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 3ieg_1_A DATA FIRST_RESID 35 DATA SEQUENCE ADVEKHLELG KKLLAAGQLA DALSQFHAAV DGDPDNYIAY YRRATVFLAX DATA SEQUENCE GKSKAALPDL TKVIALKXDF TAARLQRGHL LLKQGKLDEA EDDFKKVLKS DATA SEQUENCE NPSEQEEKEA ESQLVKADEX QRLRSQALDA FDGADYTAAI TFLDKILEVC DATA SEQUENCE VWDAELRELR AECFIKEGEP RKAISDLKAA SKLKSDNTEA FYKISTLYYQ DATA SEQUENCE LGDHELSLSE VREcLKLDQD HKRcFAHYKQ VKKLNKLIES AEELIRDGRY DATA SEQUENCE TDATSKYESV XKTEPSVAEY TVRSKERIcH CFSKDEKPVE AIRIcSEVLQ DATA SEQUENCE XEPDNVNALK DRAEAYLIEE XYDEAIQDYE AAQEHNENDQ QIREGLEKAQ DATA SEQUENCE RLLKQSQKR 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.575 177.584 -0.015 0.000 1.274 35 A CA 0.000 52.038 52.037 0.001 0.000 0.836 35 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 36 D N 0.607 121.004 120.400 -0.005 0.000 2.123 36 D HA -0.063 4.573 4.640 -0.007 0.000 0.200 36 D C 2.002 178.318 176.300 0.026 0.000 0.976 36 D CA 1.853 55.836 54.000 -0.029 0.000 0.831 36 D CB 0.016 40.831 40.800 0.025 0.000 0.974 36 D HN 0.221 nan 8.370 nan 0.000 0.469 37 V N 1.491 121.464 119.914 0.099 0.000 2.282 37 V HA -0.266 3.850 4.120 -0.007 0.000 0.249 37 V C 2.470 178.619 176.094 0.092 0.000 1.057 37 V CA 1.823 64.199 62.300 0.127 0.000 1.032 37 V CB -0.495 31.366 31.823 0.064 0.000 0.645 37 V HN 0.075 nan 8.190 nan 0.000 0.447 38 E N 0.122 120.346 120.200 0.039 0.000 2.110 38 E HA -0.192 4.154 4.350 -0.007 0.000 0.193 38 E C 2.247 178.857 176.600 0.017 0.000 0.988 38 E CA 1.196 57.612 56.400 0.027 0.000 0.804 38 E CB -0.259 29.448 29.700 0.011 0.000 0.745 38 E HN 0.328 nan 8.360 nan 0.000 0.458 39 K N -0.338 120.042 120.400 -0.034 0.000 2.097 39 K HA -0.125 4.191 4.320 -0.007 0.000 0.205 39 K C 1.983 178.527 176.600 -0.093 0.000 1.050 39 K CA 1.063 57.295 56.287 -0.092 0.000 0.938 39 K CB -0.229 32.169 32.500 -0.170 0.000 0.718 39 K HN 0.360 nan 8.250 nan 0.000 0.442 40 H N 0.764 119.834 119.070 0.001 0.000 2.353 40 H HA -0.062 4.490 4.556 -0.007 0.000 0.300 40 H C 2.268 177.614 175.328 0.029 0.000 1.090 40 H CA 1.073 57.116 56.048 -0.008 0.000 1.327 40 H CB -0.117 29.646 29.762 0.001 0.000 1.383 40 H HN 0.110 nan 8.280 nan 0.000 0.508 41 L N 0.439 121.790 121.223 0.212 0.000 2.017 41 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 41 L C 2.728 179.731 176.870 0.222 0.000 1.073 41 L CA 1.477 56.479 54.840 0.269 0.000 0.745 41 L CB -0.250 41.898 42.059 0.149 0.000 0.894 41 L HN 0.186 nan 8.230 nan 0.000 0.432 42 E N 0.326 120.590 120.200 0.106 0.000 2.051 42 E HA -0.225 4.121 4.350 -0.007 0.000 0.192 42 E C 2.139 178.760 176.600 0.034 0.000 0.991 42 E CA 1.352 57.791 56.400 0.065 0.000 0.799 42 E CB -0.331 29.385 29.700 0.027 0.000 0.748 42 E HN 0.148 nan 8.360 nan 0.000 0.449 43 L N 0.334 121.555 121.223 -0.003 0.000 1.989 43 L HA -0.108 4.228 4.340 -0.007 0.000 0.211 43 L C 2.315 179.116 176.870 -0.114 0.000 1.071 43 L CA 2.271 57.082 54.840 -0.049 0.000 0.749 43 L CB -1.641 40.386 42.059 -0.054 0.000 0.890 43 L HN 0.433 nan 8.230 nan 0.000 0.431 44 G N -0.349 108.314 108.800 -0.228 0.000 2.469 44 G HA2 -0.378 3.577 3.960 -0.007 0.000 0.219 44 G HA3 -0.378 3.577 3.960 -0.007 0.000 0.219 44 G C 1.749 176.509 174.900 -0.234 0.000 1.150 44 G CA 1.188 45.907 45.100 -0.634 0.000 0.763 44 G HN 0.421 nan 8.290 nan 0.000 0.561 45 K N 0.568 121.032 120.400 0.107 0.000 2.026 45 K HA -0.079 4.237 4.320 -0.007 0.000 0.208 45 K C 2.452 179.087 176.600 0.059 0.000 1.048 45 K CA 1.567 57.957 56.287 0.172 0.000 0.929 45 K CB -0.211 32.387 32.500 0.164 0.000 0.713 45 K HN 0.259 nan 8.250 nan 0.000 0.439 46 K N 0.495 120.904 120.400 0.015 0.000 2.009 46 K HA -0.137 4.179 4.320 -0.007 0.000 0.210 46 K C 2.190 178.775 176.600 -0.025 0.000 1.049 46 K CA 1.906 58.190 56.287 -0.004 0.000 0.929 46 K CB -0.279 32.212 32.500 -0.015 0.000 0.714 46 K HN 0.146 nan 8.250 nan 0.000 0.440 47 L N 1.165 122.349 121.223 -0.066 0.000 2.042 47 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 47 L C 2.506 179.339 176.870 -0.063 0.000 1.076 47 L CA 0.923 55.712 54.840 -0.084 0.000 0.749 47 L CB -0.443 41.529 42.059 -0.145 0.000 0.893 47 L HN 0.284 nan 8.230 nan 0.000 0.432 48 L N -0.145 121.047 121.223 -0.052 0.000 1.989 48 L HA -0.253 4.083 4.340 -0.007 0.000 0.211 48 L C 2.778 179.657 176.870 0.015 0.000 1.071 48 L CA 1.879 56.720 54.840 0.002 0.000 0.749 48 L CB -0.498 41.613 42.059 0.087 0.000 0.890 48 L HN 0.301 nan 8.230 nan 0.000 0.431 49 A N -0.207 122.627 122.820 0.023 0.000 1.948 49 A HA -0.201 4.115 4.320 -0.007 0.000 0.220 49 A C 2.229 179.820 177.584 0.011 0.000 1.177 49 A CA 1.817 53.868 52.037 0.022 0.000 0.636 49 A CB -0.745 18.270 19.000 0.025 0.000 0.815 49 A HN 0.574 nan 8.150 nan 0.000 0.449 50 A N -2.111 120.709 122.820 -0.000 0.000 2.235 50 A HA 0.398 4.714 4.320 -0.007 0.000 0.208 50 A C 1.879 179.460 177.584 -0.005 0.000 1.172 50 A CA 1.224 53.259 52.037 -0.004 0.000 0.786 50 A CB -0.957 18.036 19.000 -0.012 0.000 0.804 50 A HN 1.940 nan 8.150 nan 0.000 0.479 51 G N -1.291 107.506 108.800 -0.005 0.000 2.179 51 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.260 51 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.260 51 G C 0.180 175.072 174.900 -0.013 0.000 0.977 51 G CA 0.329 45.427 45.100 -0.003 0.000 0.641 51 G HN 0.601 nan 8.290 nan 0.000 0.533 52 Q N 0.500 120.285 119.800 -0.026 0.000 2.664 52 Q HA 0.515 4.851 4.340 -0.007 0.000 0.223 52 Q C 1.844 177.810 176.000 -0.056 0.000 1.298 52 Q CA -0.396 55.384 55.803 -0.038 0.000 0.965 52 Q CB 0.149 28.860 28.738 -0.044 0.000 1.510 52 Q HN 0.579 nan 8.270 nan 0.000 0.567 53 L N 0.361 121.560 121.223 -0.041 0.000 2.044 53 L HA -0.161 4.175 4.340 -0.007 0.000 0.205 53 L C 2.288 179.112 176.870 -0.076 0.000 1.075 53 L CA 1.156 55.967 54.840 -0.050 0.000 0.747 53 L CB -0.544 41.504 42.059 -0.018 0.000 0.903 53 L HN 0.577 nan 8.230 nan 0.000 0.435 54 A N 0.178 122.969 122.820 -0.050 0.000 1.902 54 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 54 A C 1.924 179.463 177.584 -0.074 0.000 1.181 54 A CA 1.955 53.966 52.037 -0.044 0.000 0.623 54 A CB -0.525 18.466 19.000 -0.014 0.000 0.818 54 A HN 0.366 nan 8.150 nan 0.000 0.443 55 D N 0.216 120.567 120.400 -0.082 0.000 2.117 55 D HA -0.050 4.586 4.640 -0.007 0.000 0.197 55 D C 2.225 178.409 176.300 -0.193 0.000 0.987 55 D CA 1.475 55.411 54.000 -0.107 0.000 0.829 55 D CB -0.517 40.232 40.800 -0.086 0.000 0.961 55 D HN 0.426 nan 8.370 nan 0.000 0.460 56 A N 1.007 123.682 122.820 -0.242 0.000 1.883 56 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 56 A C 2.177 179.430 177.584 -0.551 0.000 1.186 56 A CA 1.155 52.914 52.037 -0.463 0.000 0.624 56 A CB -0.864 17.931 19.000 -0.342 0.000 0.822 56 A HN 0.238 nan 8.150 nan 0.000 0.444 57 L N -0.187 120.858 121.223 -0.297 0.000 2.043 57 L HA -0.162 4.174 4.340 -0.007 0.000 0.212 57 L C 2.585 179.357 176.870 -0.162 0.000 1.075 57 L CA 2.579 57.262 54.840 -0.261 0.000 0.752 57 L CB -0.833 41.087 42.059 -0.232 0.000 0.891 57 L HN 0.326 nan 8.230 nan 0.000 0.432 58 S N -1.448 114.192 115.700 -0.100 0.000 2.368 58 S HA -0.200 4.265 4.470 -0.007 0.000 0.225 58 S C 1.912 176.449 174.600 -0.105 0.000 1.030 58 S CA 1.218 59.401 58.200 -0.029 0.000 0.999 58 S CB -0.175 62.994 63.200 -0.052 0.000 0.844 58 S HN 0.561 nan 8.310 nan 0.000 0.459 59 Q N 0.045 119.710 119.800 -0.224 0.000 2.084 59 Q HA -0.023 4.313 4.340 -0.007 0.000 0.202 59 Q C 1.915 177.810 176.000 -0.175 0.000 0.978 59 Q CA 1.410 57.073 55.803 -0.233 0.000 0.844 59 Q CB -0.610 27.936 28.738 -0.321 0.000 0.898 59 Q HN 0.694 nan 8.270 nan 0.000 0.426 60 F N -0.595 119.262 119.950 -0.154 0.000 2.259 60 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 60 F C 2.254 177.911 175.800 -0.238 0.000 1.088 60 F CA 0.524 58.398 58.000 -0.211 0.000 1.358 60 F CB -0.180 38.658 39.000 -0.270 0.000 1.040 60 F HN 0.276 nan 8.300 nan 0.000 0.505 61 H N -0.179 118.867 119.070 -0.041 0.000 2.290 61 H HA -0.171 4.381 4.556 -0.007 0.000 0.298 61 H C 2.363 177.601 175.328 -0.149 0.000 1.087 61 H CA 1.171 57.167 56.048 -0.087 0.000 1.291 61 H CB -0.142 29.574 29.762 -0.077 0.000 1.369 61 H HN 0.236 nan 8.280 nan 0.000 0.492 62 A N 0.816 123.570 122.820 -0.110 0.000 1.908 62 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 62 A C 2.509 179.931 177.584 -0.269 0.000 1.181 62 A CA 1.657 53.493 52.037 -0.335 0.000 0.627 62 A CB -1.095 17.381 19.000 -0.874 0.000 0.818 62 A HN 0.517 nan 8.150 nan 0.000 0.445 63 A N -0.682 122.030 122.820 -0.181 0.000 1.877 63 A HA -0.002 4.314 4.320 -0.007 0.000 0.216 63 A C 2.244 179.769 177.584 -0.098 0.000 1.186 63 A CA 1.785 53.796 52.037 -0.044 0.000 0.620 63 A CB -1.004 18.029 19.000 0.056 0.000 0.822 63 A HN 0.404 nan 8.150 nan 0.000 0.443 64 V N 0.538 120.351 119.914 -0.169 0.000 2.343 64 V HA -0.251 3.865 4.120 -0.007 0.000 0.247 64 V C 2.234 178.243 176.094 -0.142 0.000 1.051 64 V CA 2.412 64.535 62.300 -0.295 0.000 1.036 64 V CB -0.794 30.764 31.823 -0.441 0.000 0.654 64 V HN 0.490 nan 8.190 nan 0.000 0.451 65 D N 0.430 120.788 120.400 -0.070 0.000 2.144 65 D HA -0.095 4.541 4.640 -0.007 0.000 0.199 65 D C 2.186 178.476 176.300 -0.016 0.000 0.984 65 D CA 1.513 55.498 54.000 -0.026 0.000 0.834 65 D CB -0.488 40.297 40.800 -0.026 0.000 0.955 65 D HN 0.462 nan 8.370 nan 0.000 0.465 66 G N -0.893 107.894 108.800 -0.022 0.000 2.443 66 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.219 66 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.219 66 G C 0.320 175.228 174.900 0.013 0.000 1.131 66 G CA 0.442 45.549 45.100 0.010 0.000 0.775 66 G HN 0.137 nan 8.290 nan 0.000 0.547 67 D N -1.209 119.188 120.400 -0.005 0.000 2.337 67 D HA 0.262 4.898 4.640 -0.007 0.000 0.238 67 D C -2.252 174.057 176.300 0.015 0.000 1.331 67 D CA -1.492 52.515 54.000 0.012 0.000 0.967 67 D CB 1.619 42.427 40.800 0.014 0.000 1.382 67 D HN -0.081 nan 8.370 nan 0.000 0.549 68 P HA 0.076 nan 4.420 nan 0.000 0.234 68 P C 0.432 177.900 177.300 0.280 0.000 1.167 68 P CA 0.534 63.724 63.100 0.150 0.000 0.763 68 P CB 0.535 32.320 31.700 0.141 0.000 0.835 69 D N -1.855 118.658 120.400 0.189 0.000 2.389 69 D HA 0.010 4.646 4.640 -0.007 0.000 0.206 69 D C 0.463 176.899 176.300 0.225 0.000 1.055 69 D CA 0.176 54.293 54.000 0.194 0.000 0.856 69 D CB -0.501 40.371 40.800 0.119 0.000 0.957 69 D HN 0.232 nan 8.370 nan 0.000 0.509 70 N N 0.973 119.780 118.700 0.178 0.000 2.416 70 N HA -0.061 4.675 4.740 -0.007 0.000 0.265 70 N C 1.212 176.815 175.510 0.154 0.000 1.195 70 N CA -0.291 52.828 53.050 0.115 0.000 0.943 70 N CB 0.456 38.937 38.487 -0.009 0.000 1.115 70 N HN 0.022 nan 8.380 nan 0.000 0.481 71 Y N 4.445 124.795 120.300 0.085 0.000 2.242 71 Y HA -0.084 4.462 4.550 -0.007 0.000 0.291 71 Y C 1.483 177.372 175.900 -0.018 0.000 1.137 71 Y CA 0.769 58.900 58.100 0.052 0.000 1.181 71 Y CB -0.478 37.949 38.460 -0.055 0.000 0.989 71 Y HN 0.527 nan 8.280 nan 0.000 0.527 72 I N 1.195 121.291 120.570 -0.791 0.000 2.315 72 I HA -0.054 4.112 4.170 -0.007 0.000 0.248 72 I C 2.622 178.575 176.117 -0.274 0.000 1.117 72 I CA 1.343 62.350 61.300 -0.488 0.000 1.404 72 I CB -1.358 36.362 38.000 -0.467 0.000 1.071 72 I HN 0.237 nan 8.210 nan 0.000 0.419 73 A N 0.729 123.387 122.820 -0.269 0.000 1.892 73 A HA -0.233 4.083 4.320 -0.007 0.000 0.218 73 A C 2.280 179.667 177.584 -0.329 0.000 1.188 73 A CA 1.988 53.842 52.037 -0.306 0.000 0.631 73 A CB -1.376 17.445 19.000 -0.299 0.000 0.822 73 A HN 0.521 nan 8.150 nan 0.000 0.447 74 Y N -2.305 117.914 120.300 -0.136 0.000 2.274 74 Y HA -0.196 4.349 4.550 -0.007 0.000 0.290 74 Y C 2.322 178.153 175.900 -0.116 0.000 1.145 74 Y CA 1.590 59.634 58.100 -0.093 0.000 1.203 74 Y CB -0.691 37.750 38.460 -0.031 0.000 0.984 74 Y HN 0.522 nan 8.280 nan 0.000 0.533 75 Y N 0.932 121.149 120.300 -0.139 0.000 2.163 75 Y HA -0.196 4.350 4.550 -0.007 0.000 0.288 75 Y C 2.330 178.069 175.900 -0.268 0.000 1.136 75 Y CA 1.314 59.289 58.100 -0.208 0.000 1.147 75 Y CB -0.193 38.060 38.460 -0.346 0.000 0.987 75 Y HN -0.156 nan 8.280 nan 0.000 0.509 76 R N 0.422 120.593 120.500 -0.549 0.000 2.083 76 R HA -0.197 4.139 4.340 -0.007 0.000 0.237 76 R C 2.405 178.156 176.300 -0.915 0.000 1.137 76 R CA 1.803 