 0.768 125 E HN 0.596 nan 8.360 nan 0.000 0.457 126 S N -0.345 115.373 115.700 0.031 0.000 2.632 126 S HA 0.024 4.493 4.470 -0.000 0.000 0.267 126 S C 0.586 175.180 174.600 -0.011 0.000 1.276 126 S CA -0.335 57.874 58.200 0.014 0.000 0.998 126 S CB 1.304 64.518 63.200 0.023 0.000 0.953 126 S HN 0.312 nan 8.310 nan 0.000 0.547 127 Q N 1.960 121.746 119.800 -0.025 0.000 2.392 127 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 127 Q C 1.460 177.418 176.000 -0.070 0.000 0.917 127 Q CA 0.572 56.350 55.803 -0.042 0.000 0.939 127 Q CB -0.090 28.626 28.738 -0.037 0.000 1.063 127 Q HN 0.487 nan 8.270 nan 0.000 0.516 128 M N 1.696 121.250 119.600 -0.077 0.000 2.059 128 M HA 0.022 4.502 4.480 -0.000 0.000 0.259 128 M C 1.066 177.237 176.300 -0.214 0.000 1.072 128 M CA 0.640 55.867 55.300 -0.122 0.000 1.117 128 M CB -0.843 31.700 32.600 -0.095 0.000 1.320 128 M HN 0.592 nan 8.290 nan 0.000 0.408 129 I N 1.047 121.448 120.570 -0.281 0.000 3.229 129 I HA -0.114 4.056 4.170 -0.000 0.000 0.341 129 I C -2.249 173.623 176.117 -0.408 0.000 1.181 129 I CA -1.023 59.960 61.300 -0.529 0.000 1.491 129 I CB -0.761 37.005 38.000 -0.391 0.000 1.281 129 I HN 0.052 nan 8.210 nan 0.000 0.524 130 P HA 0.118 nan 4.420 nan 0.000 0.268 130 P C -0.564 176.665 177.300 -0.118 0.000 1.205 130 P CA -0.040 62.908 63.100 -0.253 0.000 0.771 130 P CB 0.703 32.282 31.700 -0.201 0.000 0.858 131 K N 0.965 121.319 120.400 -0.077 0.000 2.367 131 K HA 0.149 4.468 4.320 -0.000 0.000 0.195 131 K C -0.132 176.443 176.600 -0.041 0.000 1.060 131 K CA 0.555 56.818 56.287 -0.039 0.000 1.022 131 K CB 0.155 32.633 32.500 -0.037 0.000 0.894 131 K HN 0.651 nan 8.250 nan 0.000 0.540 132 D N -3.336 117.030 120.400 -0.056 0.000 2.665 132 D HA 0.084 4.724 4.640 -0.000 0.000 0.287 132 D C 0.569 176.820 176.300 -0.083 0.000 1.266 132 D CA -0.260 53.691 54.000 -0.083 0.000 0.830 132 D CB 0.447 41.225 40.800 -0.037 0.000 1.356 132 D HN -0.151 nan 8.370 nan 0.000 0.437 133 S N 0.229 115.873 115.700 -0.092 0.000 2.368 133 S HA -0.399 4.071 4.470 -0.000 0.000 0.226 133 S C 1.752 176.454 174.600 0.170 0.000 1.044 133 S CA 1.771 60.003 58.200 0.052 0.000 1.062 133 S CB -0.623 62.719 63.200 0.238 0.000 0.931 133 S HN 0.636 nan 8.310 nan 0.000 0.440 134 K N 1.356 121.790 120.400 0.057 0.000 2.032 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 134 K C 2.295 178.926 176.600 0.051 0.000 1.048 134 K CA 1.865 58.128 56.287 -0.040 0.000 0.927 134 K CB -0.337 31.974 32.500 -0.314 0.000 0.712 134 K HN 0.594 nan 8.250 nan 0.000 0.441 135 E N -0.776 119.426 120.200 0.002 0.000 2.106 135 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 135 E C 1.792 178.369 176.600 -0.039 0.000 0.984 135 E CA 1.073 57.441 56.400 -0.053 0.000 0.806 135 E CB -0.157 29.490 29.700 -0.089 0.000 0.750 135 E HN 0.340 nan 8.360 nan 0.000 0.458 136 F N 1.416 121.293 119.950 -0.121 0.000 2.095 136 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 136 F C 2.132 177.924 175.800 -0.014 0.000 1.104 136 F CA 1.029 58.952 58.000 -0.128 0.000 1.232 136 F CB -0.180 38.701 39.000 -0.199 0.000 0.987 136 F HN 0.065 nan 8.300 nan 0.000 0.475 137 L N 1.108 122.530 121.223 0.332 0.000 1.971 137 L HA -0.310 4.029 4.340 -0.000 0.000 0.215 137 L C 2.066 178.986 176.870 0.083 0.000 1.072 137 L CA 2.129 57.139 54.840 0.283 0.000 0.758 137 L CB -1.687 40.601 42.059 0.382 0.000 0.889 137 L HN 0.225 nan 8.230 nan 0.000 0.433 138 N N 0.167 118.891 118.700 0.040 0.000 2.069 138 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 138 N C 1.993 177.438 175.510 -0.107 0.000 1.031 138 N CA 1.735 54.747 53.050 -0.064 0.000 0.852 138 N CB -0.392 38.007 38.487 -0.146 0.000 1.018 138 N HN 0.428 nan 8.380 nan 0.000 0.423 139 L N 0.154 121.276 121.223 -0.169 0.000 2.131 139 L HA -0.114 4.225 4.340 -0.000 0.000 0.210 139 L C 2.379 179.167 176.870 -0.137 0.000 1.092 139 L CA 0.777 55.519 54.840 -0.162 0.000 0.759 139 L CB -0.308 41.584 42.059 -0.279 0.000 0.903 139 L HN 0.165 nan 8.230 nan 0.000 0.435 140 M N -0.558 118.900 119.600 -0.236 0.000 2.175 140 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 140 M C 2.125 178.360 176.300 -0.107 0.000 1.063 140 M CA 1.774 56.947 55.300 -0.210 0.000 1.119 140 M CB -0.170 32.310 32.600 -0.200 0.000 1.377 140 M HN 0.065 nan 8.290 nan 0.000 0.415 141 M N -1.272 118.281 119.600 -0.078 0.000 2.296 141 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 141 M C 2.103 178.433 176.300 0.050 0.000 1.064 141 M CA 1.325 56.580 55.300 -0.074 0.000 1.109 141 M CB -1.631 30.917 32.600 -0.086 0.000 1.396 141 M HN 0.438 nan 8.290 nan 0.000 0.430 142 Y N 1.854 122.138 120.300 -0.028 0.000 2.200 142 Y HA -0.207 4.344 4.550 0.000 0.000 0.290 142 Y C 2.551 178.589 175.900 0.230 0.000 1.137 142 Y CA 2.144 60.301 58.100 0.096 0.000 1.163 142 Y CB -0.788 37.699 38.460 0.045 0.000 0.988 142 Y HN 0.431 nan 8.280 nan 0.000 0.518 143 T N -2.067 112.457 114.554 -0.052 0.000 2.833 143 T HA -0.228 4.121 4.350 -0.000 0.000 0.269 143 T C 1.900 176.604 174.700 0.005 0.000 1.054 143 T CA 1.784 63.893 62.100 0.014 0.000 1.135 143 T CB -0.524 68.329 68.868 -0.025 0.000 0.869 143 T HN 0.414 nan 8.240 nan 0.000 0.466 144 M N -0.404 119.173 119.600 -0.038 0.000 2.156 144 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 144 M C 2.282 178.554 176.300 -0.047 0.000 1.067 144 M CA 1.590 56.847 55.300 -0.070 0.000 1.131 144 M CB -0.481 32.043 32.600 -0.126 0.000 1.368 144 M HN 0.305 nan 8.290 nan 0.000 0.416 145 Y N 0.493 120.728 120.300 -0.109 0.000 2.145 145 Y HA -0.278 4.272 4.550 0.000 0.000 0.286 145 Y C 2.145 177.963 175.900 -0.138 0.000 1.145 145 Y CA 1.693 59.745 58.100 -0.081 0.000 1.148 145 Y CB -0.485 37.990 38.460 0.025 0.000 0.981 145 Y HN 0.133 nan 8.280 nan 0.000 0.507 146 F N 1.202 120.942 119.950 -0.350 0.000 2.095 146 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 146 F C 2.179 177.598 175.800 -0.636 0.000 1.104 146 F CA 2.182 59.818 58.000 -0.607 0.000 1.232 146 F CB -0.324 38.111 39.000 -0.942 0.000 0.987 146 F HN -0.068 nan 8.300 nan 0.000 0.475 147 K N 0.014 120.227 120.400 -0.311 0.000 2.097 147 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 147 K C 1.782 178.199 176.600 -0.304 0.000 1.049 147 K CA 1.385 57.487 56.287 -0.307 0.000 0.933 147 K CB -0.338 32.009 32.500 -0.255 0.000 0.717 147 K HN 0.290 nan 8.250 nan 0.000 0.442 148 N N 1.198 119.718 118.700 -0.300 0.000 2.142 148 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 148 N C 1.852 177.156 175.510 -0.343 0.000 1.023 148 N CA 1.037 53.925 53.050 -0.270 0.000 0.852 148 N CB -0.140 38.208 38.487 -0.232 0.000 0.998 148 N HN 0.167 nan 8.380 nan 0.000 0.424 149 I N 1.044 121.322 120.570 -0.488 0.000 2.226 149 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 149 I C 1.839 177.719 176.117 -0.395 0.000 1.100 149 I CA 0.635 61.676 61.300 -0.431 0.000 1.374 149 I CB -0.079 37.551 38.000 -0.617 0.000 1.057 149 I HN 0.034 nan 8.210 nan 0.000 0.413 150 I N 1.475 121.707 120.570 -0.564 0.000 2.127 150 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 150 I C 2.456 178.397 176.117 -0.294 0.000 1.075 150 I CA 1.828 62.824 61.300 -0.507 0.000 1.334 150 I CB -1.327 36.382 38.000 -0.484 0.000 1.040 150 I HN 0.392 nan 8.210 nan 0.000 0.405 151 K N 0.865 121.129 120.400 -0.228 0.000 2.365 151 K HA -0.153 4.167 4.320 -0.000 0.000 0.199 151 K C 1.953 178.436 176.600 -0.195 0.000 1.045 151 K CA 0.865 57.055 56.287 -0.162 0.000 0.962 151 K CB -0.090 32.346 32.500 -0.108 0.000 0.759 151 K HN 0.305 nan 8.250 nan 0.000 0.469 152 K N 0.722 120.960 120.400 -0.270 0.000 2.166 152 K HA -0.047 4.272 4.320 -0.000 0.000 0.201 152 K C 1.466 177.766 176.600 -0.500 0.000 1.052 152 K CA 0.714 56.769 56.287 -0.387 0.000 0.969 152 K CB 0.195 32.397 32.500 -0.497 0.000 0.761 152 K HN 0.264 nan 8.250 nan 0.000 0.459 153 H N -0.533 118.417 119.070 -0.201 0.000 2.648 153 H HA 0.233 4.789 4.556 -0.000 0.000 0.265 153 H C 0.458 175.694 175.328 -0.154 0.000 0.961 153 H CA 0.200 56.143 56.048 -0.175 0.000 1.185 153 H CB 0.721 30.357 29.762 -0.210 0.000 1.449 153 H HN 0.080 nan 8.280 nan 0.000 0.523 154 L N -0.117 121.050 121.223 -0.093 0.000 2.235 154 L HA 0.253 4.592 4.340 -0.000 0.000 0.260 154 L C 1.406 178.237 176.870 -0.066 0.000 1.025 154 L CA -0.345 54.447 54.840 -0.079 0.000 0.836 154 L CB 1.881 43.852 42.059 -0.145 0.000 1.395 154 L HN -0.079 nan 8.230 nan 0.000 0.443 155 T N -3.040 111.498 114.554 -0.025 0.000 3.010 155 T HA 0.358 4.707 4.350 -0.000 0.000 0.257 155 T C 0.457 175.143 174.700 -0.024 0.000 1.020 155 T CA -0.197 61.894 62.100 -0.015 0.000 0.938 155 T CB -0.009 68.873 68.868 0.023 0.000 1.049 155 T HN 0.193 nan 8.240 nan 0.000 0.522 156 L N 3.050 124.248 121.223 -0.042 0.000 2.418 156 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 156 L C 1.014 177.855 176.870 -0.049 0.000 1.143 156 L CA -0.923 53.882 54.840 -0.059 0.000 0.809 156 L CB 1.005 43.014 42.059 -0.082 0.000 1.124 156 L HN 0.300 nan 8.230 nan 0.000 0.456 157 S N 0.632 116.302 115.700 -0.051 0.000 2.655 157 