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 2ppy_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVETKKQYLT VFKEDGIAEI HLHINKSNSY DLEFYKEFNA AIDDIRFDPD DATA SEQUENCE IKVVIVXSDV PKFFSAGADI NFLRSADPRF KTQFCLFCNE TLDKIARSPQ DATA SEQUENCE VYIACLEGHT VGGGLEXALA CDLRFXGDEA GKIGLPEVSL GVLAGTGGTQ DATA SEQUENCE RLARLIGYSR ALDXNITGET ITPQEALEIG LVNRVFPQAE TRERTREYAR DATA SEQUENCE KLANSATYAV SNIKLAIXNG KEXPLNVAIR YEGELQNLLF RSEDAKEGLS DATA SEQUENCE AFLEKRQPNW KGI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.639 177.584 0.091 0.000 1.274 3 A CA 0.000 52.087 52.037 0.084 0.000 0.836 3 A CB 0.000 19.037 19.000 0.062 0.000 0.831 4 V N 1.439 121.390 119.914 0.062 0.000 6.078 4 V HA -0.194 3.926 4.120 -0.001 0.000 0.301 4 V C 0.390 176.498 176.094 0.023 0.000 0.571 4 V CA 1.969 64.292 62.300 0.039 0.000 0.625 4 V CB -1.897 29.947 31.823 0.035 0.000 0.271 4 V HN 1.162 nan 8.190 nan 0.000 0.788 5 E N 0.408 120.604 120.200 -0.005 0.000 2.092 5 E HA 0.576 4.925 4.350 -0.001 0.000 0.271 5 E C 0.181 176.665 176.600 -0.193 0.000 0.919 5 E CA -0.194 56.111 56.400 -0.157 0.000 0.760 5 E CB 1.689 31.280 29.700 -0.181 0.000 1.106 5 E HN 0.641 nan 8.360 nan 0.000 0.408 6 T N 1.495 115.938 114.554 -0.186 0.000 2.738 6 T HA 0.306 4.656 4.350 -0.001 0.000 0.298 6 T C -0.074 174.537 174.700 -0.147 0.000 0.962 6 T CA -0.942 61.081 62.100 -0.128 0.000 0.972 6 T CB 0.826 69.649 68.868 -0.074 0.000 0.928 6 T HN 0.302 nan 8.240 nan 0.000 0.474 7 K N 2.927 123.256 120.400 -0.119 0.000 2.154 7 K HA 0.522 4.842 4.320 -0.001 0.000 0.264 7 K C 0.228 176.821 176.600 -0.012 0.000 1.008 7 K CA -0.720 55.527 56.287 -0.067 0.000 0.937 7 K CB 1.070 33.536 32.500 -0.057 0.000 1.002 7 K HN 0.584 nan 8.250 nan 0.000 0.469 8 K N 0.825 121.255 120.400 0.050 0.000 2.283 8 K HA 0.138 4.458 4.320 -0.001 0.000 0.257 8 K C 0.731 177.373 176.600 0.070 0.000 1.066 8 K CA -0.860 55.455 56.287 0.046 0.000 0.891 8 K CB 1.302 33.834 32.500 0.054 0.000 1.438 8 K HN 0.440 nan 8.250 nan 0.000 0.464 9 Q N 0.105 119.890 119.800 -0.024 0.000 1.975 9 Q HA -0.150 4.189 4.340 -0.001 0.000 0.205 9 Q C 0.816 176.716 176.000 -0.166 0.000 0.990 9 Q CA 2.136 57.810 55.803 -0.215 0.000 0.845 9 Q CB 0.018 28.468 28.738 -0.480 0.000 0.913 9 Q HN 0.498 nan 8.270 nan 0.000 0.420 10 Y N -0.812 119.611 120.300 0.205 0.000 2.485 10 Y HA 0.370 4.920 4.550 -0.001 0.000 0.260 10 Y C 0.234 176.109 175.900 -0.042 0.000 1.173 10 Y CA -0.321 57.904 58.100 0.208 0.000 1.252 10 Y CB 0.676 39.288 38.460 0.254 0.000 1.123 10 Y HN 0.080 nan 8.280 nan 0.000 0.524 11 L N -0.826 120.402 121.223 0.008 0.000 2.582 11 L HA 0.679 5.018 4.340 -0.001 0.000 0.257 11 L C -1.416 175.432 176.870 -0.037 0.000 0.974 11 L CA -0.382 54.325 54.840 -0.221 0.000 0.851 11 L CB 2.516 44.639 42.059 0.106 0.000 1.424 11 L HN -0.239 nan 8.230 nan 0.000 0.412 12 T N 2.346 116.903 114.554 0.005 0.000 2.886 12 T HA 0.577 4.926 4.350 -0.001 0.000 0.292 12 T C -1.166 173.504 174.700 -0.049 0.000 1.012 12 T CA -0.352 61.762 62.100 0.024 0.000 0.982 12 T CB 2.009 70.932 68.868 0.092 0.000 1.018 12 T HN 0.321 nan 8.240 nan 0.000 0.451 13 V N 4.048 123.848 119.914 -0.190 0.000 2.384 13 V HA 0.555 4.675 4.120 -0.001 0.000 0.287 13 V C -0.981 174.957 176.094 -0.260 0.000 1.020 13 V CA -0.779 61.456 62.300 -0.108 0.000 0.850 13 V CB 0.711 32.506 31.823 -0.047 0.000 0.987 13 V HN 0.775 nan 8.190 nan 0.000 0.436 14 F N 3.520 123.537 119.950 0.112 0.000 2.436 14 F HA 0.606 5.132 4.527 -0.001 0.000 0.340 14 F C 0.465 176.301 175.800 0.059 0.000 1.113 14 F CA -0.641 57.407 58.000 0.081 0.000 1.022 14 F CB 1.695 40.756 39.000 0.102 0.000 1.128 14 F HN 0.262 nan 8.300 nan 0.000 0.466 15 K N 2.908 123.428 120.400 0.201 0.000 2.376 15 K HA 0.533 4.853 4.320 -0.001 0.000 0.257 15 K C -1.138 175.528 176.600 0.110 0.000 0.939 15 K CA -0.797 55.562 56.287 0.120 0.000 0.809 15 K CB 2.625 35.166 32.500 0.067 0.000 1.121 15 K HN 0.686 nan 8.250 nan 0.000 0.425 16 E N 2.787 123.039 120.200 0.088 0.000 2.451 16 E HA 0.034 4.384 4.350 -0.001 0.000 0.295 16 E C -1.357 175.273 176.600 0.050 0.000 0.966 16 E CA -0.400 56.041 56.400 0.068 0.000 0.808 16 E CB 0.979 30.723 29.700 0.073 0.000 1.242 16 E HN 0.617 nan 8.360 nan 0.000 0.412 17 D N 3.148 123.573 120.400 0.041 0.000 2.689 17 D HA -0.207 4.432 4.640 -0.001 0.000 0.237 17 D C 0.696 177.016 176.300 0.033 0.000 1.148 17 D CA 1.755 55.776 54.000 0.036 0.000 0.656 17 D CB -1.347 39.474 40.800 0.035 0.000 1.050 17 D HN 1.041 nan 8.370 nan 0.000 0.426 18 G N -0.628 108.190 108.800 0.030 0.000 2.168 18 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.263 18 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.263 18 G C 0.358 175.267 174.900 0.015 0.000 0.977 18 G CA 0.559 45.671 45.100 0.021 0.000 0.659 18 G HN 0.582 nan 8.290 nan 0.000 0.533 19 I N 0.414 120.999 120.570 0.024 0.000 2.498 19 I HA 0.671 4.840 4.170 -0.001 0.000 0.290 19 I C 0.242 176.378 176.117 0.032 0.000 1.032 19 I CA -0.794 60.517 61.300 0.019 0.000 1.073 19 I CB 2.196 40.216 38.000 0.033 0.000 1.251 19 I HN 0.224 nan 8.210 nan 0.000 0.426 20 A N 5.325 128.146 122.820 0.002 0.000 2.318 20 A HA 0.669 4.988 4.320 -0.001 0.000 0.324 20 A C -0.687 176.920 177.584 0.039 0.000 1.170 20 A CA -0.506 51.548 52.037 0.028 0.000 0.810 20 A CB 0.897 19.883 19.000 -0.024 0.000 1.198 20 A HN 0.746 nan 8.150 nan 0.000 0.484 21 E N 2.139 122.434 120.200 0.160 0.000 2.155 21 E HA 0.384 4.733 4.350 -0.001 0.000 0.264 21 E C -1.173 175.587 176.600 0.268 0.000 0.886 21 E CA -0.236 56.277 56.400 0.188 0.000 0.752 21 E CB 1.728 31.607 29.700 0.297 0.000 1.133 21 E HN 0.614 nan 8.360 nan 0.000 0.414 22 I N 4.264 124.907 120.570 0.123 0.000 2.291 22 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 