57.284 56.100 -1.032 0.000 0.951 76 R CB -0.993 28.212 30.300 -1.825 0.000 0.851 76 R HN 0.391 nan 8.270 nan 0.000 0.434 77 R N 0.434 120.555 120.500 -0.632 0.000 2.105 77 R HA -0.084 4.252 4.340 -0.007 0.000 0.239 77 R C 2.083 178.224 176.300 -0.266 0.000 1.135 77 R CA 1.556 57.452 56.100 -0.340 0.000 0.967 77 R CB -0.189 29.950 30.300 -0.270 0.000 0.861 77 R HN 0.252 nan 8.270 nan 0.000 0.442 78 A N -0.078 122.648 122.820 -0.157 0.000 1.930 78 A HA -0.134 4.181 4.320 -0.007 0.000 0.217 78 A C 2.147 179.679 177.584 -0.086 0.000 1.175 78 A CA 1.814 53.852 52.037 0.002 0.000 0.627 78 A CB -0.818 18.196 19.000 0.024 0.000 0.815 78 A HN 0.618 nan 8.150 nan 0.000 0.443 79 T N -2.647 111.724 114.554 -0.305 0.000 2.867 79 T HA -0.082 4.263 4.350 -0.007 0.000 0.268 79 T C 1.690 176.336 174.700 -0.091 0.000 1.057 79 T CA 1.408 63.369 62.100 -0.231 0.000 1.136 79 T CB -0.670 67.983 68.868 -0.360 0.000 0.874 79 T HN 0.044 nan 8.240 nan 0.000 0.466 80 V N 0.801 120.650 119.914 -0.108 0.000 2.244 80 V HA -0.049 4.067 4.120 -0.007 0.000 0.244 80 V C 2.372 178.430 176.094 -0.059 0.000 1.042 80 V CA 1.812 64.061 62.300 -0.085 0.000 1.006 80 V CB -0.958 30.800 31.823 -0.107 0.000 0.641 80 V HN 0.476 nan 8.190 nan 0.000 0.446 81 F N -0.893 119.056 119.950 -0.002 0.000 2.115 81 F HA -0.272 4.251 4.527 -0.007 0.000 0.300 81 F C 2.260 178.069 175.800 0.016 0.000 1.092 81 F CA 1.102 59.104 58.000 0.003 0.000 1.245 81 F CB -0.420 38.576 39.000 -0.006 0.000 0.995 81 F HN 0.146 nan 8.300 nan 0.000 0.481 82 L N -0.077 121.259 121.223 0.189 0.000 2.046 82 L HA -0.047 4.289 4.340 -0.007 0.000 0.208 82 L C 1.889 178.826 176.870 0.111 0.000 1.077 82 L CA 1.212 56.136 54.840 0.139 0.000 0.747 82 L CB -1.721 40.401 42.059 0.104 0.000 0.896 82 L HN 0.025 nan 8.230 nan 0.000 0.432 86 K N 1.921 122.378 120.400 0.096 0.000 2.291 86 K HA 0.270 4.586 4.320 -0.007 0.000 0.242 86 K C 1.546 178.109 176.600 -0.062 0.000 1.098 86 K CA 0.148 56.434 56.287 -0.002 0.000 1.036 86 K CB 1.166 33.675 32.500 0.015 0.000 1.655 86 K HN 0.256 nan 8.250 nan 0.000 0.432 87 S N 1.220 116.868 115.700 -0.086 0.000 2.402 87 S HA -0.213 4.253 4.470 -0.007 0.000 0.229 87 S C 1.934 176.450 174.600 -0.141 0.000 1.021 87 S CA 0.856 59.022 58.200 -0.056 0.000 0.974 87 S CB -0.020 63.181 63.200 0.002 0.000 0.800 87 S HN 0.509 nan 8.310 nan 0.000 0.484 88 K N 1.656 121.914 120.400 -0.237 0.000 2.113 88 K HA -0.058 4.258 4.320 -0.007 0.000 0.208 88 K C 2.170 178.621 176.600 -0.247 0.000 1.047 88 K CA 1.372 57.525 56.287 -0.223 0.000 0.928 88 K CB -0.573 31.787 32.500 -0.232 0.000 0.716 88 K HN 0.500 nan 8.250 nan 0.000 0.446 89 A N 0.264 122.849 122.820 -0.391 0.000 1.975 89 A HA 0.120 4.436 4.320 -0.007 0.000 0.215 89 A C 2.212 179.489 177.584 -0.512 0.000 1.170 89 A CA 1.179 52.791 52.037 -0.709 0.000 0.656 89 A CB -0.493 17.577 19.000 -1.549 0.000 0.821 89 A HN 0.418 nan 8.150 nan 0.000 0.449 90 A N -0.087 122.603 122.820 -0.216 0.000 1.898 90 A HA -0.004 4.312 4.320 -0.007 0.000 0.216 90 A C 2.093 179.704 177.584 0.046 0.000 1.181 90 A CA 1.640 53.718 52.037 0.068 0.000 0.620 90 A CB -0.666 18.414 19.000 0.134 0.000 0.819 90 A HN 0.657 nan 8.150 nan 0.000 0.442 91 L N 0.937 122.161 121.223 0.001 0.000 1.971 91 L HA -0.111 4.225 4.340 -0.007 0.000 0.215 91 L C -0.615 176.256 176.870 0.002 0.000 1.072 91 L CA 2.900 57.748 54.840 0.013 0.000 0.758 91 L CB -1.293 40.767 42.059 0.002 0.000 0.889 91 L HN 0.219 nan 8.230 nan 0.000 0.433 92 P HA -0.161 nan 4.420 nan 0.000 0.217 92 P C 0.771 178.068 177.300 -0.004 0.000 1.148 92 P CA 1.776 64.865 63.100 -0.018 0.000 0.828 92 P CB -0.175 31.513 31.700 -0.020 0.000 0.783 93 D N -0.488 119.946 120.400 0.058 0.000 2.149 93 D HA -0.042 4.594 4.640 -0.007 0.000 0.201 93 D C 2.255 178.592 176.300 0.062 0.000 0.972 93 D CA 0.715 54.779 54.000 0.107 0.000 0.835 93 D CB -0.750 40.189 40.800 0.233 0.000 0.966 93 D HN 0.181 nan 8.370 nan 0.000 0.476 94 L N 0.705 121.970 121.223 0.070 0.000 2.017 94 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 94 L C 2.698 179.580 176.870 0.019 0.000 1.073 94 L CA 1.755 56.640 54.840 0.075 0.000 0.745 94 L CB -0.793 41.319 42.059 0.089 0.000 0.894 94 L HN 0.162 nan 8.230 nan 0.000 0.432 95 T N -1.988 112.559 114.554 -0.011 0.000 2.915 95 T HA -0.207 4.139 4.350 -0.007 0.000 0.269 95 T C 1.866 176.517 174.700 -0.082 0.000 1.071 95 T CA 1.307 63.383 62.100 -0.039 0.000 1.132 95 T CB -0.026 68.819 68.868 -0.039 0.000 0.878 95 T HN 0.044 nan 8.240 nan 0.000 0.479 96 K N 1.030 121.353 120.400 -0.130 0.000 2.026 96 K HA 0.027 4.343 4.320 -0.007 0.000 0.208 96 K C 2.142 178.624 176.600 -0.198 0.000 1.048 96 K CA 1.606 57.742 56.287 -0.251 0.000 0.929 96 K CB -0.997 31.186 32.500 -0.528 0.000 0.713 96 K HN 0.302 nan 8.250 nan 0.000 0.439 97 V N 1.041 120.883 119.914 -0.119 0.000 2.287 97 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 97 V C 2.279 178.327 176.094 -0.077 0.000 1.053 97 V CA 2.095 64.351 62.300 -0.074 0.000 1.027 97 V CB -0.425 31.342 31.823 -0.093 0.000 0.646 97 V HN 0.299 nan 8.190 nan 0.000 0.447 98 I N 0.387 120.925 120.570 -0.053 0.000 2.226 98 I HA -0.222 3.944 4.170 -0.007 0.000 0.245 98 I C 2.657 178.743 176.117 -0.052 0.000 1.100 98 I CA 1.429 62.709 61.300 -0.033 0.000 1.374 98 I CB -0.623 37.366 38.000 -0.018 0.000 1.057 98 I HN 0.267 nan 8.210 nan 0.000 0.413 99 A N 0.762 123.541 122.820 -0.067 0.000 1.908 99 A HA -0.184 4.132 4.320 -0.007 0.000 0.218 99 A C 2.287 179.830 177.584 -0.068 0.000 1.181 99 A CA 1.649 53.645 52.037 -0.068 0.000 0.627 99 A CB -0.837 18.113 19.000 -0.083 0.000 0.818 99 A HN 0.420 nan 8.150 nan 0.000 0.445 100 L N -2.450 118.728 121.223 -0.075 0.000 2.179 100 L HA 0.085 4.421 4.340 -0.007 0.000 0.208 100 L C 1.151 177.951 176.870 -0.117 0.000 1.096 100 L CA 0.918 55.719 54.840 -0.066 0.000 0.779 100 L CB -0.060 41.992 42.059 -0.012 0.000 0.922 100 L HN 0.259 nan 8.230 nan 0.000 0.443 104 F N 2.961 122.843 119.950 -0.113 0.000 2.662 104 F HA 0.241 4.764 4.527 -0.007 0.000 0.343 104 F C 1.967 177.708 175.800 -0.099 0.000 1.302 104 F CA 0.668 58.598 58.000 -0.116 0.000 1.142 104 F CB 0.708 39.632 39.000 -0.127 0.000 1.524 104 F HN 0.033 nan 8.300 nan 0.000 0.668 105 T N 2.488 116.918 114.554 -0.207 0.000 2.720 105 T HA -0.244 4.102 4.350 -0.007 0.000 0.268 105 T C 2.167 176.841 174.700 -0.043 0.000 1.037 105 T CA 1.647 63.685 62.100 -0.103 0.000 1.144 105 T CB -0.208 68.594 68.868 -0.109 0.000 0.864 105 T HN 0.594 nan 8.240 nan 0.000 0.444 106 A N 1.232 123.958 122.820 -0.157 0.000 1.908 106 A HA 0.249 4.565 4.320 -0.007 0.000 0.218 106 A C 2.820 180.570 177.584 0.277 0.000 1.181 106 A CA 2.139 54.203 52.037 0.045 0.000 0.627 106 A CB -1.401 17.584 19.000 -0.025 0.000 0.818 106 A HN 0.831 nan 8.150 nan 0.000 0.445 107 A N -0.621 122.453 122.820 0.424 0.000 1.929 107 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 107 A C 2.236 179.939 177.584 0.198 0.000 1.176 107 A CA 1.546 53.809 52.037 0.376 0.000 0.628 107 A CB -0.424 18.723 19.000 0.245 0.000 0.816 107 A HN 0.552 nan 8.150 nan 0.000 0.444 108 R N -0.767 119.812 120.500 0.132 0.000 2.090 108 R HA -0.079 4.257 4.340 -0.007 0.000 0.228 108 R C 2.022 178.289 176.300 -0.054 0.000 1.110 108 R CA 1.426 57.537 56.100 0.018 0.000 0.973 108 R CB -0.380 29.920 30.300 -0.000 0.000 0.869 108 R HN 0.418 nan 8.270 nan 0.000 0.440 109 L N 1.279 122.498 121.223 -0.007 0.000 2.012 109 L HA -0.219 4.117 4.340 -0.007 0.000 0.210 109 L C 2.077 178.843 176.870 -0.174 0.000 1.073 109 L CA 1.826 56.625 54.840 -0.068 0.000 0.748 109 L CB -0.462 41.621 42.059 0.041 0.000 0.891 109 L HN 0.208 nan 8.230 nan 0.000 0.431 110 Q N -0.316 119.514 119.800 0.051 0.000 2.084 110 Q HA -0.242 4.094 4.340 -0.007 0.000 0.202 110 Q C 2.453 178.503 176.000 0.084 0.000 0.978 110 Q CA 1.875 57.776 55.803 0.165 0.000 0.844 110 Q CB -0.521 28.366 28.738 0.250 0.000 0.898 110 Q HN 0.572 nan 8.270 nan 0.000 0.426 111 R N 0.026 120.536 120.500 0.015 0.000 2.081 111 R HA -0.115 4.221 4.340 -0.007 0.000 0.235 111 R C 2.258 178.479 176.300 -0.132 0.000 1.131 111 R CA 1.429 57.516 56.100 -0.022 0.000 0.960 111 R CB -0.550 29.730 30.300 -0.035 0.000 0.856 111 R HN 0.341 nan 8.270 nan 0.000 0.436 112 G N 0.355 108.940 108.800 -0.358 0.000 2.469 112 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.219 112 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.219 112 G C 1.036 175.735 174.900 -0.335 0.000 1.150 112 G CA 1.118 45.739 45.100 -0.798 0.000 0.763 112 G HN 0.394 nan 8.290 nan 0.000 0.561 113 H N 0.503 119.620 119.070 0.079 0.000 2.319 113 H HA 0.001 4.553 4.556 -0.007 0.000 0.299 113 H C 2.763 178.158 175.328 0.111 0.000 1.092 113 H CA 1.220 57.389 56.048 0.202 0.000 1.302 113 H CB -0.548 29.320 29.762 0.176 0.000 1.373 113 H HN 0.302 nan 8.280 nan 0.000 0.497 114 L N 0.029 121.386 121.223 0.224 0.000 2.056 114 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 114 L C 2.696 179.675 176.870 0.181 0.000 1.078 114 L CA 0.638 55.623 54.840 0.242 0.000 0.749 114 L CB -0.529 41.683 42.059 0.256 0.000 0.901 114 L HN 0.126 nan 8.230 nan 0.000 0.433 115 L N -0.505 120.771 121.223 0.088 0.000 2.012 115 L HA -0.256 4.080 4.340 -0.007 0.000 0.210 115 L C 2.611 179.525 176.870 0.072 0.000 1.073 115 L CA 0.917 55.788 54.840 0.052 0.000 0.748 115 L CB -0.606 41.431 42.059 -0.038 0.000 0.891 115 L HN 0.236 nan 8.230 nan 0.000 0.431 116 L N 0.055 121.339 121.223 0.101 0.000 2.042 116 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 116 L C 2.481 179.378 176.870 0.044 0.000 1.076 116 L CA 1.858 56.775 54.840 0.129 0.000 0.749 116 L CB -0.591 41.623 42.059 0.259 0.000 0.893 116 L HN 0.119 nan 8.230 nan 0.000 0.432 117 K N -0.908 119.484 120.400 -0.013 0.000 2.147 117 K HA -0.159 4.156 4.320 -0.007 0.000 0.205 117 K C 1.964 178.532 176.600 -0.055 0.000 1.049 117 K CA 1.520 57.684 56.287 -0.206 0.000 0.936 117 K CB -0.125 32.022 32.500 -0.588 0.000 0.722 117 K HN 0.558 nan 8.250 nan 0.000 0.446 118 Q N -0.613 119.263 119.800 0.126 0.000 2.472 118 Q HA 0.003 4.339 4.340 -0.007 0.000 0.208 118 Q C 0.834 176.896 176.000 0.103 0.000 0.958 118 Q CA 0.549 56.469 55.803 0.195 0.000 0.932 118 Q CB 0.465 29.327 28.738 0.206 0.000 1.007 118 Q HN 0.523 nan 8.270 nan 0.000 0.508 119 G N 1.807 110.643 108.800 0.061 0.000 2.153 119 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.252 119 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.252 119 G C -0.077 174.847 174.900 0.039 0.000 0.994 119 G CA 0.106 45.231 45.100 0.042 0.000 0.698 119 G HN 0.250 nan 8.290 nan 0.000 0.521 120 K N 0.661 121.088 120.400 0.045 0.000 2.155 120 K HA 0.442 4.758 4.320 -0.007 0.000 0.240 120 K C 1.839 178.456 176.600 0.028 0.000 1.193 120 K CA -0.458 55.847 56.287 0.030 0.000 1.104 120 K CB -0.002 32.513 32.500 0.025 0.000 1.558 120 K HN 0.368 nan 8.250 nan 0.000 0.313 121 L N 0.590 121.832 121.223 0.031 0.000 2.056 121 L HA -0.206 4.130 4.340 -0.007 0.000 0.207 121 L C 1.384 178.278 176.870 0.040 0.000 1.078 121 L CA 1.065 55.932 54.840 0.045 0.000 0.749 121 L CB -0.202 41.878 42.059 0.036 0.000 0.901 121 L HN 0.461 nan 8.230 nan 0.000 0.433 122 D N 0.342 120.755 120.400 0.021 0.000 2.117 122 D HA -0.179 4.457 4.640 -0.007 0.000 0.197 122 D C 2.115 178.416 176.300 0.002 0.000 0.987 122 D CA 1.255 55.264 54.000 0.014 0.000 0.829 122 D CB -0.066 40.737 40.800 0.005 0.000 0.961 122 D HN 0.382 nan 8.370 nan 0.000 0.460 123 E N 0.483 120.676 120.200 -0.011 0.000 2.152 123 E HA -0.019 4.327 4.350 -0.007 0.000 0.192 123 E C 2.041 178.589 176.600 -0.086 0.000 0.983 123 E CA 0.800 57.176 56.400 -0.040 0.000 0.818 123 E CB 0.017 29.695 29.700 -0.037 0.000 0.758 123 E HN 0.195 nan 8.360 nan 0.000 0.467 124 A N 1.563 124.342 122.820 -0.068 0.000 1.845 124 A HA -0.251 4.065 4.320 -0.007 0.000 0.215 124 A C 1.974 179.490 177.584 -0.114 0.000 1.195 124 A CA 1.522 53.462 52.037 -0.161 0.000 0.616 124 A CB -0.472 18.559 19.000 0.051 0.000 0.832 124 A HN 0.140 nan 8.150 nan 0.000 0.443 125 E N -0.575 119.695 120.200 0.117 0.000 2.097 125 E HA -0.268 4.078 4.350 -0.007 0.000 0.196 125 E C 1.775 178.427 176.600 0.085 0.000 1.000 125 E CA 1.443 57.958 