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 157 S C 0.772 175.389 174.600 0.028 0.000 1.240 157 S CA -0.491 57.688 58.200 -0.036 0.000 0.986 157 S CB 0.667 63.797 63.200 -0.116 0.000 0.985 157 S HN 0.553 nan 8.310 nan 0.000 0.562 158 F N 0.287 120.245 119.950 0.014 0.000 2.325 158 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 158 F C 1.523 177.413 175.800 0.150 0.000 1.090 158 F CA 0.630 58.696 58.000 0.110 0.000 1.392 158 F CB -0.962 38.120 39.000 0.137 0.000 1.053 158 F HN 0.286 nan 8.300 nan 0.000 0.521 159 V N 1.180 120.674 119.914 -0.700 0.000 2.379 159 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 159 V C 2.335 178.222 176.094 -0.345 0.000 1.044 159 V CA 2.141 63.996 62.300 -0.741 0.000 1.036 159 V CB -0.719 30.520 31.823 -0.973 0.000 0.664 159 V HN 0.339 nan 8.190 nan 0.000 0.453 160 E N -0.375 119.679 120.200 -0.242 0.000 2.110 160 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 160 E C 2.018 178.560 176.600 -0.097 0.000 0.988 160 E CA 1.554 57.853 56.400 -0.170 0.000 0.804 160 E CB -0.247 29.361 29.700 -0.154 0.000 0.745 160 E HN 0.586 nan 8.360 nan 0.000 0.458 161 F N 1.636 121.511 119.950 -0.125 0.000 2.146 161 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 161 F C 2.278 178.081 175.800 0.006 0.000 1.096 161 F CA 1.512 59.476 58.000 -0.061 0.000 1.275 161 F CB -0.435 38.566 39.000 0.002 0.000 1.008 161 F HN -0.116 nan 8.300 nan 0.000 0.480 162 T N 1.405 116.006 114.554 0.078 0.000 2.652 162 T HA -0.221 4.128 4.350 -0.000 0.000 0.267 162 T C 2.176 176.809 174.700 -0.111 0.000 1.039 162 T CA 2.140 64.258 62.100 0.031 0.000 1.153 162 T CB -0.542 68.444 68.868 0.197 0.000 0.863 162 T HN 0.257 nan 8.240 nan 0.000 0.428 163 I N 0.535 121.034 120.570 -0.118 0.000 2.264 163 I HA -0.158 4.011 4.170 -0.000 0.000 0.248 163 I C 2.323 178.364 176.117 -0.126 0.000 1.111 163 I CA 0.880 62.113 61.300 -0.111 0.000 1.382 163 I CB -0.340 37.581 38.000 -0.131 0.000 1.060 163 I HN 0.175 nan 8.210 nan 0.000 0.418 164 L N 1.069 122.171 121.223 -0.200 0.000 2.017 164 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 164 L C 2.594 179.344 176.870 -0.200 0.000 1.073 164 L CA 2.134 56.853 54.840 -0.202 0.000 0.745 164 L CB -0.689 41.198 42.059 -0.286 0.000 0.894 164 L HN 0.176 nan 8.230 nan 0.000 0.432 165 A N -0.185 122.421 122.820 -0.356 0.000 1.883 165 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 165 A C 2.283 179.917 177.584 0.082 0.000 1.186 165 A CA 2.220 54.114 52.037 -0.239 0.000 0.624 165 A CB -0.946 17.734 19.000 -0.533 0.000 0.822 165 A HN 0.514 nan 8.150 nan 0.000 0.444 166 I N -1.020 119.578 120.570 0.047 0.000 2.142 166 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 166 I C 2.278 178.450 176.117 0.091 0.000 1.078 166 I CA 1.307 62.698 61.300 0.151 0.000 1.343 166 I CB -0.270 37.777 38.000 0.079 0.000 1.046 166 I HN 0.245 nan 8.210 nan 0.000 0.405 167 I N 0.470 121.061 120.570 0.035 0.000 2.361 167 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 167 I C 2.491 178.630 176.117 0.036 0.000 1.133 167 I CA 1.709 63.028 61.300 0.031 0.000 1.413 167 I CB -0.589 37.420 38.000 0.015 0.000 1.073 167 I HN 0.156 nan 8.210 nan 0.000 0.424 168 T N -0.364 114.211 114.554 0.035 0.000 2.788 168 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 168 T C 1.894 176.610 174.700 0.027 0.000 1.044 168 T CA 1.577 63.700 62.100 0.038 0.000 1.139 168 T CB -0.355 68.536 68.868 0.038 0.000 0.867 168 T HN 0.540 nan 8.240 nan 0.000 0.454 169 S N 1.017 116.731 115.700 0.024 0.000 2.603 169 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 169 S C 1.597 176.162 174.600 -0.058 0.000 0.972 169 S CA 0.226 58.381 58.200 -0.074 0.000 0.935 169 S CB -0.210 62.853 63.200 -0.229 0.000 0.769 169 S HN 0.278 nan 8.310 nan 0.000 0.536 170 Q N 1.566 121.359 119.800 -0.011 0.000 2.403 170 Q HA 0.206 4.546 4.340 -0.000 0.000 0.203 170 Q C -0.066 175.935 176.000 0.002 0.000 0.932 170 Q CA -0.077 55.724 55.803 -0.003 0.000 0.945 170 Q CB -0.629 28.121 28.738 0.020 0.000 1.045 170 Q HN 0.564 nan 8.270 nan 0.000 0.511 171 N N 1.948 120.648 118.700 -0.000 0.000 2.707 171 N HA -0.242 4.497 4.740 -0.000 0.000 0.253 171 N C -0.300 175.222 175.510 0.021 0.000 0.998 171 N CA 1.310 54.364 53.050 0.006 0.000 0.751 171 N CB -0.651 37.832 38.487 -0.008 0.000 0.920 171 N HN 0.467 nan 8.380 nan 0.000 0.539 172 K N -3.950 116.475 120.400 0.041 0.000 3.583 172 K HA -0.188 4.132 4.320 -0.000 0.000 0.287 172 K C -0.073 176.560 176.600 0.055 0.000 1.269 172 K CA 0.804 57.130 56.287 0.064 