22 I C 0.107 176.299 176.117 0.124 0.000 1.050 22 I CA -0.381 61.018 61.300 0.165 0.000 1.245 22 I CB 0.232 38.340 38.000 0.180 0.000 1.405 22 I HN 0.374 nan 8.210 nan 0.000 0.478 23 H N 7.184 126.366 119.070 0.187 0.000 2.527 23 H HA 0.427 4.983 4.556 -0.001 0.000 0.321 23 H C -0.415 174.906 175.328 -0.012 0.000 1.087 23 H CA -0.539 55.605 56.048 0.160 0.000 1.337 23 H CB 1.774 31.732 29.762 0.327 0.000 1.440 23 H HN 0.377 nan 8.280 nan 0.000 0.490 24 L N 4.827 126.053 121.223 0.006 0.000 2.289 24 L HA 0.251 4.591 4.340 -0.001 0.000 0.285 24 L C 0.558 177.380 176.870 -0.080 0.000 1.049 24 L CA -0.427 54.324 54.840 -0.148 0.000 0.804 24 L CB 0.707 42.589 42.059 -0.296 0.000 1.195 24 L HN 0.697 nan 8.230 nan 0.000 0.428 25 H N 2.917 122.030 119.070 0.071 0.000 2.696 25 H HA 0.280 4.836 4.556 -0.001 0.000 0.221 25 H C 0.117 175.503 175.328 0.096 0.000 1.399 25 H CA -0.376 55.711 56.048 0.066 0.000 1.408 25 H CB -0.036 29.780 29.762 0.090 0.000 1.853 25 H HN 0.546 nan 8.280 nan 0.000 0.546 26 I N 1.228 121.860 120.570 0.105 0.000 2.270 26 I HA -0.063 4.107 4.170 -0.001 0.000 0.239 26 I C 0.539 176.746 176.117 0.150 0.000 1.080 26 I CA 0.957 62.355 61.300 0.164 0.000 1.383 26 I CB -0.002 37.894 38.000 -0.174 0.000 1.097 26 I HN 0.423 nan 8.210 nan 0.000 0.420 27 N N -0.929 117.786 118.700 0.024 0.000 3.449 27 N HA 0.163 4.902 4.740 -0.001 0.000 0.312 27 N C -0.216 175.267 175.510 -0.044 0.000 1.557 27 N CA -0.837 52.215 53.050 0.003 0.000 0.864 27 N CB 0.453 38.923 38.487 -0.029 0.000 1.799 27 N HN -0.241 nan 8.380 nan 0.000 0.554 28 K N -0.626 119.731 120.400 -0.070 0.000 2.360 28 K HA -0.011 4.308 4.320 -0.001 0.000 0.201 28 K C 0.304 176.735 176.600 -0.280 0.000 1.046 28 K CA 1.595 57.824 56.287 -0.097 0.000 0.945 28 K CB -0.217 32.240 32.500 -0.072 0.000 0.750 28 K HN 0.631 nan 8.250 nan 0.000 0.464 29 S N -0.849 114.610 115.700 -0.402 0.000 2.900 29 S HA 0.117 4.587 4.470 -0.001 0.000 0.253 29 S C 0.032 174.422 174.600 -0.351 0.000 1.029 29 S CA -0.616 57.117 58.200 -0.778 0.000 1.096 29 S CB 0.160 62.830 63.200 -0.883 0.000 1.067 29 S HN 0.146 nan 8.310 nan 0.000 0.610 30 N N 1.788 120.356 118.700 -0.219 0.000 2.727 30 N HA -0.130 4.609 4.740 -0.001 0.000 0.249 30 N C -1.041 174.336 175.510 -0.221 0.000 1.048 30 N CA 0.898 53.820 53.050 -0.213 0.000 0.714 30 N CB -1.678 36.681 38.487 -0.214 0.000 0.959 30 N HN 0.556 nan 8.380 nan 0.000 0.544 31 S N 1.027 116.597 115.700 -0.217 0.000 2.448 31 S HA 0.255 4.724 4.470 -0.001 0.000 0.279 31 S C 0.349 174.798 174.600 -0.251 0.000 1.195 31 S CA -0.695 57.366 58.200 -0.232 0.000 1.051 31 S CB 0.177 63.254 63.200 -0.205 0.000 0.948 31 S HN 0.337 nan 8.310 nan 0.000 0.493 32 Y N 1.557 121.733 120.300 -0.206 0.000 2.326 32 Y HA 0.717 5.266 4.550 -0.001 0.000 0.324 32 Y C 0.278 176.136 175.900 -0.070 0.000 1.291 32 Y CA -1.114 56.865 58.100 -0.202 0.000 1.348 32 Y CB 0.619 39.014 38.460 -0.108 0.000 1.294 32 Y HN 0.547 nan 8.280 nan 0.000 0.525 33 D N 1.430 121.847 120.400 0.029 0.000 2.758 33 D HA 0.095 4.735 4.640 -0.001 0.000 0.279 33 D C 0.304 176.614 176.300 0.017 0.000 1.111 33 D CA -0.708 52.975 54.000 -0.529 0.000 1.109 33 D CB 1.203 41.268 40.800 -1.226 0.000 1.428 33 D HN 0.665 nan 8.370 nan 0.000 0.586 34 L N 0.032 121.081 121.223 -0.291 0.000 2.275 34 L HA -0.030 4.309 4.340 -0.001 0.000 0.215 34 L C 1.980 178.981 176.870 0.218 0.000 1.119 34 L CA 1.838 56.881 54.840 0.339 0.000 0.790 34 L CB -0.871 41.398 42.059 0.349 0.000 0.919 34 L HN 0.518 nan 8.230 nan 0.000 0.443 35 E N -0.835 119.392 120.200 0.046 0.000 2.107 35 E HA -0.249 4.101 4.350 -0.001 0.000 0.191 35 E C 1.988 178.687 176.600 0.164 0.000 0.982 35 E CA 1.317 57.785 56.400 0.114 0.000 0.809 35 E CB -0.513 29.276 29.700 0.149 0.000 0.756 35 E HN 0.495 nan 8.360 nan 0.000 0.459 36 F N -0.098 119.803 119.950 -0.083 0.000 2.102 36 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 36 F C 1.804 177.644 175.800 0.067 0.000 1.105 36 F CA 1.600 59.564 58.000 -0.059 0.000 1.239 36 F CB -0.791 38.076 39.000 -0.222 0.000 0.991 36 F HN 0.076 nan 8.300 nan 0.000 0.474 37 Y N 0.949 121.169 120.300 -0.134 0.000 2.315 37 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 37 Y C 2.429 178.415 175.900 0.144 0.000 1.154 37 Y CA 1.835 59.867 58.100 -0.114 0.000 1.229 37 Y CB -0.388 38.178 38.460 0.178 0.000 0.980 37 Y HN 0.077 nan 8.280 nan 0.000 0.540 38 K N -0.054 120.531 120.400 0.308 0.000 2.097 38 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 38 K C 1.831 178.510 176.600 0.132 0.000 1.049 38 K CA 1.768 58.205 56.287 0.250 0.000 0.933 38 K CB -0.115 32.447 32.500 0.103 0.000 0.717 38 K HN 0.462 nan 8.250 nan 0.000 0.442 39 E N -0.163 120.056 120.200 0.032 0.000 2.072 39 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 39 E C 1.825 178.382 176.600 -0.072 0.000 0.982 39 E CA 0.671 57.069 56.400 -0.004 0.000 0.803 39 E CB -0.103 29.619 29.700 0.037 0.000 0.755 39 E HN 0.172 nan 8.360 nan 0.000 0.453 40 F N 2.617 122.295 119.950 -0.452 0.000 2.134 40 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 40 F C 2.104 177.777 175.800 -0.211 0.000 1.097 40 F CA 1.685 59.399 58.000 -0.477 0.000 1.264 40 F CB -0.289 38.138 39.000 -0.954 0.000 1.001 40 F HN -0.055 nan 8.300 nan 0.000 0.479 41 N N 0.444 119.106 118.700 -0.062 0.000 2.142 41 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 41 N C 1.803 177.279 175.510 -0.056 0.000 1.023 41 N CA 1.561 54.574 53.050 -0.062 0.000 0.852 41 N CB -0.449 38.097 38.487 0.099 0.000 0.998 41 N HN 0.255 nan 8.380 nan 0.000 0.424 42 A N 0.063 122.877 122.820 -0.009 0.000 1.972 42 A HA 0.109 4.429 4.320 -0.001 0.000 0.219 42 A C 2.302 179.861 177.584 -0.041 0.000 1.169 42 A CA 1.691 53.726 52.037 -0.004 0.000 0.635 