56.400 0.191 0.000 0.804 125 E CB -0.266 29.507 29.700 0.120 0.000 0.740 125 E HN 0.755 nan 8.360 nan 0.000 0.454 126 D N 0.479 120.883 120.400 0.007 0.000 2.104 126 D HA -0.192 4.444 4.640 -0.007 0.000 0.194 126 D C 1.647 177.916 176.300 -0.052 0.000 0.994 126 D CA 1.506 55.495 54.000 -0.017 0.000 0.830 126 D CB 0.072 40.853 40.800 -0.031 0.000 0.959 126 D HN 0.004 nan 8.370 nan 0.000 0.452 127 D N -1.064 119.247 120.400 -0.149 0.000 2.097 127 D HA -0.133 4.503 4.640 -0.007 0.000 0.195 127 D C 1.907 178.101 176.300 -0.177 0.000 0.989 127 D CA 0.717 54.583 54.000 -0.223 0.000 0.827 127 D CB -0.357 40.217 40.800 -0.376 0.000 0.966 127 D HN 0.262 nan 8.370 nan 0.000 0.456 128 F N 1.331 121.258 119.950 -0.038 0.000 2.095 128 F HA -0.088 4.435 4.527 -0.007 0.000 0.298 128 F C 2.378 178.161 175.800 -0.027 0.000 1.104 128 F CA 0.947 58.922 58.000 -0.042 0.000 1.232 128 F CB -0.550 38.429 39.000 -0.035 0.000 0.987 128 F HN -0.103 nan 8.300 nan 0.000 0.475 129 K N 0.320 120.819 120.400 0.165 0.000 2.063 129 K HA -0.186 4.130 4.320 -0.007 0.000 0.208 129 K C 1.998 178.626 176.600 0.046 0.000 1.048 129 K CA 1.527 57.866 56.287 0.086 0.000 0.928 129 K CB -0.205 32.330 32.500 0.059 0.000 0.713 129 K HN 0.202 nan 8.250 nan 0.000 0.442 130 K N 0.387 120.801 120.400 0.023 0.000 2.148 130 K HA -0.076 4.240 4.320 -0.007 0.000 0.204 130 K C 1.986 178.589 176.600 0.006 0.000 1.050 130 K CA 0.792 57.081 56.287 0.004 0.000 0.942 130 K CB 0.015 32.506 32.500 -0.015 0.000 0.724 130 K HN -0.052 nan 8.250 nan 0.000 0.446 131 V N 2.008 121.934 119.914 0.020 0.000 2.287 131 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 131 V C 2.149 178.257 176.094 0.023 0.000 1.053 131 V CA 1.635 63.950 62.300 0.025 0.000 1.027 131 V CB -0.372 31.488 31.823 0.062 0.000 0.646 131 V HN 0.311 nan 8.190 nan 0.000 0.447 132 L N -0.693 120.552 121.223 0.037 0.000 2.187 132 L HA -0.178 4.157 4.340 -0.007 0.000 0.213 132 L C 1.918 178.792 176.870 0.008 0.000 1.100 132 L CA 1.522 56.376 54.840 0.023 0.000 0.765 132 L CB -0.406 41.670 42.059 0.028 0.000 0.904 132 L HN 0.299 nan 8.230 nan 0.000 0.437 133 K N -0.809 119.594 120.400 0.005 0.000 2.498 133 K HA 0.102 4.418 4.320 -0.007 0.000 0.207 133 K C 0.847 177.439 176.600 -0.012 0.000 1.033 133 K CA 0.075 56.360 56.287 -0.004 0.000 1.138 133 K CB 0.522 33.021 32.500 -0.002 0.000 0.860 133 K HN 0.148 nan 8.250 nan 0.000 0.490 134 S N 0.321 116.011 115.700 -0.016 0.000 2.711 134 S HA 0.109 4.575 4.470 -0.007 0.000 0.247 134 S C -0.382 174.194 174.600 -0.039 0.000 1.079 134 S CA -0.747 57.436 58.200 -0.029 0.000 1.050 134 S CB -0.263 62.918 63.200 -0.031 0.000 0.885 134 S HN 0.266 nan 8.310 nan 0.000 0.498 135 N N 2.444 121.125 118.700 -0.031 0.000 2.648 135 N HA -0.074 4.661 4.740 -0.007 0.000 0.265 135 N C -2.617 172.868 175.510 -0.042 0.000 1.100 135 N CA 0.728 53.758 53.050 -0.033 0.000 0.715 135 N CB -1.221 37.244 38.487 -0.037 0.000 0.881 135 N HN 0.492 nan 8.380 nan 0.000 0.548 136 P HA 0.074 nan 4.420 nan 0.000 0.272 136 P C 0.433 177.717 177.300 -0.028 0.000 1.223 136 P CA -0.146 62.936 63.100 -0.029 0.000 0.784 136 P CB 0.677 32.373 31.700 -0.007 0.000 0.923 137 S N 0.107 115.788 115.700 -0.031 0.000 2.589 137 S HA -0.011 4.455 4.470 -0.007 0.000 0.265 137 S C 1.375 175.971 174.600 -0.007 0.000 1.342 137 S CA -0.148 58.039 58.200 -0.021 0.000 1.005 137 S CB 0.502 63.689 63.200 -0.021 0.000 0.909 137 S HN 0.644 nan 8.310 nan 0.000 0.555 138 E N 0.338 120.537 120.200 -0.003 0.000 2.070 138 E HA -0.327 4.018 4.350 -0.007 0.000 0.197 138 E C 2.017 178.622 176.600 0.009 0.000 1.004 138 E CA 1.795 58.196 56.400 0.002 0.000 0.805 138 E CB -0.303 29.398 29.700 0.001 0.000 0.744 138 E HN 0.762 nan 8.360 nan 0.000 0.451 139 Q N 0.899 120.707 119.800 0.014 0.000 2.050 139 Q HA -0.203 4.133 4.340 -0.007 0.000 0.202 139 Q C 1.770 177.793 176.000 0.039 0.000 0.980 139 Q CA 2.290 58.109 55.803 0.026 0.000 0.840 139 Q CB -0.153 28.604 28.738 0.032 0.000 0.898 139 Q HN 0.404 nan 8.270 nan 0.000 0.424 140 E N 0.047 120.269 120.200 0.038 0.000 2.085 140 E HA -0.234 4.112 4.350 -0.007 0.000 0.194 140 E C 1.917 178.543 176.600 0.042 0.000 0.994 140 E CA 1.212 57.642 56.400 0.050 0.000 0.801 140 E CB -0.142 29.575 29.700 0.029 0.000 0.743 140 E HN 0.550 nan 8.360 nan 0.000 0.453 141 E N 1.171 121.385 120.200 0.022 0.000 2.051 141 E HA -0.264 4.082 4.350 -0.007 0.000 0.192 141 E C 2.086 178.691 176.600 0.009 0.000 0.991 141 E CA 1.246 57.654 56.400 0.015 0.000 0.799 141 E CB 0.054 29.757 29.700 0.005 0.000 0.748 141 E HN 0.026 nan 8.360 nan 0.000 0.449 142 K N 0.523 120.928 120.400 0.009 0.000 2.057 142 K HA -0.212 4.104 4.320 -0.007 0.000 0.207 142 K C 2.120 178.718 176.600 -0.005 0.000 1.049 142 K CA 1.617 57.904 56.287 -0.001 0.000 0.931 142 K CB -0.039 32.462 32.500 0.002 0.000 0.714 142 K HN 0.093 nan 8.250 nan 0.000 0.440 143 E N -0.305 119.909 120.200 0.024 0.000 2.085 143 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 143 E C 1.779 178.369 176.600 -0.016 0.000 0.994 143 E CA 1.213 57.643 56.400 0.049 0.000 0.801 143 E CB -0.082 29.703 29.700 0.143 0.000 0.743 143 E HN 0.454 nan 8.360 nan 0.000 0.453 144 A N 0.932 123.747 122.820 -0.008 0.000 1.930 144 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 144 A C 1.935 179.416 177.584 -0.171 0.000 1.175 144 A CA 1.139 53.135 52.037 -0.069 0.000 0.627 144 A CB -0.294 18.764 19.000 0.097 0.000 0.815 144 A HN 0.155 nan 8.150 nan 0.000 0.443 145 E N -0.209 119.938 120.200 -0.090 0.000 2.072 145 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 145 E C 2.290 178.815 176.600 -0.125 0.000 0.985 145 E CA 1.243 57.591 56.400 -0.086 0.000 0.801 145 E CB -0.498 29.175 29.700 -0.045 0.000 0.750 145 E HN 0.559 nan 8.360 nan 0.000 0.452 146 S N 0.541 116.167 115.700 -0.124 0.000 2.368 146 S HA -0.156 4.310 4.470 -0.007 0.000 0.225 146 S C 1.845 176.324 174.600 -0.202 0.000 1.030 146 S CA 1.020 59.146 58.200 -0.123 0.000 0.999 146 S CB 0.084 63.235 63.200 -0.082 0.000 0.844 146 S HN 0.142 nan 8.310 nan 0.000 0.459 147 Q N 0.334 119.909 119.800 -0.374 0.000 2.311 147 Q HA 0.147 4.483 4.340 -0.007 0.000 0.203 147 Q C 2.162 177.816 176.000 -0.577 0.000 0.954 147 Q CA 0.589 56.012 55.803 -0.632 0.000 0.885 147 Q CB -0.295 27.610 28.738 -1.389 0.000 0.963 147 Q HN 0.540 nan 8.270 nan 0.000 0.471 148 L N -0.370 120.603 121.223 -0.417 0.000 2.179 148 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 148 L C 2.266 179.078 176.870 -0.096 0.000 1.096 148 L CA 0.382 55.118 54.840 -0.174 0.000 0.779 148 L CB -0.199 41.812 42.059 -0.081 0.000 0.922 148 L HN -0.001 nan 8.230 nan 0.000 0.443 149 V N 0.040 119.891 119.914 -0.104 0.000 2.295 149 V HA -0.311 3.805 4.120 -0.007 0.000 0.246 149 V C 2.511 178.571 176.094 -0.056 0.000 1.049 149 V CA 1.805 64.066 62.300 -0.064 0.000 1.024 149 V CB -0.446 31.342 31.823 -0.058 0.000 0.648 149 V HN 0.405 nan 8.190 nan 0.000 0.447 150 K N -0.187 120.167 120.400 -0.077 0.000 2.097 150 K HA -0.108 4.208 4.320 -0.007 0.000 0.205 150 K C 2.237 178.821 176.600 -0.027 0.000 1.050 150 K CA 1.275 57.530 56.287 -0.053 0.000 0.938 150 K CB -0.264 32.197 32.500 -0.064 0.000 0.718 150 K HN 0.435 nan 8.250 nan 0.000 0.442 151 A N 1.229 124.035 122.820 -0.022 0.000 1.902 151 A HA -0.236 4.080 4.320 -0.007 0.000 0.217 151 A C 1.774 179.370 177.584 0.020 0.000 1.181 151 A CA 2.189 54.245 52.037 0.032 0.000 0.623 151 A CB -0.711 18.347 19.000 0.096 0.000 0.818 151 A HN 0.484 nan 8.150 nan 0.000 0.443 152 D N -0.395 120.008 120.400 0.005 0.000 2.144 152 D HA -0.066 4.570 4.640 -0.007 0.000 0.199 152 D C 1.149 177.445 176.300 -0.007 0.000 0.984 152 D CA 0.742 54.742 54.000 -0.000 0.000 0.834 152 D CB -0.046 40.751 40.800 -0.006 0.000 0.955 152 D HN 0.635 nan 8.370 nan 0.000 0.465 156 R N 0.793 121.269 120.500 -0.040 0.000 2.073 156 R HA 0.085 4.421 4.340 -0.007 0.000 0.229 156 R C 1.629 177.861 176.300 -0.113 0.000 1.120 156 R CA 1.350 57.410 56.100 -0.065 0.000 0.967 156 R CB -0.283 29.989 30.300 -0.047 0.000 0.862 156 R HN 0.439 nan 8.270 nan 0.000 0.436 157 L N 0.345 121.516 121.223 -0.086 0.000 2.141 157 L HA -0.074 4.262 4.340 -0.007 0.000 0.209 157 L C 2.927 179.715 176.870 -0.138 0.000 1.094 157 L CA 1.080 55.853 54.840 -0.112 0.000 0.763 157 L CB -0.345 41.720 42.059 0.010 0.000 0.908 157 L HN 0.205 nan 8.230 nan 0.000 0.437 158 R N -0.438 120.014 120.500 -0.081 0.000 2.073 158 R HA -0.151 4.185 4.340 -0.007 0.000 0.234 158 R C 2.479 178.720 176.300 -0.098 0.000 1.134 158 R CA 1.746 57.807 56.100 -0.065 0.000 0.952 158 R CB -0.081 30.197 30.300 -0.037 0.000 0.850 158 R HN 0.202 nan 8.270 nan 0.000 0.433 159 S N 0.829 116.462 115.700 -0.112 0.000 2.365 159 S HA -0.222 4.244 4.470 -0.007 0.000 0.225 159 S C 1.841 176.328 174.600 -0.189 0.000 1.039 159 S CA 1.568 59.697 58.200 -0.118 0.000 1.033 159 S CB -0.243 62.895 63.200 -0.104 0.000 0.887 159 S HN 0.451 nan 8.310 nan 0.000 0.447 160 Q N 0.528 120.117 119.800 -0.352 0.000 2.135 160 Q HA -0.088 4.248 4.340 -0.007 0.000 0.204 160 Q C 2.491 178.165 176.000 -0.544 0.000 0.981 160 Q CA 1.394 56.803 55.803 -0.656 0.000 0.856 160 Q CB -0.351 27.594 28.738 -1.322 0.000 0.902 160 Q HN 0.611 nan 8.270 nan 0.000 0.425 161 A N 0.982 123.619 122.820 -0.306 0.000 1.855 161 A HA -0.125 4.191 4.320 -0.007 0.000 0.215 161 A C 2.080 179.707 177.584 0.072 0.000 1.191 161 A CA 0.968 53.028 52.037 0.038 0.000 0.613 161 A CB -0.662 18.380 19.000 0.070 0.000 0.829 161 A HN 0.262 nan 8.150 nan 0.000 0.442 162 L N -0.238 120.991 121.223 0.009 0.000 2.083 162 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 162 L C 2.511 179.436 176.870 0.091 0.000 1.083 162 L CA 1.770 56.641 54.840 0.051 0.000 0.752 162 L CB -0.681 41.381 42.059 0.006 0.000 0.899 162 L HN 0.577 nan 8.230 nan 0.000 0.433 163 D N 0.582 120.992 120.400 0.017 0.000 2.097 163 D HA -0.195 4.441 4.640 -0.007 0.000 0.195 163 D C 2.085 178.407 176.300 0.037 0.000 0.989 163 D CA 1.500 55.505 54.000 0.009 0.000 0.827 163 D CB 0.388 41.160 40.800 -0.046 0.000 0.966 163 D HN 0.284 nan 8.370 nan 0.000 0.456 164 A N 0.185 123.047 122.820 0.070 0.000 1.933 164 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 164 A C 2.131 179.735 177.584 0.032 0.000 1.175 164 A CA 0.943 53.032 52.037 0.086 0.000 0.628 164 A CB -1.104 18.033 19.000 0.228 0.000 0.814 164 A HN 0.402 nan 8.150 nan 0.000 0.444 165 F N 1.158 121.100 119.950 -0.013 0.000 2.075 165 F HA -0.182 4.341 4.527 -0.007 0.000 0.297 165 F C 1.818 177.603 175.800 -0.025 0.000 1.113 165 F CA 2.132 60.134 58.000 0.002 0.000 1.218 165 F CB -0.141 38.911 39.000 0.087 0.000 0.984 165 F HN 0.222 nan 8.300 nan 0.000 0.472 166 D N -0.125 120.361 120.400 0.142 0.000 2.221 166 D HA -0.122 4.513 4.640 -0.007 0.000 0.204 166 D C 2.091 178.338 176.300 -0.089 0.000 0.982 166 D CA 1.413 55.436 54.000 0.038 0.000 0.857 166 D CB -0.752 40.094 40.800 0.077 0.000 0.934 166 D HN 0.419 nan 8.370 nan 0.000 0.475 167 G N -0.532 108.196 108.800 -0.120 0.000 3.314 167 G HA2 0.266 4.222 3.960 -0.007 0.000 0.238 167 G HA3 0.266 4.222 3.960 -0.007 0.000 0.238 167 G C 0.835 175.567 174.900 -0.280 0.000 1.184 167 G CA 0.429 45.440 45.100 -0.149 0.000 0.806 167 G HN 0.282 nan 8.290 nan 0.000 0.536 168 A N 0.445 122.973 122.820 -0.486 0.000 2.771 168 A HA -0.220 4.096 4.320 -0.007 0.000 0.294 168 A C 0.613 177.597 177.584 -0.999 0.000 1.500 168 A CA 1.099 52.581 52.037 -0.924 0.000 0.829 168 A CB -1.713 17.010 19.000 -0.461 0.000 0.998 168 A HN 0.395 nan 8.150 nan 0.000 0.526 169 D N -1.039 118.951 120.400 -0.683 0.000 2.518 169 D HA 0.498 5.134 4.640 -0.007 0.000 0.230 169 D C 0.795 176.895 176.300 -0.334 0.000 1.138 169 D CA -0.385 53.367 54.000 -0.413 0.000 0.964 169 D CB -0.258 40.440 40.800 -0.169 0.000 1.011 169 D HN 0.491 nan 8.370 nan 0.000 0.517 170 Y N 0.512 120.793 120.300 -0.032 0.000 2.314 170 Y HA -0.156 4.389 4.550 -0.007 0.000 0.293 170 Y C 2.690 178.581 175.900 -0.016 0.000 1.129 170 Y CA 1.251 59.346 58.100 -0.009 0.000 1.201 170 Y CB -0.133 38.311 38.460 -0.026 0.000 0.999 170 Y HN 0.331 nan 8.280 nan 0.000 0.541 171 T N -2.135 112.471 114.554 0.087 0.000 2.821 171 T HA -0.112 4.234 