0.000 0.998 172 K CB -0.871 31.660 32.500 0.052 0.000 1.284 172 K HN 0.336 nan 8.250 nan 0.000 0.472 173 N N 1.270 119.988 118.700 0.030 0.000 2.453 173 N HA 0.125 4.865 4.740 -0.000 0.000 0.253 173 N C -0.002 175.519 175.510 0.018 0.000 1.252 173 N CA 0.196 53.250 53.050 0.008 0.000 0.917 173 N CB 0.327 38.816 38.487 0.002 0.000 1.117 173 N HN 0.023 nan 8.380 nan 0.000 0.442 174 I N 1.203 121.754 120.570 -0.032 0.000 2.428 174 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 174 I C 0.046 176.166 176.117 0.006 0.000 1.019 174 I CA -0.310 60.966 61.300 -0.039 0.000 1.351 174 I CB 0.929 38.835 38.000 -0.156 0.000 1.412 174 I HN 0.101 nan 8.210 nan 0.000 0.513 175 V N 6.949 126.889 119.914 0.043 0.000 2.555 175 V HA 0.449 4.569 4.120 -0.000 0.000 0.302 175 V C -0.011 176.107 176.094 0.039 0.000 1.038 175 V CA -0.909 61.413 62.300 0.037 0.000 0.887 175 V CB 1.729 33.577 31.823 0.042 0.000 0.991 175 V HN 0.406 nan 8.190 nan 0.000 0.434 176 L N 3.655 124.895 121.223 0.029 0.000 2.326 176 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 176 L C 1.282 178.172 176.870 0.034 0.000 1.092 176 L CA -0.403 54.455 54.840 0.031 0.000 0.810 176 L CB 1.246 43.320 42.059 0.025 0.000 1.153 176 L HN 0.632 nan 8.230 nan 0.000 0.439 177 L N 4.117 125.362 121.223 0.038 0.000 2.051 177 L HA -0.252 4.087 4.340 -0.000 0.000 0.214 177 L C 2.560 179.459 176.870 0.047 0.000 1.076 177 L CA 2.012 56.873 54.840 0.036 0.000 0.758 177 L CB -0.537 41.548 42.059 0.043 0.000 0.890 177 L HN 0.772 nan 8.230 nan 0.000 0.433 178 K N -2.008 118.425 120.400 0.056 0.000 2.288 178 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 178 K C 1.257 177.884 176.600 0.045 0.000 1.048 178 K CA 1.476 57.799 56.287 0.060 0.000 0.956 178 K CB -0.418 32.114 32.500 0.054 0.000 0.746 178 K HN 0.297 nan 8.250 nan 0.000 0.461 179 D N 1.527 121.949 120.400 0.036 0.000 2.194 179 D HA -0.090 4.549 4.640 -0.000 0.000 0.204 179 D C 1.833 178.151 176.300 0.030 0.000 0.964 179 D CA 0.415 54.433 54.000 0.031 0.000 0.846 179 D CB -0.033 40.782 40.800 0.026 0.000 0.962 179 D HN 0.086 nan 8.370 nan 0.000 0.490 180 L N 0.770 122.010 121.223 0.028 0.000 2.027 180 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 180 L C 1.887 178.767 176.870 0.018 0.000 1.074 180 L CA 1.415 56.268 54.840 0.021 0.000 0.745 180 L CB -0.628 41.438 42.059 0.011 0.000 0.898 180 L HN 0.036 nan 8.230 nan 0.000 0.433 181 I N 0.307 120.893 120.570 0.026 0.000 2.394 181 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 181 I C 2.461 178.597 176.117 0.032 0.000 1.136 181 I CA 1.185 62.504 61.300 0.032 0.000 1.425 181 I CB -0.189 37.859 38.000 0.079 0.000 1.079 181 I HN 0.317 nan 8.210 nan 0.000 0.425 182 E N 1.075 121.298 120.200 0.038 0.000 2.107 182 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 182 E C 1.966 178.586 176.600 0.033 0.000 0.982 182 E CA 1.763 58.185 56.400 0.037 0.000 0.809 182 E CB -0.205 29.517 29.700 0.037 0.000 0.756 182 E HN 0.275 nan 8.360 nan 0.000 0.459 183 T N 1.345 115.917 114.554 0.031 0.000 2.904 183 T HA 0.071 4.421 4.350 -0.000 0.000 0.267 183 T C 1.159 175.878 174.700 0.031 0.000 1.059 183 T CA 1.005 63.126 62.100 0.036 0.000 1.137 183 T CB -0.380 68.511 68.868 0.039 0.000 0.879 183 T HN 0.370 nan 8.240 nan 0.000 0.467 184 I N 0.207 120.780 120.570 0.006 0.000 2.783 184 I HA 0.383 4.553 4.170 -0.000 0.000 0.312 184 I C 1.740 177.778 176.117 -0.131 0.000 0.988 184 I CA -0.947 60.330 61.300 -0.039 0.000 1.182 184 I CB 0.893 38.872 38.000 -0.035 0.000 1.368 184 I HN 0.131 nan 8.210 nan 0.000 0.511 185 H N 1.564 120.430 119.070 -0.340 0.000 2.535 185 H HA 0.136 4.692 4.556 0.000 0.000 0.273 185 H C 0.071 174.964 175.328 -0.725 0.000 0.983 185 H CA -0.036 55.648 56.048 -0.606 0.000 1.238 185 H CB -0.505 28.741 29.762 -0.861 0.000 1.412 185 H HN 0.592 nan 8.280 nan 0.000 0.562 186 H N 2.238 120.830 119.070 -0.797 0.000 2.790 186 H HA 0.191 4.747 4.556 -0.000 0.000 0.358 186 H C 0.326 175.494 175.328 -0.266 0.000 1.103 186 H CA 0.052 55.773 56.048 -0.546 0.000 1.426 186 H CB 1.285 30.763 29.762 -0.474 0.000 1.424 186 H HN 0.262 nan 8.280 nan 0.000 0.599 187 K N 1.154 121.532 120.400 -0.037 0.000 2.102 187 K HA -0.008 4.312 4.320 -0.000 0.000 0.244 187 K C 1.096 177.727 176.600 0.052 0.000 1.021 187 K CA -0.484 55.822 56.287 0.033 0.000 0.913 187 K CB 0.877 33.423 32.500 0.077 0.000 1.062 187 K HN 0.494 nan 8.250 nan 0.000 0.485 188 Y N 2.520 122.813 120.300 -0.012 0.000 2.040 188 Y HA -0.253 4.296 4.550 -0.001 0.000 0.275 