42 A CB -1.067 17.941 19.000 0.014 0.000 0.810 42 A HN 0.457 nan 8.150 nan 0.000 0.446 43 A N -0.010 122.750 122.820 -0.100 0.000 1.898 43 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 43 A C 2.083 179.603 177.584 -0.107 0.000 1.181 43 A CA 1.364 53.336 52.037 -0.109 0.000 0.620 43 A CB -0.526 18.381 19.000 -0.155 0.000 0.819 43 A HN 0.486 nan 8.150 nan 0.000 0.442 44 I N -0.122 120.340 120.570 -0.178 0.000 2.179 44 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 44 I C 1.911 178.028 176.117 -0.000 0.000 1.088 44 I CA 1.412 62.654 61.300 -0.097 0.000 1.357 44 I CB -0.491 37.385 38.000 -0.206 0.000 1.051 44 I HN 0.228 nan 8.210 nan 0.000 0.409 45 D N 0.760 121.169 120.400 0.015 0.000 2.092 45 D HA -0.240 4.400 4.640 -0.001 0.000 0.193 45 D C 1.740 178.156 176.300 0.192 0.000 0.994 45 D CA 1.707 55.782 54.000 0.126 0.000 0.828 45 D CB -0.471 40.389 40.800 0.100 0.000 0.963 45 D HN 0.347 nan 8.370 nan 0.000 0.450 46 D N 0.082 120.536 120.400 0.090 0.000 2.104 46 D HA -0.129 4.511 4.640 -0.001 0.000 0.194 46 D C 2.127 178.491 176.300 0.107 0.000 0.994 46 D CA 0.939 54.990 54.000 0.085 0.000 0.830 46 D CB -0.157 40.656 40.800 0.022 0.000 0.959 46 D HN 0.158 nan 8.370 nan 0.000 0.452 47 I N -0.270 120.338 120.570 0.063 0.000 2.394 47 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 47 I C 2.607 178.758 176.117 0.056 0.000 1.136 47 I CA 0.683 62.010 61.300 0.046 0.000 1.425 47 I CB -0.228 37.779 38.000 0.013 0.000 1.079 47 I HN 0.017 nan 8.210 nan 0.000 0.425 48 R N 0.230 120.771 120.500 0.068 0.000 2.081 48 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 48 R C 1.932 178.176 176.300 -0.094 0.000 1.131 48 R CA 1.552 57.642 56.100 -0.018 0.000 0.960 48 R CB -0.275 29.993 30.300 -0.054 0.000 0.856 48 R HN 0.225 nan 8.270 nan 0.000 0.436 49 F N 0.409 120.356 119.950 -0.005 0.000 2.802 49 F HA 0.003 4.530 4.527 -0.001 0.000 0.300 49 F C 0.601 176.396 175.800 -0.009 0.000 1.168 49 F CA 0.248 58.243 58.000 -0.007 0.000 1.433 49 F CB 0.170 39.166 39.000 -0.007 0.000 1.115 49 F HN -0.138 nan 8.300 nan 0.000 0.582 50 D N 0.390 120.855 120.400 0.110 0.000 2.443 50 D HA 0.166 4.806 4.640 -0.001 0.000 0.221 50 D C -1.888 174.424 176.300 0.020 0.000 1.097 50 D CA -2.266 51.773 54.000 0.065 0.000 0.865 50 D CB 1.410 42.241 40.800 0.052 0.000 1.034 50 D HN -0.017 nan 8.370 nan 0.000 0.511 51 P HA -0.105 nan 4.420 nan 0.000 0.218 51 P C 0.685 177.976 177.300 -0.015 0.000 1.146 51 P CA 0.829 63.917 63.100 -0.019 0.000 0.813 51 P CB 0.450 32.139 31.700 -0.018 0.000 0.778 52 D N -0.897 119.504 120.400 0.001 0.000 2.149 52 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 52 D C 0.830 177.133 176.300 0.004 0.000 0.972 52 D CA 0.784 54.787 54.000 0.006 0.000 0.835 52 D CB -0.175 40.634 40.800 0.015 0.000 0.966 52 D HN 0.137 nan 8.370 nan 0.000 0.476 53 I N 2.244 122.815 120.570 0.002 0.000 2.452 53 I HA -0.006 4.164 4.170 -0.001 0.000 0.287 53 I C 1.355 177.464 176.117 -0.013 0.000 1.079 53 I CA 0.179 61.475 61.300 -0.006 0.000 1.387 53 I CB 1.069 39.061 38.000 -0.012 0.000 1.404 53 I HN -0.192 nan 8.210 nan 0.000 0.522 54 K N 4.827 125.219 120.400 -0.013 0.000 2.365 54 K HA 0.294 4.613 4.320 -0.001 0.000 0.195 54 K C 0.128 176.717 176.600 -0.020 0.000 1.079 54 K CA 0.463 56.743 56.287 -0.012 0.000 0.979 54 K CB 0.713 33.208 32.500 -0.009 0.000 0.929 54 K HN 0.376 nan 8.250 nan 0.000 0.523 55 V N 1.464 121.356 119.914 -0.037 0.000 2.841 55 V HA 0.411 4.531 4.120 -0.001 0.000 0.310 55 V C -0.811 175.196 176.094 -0.146 0.000 1.090 55 V CA -1.047 61.215 62.300 -0.063 0.000 0.930 55 V CB 2.705 34.525 31.823 -0.005 0.000 1.014 55 V HN -0.246 nan 8.190 nan 0.000 0.425 56 V N 5.030 124.764 119.914 -0.301 0.000 2.483 56 V HA 0.536 4.656 4.120 -0.001 0.000 0.297 56 V C -0.450 175.449 176.094 -0.324 0.000 1.027 56 V CA -0.351 61.684 62.300 -0.442 0.000 0.855 56 V CB 1.781 32.971 31.823 -1.055 0.000 0.995 56 V HN 0.683 nan 8.190 nan 0.000 0.424 57 I N 5.243 125.723 120.570 -0.151 0.000 2.354 57 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 57 I C -0.082 176.022 176.117 -0.020 0.000 0.989 57 I CA -0.566 60.693 61.300 -0.069 0.000 1.188 57 I CB 1.803 39.792 38.000 -0.019 0.000 1.342 57 I HN 0.303 nan 8.210 nan 0.000 0.457 61 D N 1.593 122.099 120.400 0.178 0.000 2.369 61 D HA 0.185 4.825 4.640 -0.001 0.000 0.211 61 D C 0.220 176.613 176.300 0.155 0.000 1.077 61 D CA 0.508 54.639 54.000 0.219 0.000 0.842 61 D CB 0.655 41.633 40.800 0.296 0.000 0.947 61 D HN 0.294 nan 8.370 nan 0.000 0.509 62 V N 3.155 123.148 119.914 0.131 0.000 2.385 62 V HA 0.201 4.320 4.120 -0.001 0.000 0.269 62 V C -2.099 174.089 176.094 0.156 0.000 1.043 62 V CA -1.638 60.741 62.300 0.131 0.000 0.906 62 V CB 1.208 33.098 31.823 0.112 0.000 0.995 62 V HN -0.128 nan 8.190 nan 0.000 0.467 63 P HA 0.042 nan 4.420 nan 0.000 0.264 63 P C 0.564 177.953 177.300 0.147 0.000 1.183 63 P CA 0.124 63.294 63.100 0.117 0.000 0.763 63 P CB 0.251 32.008 31.700 0.096 0.000 0.807 64 K N 0.206 120.612 120.400 0.010 0.000 3.529 64 K HA -0.202 4.118 4.320 -0.001 0.000 0.313 64 K C -0.930 175.380 176.600 -0.483 0.000 1.316 64 K CA 0.895 57.047 56.287 -0.225 0.000 0.988 64 K CB -1.296 31.107 32.500 -0.162 0.000 1.252 64 K HN 0.392 nan 8.250 nan 0.000 0.438 65 F N -0.395 119.562 119.950 0.013 0.000 2.588 65 F HA 0.269 4.795 4.527 -0.001 0.000 0.318 65 F C 0.465 176.323 175.800 0.096 0.000 1.155 65 F CA -1.058 56.988 58.000 0.076 0.000 0.967 65 F CB 1.119 40.172 39.000 0.087 0.000 1.236 65 F HN -0.091 nan 8.300 nan 0.000 0.455 66 F N 1.520 121.582 119.950 0.187 0.000 2.188 66 F HA 0.385 4.912 4.527 -0.001 0.000 0.289 66 F C 0.684 176.556 175.800 0.119 0.000 1.082 66 F CA 0.965 59.032 58.000 0.112 0.000 1.282 66 F CB 0.320 