4.350 -0.007 0.000 0.267 171 T C 2.138 176.812 174.700 -0.042 0.000 1.046 171 T CA 0.872 62.987 62.100 0.025 0.000 1.139 171 T CB -0.647 68.233 68.868 0.021 0.000 0.871 171 T HN 0.303 nan 8.240 nan 0.000 0.454 172 A N 2.179 124.971 122.820 -0.048 0.000 1.877 172 A HA 0.301 4.617 4.320 -0.007 0.000 0.216 172 A C 2.868 180.409 177.584 -0.073 0.000 1.186 172 A CA 1.979 53.950 52.037 -0.109 0.000 0.620 172 A CB -1.511 17.498 19.000 0.016 0.000 0.822 172 A HN 0.730 nan 8.150 nan 0.000 0.443 173 A N 0.666 123.558 122.820 0.121 0.000 1.892 173 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 173 A C 2.162 179.805 177.584 0.098 0.000 1.188 173 A CA 2.040 54.217 52.037 0.233 0.000 0.631 173 A CB -0.979 18.195 19.000 0.290 0.000 0.822 173 A HN 1.208 nan 8.150 nan 0.000 0.447 174 I N -2.028 118.532 120.570 -0.016 0.000 2.208 174 I HA -0.197 3.968 4.170 -0.007 0.000 0.245 174 I C 2.083 178.151 176.117 -0.082 0.000 1.097 174 I CA 2.625 63.860 61.300 -0.109 0.000 1.363 174 I CB -1.316 36.555 38.000 -0.215 0.000 1.051 174 I HN 0.154 nan 8.210 nan 0.000 0.413 175 T N 1.241 115.698 114.554 -0.162 0.000 2.635 175 T HA -0.179 4.167 4.350 -0.007 0.000 0.267 175 T C 1.560 176.145 174.700 -0.191 0.000 1.040 175 T CA 2.576 64.528 62.100 -0.247 0.000 1.156 175 T CB -0.723 67.867 68.868 -0.464 0.000 0.863 175 T HN 0.451 nan 8.240 nan 0.000 0.430 176 F N 0.707 120.656 119.950 -0.002 0.000 2.146 176 F HA 0.053 4.576 4.527 -0.007 0.000 0.298 176 F C 2.212 178.006 175.800 -0.009 0.000 1.096 176 F CA 0.574 58.572 58.000 -0.003 0.000 1.275 176 F CB -0.496 38.503 39.000 -0.001 0.000 1.008 176 F HN 0.059 nan 8.300 nan 0.000 0.480 177 L N -0.341 120.975 121.223 0.154 0.000 2.093 177 L HA -0.204 4.132 4.340 -0.007 0.000 0.208 177 L C 2.012 178.909 176.870 0.046 0.000 1.085 177 L CA 0.918 55.800 54.840 0.071 0.000 0.755 177 L CB -0.646 41.422 42.059 0.015 0.000 0.904 177 L HN 0.057 nan 8.230 nan 0.000 0.435 178 D N 0.356 120.775 120.400 0.032 0.000 2.106 178 D HA -0.213 4.423 4.640 -0.007 0.000 0.191 178 D C 2.194 178.516 176.300 0.035 0.000 0.997 178 D CA 1.386 55.406 54.000 0.033 0.000 0.834 178 D CB -0.001 40.813 40.800 0.023 0.000 0.956 178 D HN 0.111 nan 8.370 nan 0.000 0.448 179 K N 0.253 120.681 120.400 0.045 0.000 2.002 179 K HA -0.057 4.259 4.320 -0.007 0.000 0.209 179 K C 2.241 178.866 176.600 0.041 0.000 1.048 179 K CA 0.655 56.970 56.287 0.048 0.000 0.930 179 K CB -0.339 32.207 32.500 0.077 0.000 0.714 179 K HN 0.138 nan 8.250 nan 0.000 0.438 180 I N 0.522 121.125 120.570 0.054 0.000 2.163 180 I HA -0.306 3.860 4.170 -0.007 0.000 0.243 180 I C 1.873 177.998 176.117 0.013 0.000 1.085 180 I CA 1.297 62.617 61.300 0.033 0.000 1.347 180 I CB -0.324 37.697 38.000 0.035 0.000 1.044 180 I HN 0.092 nan 8.210 nan 0.000 0.408 181 L N 0.360 121.594 121.223 0.018 0.000 2.456 181 L HA -0.121 4.215 4.340 -0.007 0.000 0.224 181 L C 2.390 179.257 176.870 -0.006 0.000 1.148 181 L CA 0.544 55.389 54.840 0.009 0.000 0.825 181 L CB -0.522 41.552 42.059 0.025 0.000 0.937 181 L HN 0.246 nan 8.230 nan 0.000 0.450 182 E N -0.250 119.947 120.200 -0.005 0.000 2.150 182 E HA -0.124 4.222 4.350 -0.007 0.000 0.193 182 E C 2.192 178.763 176.600 -0.048 0.000 0.985 182 E CA 1.073 57.462 56.400 -0.018 0.000 0.814 182 E CB 0.087 29.782 29.700 -0.008 0.000 0.752 182 E HN 0.347 nan 8.360 nan 0.000 0.466 183 V N -0.122 119.763 119.914 -0.049 0.000 2.627 183 V HA -0.038 4.078 4.120 -0.007 0.000 0.239 183 V C 1.256 177.282 176.094 -0.113 0.000 1.077 183 V CA 0.601 62.857 62.300 -0.073 0.000 1.103 183 V CB 0.244 32.042 31.823 -0.042 0.000 0.802 183 V HN 0.119 nan 8.190 nan 0.000 0.482 184 C N 2.745 122.001 119.300 -0.074 0.000 2.400 184 C HA 0.289 4.745 4.460 -0.007 0.000 0.457 184 C C 2.020 176.960 174.990 -0.083 0.000 1.020 184 C CA -0.436 58.536 59.018 -0.077 0.000 1.258 184 C CB -1.242 26.487 27.740 -0.017 0.000 1.532 184 C HN 0.491 nan 8.230 nan 0.000 0.537 185 V N -1.596 118.194 119.914 -0.207 0.000 3.041 185 V HA 0.036 4.152 4.120 -0.007 0.000 0.260 185 V C 1.078 177.198 176.094 0.043 0.000 1.105 185 V CA 1.152 63.360 62.300 -0.153 0.000 1.125 185 V CB -0.357 31.307 31.823 -0.265 0.000 0.730 185 V HN 0.825 nan 8.190 nan 0.000 0.479 186 W N 0.533 121.845 121.300 0.021 0.000 3.102 186 W HA 0.447 5.103 4.660 -0.007 0.000 0.401 186 W C 0.325 176.850 176.519 0.009 0.000 1.070 186 W CA -1.403 55.950 57.345 0.014 0.000 1.921 186 W CB -0.464 29.006 29.460 0.016 0.000 1.118 186 W HN 0.220 nan 8.180 nan 0.000 0.647 187 D N 0.920 121.420 120.400 0.167 0.000 2.402 187 D HA 0.282 4.918 4.640 -0.007 0.000 0.235 187 D C 1.295 177.639 176.300 0.075 0.000 1.226 187 D CA 0.222 54.281 54.000 0.098 0.000 0.918 187 D CB 1.283 42.114 40.800 0.052 0.000 1.043 187 D HN 0.022 nan 8.370 nan 0.000 0.506 188 A N 4.797 127.658 122.820 0.068 0.000 1.898 188 A HA -0.155 4.160 4.320 -0.007 0.000 0.216 188 A C 1.822 179.412 177.584 0.011 0.000 1.181 188 A CA 0.918 52.979 52.037 0.039 0.000 0.620 188 A CB -0.089 18.928 19.000 0.029 0.000 0.819 188 A HN 0.525 nan 8.150 nan 0.000 0.442 189 E N 0.594 120.796 120.200 0.003 0.000 2.107 189 E HA -0.082 4.264 4.350 -0.007 0.000 0.191 189 E C 1.969 178.542 176.600 -0.046 0.000 0.982 189 E CA 0.718 57.104 56.400 -0.023 0.000 0.809 189 E CB -0.643 29.043 29.700 -0.024 0.000 0.756 189 E HN 0.649 nan 8.360 nan 0.000 0.459 190 L N 0.372 121.576 121.223 -0.032 0.000 2.156 190 L HA -0.044 4.292 4.340 -0.007 0.000 0.208 190 L C 2.684 179.530 176.870 -0.040 0.000 1.095 190 L CA 0.649 55.461 54.840 -0.047 0.000 0.770 190 L CB -0.294 41.752 42.059 -0.022 0.000 0.914 190 L HN 0.070 nan 8.230 nan 0.000 0.439 191 R N 0.871 121.364 120.500 -0.011 0.000 2.080 191 R HA -0.195 4.140 4.340 -0.007 0.000 0.236 191 R C 2.120 178.412 176.300 -0.013 0.000 1.137 191 R CA 1.717 57.820 56.100 0.004 0.000 0.943 191 R CB -0.170 30.143 30.300 0.023 0.000 0.846 191 R HN 0.352 nan 8.270 nan 0.000 0.431 192 E N -0.351 119.831 120.200 -0.030 0.000 2.150 192 E HA -0.187 4.158 4.350 -0.007 0.000 0.193 192 E C 1.880 178.432 176.600 -0.079 0.000 0.985 192 E CA 1.109 57.485 56.400 -0.041 0.000 0.814 192 E CB -0.159 29.517 29.700 -0.040 0.000 0.752 192 E HN 0.200 nan 8.360 nan 0.000 0.466 193 L N 1.345 122.486 121.223 -0.136 0.000 2.046 193 L HA -0.154 4.181 4.340 -0.007 0.000 0.208 193 L C 2.360 179.111 176.870 -0.198 0.000 1.077 193 L CA 1.623 56.306 54.840 -0.263 0.000 0.747 193 L CB -0.203 41.650 42.059 -0.344 0.000 0.896 193 L HN -0.065 nan 8.230 nan 0.000 0.432 194 R N -0.540 119.878 120.500 -0.137 0.000 2.096 194 R HA -0.152 4.184 4.340 -0.007 0.000 0.235 194 R C 2.095 178.282 176.300 -0.188 0.000 1.127 194 R CA 1.282 57.269 56.100 -0.187 0.000 0.968 194 R CB -0.331 29.886 30.300 -0.139 0.000 0.861 194 R HN 0.530 nan 8.270 nan 0.000 0.440 195 A N 1.182 123.993 122.820 -0.014 0.000 1.877 195 A HA -0.161 4.155 4.320 -0.007 0.000 0.216 195 A C 1.936 179.555 177.584 0.059 0.000 1.186 195 A CA 1.329 53.426 52.037 0.101 0.000 0.620 195 A CB -0.425 18.613 19.000 0.064 0.000 0.822 195 A HN 0.275 nan 8.150 nan 0.000 0.443 196 E N -0.188 120.020 120.200 0.013 0.000 2.097 196 E HA -0.199 4.147 4.350 -0.007 0.000 0.196 196 E C 2.185 178.802 176.600 0.027 0.000 1.000 196 E CA 1.325 57.758 56.400 0.054 0.000 0.804 196 E CB -0.865 28.913 29.700 0.130 0.000 0.740 196 E HN 0.649 nan 8.360 nan 0.000 0.454 197 C N -0.233 119.080 119.300 0.022 0.000 2.429 197 C HA -0.106 4.350 4.460 -0.007 0.000 0.277 197 C C 2.559 177.490 174.990 -0.099 0.000 1.262 197 C CA 0.393 59.381 59.018 -0.050 0.000 1.733 197 C CB -1.388 26.303 27.740 -0.082 0.000 2.010 197 C HN 0.375 nan 8.230 nan 0.000 0.483 198 F N 1.145 121.095 119.950 0.001 0.000 2.146 198 F HA -0.115 4.408 4.527 -0.007 0.000 0.298 198 F C 2.451 178.220 175.800 -0.052 0.000 1.096 198 F CA 1.150 59.139 58.000 -0.018 0.000 1.275 198 F CB -0.409 38.582 39.000 -0.015 0.000 1.008 198 F HN 0.218 nan 8.300 nan 0.000 0.480 199 I N 0.298 120.936 120.570 0.113 0.000 2.226 199 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 199 I C 1.979 178.070 176.117 -0.043 0.000 1.100 199 I CA 1.795 63.108 61.300 0.022 0.000 1.374 199 I CB -0.697 37.301 38.000 -0.003 0.000 1.057 199 I HN 0.091 nan 8.210 nan 0.000 0.413 200 K N 0.968 121.273 120.400 -0.158 0.000 2.147 200 K HA -0.183 4.133 4.320 -0.007 0.000 0.205 200 K C 1.757 178.284 176.600 -0.121 0.000 1.049 200 K CA 1.236 57.352 56.287 -0.284 0.000 0.936 200 K CB -0.318 31.651 32.500 -0.885 0.000 0.722 200 K HN 0.373 nan 8.250 nan 0.000 0.446 201 E N 0.002 120.185 120.200 -0.028 0.000 2.494 201 E HA 0.049 4.395 4.350 -0.007 0.000 0.193 201 E C 0.268 176.908 176.600 0.067 0.000 1.074 201 E CA 0.229 56.671 56.400 0.070 0.000 0.867 201 E CB -0.242 29.550 29.700 0.153 0.000 0.924 201 E HN 0.407 nan 8.360 nan 0.000 0.502 202 G N 1.310 110.131 108.800 0.035 0.000 2.246 202 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.273 202 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.273 202 G C -0.160 174.754 174.900 0.023 0.000 1.055 202 G CA 0.327 45.441 45.100 0.023 0.000 0.851 202 G HN 0.278 nan 8.290 nan 0.000 0.500 203 E N -0.350 119.875 120.200 0.041 0.000 3.588 203 E HA 0.142 4.487 4.350 -0.007 0.000 0.213 203 E C -1.571 175.004 176.600 -0.042 0.000 1.168 203 E CA -1.284 55.110 56.400 -0.011 0.000 1.254 203 E CB 1.372 31.061 29.700 -0.018 0.000 1.302 203 E HN 0.350 nan 8.360 nan 0.000 0.429 204 P HA -0.146 nan 4.420 nan 0.000 0.218 204 P C 1.209 178.446 177.300 -0.104 0.000 1.148 204 P CA 0.904 63.970 63.100 -0.056 0.000 0.822 204 P CB 0.293 31.963 31.700 -0.051 0.000 0.784 205 R N 0.268 120.702 120.500 -0.110 0.000 2.115 205 R HA -0.036 4.300 4.340 -0.007 0.000 0.230 205 R C 2.360 178.559 176.300 -0.167 0.000 1.111 205 R CA 1.055 57.082 56.100 -0.122 0.000 0.976 205 R CB -0.389 29.860 30.300 -0.085 0.000 0.870 205 R HN 0.323 nan 8.270 nan 0.000 0.445 206 K N 0.563 120.808 120.400 -0.258 0.000 2.062 206 K HA -0.008 4.308 4.320 -0.007 0.000 0.205 206 K C 2.212 178.675 176.600 -0.229 0.000 1.051 206 K CA 1.106 57.131 56.287 -0.436 0.000 0.941 206 K CB -0.076 31.788 32.500 -1.060 0.000 0.719 206 K HN 0.099 nan 8.250 nan 0.000 0.440 207 A N 2.100 124.874 122.820 -0.076 0.000 1.877 207 A HA -0.185 4.131 4.320 -0.007 0.000 0.216 207 A C 2.243 179.807 177.584 -0.033 0.000 1.186 207 A CA 1.814 53.889 52.037 0.063 0.000 0.620 207 A CB -0.760 18.281 19.000 0.067 0.000 0.822 207 A HN 0.400 nan 8.150 nan 0.000 0.443 208 I N -1.590 118.909 120.570 -0.119 0.000 2.194 208 I HA -0.219 3.947 4.170 -0.007 0.000 0.246 208 I C 2.305 178.357 176.117 -0.108 0.000 1.093 208 I CA 2.437 63.630 61.300 -0.178 0.000 1.355 208 I CB -0.983 36.823 38.000 -0.324 0.000 1.046 208 I HN 0.209 nan 8.210 nan 0.000 0.413 209 S N 0.602 116.254 115.700 -0.081 0.000 2.368 209 S HA -0.222 4.244 4.470 -0.007 0.000 0.224 209 S C 1.875 176.465 174.600 -0.017 0.000 1.029 209 S CA 1.691 59.863 58.200 -0.046 0.000 0.988 209 S CB -0.664 62.502 63.200 -0.057 0.000 0.838 209 S HN 0.580 nan 8.310 nan 0.000 0.462 210 D N 1.102 121.511 120.400 0.015 0.000 2.144 210 D HA -0.005 4.631 4.640 -0.007 0.000 0.199 210 D C 1.921 178.222 176.300 0.002 0.000 0.984 210 D CA 0.888 54.918 54.000 0.049 0.000 0.834 210 D CB -0.332 40.548 40.800 0.134 0.000 0.955 210 D HN 0.407 nan 8.370 nan 0.000 0.465 211 L N 0.389 121.593 121.223 -0.032 0.000 2.093 211 L HA -0.105 4.230 4.340 -0.007 0.000 0.208 211 L C 2.365 179.156 176.870 -0.132 0.000 1.085 211 L CA 0.961 55.751 54.840 -0.083 0.000 0.755 211 L CB -0.138 41.859 42.059 -0.104 0.000 0.904 211 L HN -0.065 nan 8.230 nan 0.000 0.435 212 K N 0.090 120.424 120.400 -0.111 0.000 2.025 212 K HA -0.127 4.189 4.320 -0.007 0.000 0.207 212 K C 2.294 178.851 176.600 -0.071 0.000 1.049 212 K CA 1.315 57.535 56.287 -0.111 0.000 0.933 212 K CB -0.276 32.196 32.500 -0.047 0.000 0.714 212 K HN 0.262 nan 8.250 nan 0.000 0.438 213 A N 1.683 124.485 122.820 -0.029 0.000 1.883 213 A HA -0.201 4.115 4.320 -0.007 0.000 0.217 213 A C 2.393 179.974 177.584 -0.005 0.000 1.186 213 A CA 2.136 54.174 52.037 0.002 0.000 0.624 213 A CB -0.854 18.163 19.000 0.028 0.000 0.822 213 A HN 0.367 nan 8.150 nan 0.000 0.444 214 A N 0.233 