188 Y C -1.134 174.754 175.900 -0.020 0.000 1.171 188 Y CA 2.161 60.253 58.100 -0.013 0.000 1.123 188 Y CB -1.046 37.412 38.460 -0.002 0.000 0.963 188 Y HN 0.546 nan 8.280 nan 0.000 0.493 189 P HA -0.211 nan 4.420 nan 0.000 0.214 189 P C 1.277 178.501 177.300 -0.126 0.000 1.163 189 P CA 2.521 65.615 63.100 -0.010 0.000 0.889 189 P CB -0.064 31.692 31.700 0.093 0.000 0.790 190 Q N -1.286 118.455 119.800 -0.098 0.000 2.084 190 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 190 Q C 2.209 178.081 176.000 -0.214 0.000 0.978 190 Q CA 1.899 57.615 55.803 -0.145 0.000 0.844 190 Q CB -1.794 26.866 28.738 -0.130 0.000 0.898 190 Q HN 0.234 nan 8.270 nan 0.000 0.426 191 T N 0.127 114.549 114.554 -0.220 0.000 2.674 191 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 191 T C 1.937 176.482 174.700 -0.259 0.000 1.039 191 T CA 1.453 63.413 62.100 -0.234 0.000 1.150 191 T CB -0.470 68.285 68.868 -0.189 0.000 0.864 191 T HN 0.037 nan 8.240 nan 0.000 0.427 192 V N 1.586 121.275 119.914 -0.374 0.000 2.287 192 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 192 V C 2.676 178.640 176.094 -0.217 0.000 1.053 192 V CA 1.698 63.785 62.300 -0.355 0.000 1.027 192 V CB -0.575 30.901 31.823 -0.578 0.000 0.646 192 V HN 0.395 nan 8.190 nan 0.000 0.447 193 R N -0.158 120.224 120.500 -0.196 0.000 2.096 193 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 193 R C 2.419 178.642 176.300 -0.127 0.000 1.127 193 R CA 1.429 57.450 56.100 -0.132 0.000 0.968 193 R CB -0.578 29.655 30.300 -0.112 0.000 0.861 193 R HN 0.554 nan 8.270 nan 0.000 0.440 194 A N 1.271 123.994 122.820 -0.162 0.000 1.902 194 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 194 A C 2.191 179.699 177.584 -0.126 0.000 1.181 194 A CA 1.102 53.042 52.037 -0.162 0.000 0.623 194 A CB -0.475 18.393 19.000 -0.218 0.000 0.818 194 A HN 0.167 nan 8.150 nan 0.000 0.443 195 L N -0.333 120.816 121.223 -0.123 0.000 2.056 195 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 195 L C 2.236 179.071 176.870 -0.058 0.000 1.078 195 L CA 1.092 55.880 54.840 -0.086 0.000 0.749 195 L CB -0.617 41.389 42.059 -0.088 0.000 0.901 195 L HN 0.355 nan 8.230 nan 0.000 0.433 196 N N 0.161 118.821 118.700 -0.066 0.000 2.166 196 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 196 N C 1.558 177.054 175.510 -0.023 0.000 1.019 196 N CA 1.088 54.113 53.050 -0.042 0.000 0.856 196 N CB -0.432 38.027 38.487 -0.047 0.000 0.993 196 N HN 0.358 nan 8.380 nan 0.000 0.426 197 N N 0.810 119.492 118.700 -0.031 0.000 2.216 197 N HA 0.018 4.757 4.740 -0.000 0.000 0.183 197 N C 1.906 177.437 175.510 0.036 0.000 1.017 197 N CA 0.347 53.393 53.050 -0.007 0.000 0.861 197 N CB -0.226 38.244 38.487 -0.028 0.000 0.986 197 N HN 0.251 nan 8.380 nan 0.000 0.428 198 L N 1.328 122.561 121.223 0.017 0.000 2.046 198 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 198 L C 2.566 179.518 176.870 0.138 0.000 1.077 198 L CA 1.165 56.056 54.840 0.086 0.000 0.747 198 L CB -0.333 41.724 42.059 -0.003 0.000 0.896 198 L HN 0.194 nan 8.230 nan 0.000 0.432 199 K N 0.751 121.182 120.400 0.051 0.000 1.985 199 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 199 K C 2.267 178.883 176.600 0.027 0.000 1.047 199 K CA 1.507 57.810 56.287 0.027 0.000 0.932 199 K CB -0.095 32.404 32.500 -0.003 0.000 0.716 199 K HN 0.038 nan 8.250 nan 0.000 0.439 200 K N 0.537 120.951 120.400 0.023 0.000 2.089 200 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 200 K C 2.083 178.694 176.600 0.018 0.000 1.048 200 K CA 2.023 58.319 56.287 0.014 0.000 0.926 200 K CB -0.017 32.491 32.500 0.013 0.000 0.714 200 K HN 0.387 nan 8.250 nan 0.000 0.448 201 Q N -1.566 118.273 119.800 0.065 0.000 2.378 201 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 201 Q C 0.975 176.921 176.000 -0.089 0.000 0.954 201 Q CA 0.834 56.664 55.803 0.046 0.000 0.901 201 Q CB 0.470 29.342 28.738 0.223 0.000 0.981 201 Q HN 0.652 nan 8.270 nan 0.000 0.483 202 G N -0.278 108.489 108.800 -0.055 0.000 2.163 202 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.213 202 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.213 202 G C 0.291 175.096 174.900 -0.158 0.000 0.991 202 G CA 0.018 45.039 45.100 -0.132 0.000 0.653 202 G HN 0.350 nan 8.290 nan 0.000 0.518 203 Y N -0.209 120.088 120.300 -0.005 0.000 2.373 203 Y HA 0.369 4.919 4.550 -0.000 0.000 0.293 203 Y C 1.527 177.421 175.900 -0.010 0.000 1.129 203 Y CA 1.534 59.647 58.100 0.022 0.000 1.226 203 Y CB 0.107 38.587 38.460 0.034 0.000 1.000 203 Y HN 0.620 nan 8.280 nan 