39.362 39.000 0.071 0.000 1.060 66 F HN 0.350 nan 8.300 nan 0.000 0.493 67 S N -1.327 114.582 115.700 0.348 0.000 2.579 67 S HA 0.551 5.021 4.470 -0.001 0.000 0.290 67 S C -0.282 174.500 174.600 0.303 0.000 1.123 67 S CA -0.258 58.062 58.200 0.199 0.000 0.894 67 S CB 0.906 64.163 63.200 0.095 0.000 1.095 67 S HN 0.484 nan 8.310 nan 0.000 0.450 68 A N 2.463 125.393 122.820 0.184 0.000 2.348 68 A HA 0.735 5.055 4.320 -0.001 0.000 0.224 68 A C 1.321 178.953 177.584 0.081 0.000 1.227 68 A CA 0.921 53.057 52.037 0.165 0.000 0.885 68 A CB -0.856 18.186 19.000 0.071 0.000 0.933 68 A HN 2.298 nan 8.150 nan 0.000 0.506 69 G N -1.234 107.614 108.800 0.081 0.000 2.428 69 G HA2 0.412 4.371 3.960 -0.001 0.000 0.202 69 G HA3 0.412 4.371 3.960 -0.001 0.000 0.202 69 G C 0.142 174.709 174.900 -0.556 0.000 1.247 69 G CA -0.372 44.734 45.100 0.009 0.000 1.020 69 G HN 1.522 nan 8.290 nan 0.000 0.529 70 A N -0.157 122.234 122.820 -0.715 0.000 2.407 70 A HA 0.507 4.827 4.320 -0.001 0.000 0.248 70 A C 0.505 177.879 177.584 -0.349 0.000 1.082 70 A CA 0.765 52.288 52.037 -0.857 0.000 0.785 70 A CB 0.324 19.187 19.000 -0.229 0.000 1.020 70 A HN 0.890 nan 8.150 nan 0.000 0.489 71 D N 2.278 122.532 120.400 -0.243 0.000 2.346 71 D HA 0.050 4.690 4.640 -0.001 0.000 0.260 71 D C 1.066 177.379 176.300 0.021 0.000 1.252 71 D CA -0.369 53.577 54.000 -0.090 0.000 0.895 71 D CB 0.309 41.075 40.800 -0.058 0.000 1.097 71 D HN 0.322 nan 8.370 nan 0.000 0.489 72 I N 3.986 124.550 120.570 -0.010 0.000 2.264 72 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 72 I C 2.132 178.259 176.117 0.016 0.000 1.111 72 I CA 0.805 62.110 61.300 0.009 0.000 1.382 72 I CB -1.007 36.988 38.000 -0.008 0.000 1.060 72 I HN 0.582 nan 8.210 nan 0.000 0.418 73 N N 0.361 119.073 118.700 0.020 0.000 2.244 73 N HA -0.204 4.535 4.740 -0.001 0.000 0.183 73 N C 1.960 177.489 175.510 0.033 0.000 1.016 73 N CA 0.894 53.954 53.050 0.016 0.000 0.866 73 N CB -0.029 38.468 38.487 0.017 0.000 0.980 73 N HN 0.250 nan 8.380 nan 0.000 0.430 74 F N 1.229 121.130 119.950 -0.082 0.000 2.234 74 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 74 F C 1.944 177.682 175.800 -0.102 0.000 1.087 74 F CA 0.548 58.485 58.000 -0.105 0.000 1.340 74 F CB -0.167 38.755 39.000 -0.129 0.000 1.031 74 F HN -0.053 nan 8.300 nan 0.000 0.500 75 L N 0.986 122.156 121.223 -0.088 0.000 2.395 75 L HA -0.019 4.321 4.340 -0.001 0.000 0.218 75 L C 2.604 179.398 176.870 -0.126 0.000 1.130 75 L CA 0.902 55.671 54.840 -0.119 0.000 0.826 75 L CB -0.671 41.411 42.059 0.038 0.000 0.941 75 L HN 0.159 nan 8.230 nan 0.000 0.451 76 R N -0.756 119.675 120.500 -0.115 0.000 2.070 76 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 76 R C 1.549 177.773 176.300 -0.127 0.000 1.138 76 R CA 1.620 57.664 56.100 -0.093 0.000 0.936 76 R CB -1.207 29.052 30.300 -0.070 0.000 0.839 76 R HN 0.408 nan 8.270 nan 0.000 0.429 77 S N 0.385 115.974 115.700 -0.185 0.000 2.815 77 S HA 0.465 4.934 4.470 -0.001 0.000 0.254 77 S C 0.054 174.479 174.600 -0.292 0.000 1.197 77 S CA -0.469 57.610 58.200 -0.202 0.000 1.216 77 S CB 0.401 63.480 63.200 -0.201 0.000 0.871 77 S HN 0.512 nan 8.310 nan 0.000 0.473 78 A N 1.357 124.030 122.820 -0.245 0.000 2.258 78 A HA 0.451 4.770 4.320 -0.001 0.000 0.316 78 A C 0.097 177.643 177.584 -0.062 0.000 1.279 78 A CA -0.706 51.199 52.037 -0.220 0.000 0.876 78 A CB 0.429 19.355 19.000 -0.125 0.000 1.170 78 A HN 0.554 nan 8.150 nan 0.000 0.520 79 D N 3.204 123.575 120.400 -0.047 0.000 2.423 79 D HA 0.059 4.698 4.640 -0.001 0.000 0.238 79 D C -1.449 174.908 176.300 0.094 0.000 1.142 79 D CA -1.072 52.941 54.000 0.022 0.000 0.884 79 D CB 1.194 42.012 40.800 0.031 0.000 1.199 79 D HN 0.186 nan 8.370 nan 0.000 0.438 80 P HA -0.095 nan 4.420 nan 0.000 0.215 80 P C 1.164 178.518 177.300 0.089 0.000 1.153 80 P CA 1.307 64.449 63.100 0.070 0.000 0.853 80 P CB 0.189 31.914 31.700 0.042 0.000 0.788 81 R N -1.959 118.594 120.500 0.087 0.000 2.152 81 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 81 R C 2.215 178.583 176.300 0.114 0.000 1.117 81 R CA 1.093 57.242 56.100 0.083 0.000 0.981 81 R CB -0.899 29.444 30.300 0.071 0.000 0.870 81 R HN 0.257 nan 8.270 nan 0.000 0.451 82 F N 1.960 121.923 119.950 0.022 0.000 2.163 82 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 82 F C 1.874 177.735 175.800 0.102 0.000 1.094 82 F CA 1.290 59.312 58.000 0.037 0.000 1.290 82 F CB 0.047 39.032 39.000 -0.025 0.000 1.017 82 F HN -0.249 nan 8.300 nan 0.000 0.483 83 K N -0.145 120.350 120.400 0.158 0.000 2.063 83 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 83 K C 1.965 178.609 176.600 0.073 0.000 1.048 83 K CA 2.097 58.475 56.287 0.153 0.000 0.928 83 K CB -0.664 31.941 32.500 0.175 0.000 0.713 83 K HN 0.278 nan 8.250 nan 0.000 0.442 84 T N 1.471 116.045 114.554 0.033 0.000 2.607 84 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 84 T C 1.816 176.497 174.700 -0.031 0.000 1.049 84 T CA 1.281 63.384 62.100 0.005 0.000 1.162 84 T CB -0.172 68.703 68.868 0.011 0.000 0.863 84 T HN 0.194 nan 8.240 nan 0.000 0.424 85 Q N 0.042 119.804 119.800 -0.064 0.000 2.224 85 Q HA 0.030 4.370 4.340 -0.001 0.000 0.203 85 Q C 2.006 177.965 176.000 -0.069 0.000 0.970 85 Q CA 0.862 56.623 55.803 -0.070 0.000 0.865 85 Q CB -0.590 28.098 28.738 -0.084 0.000 0.922 85 Q HN 0.593 nan 8.270 nan 0.000 0.445 86 F N 0.288 120.034 119.950 -0.339 0.000 2.163 86 F HA -0.152 4.374 4.527 -0.001 0.000 0.297 86 F C 2.066 177.825 175.800 -0.068 0.000 1.094 86 F CA 0.663 58.513 58.000 -0.251 0.000 1.290 86 F CB -0.519 38.279 39.000 -0.335 0.000 1.017 86 F HN 0.008 nan 8.300 nan 0.000 0.483 87 C N 0.254 119.396 119.300 -0.264 0.000 2.446 87 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 87 C C 2.726 