123.041 122.820 -0.021 0.000 1.978 214 A HA -0.121 4.195 4.320 -0.007 0.000 0.220 214 A C 2.477 180.029 177.584 -0.052 0.000 1.170 214 A CA 2.452 54.475 52.037 -0.023 0.000 0.636 214 A CB -0.971 18.010 19.000 -0.033 0.000 0.810 214 A HN 1.071 nan 8.150 nan 0.000 0.448 215 S N -0.234 115.399 115.700 -0.111 0.000 2.402 215 S HA -0.111 4.355 4.470 -0.007 0.000 0.229 215 S C 1.666 176.230 174.600 -0.060 0.000 1.021 215 S CA 1.344 59.454 58.200 -0.150 0.000 0.974 215 S CB -0.310 62.665 63.200 -0.376 0.000 0.800 215 S HN 0.596 nan 8.310 nan 0.000 0.484 216 K N 0.694 121.071 120.400 -0.038 0.000 2.439 216 K HA 0.236 4.552 4.320 -0.007 0.000 0.197 216 K C 1.446 178.027 176.600 -0.031 0.000 1.041 216 K CA 0.675 56.953 56.287 -0.014 0.000 0.970 216 K CB -0.221 32.278 32.500 -0.001 0.000 0.773 216 K HN 0.423 nan 8.250 nan 0.000 0.479 217 L N -0.538 120.669 121.223 -0.027 0.000 2.515 217 L HA 0.122 4.458 4.340 -0.007 0.000 0.223 217 L C 0.849 177.697 176.870 -0.037 0.000 1.079 217 L CA 0.097 54.913 54.840 -0.039 0.000 0.857 217 L CB 0.262 42.333 42.059 0.020 0.000 1.050 217 L HN -0.079 nan 8.230 nan 0.000 0.476 218 K N -0.116 120.272 120.400 -0.019 0.000 2.281 218 K HA 0.307 4.623 4.320 -0.007 0.000 0.242 218 K C 0.721 177.324 176.600 0.005 0.000 0.971 218 K CA 0.269 56.551 56.287 -0.008 0.000 0.834 218 K CB 2.230 34.730 32.500 -0.001 0.000 1.181 218 K HN -0.069 nan 8.250 nan 0.000 0.435 219 S N 0.372 116.080 115.700 0.013 0.000 2.398 219 S HA -0.077 4.389 4.470 -0.007 0.000 0.220 219 S C 0.535 175.172 174.600 0.062 0.000 1.046 219 S CA 0.556 58.776 58.200 0.034 0.000 0.953 219 S CB -0.272 62.938 63.200 0.018 0.000 0.856 219 S HN 0.637 nan 8.310 nan 0.000 0.506 220 D N 2.449 122.880 120.400 0.051 0.000 2.380 220 D HA 0.134 4.770 4.640 -0.007 0.000 0.270 220 D C 0.060 176.412 176.300 0.086 0.000 1.363 220 D CA 0.172 54.212 54.000 0.068 0.000 1.057 220 D CB -0.559 40.270 40.800 0.050 0.000 1.096 220 D HN 0.249 nan 8.370 nan 0.000 0.524 221 N N 1.858 120.644 118.700 0.144 0.000 2.184 221 N HA -0.036 4.700 4.740 -0.007 0.000 0.206 221 N C 1.368 177.039 175.510 0.267 0.000 1.151 221 N CA 0.010 53.158 53.050 0.163 0.000 0.878 221 N CB 0.570 39.205 38.487 0.246 0.000 1.014 221 N HN 0.337 nan 8.380 nan 0.000 0.512 222 T N 0.657 115.355 114.554 0.240 0.000 2.699 222 T HA -0.170 4.176 4.350 -0.007 0.000 0.268 222 T C 1.623 176.427 174.700 0.174 0.000 1.036 222 T CA 1.588 63.816 62.100 0.212 0.000 1.147 222 T CB 0.174 69.166 68.868 0.206 0.000 0.862 222 T HN 0.065 nan 8.240 nan 0.000 0.446 223 E N 0.240 120.546 120.200 0.176 0.000 2.152 223 E HA 0.190 4.536 4.350 -0.007 0.000 0.192 223 E C 2.104 178.799 176.600 0.159 0.000 0.983 223 E CA 1.027 57.534 56.400 0.178 0.000 0.818 223 E CB -0.473 29.310 29.700 0.139 0.000 0.758 223 E HN 0.529 nan 8.360 nan 0.000 0.467 224 A N -0.573 122.291 122.820 0.073 0.000 1.897 224 A HA -0.064 4.252 4.320 -0.007 0.000 0.215 224 A C 2.062 179.617 177.584 -0.049 0.000 1.181 224 A CA 0.873 52.888 52.037 -0.036 0.000 0.620 224 A CB -0.848 18.059 19.000 -0.156 0.000 0.821 224 A HN 0.301 nan 8.150 nan 0.000 0.443 225 F N -1.721 118.261 119.950 0.052 0.000 2.126 225 F HA -0.215 4.308 4.527 -0.007 0.000 0.299 225 F C 2.260 178.096 175.800 0.060 0.000 1.096 225 F CA 1.833 59.863 58.000 0.050 0.000 1.255 225 F CB -0.469 38.558 39.000 0.045 0.000 0.997 225 F HN 0.433 nan 8.300 nan 0.000 0.479 226 Y N 1.060 121.432 120.300 0.121 0.000 2.165 226 Y HA -0.260 4.286 4.550 -0.007 0.000 0.286 226 Y C 2.365 178.275 175.900 0.015 0.000 1.155 226 Y CA 1.805 59.923 58.100 0.030 0.000 1.164 226 Y CB -0.430 38.001 38.460 -0.048 0.000 0.978 226 Y HN -0.070 nan 8.280 nan 0.000 0.513 227 K N 0.237 120.627 120.400 -0.017 0.000 2.062 227 K HA -0.140 4.176 4.320 -0.007 0.000 0.205 227 K C 2.246 178.748 176.600 -0.164 0.000 1.051 227 K CA 1.462 57.679 56.287 -0.118 0.000 0.941 227 K CB -0.410 32.089 32.500 -0.002 0.000 0.719 227 K HN 0.561 nan 8.250 nan 0.000 0.440 228 I N -0.507 119.995 120.570 -0.112 0.000 2.286 228 I HA -0.246 3.919 4.170 -0.007 0.000 0.248 228 I C 2.204 178.255 176.117 -0.110 0.000 1.115 228 I CA 1.652 62.849 61.300 -0.171 0.000 1.392 228 I CB -0.226 37.677 38.000 -0.162 0.000 1.065 228 I HN 0.061 nan 8.210 nan 0.000 0.418 229 S N 0.122 115.838 115.700 0.028 0.000 2.368 229 S HA -0.206 4.260 4.470 -0.007 0.000 0.225 229 S C 2.048 176.696 174.600 0.081 0.000 1.030 229 S CA 2.191 60.499 58.200 0.180 0.000 0.999 229 S CB -0.730 62.583 63.200 0.188 0.000 0.844 229 S HN 0.648 nan 8.310 nan 0.000 0.459 230 T N 2.393 116.781 114.554 -0.276 0.000 2.720 230 T HA 0.015 4.361 4.350 -0.007 0.000 0.268 230 T C 1.661 176.335 174.700 -0.044 0.000 1.037 230 T CA 1.590 63.486 62.100 -0.339 0.000 1.144 230 T CB -0.365 68.160 68.868 -0.572 0.000 0.864 230 T HN 0.343 nan 8.240 nan 0.000 0.444 231 L N -0.837 120.337 121.223 -0.083 0.000 2.072 231 L HA -0.027 4.309 4.340 -0.007 0.000 0.205 231 L C 2.263 179.149 176.870 0.027 0.000 1.079 231 L CA 1.329 56.130 54.840 -0.066 0.000 0.752 231 L CB -0.567 41.392 42.059 -0.167 0.000 0.906 231 L HN 0.360 nan 8.230 nan 0.000 0.436 232 Y N -1.554 118.789 120.300 0.072 0.000 2.165 232 Y HA -0.380 4.166 4.550 -0.007 0.000 0.286 232 Y C 2.658 178.656 175.900 0.164 0.000 1.155 232 Y CA 1.576 59.732 58.100 0.094 0.000 1.164 232 Y CB -0.351 38.173 38.460 0.106 0.000 0.978 232 Y HN 0.077 nan 8.280 nan 0.000 0.513 233 Y N 1.145 121.617 120.300 0.285 0.000 2.070 233 Y HA -0.379 4.167 4.550 -0.006 0.000 0.280 233 Y C 2.510 178.583 175.900 0.289 0.000 1.148 233 Y CA 2.091 60.383 58.100 0.321 0.000 1.125 233 Y CB -0.621 38.018 38.460 0.299 0.000 0.975 233 Y HN 0.124 nan 8.280 nan 0.000 0.492 234 Q N -0.236 119.758 119.800 0.323 0.000 2.197 234 Q HA -0.224 4.112 4.340 -0.007 0.000 0.207 234 Q C 2.222 178.241 176.000 0.032 0.000 0.984 234 Q CA 1.817 57.720 55.803 0.168 0.000 0.869 234 Q CB -0.274 28.540 28.738 0.126 0.000 0.906 234 Q HN 0.544 nan 8.270 nan 0.000 0.426 235 L N -1.497 119.754 121.223 0.047 0.000 2.376 235 L HA -0.030 4.306 4.340 -0.007 0.000 0.219 235 L C 1.413 178.210 176.870 -0.121 0.000 1.133 235 L CA 0.758 55.592 54.840 -0.010 0.000 0.816 235 L CB -0.022 42.075 42.059 0.063 0.000 0.933 235 L HN 0.514 nan 8.230 nan 0.000 0.449 236 G N -0.945 107.739 108.800 -0.193 0.000 2.194 236 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.236 236 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.236 236 G C -0.005 174.853 174.900 -0.069 0.000 0.987 236 G CA 0.002 44.844 45.100 -0.429 0.000 0.635 236 G HN 0.293 nan 8.290 nan 0.000 0.520 237 D N 1.234 121.637 120.400 0.006 0.000 2.671 237 D HA 0.372 5.007 4.640 -0.007 0.000 0.228 237 D C 1.636 177.909 176.300 -0.045 0.000 1.102 237 D CA 0.265 54.215 54.000 -0.084 0.000 1.044 237 D CB -0.392 40.358 40.800 -0.084 0.000 1.113 237 D HN 0.789 nan 8.370 nan 0.000 0.480 238 H N -0.511 118.637 119.070 0.130 0.000 2.387 238 H HA -0.096 4.456 4.556 -0.007 0.000 0.299 238 H C 1.686 177.052 175.328 0.063 0.000 1.099 238 H CA 1.256 57.388 56.048 0.140 0.000 1.315 238 H CB 0.101 29.937 29.762 0.123 0.000 1.380 238 H HN 0.323 nan 8.280 nan 0.000 0.513 239 E N 0.761 120.821 120.200 -0.233 0.000 2.047 239 E HA -0.100 4.246 4.350 -0.007 0.000 0.191 239 E C 2.090 178.622 176.600 -0.114 0.000 0.987 239 E CA 0.957 57.293 56.400 -0.107 0.000 0.799 239 E CB 0.025 29.621 29.700 -0.174 0.000 0.752 239 E HN 0.515 nan 8.360 nan 0.000 0.449 240 L N 0.351 121.413 121.223 -0.268 0.000 2.083 240 L HA -0.170 4.166 4.340 -0.007 0.000 0.209 240 L C 2.741 179.508 176.870 -0.171 0.000 1.083 240 L CA 1.019 55.620 54.840 -0.398 0.000 0.752 240 L CB -0.476 40.954 42.059 -1.048 0.000 0.899 240 L HN 0.154 nan 8.230 nan 0.000 0.433 241 S N 0.182 115.877 115.700 -0.008 0.000 2.365 241 S HA -0.247 4.219 4.470 -0.007 0.000 0.225 241 S C 2.013 176.749 174.600 0.228 0.000 1.039 241 S CA 1.523 59.899 58.200 0.294 0.000 1.033 241 S CB -0.261 63.201 63.200 0.436 0.000 0.887 241 S HN 0.366 nan 8.310 nan 0.000 0.447 242 L N 1.183 122.491 121.223 0.142 0.000 1.994 242 L HA -0.104 4.232 4.340 -0.007 0.000 0.208 242 L C 2.662 179.602 176.870 0.117 0.000 1.071 242 L CA 2.089 56.999 54.840 0.117 0.000 0.745 242 L CB -0.755 41.354 42.059 0.083 0.000 0.892 242 L HN 0.612 nan 8.230 nan 0.000 0.431 243 S N -1.762 113.981 115.700 0.072 0.000 2.453 243 S HA -0.178 4.287 4.470 -0.007 0.000 0.231 243 S C 1.673 176.310 174.600 0.061 0.000 1.005 243 S CA 0.920 59.150 58.200 0.049 0.000 0.949 243 S CB -0.055 63.155 63.200 0.017 0.000 0.774 243 S HN 0.385 nan 8.310 nan 0.000 0.510 244 E N 1.230 121.508 120.200 0.130 0.000 2.112 244 E HA 0.065 4.411 4.350 -0.007 0.000 0.190 244 E C 1.878 178.573 176.600 0.158 0.000 0.979 244 E CA 0.735 57.260 56.400 0.208 0.000 0.814 244 E CB -0.563 29.358 29.700 0.368 0.000 0.762 244 E HN 0.317 nan 8.360 nan 0.000 0.460 245 V N 0.410 120.427 119.914 0.171 0.000 2.759 245 V HA -0.154 3.962 4.120 -0.007 0.000 0.256 245 V C 2.009 178.115 176.094 0.021 0.000 1.080 245 V CA 1.493 63.887 62.300 0.157 0.000 1.101 245 V CB -0.226 31.749 31.823 0.253 0.000 0.698 245 V HN 0.208 nan 8.190 nan 0.000 0.477 246 R N -0.505 119.988 120.500 -0.012 0.000 2.075 246 R HA -0.093 4.243 4.340 -0.007 0.000 0.232 246 R C 2.247 178.446 176.300 -0.168 0.000 1.126 246 R CA 1.371 57.409 56.100 -0.104 0.000 0.963 246 R CB -0.234 30.036 30.300 -0.051 0.000 0.858 246 R HN 0.480 nan 8.270 nan 0.000 0.435 247 E N 0.460 120.520 120.200 -0.234 0.000 2.085 247 E HA -0.242 4.104 4.350 -0.007 0.000 0.194 247 E C 2.091 178.389 176.600 -0.504 0.000 0.994 247 E CA 1.065 57.173 56.400 -0.488 0.000 0.801 247 E CB -0.775 28.387 29.700 -0.896 0.000 0.743 247 E HN 0.320 nan 8.360 nan 0.000 0.453 248 c N 0.823 119.230 118.600 -0.321 0.000 2.413 248 c HA -0.112 4.454 4.570 -0.007 0.000 0.277 248 c C 2.746 176.772 174.090 -0.108 0.000 1.228 248 c CA 0.680 56.923 56.329 -0.143 0.000 1.731 248 c CB -1.175 41.325 42.510 -0.017 0.000 2.042 248 c HN 0.376 nan 8.230 nan 0.000 0.468 249 L N 0.568 121.729 121.223 -0.102 0.000 2.201 249 L HA -0.104 4.232 4.340 -0.007 0.000 0.212 249 L C 2.722 179.541 176.870 -0.084 0.000 1.105 249 L CA 1.679 56.474 54.840 -0.075 0.000 0.775 249 L CB -0.706 41.272 42.059 -0.135 0.000 0.913 249 L HN 0.458 nan 8.230 nan 0.000 0.440 250 K N 0.525 120.853 120.400 -0.121 0.000 2.148 250 K HA -0.125 4.191 4.320 -0.007 0.000 0.204 250 K C 2.025 178.579 176.600 -0.076 0.000 1.050 250 K CA 0.994 57.218 56.287 -0.105 0.000 0.942 250 K CB 0.113 32.533 32.500 -0.134 0.000 0.724 250 K HN 0.271 nan 8.250 nan 0.000 0.446 251 L N -0.318 120.860 121.223 -0.075 0.000 2.162 251 L HA 0.006 4.341 4.340 -0.007 0.000 0.205 251 L C 0.261 177.135 176.870 0.007 0.000 1.086 251 L CA 0.416 55.241 54.840 -0.025 0.000 0.778 251 L CB 0.180 42.240 42.059 0.002 0.000 0.928 251 L HN 0.176 nan 8.230 nan 0.000 0.446 252 D N -1.500 118.911 120.400 0.019 0.000 2.375 252 D HA 0.145 4.780 4.640 -0.007 0.000 0.241 252 D C 0.319 176.643 176.300 0.040 0.000 1.361 252 D CA -0.306 53.721 54.000 0.044 0.000 0.995 252 D CB 1.293 42.159 40.800 0.109 0.000 1.312 252 D HN -0.142 nan 8.370 nan 0.000 0.576 253 Q N 1.130 120.928 119.800 -0.003 0.000 2.224 253 Q HA 0.022 4.358 4.340 -0.007 0.000 0.203 253 Q C 0.718 176.688 176.000 -0.049 0.000 0.970 253 Q CA 1.116 56.902 55.803 -0.028 0.000 0.865 253 Q CB 0.311 29.015 28.738 -0.056 0.000 0.922 253 Q HN 0.484 nan 8.270 nan 0.000 0.445 254 D N -0.817 119.559 120.400 -0.040 0.000 2.339 254 D HA -0.044 4.592 4.640 -0.007 0.000 0.217 254 D C -0.383 175.907 176.300 -0.016 0.000 1.050 254 D CA 0.081 54.032 54.000 -0.081 0.000 0.856 254 D CB -0.075 40.673 40.800 -0.086 0.000 0.922 254 D HN 0.354 nan 8.370 nan 0.000 0.518 255 H N 1.754 120.810 119.070 -0.024 0.000 3.286 255 H HA -0.031 4.521 4.556 -0.007 0.000 0.245 255 H C 1.353 176.704 175.328 0.040 0.000 0.932 255 H CA 0.375 56.423 56.048 0.001 0.000 1.407 255 H CB 0.371 30.145 29.762 0.020 0.000 1.540 255 H HN -0.126 nan 8.280 nan 0.000 0.516 256 K N 3.591 124.001 120.400 0.017 0.000 2.032 256 K HA -0.187 4.129 4.320 -0.007 0.000 0.209 256 K C 2.187 178.905 176.600 0.198 0.000 1.048 256 K CA 1.349 57.692 56.287 0.094 