0.000 0.549 204 L N -3.597 117.683 121.223 0.095 0.000 2.892 204 L HA 0.517 4.856 4.340 -0.000 0.000 0.269 204 L C -1.248 175.577 176.870 -0.075 0.000 1.058 204 L CA -2.003 52.834 54.840 -0.004 0.000 0.923 204 L CB 1.047 43.111 42.059 0.008 0.000 1.518 204 L HN -0.291 nan 8.230 nan 0.000 0.402 205 I N 1.098 121.554 120.570 -0.190 0.000 2.428 205 I HA 0.568 4.738 4.170 -0.000 0.000 0.296 205 I C -0.140 175.891 176.117 -0.145 0.000 0.985 205 I CA -0.488 60.672 61.300 -0.234 0.000 1.260 205 I CB 1.495 39.189 38.000 -0.510 0.000 1.389 205 I HN 0.500 nan 8.210 nan 0.000 0.484 206 K N 7.290 127.654 120.400 -0.060 0.000 2.656 206 K HA 0.347 4.666 4.320 -0.000 0.000 0.241 206 K C -1.282 175.328 176.600 0.017 0.000 0.967 206 K CA -0.278 56.006 56.287 -0.005 0.000 0.946 206 K CB 1.330 33.823 32.500 -0.011 0.000 1.164 206 K HN 0.835 nan 8.250 nan 0.000 0.459 207 E N 2.501 122.736 120.200 0.057 0.000 2.423 207 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 207 E C -0.781 175.854 176.600 0.059 0.000 0.948 207 E CA -1.136 55.300 56.400 0.059 0.000 0.802 207 E CB 1.896 31.647 29.700 0.085 0.000 1.339 207 E HN 0.221 nan 8.360 nan 0.000 0.445 208 R N 0.266 120.793 120.500 0.045 0.000 2.668 208 R HA 0.398 4.737 4.340 -0.000 0.000 0.279 208 R C -0.288 176.030 176.300 0.031 0.000 0.976 208 R CA -0.862 55.260 56.100 0.037 0.000 0.978 208 R CB 1.965 32.283 30.300 0.029 0.000 1.133 208 R HN 0.610 nan 8.270 nan 0.000 0.484 209 S N -0.265 115.449 115.700 0.023 0.000 2.579 209 S HA -0.030 4.440 4.470 -0.000 0.000 0.275 209 S C 1.246 175.855 174.600 0.014 0.000 1.345 209 S CA 0.006 58.214 58.200 0.014 0.000 1.031 209 S CB 0.788 63.993 63.200 0.009 0.000 0.892 209 S HN 0.735 nan 8.310 nan 0.000 0.529 210 T N 0.523 115.083 114.554 0.010 0.000 3.065 210 T HA 0.291 4.640 4.350 -0.000 0.000 0.252 210 T C 0.927 175.631 174.700 0.007 0.000 1.099 210 T CA 0.002 62.108 62.100 0.010 0.000 1.063 210 T CB 0.008 68.881 68.868 0.009 0.000 0.948 210 T HN 0.598 nan 8.240 nan 0.000 0.506 211 E N 1.071 121.274 120.200 0.005 0.000 2.332 211 E HA 0.133 4.482 4.350 -0.000 0.000 0.202 211 E C 0.095 176.698 176.600 0.005 0.000 0.877 211 E CA 0.385 56.787 56.400 0.004 0.000 0.979 211 E CB 0.185 29.886 29.700 0.002 0.000 0.969 211 E HN 0.429 nan 8.360 nan 0.000 0.495 212 D N 1.786 122.190 120.400 0.006 0.000 2.483 212 D HA 0.056 4.695 4.640 -0.000 0.000 0.281 212 D C 0.348 176.654 176.300 0.010 0.000 1.174 212 D CA -0.045 53.959 54.000 0.007 0.000 0.938 212 D CB 0.299 41.102 40.800 0.006 0.000 1.002 212 D HN -0.022 nan 8.370 nan 0.000 0.501 213 E N 1.025 121.232 120.200 0.011 0.000 2.501 213 E HA -0.175 4.175 4.350 -0.000 0.000 0.203 213 E C 1.518 178.128 176.600 0.017 0.000 1.072 213 E CA 0.124 56.532 56.400 0.014 0.000 0.885 213 E CB 0.369 30.077 29.700 0.013 0.000 0.813 213 E HN 0.239 nan 8.360 nan 0.000 0.556 214 R N 1.754 122.263 120.500 0.016 0.000 2.119 214 R HA 0.017 4.357 4.340 -0.000 0.000 0.222 214 R C 0.407 176.721 176.300 0.023 0.000 1.088 214 R CA 0.618 56.728 56.100 0.018 0.000 0.984 214 R CB 0.156 30.464 30.300 0.014 0.000 0.884 214 R HN 0.115 nan 8.270 nan 0.000 0.447 215 K N 1.255 121.668 120.400 0.021 0.000 2.249 215 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 215 K C -0.186 176.432 176.600 0.031 0.000 1.033 215 K CA -0.221 56.081 56.287 0.024 0.000 0.946 215 K CB 1.260 33.770 32.500 0.017 0.000 1.005 215 K HN -0.075 nan 8.250 nan 0.000 0.469 216 I N 5.141 125.734 120.570 0.038 0.000 2.328 216 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 216 I C -0.125 176.021 176.117 0.049 0.000 1.012 216 I CA -0.540 60.786 61.300 0.044 0.000 1.195 216 I CB 0.657 38.685 38.000 0.047 0.000 1.350 216 I HN 0.423 nan 8.210 nan 0.000 0.464 217 L N 7.061 128.323 121.223 0.064 0.000 2.292 217 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 217 L C -0.216 176.750 176.870 0.160 0.000 1.065 217 L CA -0.511 54.386 54.840 0.094 0.000 0.806 217 L CB 1.187 43.294 42.059 0.080 0.000 1.175 217 L HN 0.381 nan 8.230 nan 0.000 0.431 218 I N 2.795 123.465 120.570 0.165 0.000 2.436 218 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 218 I C -0.473 175.787 176.117 0.238 0.000 1.010 218 I CA -0.393 60.996 61.300 0.148 0.000 1.098 218 I CB 1.690 39.728 38.000 0.063 0.000 1.266 218 I HN 0.811 nan 8.210 nan 0.000 0.434 219 H N 3.616 122.693 119.070 0.011 0.000 2.876 219 H HA 0.682 5.238 4.556 -0.001 0.000 0.284 219 H C -1.800 173.540 175.328 0.020 0.000 1.445 219 H CA -1.213 54.843 56.048 0.014 0.000 1.141 219 H CB 