177.558 174.990 -0.264 0.000 1.275 87 C CA 0.863 59.678 59.018 -0.338 0.000 1.727 87 C CB -1.438 26.218 27.740 -0.139 0.000 2.010 87 C HN 0.631 nan 8.230 nan 0.000 0.486 88 L N 0.241 121.379 121.223 -0.142 0.000 2.046 88 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 88 L C 2.088 178.894 176.870 -0.107 0.000 1.077 88 L CA 1.973 56.754 54.840 -0.099 0.000 0.747 88 L CB -1.033 41.004 42.059 -0.036 0.000 0.896 88 L HN 0.366 nan 8.230 nan 0.000 0.432 89 F N -0.621 119.207 119.950 -0.204 0.000 2.186 89 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 89 F C 2.424 178.056 175.800 -0.280 0.000 1.090 89 F CA 1.676 59.572 58.000 -0.173 0.000 1.307 89 F CB -0.627 38.313 39.000 -0.099 0.000 1.019 89 F HN 0.184 nan 8.300 nan 0.000 0.489 90 C N 0.625 119.606 119.300 -0.532 0.000 2.446 90 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 90 C C 2.660 177.281 174.990 -0.614 0.000 1.275 90 C CA 1.088 59.500 59.018 -1.010 0.000 1.727 90 C CB -1.409 25.522 27.740 -1.349 0.000 2.010 90 C HN 0.519 nan 8.230 nan 0.000 0.486 91 N N 0.922 119.377 118.700 -0.409 0.000 2.084 91 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 91 N C 1.677 177.052 175.510 -0.224 0.000 1.030 91 N CA 1.326 54.226 53.050 -0.250 0.000 0.849 91 N CB -0.473 37.905 38.487 -0.182 0.000 1.012 91 N HN 0.633 nan 8.380 nan 0.000 0.423 92 E N -0.168 119.875 120.200 -0.262 0.000 2.153 92 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 92 E C 1.646 178.082 176.600 -0.273 0.000 0.988 92 E CA 1.100 57.357 56.400 -0.238 0.000 0.811 92 E CB -0.057 29.507 29.700 -0.227 0.000 0.746 92 E HN 0.351 nan 8.360 nan 0.000 0.466 93 T N 1.448 115.775 114.554 -0.379 0.000 2.737 93 T HA -0.079 4.271 4.350 -0.001 0.000 0.265 93 T C 1.946 176.587 174.700 -0.098 0.000 1.038 93 T CA 0.708 62.647 62.100 -0.268 0.000 1.144 93 T CB -0.114 68.640 68.868 -0.191 0.000 0.866 93 T HN 0.097 nan 8.240 nan 0.000 0.434 94 L N 1.032 122.232 121.223 -0.039 0.000 2.093 94 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 94 L C 2.392 179.210 176.870 -0.086 0.000 1.085 94 L CA 1.082 55.922 54.840 0.002 0.000 0.755 94 L CB -0.671 41.400 42.059 0.020 0.000 0.904 94 L HN 0.189 nan 8.230 nan 0.000 0.435 95 D N 0.585 120.919 120.400 -0.110 0.000 2.182 95 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 95 D C 2.072 178.297 176.300 -0.125 0.000 0.986 95 D CA 1.129 55.063 54.000 -0.109 0.000 0.847 95 D CB -0.078 40.658 40.800 -0.106 0.000 0.942 95 D HN 0.341 nan 8.370 nan 0.000 0.467 96 K N 0.295 120.607 120.400 -0.147 0.000 2.209 96 K HA -0.044 4.276 4.320 -0.001 0.000 0.204 96 K C 2.210 178.682 176.600 -0.213 0.000 1.048 96 K CA 0.435 56.628 56.287 -0.157 0.000 0.940 96 K CB 0.056 32.463 32.500 -0.156 0.000 0.729 96 K HN 0.214 nan 8.250 nan 0.000 0.451 97 I N 1.079 121.467 120.570 -0.302 0.000 2.226 97 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 97 I C 2.403 178.349 176.117 -0.285 0.000 1.100 97 I CA 1.092 62.092 61.300 -0.501 0.000 1.374 97 I CB -0.394 37.230 38.000 -0.628 0.000 1.057 97 I HN 0.139 nan 8.210 nan 0.000 0.413 98 A N 0.685 123.404 122.820 -0.170 0.000 2.121 98 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 98 A C 2.196 179.747 177.584 -0.055 0.000 1.154 98 A CA 1.089 53.073 52.037 -0.088 0.000 0.679 98 A CB -0.422 18.538 19.000 -0.067 0.000 0.795 98 A HN 0.400 nan 8.150 nan 0.000 0.458 99 R N -0.370 120.086 120.500 -0.073 0.000 2.362 99 R HA 0.203 4.543 4.340 -0.001 0.000 0.227 99 R C -0.086 176.192 176.300 -0.037 0.000 0.905 99 R CA 0.030 56.105 56.100 -0.041 0.000 1.067 99 R CB 0.288 30.558 30.300 -0.051 0.000 1.078 99 R HN 0.287 nan 8.270 nan 0.000 0.516 100 S N 2.325 117.995 115.700 -0.051 0.000 2.565 100 S HA 0.123 4.592 4.470 -0.001 0.000 0.274 100 S C -1.497 173.122 174.600 0.031 0.000 1.309 100 S CA -1.229 56.962 58.200 -0.013 0.000 1.043 100 S CB 1.388 64.593 63.200 0.009 0.000 0.939 100 S HN 0.064 nan 8.310 nan 0.000 0.504 101 P HA -0.092 nan 4.420 nan 0.000 0.221 101 P C -0.156 177.178 177.300 0.057 0.000 1.150 101 P CA 0.833 63.953 63.100 0.033 0.000 0.800 101 P CB 0.216 31.920 31.700 0.008 0.000 0.787 102 Q N -0.065 119.790 119.800 0.093 0.000 2.354 102 Q HA 0.300 4.639 4.340 -0.001 0.000 0.244 102 Q C -0.283 175.812 176.000 0.158 0.000 0.969 102 Q CA -0.283 55.573 55.803 0.088 0.000 0.885 102 Q CB 0.662 29.422 28.738 0.036 0.000 1.241 102 Q HN -0.144 nan 8.270 nan 0.000 0.461 103 V N 3.029 122.997 119.914 0.091 0.000 2.432 103 V HA 0.140 4.260 4.120 -0.001 0.000 0.271 103 V C -0.867 175.295 176.094 0.112 0.000 1.046 103 V CA -0.382 61.991 62.300 0.121 0.000 0.945 103 V CB -0.101 31.773 31.823 0.086 0.000 0.992 103 V HN 0.584 nan 8.190 nan 0.000 0.471 104 Y N 5.286 125.574 120.300 -0.020 0.000 2.327 104 Y HA 0.547 5.096 4.550 -0.001 0.000 0.336 104 Y C 0.394 176.244 175.900 -0.085 0.000 1.035 104 Y CA -0.637 57.445 58.100 -0.030 0.000 1.165 104 Y CB 1.133 39.585 38.460 -0.012 0.000 1.181 104 Y HN 0.431 nan 8.280 nan 0.000 0.494 105 I N 3.464 124.006 120.570 -0.047 0.000 2.418 105 I HA 0.493 4.663 4.170 -0.001 0.000 0.287 105 I C -0.387 175.635 176.117 -0.157 0.000 1.008 105 I CA -1.082 60.080 61.300 -0.230 0.000 1.104 105 I CB 1.593 39.367 38.000 -0.376 0.000 1.264 105 I HN 0.620 nan 8.210 nan 0.000 0.438 106 A N 5.454 128.155 122.820 -0.199 0.000 2.302 106 A HA 0.309 4.629 4.320 -0.001 0.000 0.295 106 A C -0.281 177.194 177.584 -0.182 0.000 1.235 106 A CA -0.290 51.665 52.037 -0.137 0.000 0.876 106 A CB 0.478 19.344 19.000 -0.223 0.000 1.133 106 A HN 0.857 nan 8.150 nan 0.000 0.533 107 C N 5.806 125.095 119.300 -0.019 0.000 2.200 107 C HA 0.541 5.001 4.460 -0.001 0.000 0.328 107 C C -0.042 174.977 174.990 0.049 0.000 1.148 107 C CA -0.672 58.382 59.018 0.059 0.000 1.624 107 C CB -1.972 