0.000 0.927 256 K CB 0.079 32.576 32.500 -0.005 0.000 0.712 256 K HN 0.597 nan 8.250 nan 0.000 0.441 257 R N 0.160 120.753 120.500 0.155 0.000 2.075 257 R HA -0.078 4.258 4.340 -0.007 0.000 0.232 257 R C 2.464 178.900 176.300 0.228 0.000 1.126 257 R CA 1.206 57.355 56.100 0.081 0.000 0.963 257 R CB -0.490 29.644 30.300 -0.277 0.000 0.858 257 R HN 0.284 nan 8.270 nan 0.000 0.435 258 c N -0.076 118.705 118.600 0.302 0.000 2.422 258 c HA -0.110 4.456 4.570 -0.007 0.000 0.279 258 c C 2.383 176.688 174.090 0.357 0.000 1.305 258 c CA 0.405 56.918 56.329 0.307 0.000 1.757 258 c CB -1.016 41.501 42.510 0.012 0.000 1.962 258 c HN 0.422 nan 8.230 nan 0.000 0.499 259 F N 1.789 121.860 119.950 0.200 0.000 2.128 259 F HA 0.058 4.581 4.527 -0.007 0.000 0.295 259 F C 2.346 178.276 175.800 0.217 0.000 1.100 259 F CA 1.415 59.528 58.000 0.188 0.000 1.260 259 F CB -0.546 38.529 39.000 0.125 0.000 1.009 259 F HN 0.133 nan 8.300 nan 0.000 0.476 260 A N -0.899 122.072 122.820 0.252 0.000 1.940 260 A HA -0.290 4.026 4.320 -0.007 0.000 0.219 260 A C 1.994 179.623 177.584 0.075 0.000 1.176 260 A CA 2.146 54.261 52.037 0.129 0.000 0.631 260 A CB -1.279 17.819 19.000 0.164 0.000 0.814 260 A HN 0.647 nan 8.150 nan 0.000 0.446 261 H N -2.429 116.686 119.070 0.075 0.000 2.403 261 H HA -0.116 4.436 4.556 -0.007 0.000 0.298 261 H C 1.764 177.080 175.328 -0.021 0.000 1.059 261 H CA 1.689 57.742 56.048 0.010 0.000 1.363 261 H CB -0.476 29.345 29.762 0.098 0.000 1.410 261 H HN 0.506 nan 8.280 nan 0.000 0.528 262 Y N 1.959 122.110 120.300 -0.248 0.000 2.114 262 Y HA -0.252 4.294 4.550 -0.007 0.000 0.282 262 Y C 2.044 177.729 175.900 -0.358 0.000 1.165 262 Y CA 2.193 60.102 58.100 -0.318 0.000 1.148 262 Y CB -0.217 38.076 38.460 -0.279 0.000 0.972 262 Y HN 0.160 nan 8.280 nan 0.000 0.504 263 K N -0.518 119.595 120.400 -0.479 0.000 2.097 263 K HA -0.252 4.064 4.320 -0.007 0.000 0.206 263 K C 2.143 178.525 176.600 -0.363 0.000 1.049 263 K CA 1.602 57.592 56.287 -0.496 0.000 0.933 263 K CB -0.223 32.059 32.500 -0.363 0.000 0.717 263 K HN 0.354 nan 8.250 nan 0.000 0.442 264 Q N 1.309 120.931 119.800 -0.297 0.000 2.016 264 Q HA -0.126 4.210 4.340 -0.007 0.000 0.200 264 Q C 1.994 177.858 176.000 -0.227 0.000 0.978 264 Q CA 1.829 57.497 55.803 -0.225 0.000 0.833 264 Q CB -0.136 28.491 28.738 -0.184 0.000 0.895 264 Q HN 0.176 nan 8.270 nan 0.000 0.427 265 V N -0.062 119.652 119.914 -0.335 0.000 2.358 265 V HA -0.189 3.927 4.120 -0.007 0.000 0.246 265 V C 2.383 178.361 176.094 -0.193 0.000 1.047 265 V CA 2.111 64.310 62.300 -0.168 0.000 1.035 265 V CB -1.000 30.724 31.823 -0.165 0.000 0.658 265 V HN 0.309 nan 8.190 nan 0.000 0.452 266 K N 0.673 120.867 120.400 -0.343 0.000 2.020 266 K HA -0.259 4.057 4.320 -0.007 0.000 0.212 266 K C 2.360 178.809 176.600 -0.251 0.000 1.050 266 K CA 2.194 58.264 56.287 -0.362 0.000 0.929 266 K CB -0.188 31.911 32.500 -0.667 0.000 0.714 266 K HN 0.496 nan 8.250 nan 0.000 0.443 267 K N 0.620 120.871 120.400 -0.248 0.000 2.002 267 K HA -0.119 4.197 4.320 -0.007 0.000 0.209 267 K C 2.110 178.605 176.600 -0.175 0.000 1.048 267 K CA 1.144 57.318 56.287 -0.188 0.000 0.930 267 K CB -0.245 32.155 32.500 -0.167 0.000 0.714 267 K HN 0.175 nan 8.250 nan 0.000 0.438 268 L N 1.988 123.106 121.223 -0.174 0.000 2.079 268 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 268 L C 2.031 178.746 176.870 -0.258 0.000 1.081 268 L CA 1.676 56.387 54.840 -0.214 0.000 0.752 268 L CB -0.668 41.259 42.059 -0.221 0.000 0.896 268 L HN 0.405 nan 8.230 nan 0.000 0.433 269 N N 0.084 118.669 118.700 -0.191 0.000 2.250 269 N HA -0.188 4.548 4.740 -0.007 0.000 0.181 269 N C 1.740 177.162 175.510 -0.146 0.000 1.017 269 N CA 0.839 53.795 53.050 -0.157 0.000 0.866 269 N CB 0.156 38.640 38.487 -0.005 0.000 0.985 269 N HN 0.387 nan 8.380 nan 0.000 0.429 270 K N 0.306 120.621 120.400 -0.141 0.000 2.057 270 K HA -0.089 4.227 4.320 -0.007 0.000 0.207 270 K C 2.016 178.523 176.600 -0.156 0.000 1.049 270 K CA 0.716 56.927 56.287 -0.126 0.000 0.931 270 K CB -0.037 32.391 32.500 -0.120 0.000 0.714 270 K HN 0.070 nan 8.250 nan 0.000 0.440 271 L N 1.231 122.342 121.223 -0.187 0.000 2.013 271 L HA -0.197 4.138 4.340 -0.007 0.000 0.212 271 L C 2.153 178.839 176.870 -0.307 0.000 1.073 271 L CA 1.648 56.353 54.840 -0.224 0.000 0.753 271 L CB -0.682 41.248 42.059 -0.215 0.000 0.890 271 L HN 0.193 nan 8.230 nan 0.000 0.432 272 I N -1.086 119.291 120.570 -0.322 0.000 2.315 272 I HA -0.269 3.897 4.170 -0.007 0.000 0.248 272 I C 2.471 178.462 176.117 -0.211 0.000 1.117 272 I CA 0.996 62.090 61.300 -0.344 0.000 1.404 272 I CB -0.204 37.580 38.000 -0.359 0.000 1.071 272 I HN 0.325 nan 8.210 nan 0.000 0.419 273 E N 0.599 120.713 120.200 -0.144 0.000 2.106 273 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 273 E C 2.281 178.821 176.600 -0.100 0.000 0.984 273 E CA 1.305 57.660 56.400 -0.075 0.000 0.806 273 E CB 0.134 29.805 29.700 -0.048 0.000 0.750 273 E HN 0.274 nan 8.360 nan 0.000 0.458 274 S N -0.153 115.462 115.700 -0.141 0.000 2.356 274 S HA -0.156 4.310 4.470 -0.007 0.000 0.223 274 S C 1.948 176.450 174.600 -0.163 0.000 1.032 274 S CA 0.930 59.046 58.200 -0.139 0.000 1.005 274 S CB -0.266 62.846 63.200 -0.147 0.000 0.867 274 S HN 0.478 nan 8.310 nan 0.000 0.449 275 A N 1.775 124.434 122.820 -0.269 0.000 1.877 275 A HA -0.130 4.186 4.320 -0.007 0.000 0.216 275 A C 2.032 179.557 177.584 -0.099 0.000 1.186 275 A CA 1.385 53.234 52.037 -0.313 0.000 0.620 275 A CB -0.526 17.923 19.000 -0.917 0.000 0.822 275 A HN 0.340 nan 8.150 nan 0.000 0.443 276 E N -0.443 119.726 120.200 -0.051 0.000 2.153 276 E HA -0.190 4.156 4.350 -0.007 0.000 0.194 276 E C 1.890 178.492 176.600 0.004 0.000 0.988 276 E CA 1.323 57.748 56.400 0.042 0.000 0.811 276 E CB -0.289 29.448 29.700 0.062 0.000 0.746 276 E HN 0.873 nan 8.360 nan 0.000 0.466 277 E N 0.601 120.781 120.200 -0.035 0.000 2.072 277 E HA -0.122 4.224 4.350 -0.007 0.000 0.191 277 E C 2.212 178.774 176.600 -0.063 0.000 0.985 277 E CA 0.575 56.949 56.400 -0.043 0.000 0.801 277 E CB -0.033 29.635 29.700 -0.052 0.000 0.750 277 E HN 0.145 nan 8.360 nan 0.000 0.452 278 L N 0.789 121.963 121.223 -0.081 0.000 2.046 278 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 278 L C 2.747 179.524 176.870 -0.155 0.000 1.077 278 L CA 1.156 55.928 54.840 -0.113 0.000 0.747 278 L CB -0.645 41.346 42.059 -0.112 0.000 0.896 278 L HN 0.373 nan 8.230 nan 0.000 0.432 279 I N -1.300 119.225 120.570 -0.075 0.000 2.493 279 I HA -0.214 3.952 4.170 -0.007 0.000 0.254 279 I C 2.637 178.713 176.117 -0.068 0.000 1.160 279 I CA 1.325 62.586 61.300 -0.065 0.000 1.445 279 I CB -0.479 37.650 38.000 0.215 0.000 1.086 279 I HN 0.122 nan 8.210 nan 0.000 0.433 280 R N 0.738 121.218 120.500 -0.034 0.000 2.120 280 R HA -0.157 4.178 4.340 -0.007 0.000 0.234 280 R C 0.682 176.947 176.300 -0.059 0.000 1.123 280 R CA 1.860 57.950 56.100 -0.017 0.000 0.975 280 R CB -0.313 29.981 30.300 -0.010 0.000 0.866 280 R HN 0.437 nan 8.270 nan 0.000 0.446 281 D N -0.997 119.332 120.400 -0.117 0.000 2.342 281 D HA 0.145 4.781 4.640 -0.007 0.000 0.221 281 D C 0.742 176.920 176.300 -0.203 0.000 1.101 281 D CA 0.766 54.692 54.000 -0.123 0.000 0.837 281 D CB 0.732 41.469 40.800 -0.104 0.000 0.938 281 D HN 0.490 nan 8.370 nan 0.000 0.508 282 G N 1.763 110.339 108.800 -0.374 0.000 2.155 282 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.257 282 G HA3 -0.377 3.579 3.960 -0.007 0.000 0.257 282 G C 0.522 174.949 174.900 -0.789 0.000 0.983 282 G CA -0.286 44.418 45.100 -0.660 0.000 0.676 282 G HN 0.356 nan 8.290 nan 0.000 0.528 283 R N 0.132 120.287 120.500 -0.575 0.000 4.138 283 R HA 0.380 4.716 4.340 -0.007 0.000 0.206 283 R C 1.036 177.138 176.300 -0.330 0.000 1.667 283 R CA -0.355 55.541 56.100 -0.339 0.000 1.481 283 R CB -0.294 29.888 30.300 -0.196 0.000 1.388 283 R HN 0.547 nan 8.270 nan 0.000 0.776 284 Y N -0.254 120.005 120.300 -0.067 0.000 2.242 284 Y HA -0.253 4.293 4.550 -0.005 0.000 0.291 284 Y C 2.923 178.726 175.900 -0.161 0.000 1.137 284 Y CA 1.663 59.697 58.100 -0.110 0.000 1.181 284 Y CB -0.029 38.346 38.460 -0.141 0.000 0.989 284 Y HN 0.382 nan 8.280 nan 0.000 0.527 285 T N -1.937 112.610 114.554 -0.011 0.000 2.904 285 T HA -0.139 4.207 4.350 -0.007 0.000 0.267 285 T C 1.442 176.106 174.700 -0.060 0.000 1.059 285 T CA 1.595 63.652 62.100 -0.072 0.000 1.137 285 T CB -0.269 68.579 68.868 -0.034 0.000 0.879 285 T HN 0.179 nan 8.240 nan 0.000 0.467 286 D N 1.396 121.762 120.400 -0.057 0.000 2.149 286 D HA 0.129 4.764 4.640 -0.007 0.000 0.201 286 D C 2.465 178.729 176.300 -0.059 0.000 0.972 286 D CA 1.258 55.223 54.000 -0.058 0.000 0.835 286 D CB -0.532 40.227 40.800 -0.068 0.000 0.966 286 D HN 0.592 nan 8.370 nan 0.000 0.476 287 A N 0.553 123.341 122.820 -0.052 0.000 1.902 287 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 287 A C 2.359 179.978 177.584 0.059 0.000 1.181 287 A CA 2.001 54.036 52.037 -0.004 0.000 0.623 287 A CB -0.918 18.115 19.000 0.056 0.000 0.818 287 A HN 0.183 nan 8.150 nan 0.000 0.443 288 T N -0.290 114.268 114.554 0.006 0.000 2.622 288 T HA -0.203 4.143 4.350 -0.007 0.000 0.266 288 T C 2.281 177.003 174.700 0.036 0.000 1.047 288 T CA 2.054 64.148 62.100 -0.010 0.000 1.159 288 T CB -0.587 68.153 68.868 -0.212 0.000 0.863 288 T HN 0.612 nan 8.240 nan 0.000 0.422 289 S N 0.873 116.571 115.700 -0.003 0.000 2.381 289 S HA -0.260 4.206 4.470 -0.007 0.000 0.230 289 S C 2.133 176.725 174.600 -0.012 0.000 1.052 289 S CA 1.541 59.741 58.200 -0.001 0.000 1.068 289 S CB -0.338 62.852 63.200 -0.018 0.000 0.918 289 S HN 0.243 nan 8.310 nan 0.000 0.448 290 K N -0.129 120.242 120.400 -0.049 0.000 2.026 290 K HA -0.064 4.252 4.320 -0.007 0.000 0.208 290 K C 1.952 178.468 176.600 -0.141 0.000 1.048 290 K CA 1.772 57.983 56.287 -0.126 0.000 0.929 290 K CB -0.802 31.572 32.500 -0.210 0.000 0.713 290 K HN 0.642 nan 8.250 nan 0.000 0.439 291 Y N 1.010 121.294 120.300 -0.026 0.000 2.352 291 Y HA -0.184 4.362 4.550 -0.006 0.000 0.292 291 Y C 2.409 178.307 175.900 -0.003 0.000 1.136 291 Y CA 0.894 58.986 58.100 -0.013 0.000 1.227 291 Y CB 0.098 38.559 38.460 0.003 0.000 0.991 291 Y HN 0.183 nan 8.280 nan 0.000 0.545 292 E N 0.029 120.309 120.200 0.134 0.000 2.051 292 E HA -0.200 4.146 4.350 -0.007 0.000 0.192 292 E C 2.303 178.934 176.600 0.051 0.000 0.991 292 E CA 1.831 58.284 56.400 0.088 0.000 0.799 292 E CB -0.150 29.588 29.700 0.064 0.000 0.748 292 E HN 0.408 nan 8.360 nan 0.000 0.449 293 S N -0.787 114.921 115.700 0.013 0.000 2.436 293 S HA 0.010 4.476 4.470 -0.007 0.000 0.228 293 S C 1.225 175.810 174.600 -0.025 0.000 1.014 293 S CA 0.132 58.323 58.200 -0.014 0.000 0.950 293 S CB -0.292 62.884 63.200 -0.040 0.000 0.784 293 S HN 0.009 nan 8.310 nan 0.000 0.504 297 T N -0.395 114.150 114.554 -0.014 0.000 3.072 297 T HA 0.007 4.353 4.350 -0.007 0.000 0.266 297 T C 0.040 174.729 174.700 -0.018 0.000 1.127 297 T CA 1.349 63.433 62.100 -0.027 0.000 1.107 297 T CB 0.082 68.916 68.868 -0.056 0.000 0.910 297 T HN 0.064 nan 8.240 nan 0.000 0.513 298 E N 1.161 121.352 120.200 -0.016 0.000 2.923 298 E HA 0.353 4.699 4.350 -0.007 0.000 0.266 298 E C -2.347 174.295 176.600 0.070 0.000 1.157 298 E CA -1.981 54.429 56.400 0.017 0.000 0.795 298 E CB 1.578 31.208 29.700 -0.117 0.000 1.454 298 E HN 0.156 nan 8.360 nan 0.000 0.386 299 P HA 0.140 nan 4.420 nan 0.000 0.239 299 P C 0.738 178.092 177.300 0.089 0.000 1.188 299 P CA 0.261 63.407 63.100 0.077 0.000 0.794 299 P CB 0.719 32.453 31.700 0.057 0.000 0.937 300 S N -0.282 115.483 115.700 0.109 0.000 2.362 300 S HA 0.019 4.485 4.470 -0.007 0.000 0.221 300 S C 1.007 175.680 174.600 0.121 0.000 1.032 300 S CA 0.394 58.659 58.200 0.109 0.000 0.973 300 S CB -0.604 62.667 63.200 0.119 0.000 0.849 300 S HN -0.058 nan 8.310 nan 0.000 0.465 301 V N 2.990 123.009 119.914 0.175 0.000 2.397 301 V HA 0.254 4.370 4.120 -0.007 0.000 0.262 301 V C 1.377 177.535 176.094 0.107 0.000 1.047 301 V CA -0.134 62.266 62.300 0.166 0.000 1.003 301 V CB 0.059 32.044 31.823 0.270 0.000 1.037 301 V HN 0.436 nan 8.190 nan 0.000 0.480 302 A N 4.091 126.934 122.820 0.039 0.000 1.958 302 A HA -0.224 4.092 4.320 -0.007 0.000 