1.163 30.931 29.762 0.010 0.000 1.816 219 H HN 0.373 nan 8.280 nan 0.000 0.511 220 M N 1.501 121.105 119.600 0.007 0.000 2.530 220 M HA 0.315 4.795 4.480 -0.000 0.000 0.307 220 M C -1.350 174.967 176.300 0.029 0.000 1.161 220 M CA -0.919 54.358 55.300 -0.039 0.000 0.903 220 M CB 2.227 34.840 32.600 0.021 0.000 1.711 220 M HN 0.832 nan 8.290 nan 0.000 0.451 221 D N -0.462 119.935 120.400 -0.005 0.000 2.432 221 D HA 0.184 4.824 4.640 -0.000 0.000 0.258 221 D C 0.332 176.649 176.300 0.029 0.000 1.146 221 D CA -0.457 53.562 54.000 0.031 0.000 1.015 221 D CB 0.586 41.392 40.800 0.011 0.000 1.107 221 D HN 0.684 nan 8.370 nan 0.000 0.529 222 D N -0.035 120.383 120.400 0.030 0.000 2.204 222 D HA -0.321 4.319 4.640 -0.000 0.000 0.189 222 D C 1.982 178.298 176.300 0.026 0.000 1.006 222 D CA 3.096 57.112 54.000 0.027 0.000 0.855 222 D CB -0.340 40.472 40.800 0.020 0.000 0.946 222 D HN 0.483 nan 8.370 nan 0.000 0.448 223 A N -0.151 122.677 122.820 0.013 0.000 1.873 223 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 223 A C 2.193 179.795 177.584 0.030 0.000 1.193 223 A CA 2.275 54.317 52.037 0.008 0.000 0.629 223 A CB -0.951 18.036 19.000 -0.021 0.000 0.826 223 A HN 0.457 nan 8.150 nan 0.000 0.447 224 Q N -1.185 118.627 119.800 0.020 0.000 2.096 224 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 224 Q C 2.403 178.458 176.000 0.092 0.000 0.982 224 Q CA 1.440 57.274 55.803 0.051 0.000 0.850 224 Q CB -0.237 28.512 28.738 0.019 0.000 0.901 224 Q HN 0.604 nan 8.270 nan 0.000 0.422 225 Q N 0.922 120.761 119.800 0.064 0.000 2.002 225 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 225 Q C 1.778 177.821 176.000 0.073 0.000 0.988 225 Q CA 1.463 57.304 55.803 0.063 0.000 0.843 225 Q CB -0.360 28.406 28.738 0.047 0.000 0.908 225 Q HN 0.429 nan 8.270 nan 0.000 0.420 226 D N -0.641 119.801 120.400 0.071 0.000 2.126 226 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 226 D C 1.934 178.298 176.300 0.107 0.000 1.001 226 D CA 1.585 55.630 54.000 0.075 0.000 0.841 226 D CB -0.298 40.542 40.800 0.067 0.000 0.949 226 D HN 0.359 nan 8.370 nan 0.000 0.446 227 H N 0.658 119.745 119.070 0.029 0.000 2.290 227 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 227 H C 1.901 177.282 175.328 0.088 0.000 1.087 227 H CA 2.256 58.330 56.048 0.043 0.000 1.291 227 H CB -0.382 29.386 29.762 0.011 0.000 1.369 227 H HN 0.091 nan 8.280 nan 0.000 0.492 228 A N 0.260 123.142 122.820 0.102 0.000 1.940 228 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 228 A C 2.322 179.920 177.584 0.023 0.000 1.176 228 A CA 1.976 54.052 52.037 0.065 0.000 0.631 228 A CB -0.614 18.444 19.000 0.098 0.000 0.814 228 A HN 0.567 nan 8.150 nan 0.000 0.446 229 E N -0.128 120.091 120.200 0.032 0.000 2.023 229 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 229 E C 2.270 178.881 176.600 0.019 0.000 1.003 229 E CA 1.949 58.369 56.400 0.033 0.000 0.809 229 E CB -0.292 29.428 29.700 0.033 0.000 0.755 229 E HN 0.744 nan 8.360 nan 0.000 0.449 230 Q N -0.239 119.557 119.800 -0.008 0.000 2.096 230 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 230 Q C 2.154 178.135 176.000 -0.033 0.000 0.993 230 Q CA 1.371 57.160 55.803 -0.024 0.000 0.862 230 Q CB -0.343 28.367 28.738 -0.047 0.000 0.915 230 Q HN 0.276 nan 8.270 nan 0.000 0.416 231 L N 0.948 122.125 121.223 -0.076 0.000 1.989 231 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 231 L C 2.115 179.048 176.870 0.105 0.000 1.071 231 L CA 1.784 56.616 54.840 -0.014 0.000 0.749 231 L CB -0.918 41.135 42.059 -0.010 0.000 0.890 231 L HN 0.361 nan 8.230 nan 0.000 0.431 232 L N -0.526 120.774 121.223 0.128 0.000 2.131 232 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 232 L C 2.749 179.706 176.870 0.145 0.000 1.092 232 L CA 1.053 56.012 54.840 0.200 0.000 0.759 232 L CB -0.865 41.285 42.059 0.152 0.000 0.903 232 L HN 0.302 nan 8.230 nan 0.000 0.435 233 A N -0.193 122.675 122.820 0.080 0.000 1.873 233 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 233 A C 2.251 179.846 177.584 0.019 0.000 1.186 233 A CA 1.358 53.424 52.037 0.049 0.000 0.616 233 A CB -0.411 18.606 19.000 0.029 0.000 0.823 233 A HN 0.437 nan 8.150 nan 0.000 0.442 234 Q N -0.445 119.354 119.800 -0.002 0.000 2.030 234 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 234 Q C 2.180 178.128 176.000 -0.087 0.000 0.986 234 Q CA 1.830 57.603 55.803 -0.049 0.000 0.843 234 Q CB -0.450 28.251 28.738 -0.062 0.000 0.904 234 Q HN 0.475 nan 8.270 nan 0.000 0.420 235 V N 1.465 121.337 119.914 -0.071 0.000 