25.846 27.740 0.130 0.000 2.167 107 C HN 0.689 nan 8.230 nan 0.000 0.484 108 L N 6.668 127.848 121.223 -0.072 0.000 2.268 108 L HA 0.374 4.714 4.340 -0.001 0.000 0.289 108 L C 0.895 177.787 176.870 0.036 0.000 1.064 108 L CA 0.306 55.074 54.840 -0.120 0.000 0.824 108 L CB 0.646 42.554 42.059 -0.251 0.000 1.202 108 L HN 0.720 nan 8.230 nan 0.000 0.433 109 E N 1.783 122.056 120.200 0.122 0.000 2.473 109 E HA 0.193 4.543 4.350 -0.001 0.000 0.204 109 E C 0.808 177.416 176.600 0.013 0.000 0.994 109 E CA -0.104 56.343 56.400 0.079 0.000 0.945 109 E CB 1.243 31.008 29.700 0.108 0.000 0.990 109 E HN 0.803 nan 8.360 nan 0.000 0.493 110 G N -0.650 108.171 108.800 0.035 0.000 3.086 110 G HA2 0.250 4.210 3.960 -0.001 0.000 0.282 110 G HA3 0.250 4.210 3.960 -0.001 0.000 0.282 110 G C -1.328 173.516 174.900 -0.093 0.000 1.343 110 G CA -0.891 44.131 45.100 -0.130 0.000 0.895 110 G HN 0.098 nan 8.290 nan 0.000 0.557 111 H N -0.146 118.843 119.070 -0.136 0.000 3.125 111 H HA 0.267 4.823 4.556 -0.001 0.000 0.310 111 H C -0.098 175.320 175.328 0.150 0.000 0.980 111 H CA 0.786 56.798 56.048 -0.059 0.000 1.422 111 H CB 0.418 30.052 29.762 -0.213 0.000 1.432 111 H HN 0.205 nan 8.280 nan 0.000 0.577 112 T N 4.626 119.320 114.554 0.234 0.000 3.064 112 T HA 0.388 4.738 4.350 -0.001 0.000 0.367 112 T C -0.468 174.324 174.700 0.154 0.000 1.202 112 T CA -0.751 61.469 62.100 0.201 0.000 1.133 112 T CB -0.192 68.687 68.868 0.018 0.000 1.074 112 T HN 0.467 nan 8.240 nan 0.000 0.519 113 V N -0.232 119.794 119.914 0.187 0.000 3.078 113 V HA 1.043 5.163 4.120 -0.001 0.000 0.311 113 V C 0.768 176.943 176.094 0.134 0.000 1.138 113 V CA -0.092 62.286 62.300 0.129 0.000 1.007 113 V CB 1.114 32.998 31.823 0.101 0.000 1.045 113 V HN 0.947 nan 8.190 nan 0.000 0.432 114 G N 2.084 110.944 108.800 0.100 0.000 2.614 114 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.303 114 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.303 114 G C 1.088 176.080 174.900 0.154 0.000 1.270 114 G CA 0.814 45.976 45.100 0.103 0.000 0.988 114 G HN 2.295 nan 8.290 nan 0.000 0.551 115 G N 0.306 109.231 108.800 0.207 0.000 2.485 115 G HA2 0.132 4.091 3.960 -0.001 0.000 0.221 115 G HA3 0.132 4.091 3.960 -0.001 0.000 0.221 115 G C 1.844 176.969 174.900 0.375 0.000 1.115 115 G CA 2.063 47.390 45.100 0.378 0.000 0.751 115 G HN 1.776 nan 8.290 nan 0.000 0.567 116 G N 0.734 109.725 108.800 0.319 0.000 2.421 116 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.216 116 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.216 116 G C 1.684 176.740 174.900 0.261 0.000 1.171 116 G CA 1.021 46.322 45.100 0.335 0.000 0.775 116 G HN 0.435 nan 8.290 nan 0.000 0.543 117 L N 0.776 122.098 121.223 0.164 0.000 2.156 117 L HA 0.250 4.590 4.340 -0.001 0.000 0.208 117 L C 1.489 178.402 176.870 0.071 0.000 1.095 117 L CA 0.603 55.488 54.840 0.075 0.000 0.770 117 L CB -0.615 41.476 42.059 0.053 0.000 0.914 117 L HN 0.287 nan 8.230 nan 0.000 0.439 121 L N 0.631 121.850 121.223 -0.008 0.000 2.191 121 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 121 L C 2.738 179.604 176.870 -0.007 0.000 1.103 121 L CA 1.376 56.209 54.840 -0.011 0.000 0.769 121 L CB -0.264 41.795 42.059 -0.001 0.000 0.908 121 L HN 0.537 nan 8.230 nan 0.000 0.438 122 A N -1.428 121.397 122.820 0.009 0.000 2.167 122 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 122 A C 1.164 178.736 177.584 -0.021 0.000 1.151 122 A CA 0.096 52.129 52.037 -0.006 0.000 0.735 122 A CB -0.620 18.388 19.000 0.012 0.000 0.802 122 A HN 0.423 nan 8.150 nan 0.000 0.467 123 C N 0.360 119.666 119.300 0.010 0.000 2.520 123 C HA 0.240 4.700 4.460 -0.001 0.000 0.376 123 C C 1.344 176.335 174.990 0.002 0.000 1.268 123 C CA -0.558 58.480 59.018 0.034 0.000 2.414 123 C CB 0.526 28.311 27.740 0.075 0.000 2.521 123 C HN 0.600 nan 8.230 nan 0.000 0.618 124 D N 0.354 120.771 120.400 0.028 0.000 2.178 124 D HA 0.039 4.678 4.640 -0.001 0.000 0.202 124 D C 0.224 176.502 176.300 -0.036 0.000 0.974 124 D CA 1.362 55.367 54.000 0.008 0.000 0.841 124 D CB 0.167 40.993 40.800 0.044 0.000 0.953 124 D HN 0.432 nan 8.370 nan 0.000 0.478 125 L N -0.887 120.273 121.223 -0.104 0.000 2.409 125 L HA 0.502 4.841 4.340 -0.001 0.000 0.255 125 L C -0.552 176.131 176.870 -0.312 0.000 1.027 125 L CA -0.886 53.826 54.840 -0.213 0.000 0.834 125 L CB 2.569 44.417 42.059 -0.352 0.000 1.426 125 L HN -0.410 nan 8.230 nan 0.000 0.411 126 R N 0.856 121.184 120.500 -0.287 0.000 2.514 126 R HA 0.646 4.985 4.340 -0.001 0.000 0.296 126 R C -1.531 174.747 176.300 -0.036 0.000 1.012 126 R CA -0.446 55.512 56.100 -0.237 0.000 0.897 126 R CB 1.829 32.042 30.300 -0.145 0.000 1.184 126 R HN 0.212 nan 8.270 nan 0.000 0.440 130 D N -0.438 119.967 120.400 0.007 0.000 2.384 130 D HA -0.074 4.566 4.640 -0.001 0.000 0.222 130 D C 0.784 177.076 176.300 -0.014 0.000 0.976 130 D CA 1.172 55.166 54.000 -0.010 0.000 0.915 130 D CB 0.388 41.189 40.800 0.001 0.000 0.896 130 D HN 0.617 nan 8.370 nan 0.000 0.523 131 E N -1.043 119.147 120.200 -0.016 0.000 3.029 131 E HA 0.369 4.719 4.350 -0.001 0.000 0.196 131 E C 0.778 177.343 176.600 -0.059 0.000 0.973 131 E CA -0.000 56.382 56.400 -0.029 0.000 1.242 131 E CB 1.022 30.709 29.700 -0.022 0.000 1.056 131 E HN 0.246 nan 8.360 nan 0.000 0.469 132 A N 1.082 123.866 122.820 -0.060 0.000 2.121 132 A HA 0.265 4.585 4.320 -0.001 0.000 0.218 132 A C 1.399 178.870 177.584 -0.188 0.000 1.154 132 A CA 1.487 53.462 52.037 -0.103 0.000 0.679 132 A CB -0.170 18.795 19.000 -0.059 0.000 0.795 132 A HN 0.469 nan 8.150 nan 0.000 0.458 133 G N -0.992 107.749 108.800 -0.099 0.000 2.545 133 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.211 133 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.211 133 G C -0.417 