0.221 302 A C 2.140 179.700 177.584 -0.041 0.000 1.178 302 A CA 2.039 54.081 52.037 0.008 0.000 0.642 302 A CB -0.357 18.640 19.000 -0.004 0.000 0.816 302 A HN 0.875 nan 8.150 nan 0.000 0.453 303 E N -0.875 119.244 120.200 -0.135 0.000 2.160 303 E HA -0.198 4.147 4.350 -0.007 0.000 0.195 303 E C 1.500 177.928 176.600 -0.286 0.000 0.991 303 E CA 1.693 57.939 56.400 -0.256 0.000 0.810 303 E CB -0.487 28.971 29.700 -0.404 0.000 0.742 303 E HN 0.783 nan 8.360 nan 0.000 0.466 304 Y N -0.457 119.824 120.300 -0.031 0.000 2.337 304 Y HA -0.083 4.463 4.550 -0.007 0.000 0.293 304 Y C 2.671 178.570 175.900 -0.003 0.000 1.123 304 Y CA 1.368 59.455 58.100 -0.021 0.000 1.201 304 Y CB -0.429 38.002 38.460 -0.048 0.000 1.011 304 Y HN 0.240 nan 8.280 nan 0.000 0.545 305 T N -2.548 112.077 114.554 0.118 0.000 2.770 305 T HA -0.126 4.220 4.350 -0.007 0.000 0.263 305 T C 1.925 176.633 174.700 0.015 0.000 1.039 305 T CA 1.386 63.528 62.100 0.069 0.000 1.142 305 T CB -1.015 67.888 68.868 0.057 0.000 0.868 305 T HN 0.076 nan 8.240 nan 0.000 0.435 306 V N 1.692 121.598 119.914 -0.014 0.000 2.287 306 V HA -0.117 3.999 4.120 -0.007 0.000 0.248 306 V C 3.063 179.118 176.094 -0.065 0.000 1.053 306 V CA 2.171 64.447 62.300 -0.041 0.000 1.027 306 V CB -0.849 30.943 31.823 -0.052 0.000 0.646 306 V HN 0.357 nan 8.190 nan 0.000 0.447 307 R N 0.240 120.696 120.500 -0.073 0.000 2.092 307 R HA -0.067 4.269 4.340 -0.007 0.000 0.231 307 R C 2.566 178.758 176.300 -0.181 0.000 1.119 307 R CA 1.574 57.616 56.100 -0.096 0.000 0.970 307 R CB -0.609 29.655 30.300 -0.061 0.000 0.864 307 R HN 0.508 nan 8.270 nan 0.000 0.440 308 S N 0.234 115.849 115.700 -0.142 0.000 2.368 308 S HA -0.099 4.367 4.470 -0.007 0.000 0.225 308 S C 1.639 176.072 174.600 -0.278 0.000 1.030 308 S CA 1.213 59.231 58.200 -0.305 0.000 0.999 308 S CB -0.109 63.121 63.200 0.049 0.000 0.844 308 S HN 0.301 nan 8.310 nan 0.000 0.459 309 K N 0.993 121.325 120.400 -0.114 0.000 2.057 309 K HA -0.140 4.176 4.320 -0.007 0.000 0.207 309 K C 2.311 178.861 176.600 -0.083 0.000 1.049 309 K CA 1.243 57.493 56.287 -0.062 0.000 0.931 309 K CB -0.170 32.314 32.500 -0.026 0.000 0.714 309 K HN 0.415 nan 8.250 nan 0.000 0.440 310 E N 0.651 120.783 120.200 -0.112 0.000 2.058 310 E HA -0.233 4.113 4.350 -0.007 0.000 0.194 310 E C 1.969 178.504 176.600 -0.107 0.000 0.997 310 E CA 1.167 57.508 56.400 -0.098 0.000 0.801 310 E CB 0.206 29.845 29.700 -0.102 0.000 0.746 310 E HN 0.108 nan 8.360 nan 0.000 0.450 311 R N 0.225 120.580 120.500 -0.242 0.000 2.115 311 R HA -0.050 4.286 4.340 -0.007 0.000 0.230 311 R C 2.400 178.648 176.300 -0.086 0.000 1.111 311 R CA 0.713 56.671 56.100 -0.237 0.000 0.976 311 R CB -0.696 29.227 30.300 -0.629 0.000 0.870 311 R HN 0.388 nan 8.270 nan 0.000 0.445 312 I N 0.243 120.742 120.570 -0.117 0.000 2.252 312 I HA -0.314 3.852 4.170 -0.007 0.000 0.245 312 I C 2.742 178.924 176.117 0.108 0.000 1.102 312 I CA 1.105 62.415 61.300 0.016 0.000 1.385 312 I CB -0.390 37.653 38.000 0.072 0.000 1.064 312 I HN 0.204 nan 8.210 nan 0.000 0.414 313 c N 0.561 119.214 118.600 0.088 0.000 2.401 313 c HA -0.303 4.263 4.570 -0.007 0.000 0.276 313 c C 2.880 177.015 174.090 0.076 0.000 1.233 313 c CA 1.916 58.298 56.329 0.087 0.000 1.753 313 c CB -1.158 41.364 42.510 0.021 0.000 2.029 313 c HN 0.591 nan 8.230 nan 0.000 0.478 314 H N -0.301 118.750 119.070 -0.033 0.000 2.321 314 H HA -0.097 4.455 4.556 -0.007 0.000 0.300 314 H C 2.304 177.580 175.328 -0.086 0.000 1.087 314 H CA 2.603 58.622 56.048 -0.048 0.000 1.319 314 H CB -0.757 28.991 29.762 -0.022 0.000 1.379 314 H HN 0.600 nan 8.280 nan 0.000 0.501 315 C N -0.151 119.122 119.300 -0.046 0.000 2.413 315 C HA -0.152 4.303 4.460 -0.007 0.000 0.277 315 C C 2.642 177.430 174.990 -0.337 0.000 1.228 315 C CA 1.179 60.104 59.018 -0.156 0.000 1.731 315 C CB -1.469 26.218 27.740 -0.087 0.000 2.042 315 C HN 0.537 nan 8.230 nan 0.000 0.468 316 F N 0.909 120.782 119.950 -0.129 0.000 2.126 316 F HA -0.160 4.364 4.527 -0.006 0.000 0.299 316 F C 2.798 178.465 175.800 -0.221 0.000 1.096 316 F CA 1.878 59.794 58.000 -0.141 0.000 1.255 316 F CB -1.126 37.819 39.000 -0.091 0.000 0.997 316 F HN 0.170 nan 8.300 nan 0.000 0.479 317 S N -0.104 115.549 115.700 -0.078 0.000 2.359 317 S HA -0.201 4.264 4.470 -0.007 0.000 0.223 317 S C 2.265 176.687 174.600 -0.297 0.000 1.039 317 S CA 1.410 59.504 58.200 -0.176 0.000 1.042 317 S CB -0.181 62.909 63.200 -0.183 0.000 0.915 317 S HN 0.148 nan 8.310 nan 0.000 0.439 318 K N 0.723 120.788 120.400 -0.559 0.000 2.288 318 K HA 0.027 4.343 4.320 -0.007 0.000 0.201 318 K C 1.218 177.398 176.600 -0.699 0.000 1.048 318 K CA 0.811 56.659 56.287 -0.732 0.000 0.956 318 K CB -0.654 31.127 32.500 -1.198 0.000 0.746 318 K HN 0.384 nan 8.250 nan 0.000 0.461 319 D N 1.471 121.501 120.400 -0.616 0.000 2.324 319 D HA -0.036 4.600 4.640 -0.007 0.000 0.235 319 D C -0.630 175.612 176.300 -0.096 0.000 1.095 319 D CA 0.060 53.912 54.000 -0.247 0.000 0.871 319 D CB -0.085 40.645 40.800 -0.116 0.000 0.906 319 D HN 0.101 nan 8.370 nan 0.000 0.522 320 E N 0.251 120.377 120.200 -0.123 0.000 2.183 320 E HA -0.259 4.086 4.350 -0.007 0.000 0.196 320 E C -0.449 176.144 176.600 -0.012 0.000 1.364 320 E CA 0.499 56.864 56.400 -0.059 0.000 0.700 320 E CB -0.867 28.811 29.700 -0.038 0.000 1.106 320 E HN 0.367 nan 8.360 nan 0.000 0.347 321 K N 0.351 120.762 120.400 0.017 0.000 2.682 321 K HA 0.142 4.458 4.320 -0.007 0.000 0.189 321 K C -1.714 174.878 176.600 -0.013 0.000 1.062 321 K CA -1.548 54.769 56.287 0.051 0.000 0.997 321 K CB 1.156 33.771 32.500 0.192 0.000 1.405 321 K HN 0.019 nan 8.250 nan 0.000 0.588 322 P HA -0.171 nan 4.420 nan 0.000 0.216 322 P C 1.394 178.625 177.300 -0.115 0.000 1.153 322 P CA 0.972 64.022 63.100 -0.083 0.000 0.848 322 P CB 0.261 31.924 31.700 -0.062 0.000 0.787 323 V N 0.946 120.797 119.914 -0.105 0.000 2.255 323 V HA -0.246 3.870 4.120 -0.007 0.000 0.247 323 V C 2.536 178.516 176.094 -0.190 0.000 1.051 323 V CA 2.381 64.609 62.300 -0.120 0.000 1.018 323 V CB -1.577 30.188 31.823 -0.098 0.000 0.641 323 V HN 0.100 nan 8.190 nan 0.000 0.445 324 E N 0.621 120.646 120.200 -0.291 0.000 2.106 324 E HA -0.090 4.256 4.350 -0.007 0.000 0.192 324 E C 2.242 178.587 176.600 -0.423 0.000 0.984 324 E CA 1.308 57.401 56.400 -0.512 0.000 0.806 324 E CB -0.645 28.407 29.700 -1.080 0.000 0.750 324 E HN 0.575 nan 8.360 nan 0.000 0.458 325 A N 1.340 124.000 122.820 -0.266 0.000 1.865 325 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 325 A C 2.363 179.839 177.584 -0.180 0.000 1.191 325 A CA 1.866 53.821 52.037 -0.137 0.000 0.623 325 A CB -0.937 18.003 19.000 -0.098 0.000 0.826 325 A HN 0.432 nan 8.150 nan 0.000 0.444 326 I N -2.184 118.255 120.570 -0.219 0.000 2.394 326 I HA -0.179 3.986 4.170 -0.007 0.000 0.251 326 I C 2.212 178.237 176.117 -0.154 0.000 1.136 326 I CA 1.519 62.673 61.300 -0.244 0.000 1.425 326 I CB -0.271 37.567 38.000 -0.269 0.000 1.079 326 I HN 0.162 nan 8.210 nan 0.000 0.425 327 R N 1.440 121.854 120.500 -0.144 0.000 2.070 327 R HA -0.082 4.254 4.340 -0.007 0.000 0.233 327 R C 2.467 178.711 176.300 -0.093 0.000 1.137 327 R CA 2.085 58.118 56.100 -0.111 0.000 0.945 327 R CB -0.683 29.540 30.300 -0.129 0.000 0.845 327 R HN 0.565 nan 8.270 nan 0.000 0.430 328 I N -0.899 119.609 120.570 -0.103 0.000 2.852 328 I HA -0.062 4.104 4.170 -0.007 0.000 0.264 328 I C 1.739 177.828 176.117 -0.046 0.000 1.179 328 I CA 1.098 62.363 61.300 -0.057 0.000 1.480 328 I CB -0.935 37.051 38.000 -0.023 0.000 1.111 328 I HN 0.055 nan 8.210 nan 0.000 0.441 329 c N 1.638 120.198 118.600 -0.067 0.000 2.422 329 c HA -0.064 4.502 4.570 -0.007 0.000 0.279 329 c C 3.131 177.181 174.090 -0.066 0.000 1.305 329 c CA 1.356 57.643 56.329 -0.071 0.000 1.757 329 c CB -1.288 41.156 42.510 -0.110 0.000 1.962 329 c HN 0.604 nan 8.230 nan 0.000 0.499 330 S N 0.707 116.366 115.700 -0.068 0.000 2.368 330 S HA -0.172 4.294 4.470 -0.007 0.000 0.225 330 S C 1.711 176.293 174.600 -0.030 0.000 1.030 330 S CA 1.371 59.547 58.200 -0.041 0.000 0.999 330 S CB -0.321 62.860 63.200 -0.032 0.000 0.844 330 S HN 0.699 nan 8.310 nan 0.000 0.459 331 E N 0.692 120.872 120.200 -0.032 0.000 2.038 331 E HA -0.145 4.201 4.350 -0.007 0.000 0.195 331 E C 2.164 178.750 176.600 -0.023 0.000 1.000 331 E CA 1.492 57.877 56.400 -0.024 0.000 0.803 331 E CB -0.404 29.283 29.700 -0.022 0.000 0.750 331 E HN 0.258 nan 8.360 nan 0.000 0.448 332 V N 1.536 121.434 119.914 -0.027 0.000 2.282 332 V HA -0.285 3.831 4.120 -0.007 0.000 0.249 332 V C 2.366 178.443 176.094 -0.029 0.000 1.057 332 V CA 1.693 63.975 62.300 -0.030 0.000 1.032 332 V CB -0.506 31.295 31.823 -0.037 0.000 0.645 332 V HN 0.264 nan 8.190 nan 0.000 0.447 333 L N -0.954 120.252 121.223 -0.028 0.000 2.201 333 L HA -0.075 4.260 4.340 -0.007 0.000 0.212 333 L C 1.817 178.678 176.870 -0.015 0.000 1.105 333 L CA 0.645 55.472 54.840 -0.022 0.000 0.775 333 L CB -0.355 41.692 42.059 -0.020 0.000 0.913 333 L HN 0.403 nan 8.230 nan 0.000 0.440 337 P HA -0.159 nan 4.420 nan 0.000 0.222 337 P C 0.330 177.628 177.300 -0.003 0.000 1.142 337 P CA 1.105 64.202 63.100 -0.006 0.000 0.788 337 P CB 0.381 32.081 31.700 0.000 0.000 0.767 338 D N -1.535 118.857 120.400 -0.013 0.000 2.369 338 D HA -0.001 4.635 4.640 -0.007 0.000 0.211 338 D C 0.566 176.856 176.300 -0.016 0.000 1.077 338 D CA -0.072 53.922 54.000 -0.010 0.000 0.842 338 D CB -0.462 40.317 40.800 -0.035 0.000 0.947 338 D HN 0.080 nan 8.370 nan 0.000 0.509 339 N N 1.882 120.568 118.700 -0.023 0.000 2.411 339 N HA -0.071 4.665 4.740 -0.007 0.000 0.282 339 N C 1.377 176.876 175.510 -0.019 0.000 1.322 339 N CA 0.082 53.115 53.050 -0.027 0.000 0.943 339 N CB 0.928 39.394 38.487 -0.035 0.000 1.266 339 N HN -0.173 nan 8.380 nan 0.000 0.486 340 V N 4.045 123.953 119.914 -0.010 0.000 2.287 340 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 340 V C 2.029 178.121 176.094 -0.004 0.000 1.053 340 V CA 1.504 63.807 62.300 0.005 0.000 1.027 340 V CB -0.449 31.387 31.823 0.021 0.000 0.646 340 V HN 0.649 nan 8.190 nan 0.000 0.447 341 N N 0.728 119.419 118.700 -0.015 0.000 2.104 341 N HA -0.161 4.575 4.740 -0.007 0.000 0.190 341 N C 1.896 177.396 175.510 -0.017 0.000 1.024 341 N CA 1.855 54.895 53.050 -0.017 0.000 0.853 341 N CB -0.578 37.880 38.487 -0.048 0.000 1.008 341 N HN 0.519 nan 8.380 nan 0.000 0.424 342 A N 1.159 123.960 122.820 -0.032 0.000 1.930 342 A HA -0.026 4.290 4.320 -0.007 0.000 0.217 342 A C 2.441 179.982 177.584 -0.073 0.000 1.175 342 A CA 0.812 52.822 52.037 -0.045 0.000 0.627 342 A CB -0.670 18.303 19.000 -0.044 0.000 0.815 342 A HN 0.194 nan 8.150 nan 0.000 0.443 343 L N -0.775 120.407 121.223 -0.068 0.000 2.017 343 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 343 L C 2.620 179.371 176.870 -0.198 0.000 1.073 343 L CA 1.894 56.673 54.840 -0.101 0.000 0.745 343 L CB -0.428 41.596 42.059 -0.058 0.000 0.894 343 L HN 0.323 nan 8.230 nan 0.000 0.432 344 K N -0.286 120.017 120.400 -0.161 0.000 2.057 344 K HA -0.175 4.141 4.320 -0.007 0.000 0.207 344 K C 1.758 178.250 176.600 -0.181 0.000 1.049 344 K CA 1.573 57.731 56.287 -0.215 0.000 0.931 344 K CB -0.138 32.369 32.500 0.011 0.000 0.714 344 K HN 0.261 nan 8.250 nan 0.000 0.440 345 D N 0.011 120.356 120.400 -0.093 0.000 2.149 345 D HA -0.111 4.525 4.640 -0.007 0.000 0.201 345 D C 1.892 178.091 176.300 -0.168 0.000 0.972 345 D CA 0.877 54.830 54.000 -0.079 0.000 0.835 345 D CB -0.037 40.764 40.800 0.000 0.000 0.966 345 D HN 0.120 nan 8.370 nan 0.000 0.476 346 R N 0.753 121.123 120.500 -0.216 0.000 2.081 346 R HA -0.095 4.241 4.340 -0.007 0.000 0.235 346 R C 2.139 178.179 176.300 -0.432 0.000 1.131 346 R CA 1.386 57.268 56.100 -0.363 0.000 0.960 346 R CB -0.139 29.954 30.300 -0.345 0.000 0.856 346 R HN 0.079 nan 8.270 nan 0.000 0.436 347 A N 1.210 123.846 122.820 -0.307 0.000 1.849 347 A HA -0.267 4.049 4.320 -0.007 0.000 0.217 347 A C 1.955 179.474 177.584 -0.109 0.000 1.202 347 A CA 1.966 53.859 52.037 -0.240 0.000 0.629 347 A CB -0.833 17.689 19.000 -0.797 0.000 0.834 347 A HN 0.535 nan 8.150 nan 0.000 0.447 348 E N -0.754 119.379 120.200 -0.112 0.000 2.147 348 E HA -0.216 4.130 4.350 -0.007 0.000 