2.287 235 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 235 V C 1.673 177.727 176.094 -0.067 0.000 1.053 235 V CA 2.194 64.409 62.300 -0.142 0.000 1.027 235 V CB -0.750 30.997 31.823 -0.126 0.000 0.646 235 V HN 0.421 nan 8.190 nan 0.000 0.447 236 N N -0.802 117.918 118.700 0.032 0.000 2.205 236 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 236 N C 1.982 177.490 175.510 -0.003 0.000 1.015 236 N CA 1.113 54.193 53.050 0.050 0.000 0.862 236 N CB -0.092 38.446 38.487 0.085 0.000 0.986 236 N HN 0.575 nan 8.380 nan 0.000 0.429 237 Q N 0.483 120.265 119.800 -0.030 0.000 2.046 237 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 237 Q C 2.063 178.018 176.000 -0.074 0.000 0.975 237 Q CA 0.895 56.671 55.803 -0.046 0.000 0.836 237 Q CB -0.021 28.684 28.738 -0.054 0.000 0.896 237 Q HN 0.410 nan 8.270 nan 0.000 0.428 238 L N 0.381 121.522 121.223 -0.137 0.000 2.189 238 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 238 L C 1.733 178.550 176.870 -0.088 0.000 1.097 238 L CA 0.899 55.622 54.840 -0.195 0.000 0.764 238 L CB -0.258 41.578 42.059 -0.371 0.000 0.900 238 L HN 0.255 nan 8.230 nan 0.000 0.436 239 L N -0.712 120.489 121.223 -0.035 0.000 2.628 239 L HA 0.284 4.624 4.340 -0.000 0.000 0.229 239 L C 1.075 177.956 176.870 0.017 0.000 1.137 239 L CA -0.625 54.259 54.840 0.074 0.000 0.909 239 L CB -0.308 41.824 42.059 0.120 0.000 1.137 239 L HN 0.041 nan 8.230 nan 0.000 0.470 240 A N 0.062 122.879 122.820 -0.006 0.000 2.477 240 A HA 0.157 4.477 4.320 -0.000 0.000 0.246 240 A C 0.145 177.732 177.584 0.005 0.000 1.078 240 A CA -0.313 51.716 52.037 -0.013 0.000 0.770 240 A CB -0.057 18.936 19.000 -0.012 0.000 1.011 240 A HN 0.444 nan 8.150 nan 0.000 0.494 241 D N 0.429 120.833 120.400 0.006 0.000 3.218 241 D HA -0.155 4.484 4.640 -0.000 0.000 0.213 241 D C 0.337 176.652 176.300 0.025 0.000 1.192 241 D CA 1.710 55.722 54.000 0.019 0.000 0.940 241 D CB -0.147 40.660 40.800 0.012 0.000 0.841 241 D HN 0.743 nan 8.370 nan 0.000 0.391 242 K N 0.872 121.294 120.400 0.038 0.000 2.608 242 K HA 0.035 4.354 4.320 -0.000 0.000 0.209 242 K C -0.493 176.116 176.600 0.015 0.000 1.369 242 K CA 0.036 56.335 56.287 0.019 0.000 1.029 242 K CB 0.595 33.113 32.500 0.029 0.000 1.139 242 K HN 0.061 nan 8.250 nan 0.000 0.623 243 D N 1.724 122.170 120.400 0.077 0.000 2.737 243 D HA -0.191 4.449 4.640 -0.000 0.000 0.238 243 D C 0.650 176.970 176.300 0.034 0.000 1.157 243 D CA 1.018 55.065 54.000 0.078 0.000 0.694 243 D CB -0.956 39.859 40.800 0.025 0.000 1.021 243 D HN 0.652 nan 8.370 nan 0.000 0.420 244 H N -0.569 118.414 119.070 -0.145 0.000 2.456 244 H HA -0.100 4.456 4.556 0.000 0.000 0.296 244 H C 2.011 177.127 175.328 -0.355 0.000 1.079 244 H CA 0.895 56.782 56.048 -0.270 0.000 1.322 244 H CB -0.356 29.209 29.762 -0.329 0.000 1.388 244 H HN 0.471 nan 8.280 nan 0.000 0.538 245 L N 0.476 121.268 121.223 -0.718 0.000 2.591 245 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 245 L C 0.135 176.629 176.870 -0.628 0.000 1.133 245 L CA 0.324 54.760 54.840 -0.673 0.000 0.880 245 L CB -0.059 41.567 42.059 -0.721 0.000 1.033 245 L HN 0.262 nan 8.230 nan 0.000 0.450 246 H N -1.202 117.748 119.070 -0.200 0.000 2.716 246 H HA 0.232 4.787 4.556 -0.002 0.000 0.230 246 H C 0.896 176.159 175.328 -0.107 0.000 1.401 246 H CA -0.214 55.768 56.048 -0.110 0.000 1.168 246 H CB 0.303 30.018 29.762 -0.079 0.000 1.935 246 H HN 0.011 nan 8.280 nan 0.000 0.538 247 L N -0.316 120.860 121.223 -0.078 0.000 2.376 247 L HA -0.032 4.307 4.340 -0.000 0.000 0.219 247 L C 0.967 177.766 176.870 -0.119 0.000 1.133 247 L CA 0.712 55.483 54.840 -0.116 0.000 0.816 247 L CB 0.177 42.135 42.059 -0.169 0.000 0.933 247 L HN 0.330 nan 8.230 nan 0.000 0.449 248 V N -2.772 117.059 119.914 -0.138 0.000 3.029 248 V HA 0.170 4.290 4.120 -0.000 0.000 0.230 248 V C 0.209 176.080 176.094 -0.371 0.000 1.254 248 V CA 0.110 62.226 62.300 -0.307 0.000 1.276 248 V CB 0.253 31.810 31.823 -0.443 0.000 1.080 248 V HN -0.026 nan 8.190 nan 0.000 0.495 249 F N 0.201 120.182 119.950 0.051 0.000 2.520 249 F HA 0.612 5.140 4.527 0.001 0.000 0.322 249 F C 0.384 176.242 175.800 0.097 0.000 1.103 249 F CA -0.794 57.232 58.000 0.044 0.000 0.926 249 F CB 1.426 40.419 39.000 -0.012 0.000 1.154 249 F HN 0.105 nan 8.300 nan 0.000 0.453 250 E N 0.000 120.360 120.200 0.266 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 250 E CA 0.000 56.478 56.400 0.130 0.000 0.976 250 E CB 0.000 29.802 29.700 0.169 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440