0.199 348 E C 2.208 178.781 176.600 -0.046 0.000 1.005 348 E CA 1.077 57.472 56.400 -0.009 0.000 0.810 348 E CB -0.271 29.424 29.700 -0.009 0.000 0.736 348 E HN 0.647 nan 8.360 nan 0.000 0.460 349 A N 0.012 122.749 122.820 -0.139 0.000 1.968 349 A HA -0.130 4.186 4.320 -0.007 0.000 0.217 349 A C 1.766 179.287 177.584 -0.105 0.000 1.169 349 A CA 0.820 52.762 52.037 -0.158 0.000 0.638 349 A CB -0.625 18.227 19.000 -0.246 0.000 0.812 349 A HN 0.331 nan 8.150 nan 0.000 0.446 350 Y N -0.015 120.240 120.300 -0.076 0.000 2.224 350 Y HA -0.163 4.390 4.550 0.007 0.000 0.289 350 Y C 2.192 178.013 175.900 -0.131 0.000 1.146 350 Y CA 0.860 58.903 58.100 -0.094 0.000 1.182 350 Y CB -0.189 38.223 38.460 -0.079 0.000 0.983 350 Y HN 0.203 nan 8.280 nan 0.000 0.524 351 L N -0.434 120.838 121.223 0.081 0.000 2.093 351 L HA -0.241 4.095 4.340 -0.007 0.000 0.208 351 L C 2.112 178.957 176.870 -0.042 0.000 1.085 351 L CA 1.161 56.009 54.840 0.012 0.000 0.755 351 L CB -0.511 41.630 42.059 0.137 0.000 0.904 351 L HN 0.289 nan 8.230 nan 0.000 0.435 352 I N -0.435 120.127 120.570 -0.014 0.000 2.179 352 I HA -0.241 3.925 4.170 -0.007 0.000 0.242 352 I C 2.104 178.190 176.117 -0.051 0.000 1.088 352 I CA 1.105 62.392 61.300 -0.022 0.000 1.357 352 I CB -0.358 37.630 38.000 -0.020 0.000 1.051 352 I HN 0.233 nan 8.210 nan 0.000 0.409 353 E N 1.170 121.338 120.200 -0.052 0.000 2.516 353 E HA -0.015 4.331 4.350 -0.007 0.000 0.199 353 E C 0.179 176.682 176.600 -0.160 0.000 1.069 353 E CA 0.187 56.550 56.400 -0.062 0.000 0.876 353 E CB -0.369 29.334 29.700 0.007 0.000 0.843 353 E HN 0.495 nan 8.360 nan 0.000 0.530 357 D N 1.510 121.958 120.400 0.080 0.000 2.123 357 D HA -0.142 4.494 4.640 -0.007 0.000 0.196 357 D C 1.510 177.772 176.300 -0.062 0.000 0.992 357 D CA 2.079 56.084 54.000 0.010 0.000 0.833 357 D CB 0.047 40.834 40.800 -0.021 0.000 0.954 357 D HN 0.425 nan 8.370 nan 0.000 0.455 358 E N -0.037 120.031 120.200 -0.221 0.000 2.152 358 E HA 0.040 4.386 4.350 -0.007 0.000 0.192 358 E C 1.958 178.468 176.600 -0.150 0.000 0.983 358 E CA 0.897 57.053 56.400 -0.408 0.000 0.818 358 E CB -0.143 28.855 29.700 -1.171 0.000 0.758 358 E HN 0.242 nan 8.360 nan 0.000 0.467 359 A N 1.628 124.451 122.820 0.005 0.000 1.873 359 A HA -0.148 4.168 4.320 -0.007 0.000 0.215 359 A C 2.246 179.965 177.584 0.224 0.000 1.186 359 A CA 1.448 53.615 52.037 0.216 0.000 0.616 359 A CB -0.781 18.376 19.000 0.262 0.000 0.823 359 A HN 0.405 nan 8.150 nan 0.000 0.442 360 I N -1.822 118.875 120.570 0.211 0.000 2.315 360 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 360 I C 2.182 178.397 176.117 0.165 0.000 1.117 360 I CA 2.433 63.869 61.300 0.227 0.000 1.404 360 I CB -1.198 36.891 38.000 0.147 0.000 1.071 360 I HN 0.521 nan 8.210 nan 0.000 0.419 361 Q N 0.988 120.843 119.800 0.093 0.000 2.124 361 Q HA -0.247 4.089 4.340 -0.007 0.000 0.202 361 Q C 1.749 177.792 176.000 0.071 0.000 0.977 361 Q CA 2.220 58.060 55.803 0.062 0.000 0.850 361 Q CB 0.001 28.750 28.738 0.018 0.000 0.901 361 Q HN 0.539 nan 8.270 nan 0.000 0.429 362 D N -0.903 119.540 120.400 0.072 0.000 2.149 362 D HA -0.108 4.528 4.640 -0.007 0.000 0.201 362 D C 1.480 177.780 176.300 -0.000 0.000 0.972 362 D CA 0.916 54.931 54.000 0.025 0.000 0.835 362 D CB -0.227 40.578 40.800 0.009 0.000 0.966 362 D HN 0.366 nan 8.370 nan 0.000 0.476 363 Y N 1.189 121.532 120.300 0.072 0.000 2.200 363 Y HA -0.120 4.425 4.550 -0.009 0.000 0.290 363 Y C 2.419 178.345 175.900 0.043 0.000 1.137 363 Y CA 0.974 59.107 58.100 0.055 0.000 1.163 363 Y CB 0.092 38.584 38.460 0.054 0.000 0.988 363 Y HN -0.011 nan 8.280 nan 0.000 0.518 364 E N -0.136 120.181 120.200 0.195 0.000 2.110 364 E HA -0.242 4.104 4.350 -0.007 0.000 0.193 364 E C 2.338 178.989 176.600 0.086 0.000 0.988 364 E CA 0.974 57.442 56.400 0.114 0.000 0.804 364 E CB -0.224 29.525 29.700 0.082 0.000 0.745 364 E HN 0.480 nan 8.360 nan 0.000 0.458 365 A N 1.141 124.009 122.820 0.079 0.000 1.902 365 A HA -0.108 4.207 4.320 -0.007 0.000 0.217 365 A C 2.339 179.971 177.584 0.080 0.000 1.181 365 A CA 1.655 53.732 52.037 0.067 0.000 0.623 365 A CB -0.587 18.444 19.000 0.052 0.000 0.818 365 A HN 0.307 nan 8.150 nan 0.000 0.443 366 A N -1.045 121.826 122.820 0.085 0.000 1.898 366 A HA -0.182 4.134 4.320 -0.007 0.000 0.216 366 A C 2.171 179.818 177.584 0.106 0.000 1.181 366 A CA 1.650 53.742 52.037 0.092 0.000 0.620 366 A CB -0.533 18.525 19.000 0.096 0.000 0.819 366 A HN 0.619 nan 8.150 nan 0.000 0.442 367 Q N -0.554 119.312 119.800 0.111 0.000 2.224 367 Q HA -0.197 4.139 4.340 -0.007 0.000 0.203 367 Q C 1.944 177.975 176.000 0.052 0.000 0.970 367 Q CA 1.363 57.216 55.803 0.083 0.000 0.865 367 Q CB -0.107 28.676 28.738 0.076 0.000 0.922 367 Q HN 0.808 nan 8.270 nan 0.000 0.445 368 E N -0.537 119.690 120.200 0.045 0.000 2.086 368 E HA -0.259 4.087 4.350 -0.007 0.000 0.200 368 E C 1.024 177.564 176.600 -0.100 0.000 1.012 368 E CA 1.678 58.065 56.400 -0.022 0.000 0.812 368 E CB 0.008 29.704 29.700 -0.007 0.000 0.743 368 E HN 0.521 nan 8.360 nan 0.000 0.453 369 H N -1.560 117.522 119.070 0.020 0.000 2.575 369 H HA 0.190 4.742 4.556 -0.007 0.000 0.267 369 H C -0.273 175.064 175.328 0.015 0.000 0.966 369 H CA 0.198 56.254 56.048 0.014 0.000 1.165 369 H CB 0.518 30.287 29.762 0.010 0.000 1.433 369 H HN 0.045 nan 8.280 nan 0.000 0.544 370 N N 0.536 119.300 118.700 0.106 0.000 2.735 370 N HA 0.016 4.752 4.740 -0.007 0.000 0.312 370 N C 0.503 176.040 175.510 0.045 0.000 1.843 370 N CA -0.078 53.016 53.050 0.073 0.000 0.945 370 N CB 0.703 39.234 38.487 0.073 0.000 1.299 370 N HN 0.119 nan 8.380 nan 0.000 0.489 371 E N 0.908 121.124 120.200 0.027 0.000 2.114 371 E HA -0.235 4.111 4.350 -0.007 0.000 0.199 371 E C 1.110 177.717 176.600 0.013 0.000 1.008 371 E CA 1.339 57.746 56.400 0.011 0.000 0.810 371 E CB 0.014 29.714 29.700 -0.001 0.000 0.739 371 E HN 0.646 nan 8.360 nan 0.000 0.456 372 N N 0.773 119.483 118.700 0.017 0.000 2.325 372 N HA -0.092 4.644 4.740 -0.007 0.000 0.182 372 N C 0.114 175.633 175.510 0.015 0.000 1.088 372 N CA 0.071 53.129 53.050 0.013 0.000 0.879 372 N CB -0.238 38.256 38.487 0.012 0.000 0.983 372 N HN -0.117 nan 8.380 nan 0.000 0.471 373 D N 1.562 121.976 120.400 0.023 0.000 2.451 373 D HA -0.094 4.541 4.640 -0.007 0.000 0.254 373 D C 0.950 177.261 176.300 0.019 0.000 1.204 373 D CA 0.258 54.274 54.000 0.026 0.000 0.896 373 D CB 0.772 41.596 40.800 0.040 0.000 1.136 373 D HN 0.234 nan 8.370 nan 0.000 0.499 374 Q N 2.970 122.778 119.800 0.014 0.000 2.224 374 Q HA -0.207 4.129 4.340 -0.007 0.000 0.203 374 Q C 1.539 177.541 176.000 0.003 0.000 0.970 374 Q CA 1.046 56.852 55.803 0.005 0.000 0.865 374 Q CB 0.203 28.944 28.738 0.005 0.000 0.922 374 Q HN 0.700 nan 8.270 nan 0.000 0.445 375 Q N -0.016 119.796 119.800 0.020 0.000 2.083 375 Q HA -0.100 4.236 4.340 -0.007 0.000 0.198 375 Q C 2.065 178.084 176.000 0.031 0.000 0.969 375 Q CA 0.924 56.745 55.803 0.031 0.000 0.838 375 Q CB 0.073 28.843 28.738 0.054 0.000 0.900 375 Q HN 0.444 nan 8.270 nan 0.000 0.436 376 I N 0.159 120.761 120.570 0.053 0.000 2.142 376 I HA -0.334 3.832 4.170 -0.007 0.000 0.240 376 I C 2.485 178.542 176.117 -0.100 0.000 1.078 376 I CA 1.213 62.554 61.300 0.068 0.000 1.343 376 I CB -0.330 37.744 38.000 0.124 0.000 1.046 376 I HN 0.182 nan 8.210 nan 0.000 0.405 377 R N 0.663 121.125 120.500 -0.063 0.000 2.112 377 R HA -0.245 4.091 4.340 -0.007 0.000 0.242 377 R C 2.230 178.441 176.300 -0.148 0.000 1.137 377 R CA 1.976 58.020 56.100 -0.093 0.000 0.944 377 R CB -0.490 29.781 30.300 -0.047 0.000 0.857 377 R HN 0.479 nan 8.270 nan 0.000 0.435 378 E N -0.813 119.317 120.200 -0.116 0.000 2.070 378 E HA -0.181 4.165 4.350 -0.007 0.000 0.197 378 E C 2.049 178.536 176.600 -0.188 0.000 1.004 378 E CA 1.302 57.636 56.400 -0.110 0.000 0.805 378 E CB -0.226 29.441 29.700 -0.055 0.000 0.744 378 E HN 0.525 nan 8.360 nan 0.000 0.451 379 G N 1.234 109.837 108.800 -0.328 0.000 2.394 379 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.215 379 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.215 379 G C 1.583 175.971 174.900 -0.853 0.000 1.165 379 G CA 0.490 45.253 45.100 -0.562 0.000 0.784 379 G HN 0.201 nan 8.290 nan 0.000 0.535 380 L N 0.201 120.829 121.223 -0.992 0.000 2.012 380 L HA -0.036 4.300 4.340 -0.007 0.000 0.210 380 L C 2.703 179.440 176.870 -0.222 0.000 1.073 380 L CA 2.087 56.609 54.840 -0.530 0.000 0.748 380 L CB -0.299 41.595 42.059 -0.274 0.000 0.891 380 L HN 0.291 nan 8.230 nan 0.000 0.431 381 E N -0.529 119.558 120.200 -0.187 0.000 2.204 381 E HA -0.243 4.103 4.350 -0.007 0.000 0.194 381 E C 2.045 178.594 176.600 -0.084 0.000 0.989 381 E CA 0.942 57.280 56.400 -0.104 0.000 0.824 381 E CB -0.033 29.617 29.700 -0.084 0.000 0.756 381 E HN 0.452 nan 8.360 nan 0.000 0.477 382 K N 0.860 121.199 120.400 -0.101 0.000 2.031 382 K HA -0.087 4.229 4.320 -0.007 0.000 0.205 382 K C 2.204 178.800 176.600 -0.007 0.000 1.049 382 K CA 1.015 57.274 56.287 -0.046 0.000 0.939 382 K CB -0.097 32.384 32.500 -0.032 0.000 0.717 382 K HN 0.065 nan 8.250 nan 0.000 0.438 383 A N 1.255 124.086 122.820 0.018 0.000 1.948 383 A HA -0.245 4.071 4.320 -0.007 0.000 0.220 383 A C 1.993 179.602 177.584 0.042 0.000 1.177 383 A CA 1.663 53.774 52.037 0.123 0.000 0.636 383 A CB -0.515 18.619 19.000 0.224 0.000 0.815 383 A HN 0.494 nan 8.150 nan 0.000 0.449 384 Q N -1.151 118.642 119.800 -0.011 0.000 2.123 384 Q HA -0.082 4.254 4.340 -0.007 0.000 0.199 384 Q C 2.389 178.337 176.000 -0.087 0.000 0.966 384 Q CA 1.207 56.983 55.803 -0.045 0.000 0.845 384 Q CB -0.098 28.618 28.738 -0.037 0.000 0.907 384 Q HN 0.628 nan 8.270 nan 0.000 0.439 385 R N 0.181 120.637 120.500 -0.074 0.000 2.075 385 R HA -0.080 4.256 4.340 -0.007 0.000 0.232 385 R C 2.256 178.479 176.300 -0.129 0.000 1.126 385 R CA 0.987 57.039 56.100 -0.081 0.000 0.963 385 R CB -0.210 30.059 30.300 -0.051 0.000 0.858 385 R HN 0.222 nan 8.270 nan 0.000 0.435 386 L N 0.712 121.850 121.223 -0.142 0.000 2.046 386 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 386 L C 2.521 178.996 176.870 -0.659 0.000 1.077 386 L CA 0.914 55.609 54.840 -0.242 0.000 0.747 386 L CB -0.490 41.552 42.059 -0.029 0.000 0.896 386 L HN 0.290 nan 8.230 nan 0.000 0.432 387 L N 0.327 121.096 121.223 -0.757 0.000 1.989 387 L HA -0.286 4.050 4.340 -0.007 0.000 0.211 387 L C 2.572 179.205 176.870 -0.395 0.000 1.071 387 L CA 2.045 56.417 54.840 -0.780 0.000 0.749 387 L CB -0.456 41.403 42.059 -0.334 0.000 0.890 387 L HN 0.310 nan 8.230 nan 0.000 0.431 388 K N -0.498 119.759 120.400 -0.238 0.000 2.044 388 K HA -0.264 4.052 4.320 -0.007 0.000 0.210 388 K C 2.078 178.599 176.600 -0.131 0.000 1.049 388 K CA 2.003 58.205 56.287 -0.143 0.000 0.927 388 K CB -0.184 32.257 32.500 -0.099 0.000 0.713 388 K HN 0.453 nan 8.250 nan 0.000 0.443 389 Q N 0.223 119.935 119.800 -0.147 0.000 2.014 389 Q HA -0.216 4.120 4.340 -0.007 0.000 0.207 389 Q C 2.270 178.219 176.000 -0.086 0.000 0.993 389 Q CA 2.422 58.165 55.803 -0.100 0.000 0.850 389 Q CB -0.202 28.483 28.738 -0.088 0.000 0.916 389 Q HN 0.423 nan 8.270 nan 0.000 0.417 390 S N -0.034 115.589 115.700 -0.129 0.000 2.419 390 S HA -0.222 4.244 4.470 -0.007 0.000 0.235 390 S C 1.657 176.237 174.600 -0.033 0.000 1.019 390 S CA 1.306 59.476 58.200 -0.049 0.000 0.982 390 S CB -0.209 62.990 63.200 -0.002 0.000 0.789 390 S HN 0.367 nan 8.310 nan 0.000 0.490 391 Q N 0.637 120.399 119.800 -0.064 0.000 2.451 391 Q HA 0.208 4.544 4.340 -0.007 0.000 0.206 391 Q C 0.555 176.539 176.000 -0.028 0.000 0.947 391 Q CA 0.240 56.020 55.803 -0.038 0.000 0.937 391 Q CB 0.050 28.759 28.738 -0.050 0.000 1.025 391 Q HN 0.577 nan 8.270 nan 0.000 0.511 392 K N 1.118 121.499 120.400 -0.031 0.000 2.350 392 K HA 0.082 4.398 4.320 -0.007 0.000 0.279 392 K C -0.316 176.277 176.600 -0.012 0.000 1.027 392 K CA 0.083 56.357 56.287 -0.022 0.000 0.969 392 K CB 0.571 33.057 32.500 -0.024 0.000 0.954 392 K HN -0.128 nan 8.250 nan 0.000 0.474 393 R N 0.000 120.494 120.500 -0.010 0.000 2.786 393 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 393 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 393 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535