174.558 174.900 0.125 0.000 1.167 133 G CA -0.173 44.919 45.100 -0.013 0.000 1.151 133 G HN 0.513 nan 8.290 nan 0.000 0.581 134 K N -0.020 120.581 120.400 0.334 0.000 2.123 134 K HA 0.783 5.103 4.320 -0.001 0.000 0.259 134 K C -0.536 176.132 176.600 0.112 0.000 0.960 134 K CA -0.548 55.828 56.287 0.148 0.000 0.872 134 K CB 2.609 35.133 32.500 0.040 0.000 1.079 134 K HN 0.629 nan 8.250 nan 0.000 0.440 135 I N 0.540 121.140 120.570 0.051 0.000 2.607 135 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 135 I C -0.849 175.282 176.117 0.022 0.000 1.129 135 I CA 0.055 61.376 61.300 0.034 0.000 1.042 135 I CB 1.749 39.750 38.000 0.002 0.000 1.242 135 I HN 0.835 nan 8.210 nan 0.000 0.421 136 G N 6.280 115.098 108.800 0.030 0.000 2.327 136 G HA2 0.282 4.242 3.960 -0.001 0.000 0.291 136 G HA3 0.282 4.242 3.960 -0.001 0.000 0.291 136 G C -2.205 172.716 174.900 0.035 0.000 1.290 136 G CA -0.915 44.199 45.100 0.023 0.000 0.857 136 G HN 0.556 nan 8.290 nan 0.000 0.520 137 L N 1.033 122.274 121.223 0.029 0.000 2.366 137 L HA 0.397 4.736 4.340 -0.001 0.000 0.266 137 L C -2.090 174.797 176.870 0.028 0.000 1.010 137 L CA -1.708 53.153 54.840 0.036 0.000 0.879 137 L CB 2.699 44.778 42.059 0.034 0.000 1.228 137 L HN 0.317 nan 8.230 nan 0.000 0.439 138 P HA 0.142 nan 4.420 nan 0.000 0.261 138 P C 0.756 178.069 177.300 0.022 0.000 1.352 138 P CA -0.107 63.005 63.100 0.021 0.000 0.891 138 P CB 0.571 32.281 31.700 0.017 0.000 1.383 139 E N 0.037 120.254 120.200 0.028 0.000 2.147 139 E HA -0.177 4.173 4.350 -0.001 0.000 0.199 139 E C 1.873 178.486 176.600 0.022 0.000 1.005 139 E CA 1.025 57.442 56.400 0.028 0.000 0.810 139 E CB -1.255 28.465 29.700 0.033 0.000 0.736 139 E HN 0.035 nan 8.360 nan 0.000 0.460 140 V N 0.756 120.681 119.914 0.019 0.000 2.568 140 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 140 V C 1.889 177.991 176.094 0.013 0.000 1.072 140 V CA 2.165 64.475 62.300 0.015 0.000 1.084 140 V CB -0.487 31.344 31.823 0.014 0.000 0.676 140 V HN 0.470 nan 8.190 nan 0.000 0.469 141 S N -1.091 114.616 115.700 0.012 0.000 2.607 141 S HA 0.106 4.575 4.470 -0.001 0.000 0.224 141 S C 1.305 175.911 174.600 0.009 0.000 0.969 141 S CA 0.843 59.048 58.200 0.009 0.000 0.927 141 S CB -0.249 62.955 63.200 0.008 0.000 0.772 141 S HN 0.604 nan 8.310 nan 0.000 0.533 142 L N 0.274 121.504 121.223 0.012 0.000 2.906 142 L HA 0.440 4.779 4.340 -0.001 0.000 0.255 142 L C 1.527 178.405 176.870 0.013 0.000 1.166 142 L CA 0.157 55.004 54.840 0.012 0.000 0.977 142 L CB 0.017 42.084 42.059 0.014 0.000 1.313 142 L HN 0.489 nan 8.230 nan 0.000 0.549 143 G N 1.249 110.057 108.800 0.012 0.000 2.143 143 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.249 143 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.249 143 G C 0.136 175.045 174.900 0.016 0.000 0.981 143 G CA 0.324 45.431 45.100 0.012 0.000 0.665 143 G HN 0.293 nan 8.290 nan 0.000 0.528 144 V N -2.769 117.156 119.914 0.019 0.000 3.156 144 V HA 0.965 5.085 4.120 -0.001 0.000 0.311 144 V C 0.116 176.224 176.094 0.023 0.000 1.208 144 V CA -0.744 61.570 62.300 0.023 0.000 1.063 144 V CB 1.778 33.620 31.823 0.031 0.000 1.098 144 V HN 1.225 nan 8.190 nan 0.000 0.452 145 L N -0.996 120.241 121.223 0.024 0.000 2.256 145 L HA 1.040 5.379 4.340 -0.001 0.000 0.261 145 L C 0.341 177.228 176.870 0.028 0.000 1.022 145 L CA -0.854 54.000 54.840 0.023 0.000 0.828 145 L CB 0.993 43.062 42.059 0.017 0.000 1.374 145 L HN 1.087 nan 8.230 nan 0.000 0.436 146 A N 0.243 123.080 122.820 0.028 0.000 2.785 146 A HA 0.491 4.811 4.320 -0.001 0.000 0.294 146 A C 1.029 178.626 177.584 0.021 0.000 1.597 146 A CA 0.213 52.270 52.037 0.033 0.000 1.283 146 A CB -1.493 17.528 19.000 0.035 0.000 1.088 146 A HN 1.056 nan 8.150 nan 0.000 0.568 147 G N 1.069 109.880 108.800 0.018 0.000 3.262 147 G HA2 0.238 4.198 3.960 -0.001 0.000 0.228 147 G HA3 0.238 4.198 3.960 -0.001 0.000 0.228 147 G C 0.471 175.353 174.900 -0.031 0.000 1.197 147 G CA 0.430 45.528 45.100 -0.004 0.000 0.819 147 G HN 0.536 nan 8.290 nan 0.000 0.531 148 T N 0.322 114.864 114.554 -0.020 0.000 3.256 148 T HA 0.454 4.804 4.350 -0.001 0.000 0.249 148 T C 1.503 176.181 174.700 -0.036 0.000 0.975 148 T CA 0.228 62.294 62.100 -0.057 0.000 1.011 148 T CB 0.407 69.252 68.868 -0.037 0.000 1.127 148 T HN 0.690 nan 8.240 nan 0.000 0.543 149 G N 1.100 109.880 108.800 -0.033 0.000 2.184 149 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.264 149 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.264 149 G C 1.258 176.155 174.900 -0.005 0.000 0.975 149 G CA 0.242 45.328 45.100 -0.024 0.000 0.642 149 G HN 0.728 nan 8.290 nan 0.000 0.536 150 G N 0.462 109.266 108.800 0.007 0.000 2.446 150 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.217 150 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.217 150 G C 1.990 176.899 174.900 0.015 0.000 1.168 150 G CA 2.760 47.871 45.100 0.018 0.000 0.771 150 G HN 1.551 nan 8.290 nan 0.000 0.551 151 T N -1.710 112.852 114.554 0.013 0.000 2.821 151 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 151 T C 2.238 176.947 174.700 0.015 0.000 1.046 151 T CA 1.665 63.774 62.100 0.015 0.000 1.139 151 T CB -0.158 68.717 68.868 0.013 0.000 0.871 151 T HN 0.217 nan 8.240 nan 0.000 0.454 152 Q N 0.874 120.678 119.800 0.006 0.000 2.096 152 Q HA 0.180 4.520 4.340 -0.001 0.000 0.197 152 Q C 2.639 178.643 176.000 0.007 0.000 0.964 152 Q CA 0.979 56.784 55.803 0.004 0.000 0.838 152 Q CB -0.290 28.443 28.738 -0.008 0.000 0.906 152 Q HN 0.604 nan 8.270 nan 0.000 0.444 153 R N 0.107 120.608 120.500 0.002 0.000 2.090 153 R HA -0.025 4.315 4.340 -0.001 0.000 0.228 153 R C 2.244 178.548 176.300 0.006 0.000 1.110 153 R CA 0.508 56.608 56.100 0.001 0.000 0.973 153 R CB -0.270 30.027 30.300 -0.004 0.000 0.869 153 R HN 0.105 nan 8.270 nan 0.000 0.440 154 L N 0.890 122.119 121.223 0.010 0.000 2.093 154 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 154 L C 2.252 179.133 176.870 0.018 0.000 1.085 154 L CA 1.687 56.533 54.840 0.010 0.000 0.755 154 L CB -0.568 41.498 42.059 0.012 0.000 0.904 154 L HN 0.087 nan 8.230 nan 0.000 0.435 155 A N -0.414 122.426 122.820 0.034 0.000 1.902 155 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 155 A C 2.427 180.048 177.584 0.062 0.000 1.181 155 A CA 1.871 53.946 52.037 0.064 0.000 0.623 155 A CB -0.507 18.546 19.000 0.089 0.000 0.818 155 A HN 0.485 nan 8.150 nan 0.000 0.443 156 R N -1.383 119.142 120.500 0.042 0.000 2.115 156 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 156 R C 2.075 178.386 176.300 0.018 0.000 1.100 156 R CA 1.187 57.307 56.100 0.034 0.000 0.980 156 R CB -0.381 29.931 30.300 0.020 0.000 0.875 156 R HN 0.486 nan 8.270 nan 0.000 0.445 157 L N 0.996 122.224 121.223 0.008 0.000 2.044 157 L HA -0.007 4.332 4.340 -0.001 0.000 0.205 157 L C 1.825 178.689 176.870 -0.009 0.000 1.075 157 L CA 1.660 56.499 54.840 -0.002 0.000 0.747 157 L CB -0.006 42.048 42.059 -0.008 0.000 0.903 157 L HN 0.216 nan 8.230 nan 0.000 0.435 158 I N -3.489 117.074 120.570 -0.012 0.000 4.082 158 I HA 0.588 4.757 4.170 -0.001 0.000 0.337 158 I C 0.544 176.633 176.117 -0.047 0.000 1.352 158 I CA 0.156 61.440 61.300 -0.027 0.000 1.097 158 I CB 0.120 38.103 38.000 -0.028 0.000 1.048 158 I HN 0.213 nan 8.210 nan 0.000 0.393 159 G N 1.764 110.541 108.800 -0.039 0.000 2.841 159 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.684 159 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.684 159 G C -0.200 174.650 174.900 -0.083 0.000 1.273 159 G CA -0.213 44.825 45.100 -0.103 0.000 0.811 159 G HN 0.426 nan 8.290 nan 0.000 0.631 160 Y N 0.713 121.009 120.300 -0.007 0.000 2.274 160 Y HA 0.147 4.697 4.550 -0.001 0.000 0.290 160 Y C 2.643 178.540 175.900 -0.006 0.000 1.145 160 Y CA 2.066 60.162 58.100 -0.007 0.000 1.203 160 Y CB -0.705 37.750 38.460 -0.007 0.000 0.984 160 Y HN 0.657 nan 8.280 nan 0.000 0.533 161 S N 0.374 115.902 115.700 -0.288 0.000 2.362 161 S HA -0.078 4.392 4.470 -0.001 0.000 0.221 161 S C 2.092 176.653 174.600 -0.066 0.000 1.032 161 S CA 0.910 59.042 58.200 -0.113 0.000 0.973 161 S CB -0.186 62.873 63.200 -0.235 0.000 0.849 161 S HN 0.549 nan 8.310 nan 0.000 0.465 162 R N 0.628 121.065 120.500 -0.105 0.000 2.092 162 R HA 0.032 4.372 4.340 -0.001 0.000 0.231 162 R C 2.520 178.805 176.300 -0.025 0.000 1.119 162 R CA 1.212 57.277 56.100 -0.060 0.000 0.970 162 R CB -0.441 29.817 30.300 -0.070 0.000 0.864 162 R HN 0.458 nan 8.270 nan 0.000 0.440 163 A N 1.174 123.988 122.820 -0.011 0.000 1.898 163 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 163 A C 2.114 179.713 177.584 0.024 0.000 1.181 163 A CA 0.902 52.947 52.037 0.013 0.000 0.620 163 A CB -0.449 18.570 19.000 0.032 0.000 0.819 163 A HN 0.310 nan 8.150 nan 0.000 0.442 164 L N -0.035 121.211 121.223 0.039 0.000 2.046 164 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 164 L C 1.294 178.179 176.870 0.025 0.000 1.077 164 L CA 1.566 56.432 54.840 0.043 0.000 0.747 164 L CB -0.354 41.746 42.059 0.069 0.000 0.896 164 L HN 0.475 nan 8.230 nan 0.000 0.432 168 I N 0.488 121.067 120.570 0.015 0.000 2.617 168 I HA 0.057 4.227 4.170 -0.001 0.000 0.256 168 I C 2.122 178.246 176.117 0.011 0.000 1.167 168 I CA 1.628 62.936 61.300 0.013 0.000 1.469 168 I CB -0.392 37.617 38.000 0.014 0.000 1.098 168 I HN 0.014 nan 8.210 nan 0.000 0.436 169 T N -2.202 112.358 114.554 0.009 0.000 3.057 169 T HA 0.313 4.662 4.350 -0.001 0.000 0.254 169 T C 1.736 176.440 174.700 0.007 0.000 1.094 169 T CA 0.499 62.603 62.100 0.007 0.000 1.088 169 T CB -0.099 68.772 68.868 0.004 0.000 0.934 169 T HN 0.673 nan 8.240 nan 0.000 0.497 170 G N 1.670 110.475 108.800 0.009 0.000 2.187 170 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.261 170 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.261 170 G C -0.203 174.701 174.900 0.008 0.000 1.000 170 G CA 0.333 45.439 45.100 0.010 0.000 0.718 170 G HN 0.687 nan 8.290 nan 0.000 0.519 171 E N 0.891 121.094 120.200 0.005 0.000 2.354 171 E HA 0.421 4.771 4.350 -0.001 0.000 0.269 171 E C 0.907 177.508 176.600 0.002 0.000 1.036 171 E CA 0.442 56.843 56.400 0.002 0.000 0.876 171 E CB 0.721 30.421 29.700 0.000 0.000 1.009 171 E HN 0.444 nan 8.360 nan 0.000 0.416 172 T N -0.173 114.381 114.554 0.000 0.000 2.943 172 T HA 0.681 5.030 4.350 -0.001 0.000 0.284 172 T C 0.407 175.108 174.700 0.001 0.000 1.015 172 T CA -0.861 61.240 62.100 0.003 0.000 1.042 172 T CB 0.758 69.626 68.868 0.000 0.000 1.055 172 T HN 0.494 nan 8.240 nan 0.000 0.500 173 I N -1.522 119.050 120.570 0.003 0.000 3.294 173 I HA 0.749 4.919 4.170 -0.001 0.000 0.311 173 I C 0.063 176.181 176.117 0.002 0.000 1.111 173 I CA -1.393 59.907 61.300 -0.001 0.000 0.976 173 I CB 1.971 39.967 38.000 -0.007 0.000 1.260 173 I HN 0.811 nan 8.210 nan 0.000 0.474 174 T N -1.939 112.612 114.554 -0.004 0.000 2.902 174 T HA 0.454 4.803 4.350 -0.001 0.000 0.280 174 T C -2.099 172.591 174.700 -0.018 0.000 0.992 174 T CA -1.651 60.446 62.100 -0.006 0.000 1.015 174 T CB 1.313 70.177 68.868 -0.008 0.000 1.044 174 T HN 0.447 nan 8.240 nan 0.000 0.520 175 P HA -0.083 nan 4.420 nan 0.000 0.216 175 P C 1.519 178.790 177.300 -0.049 0.000 1.150 175 P CA 1.009 64.085 63.100 -0.042 0.000 0.837 175 P CB 0.037 31.710 31.700 -0.045 0.000 0.786 176 Q N -0.366 119.410 119.800 -0.041 0.000 2.119 176 Q HA -0.151 4.189 4.340 -0.001 0.000 0.201 176 Q C 2.051 178.028 176.000 -0.038 0.000 0.972 176 Q CA 1.490 57.267 55.803 -0.042 0.000 0.847 176 Q CB -0.784 27.935 28.738 -0.031 0.000 0.903 176 Q HN 0.401 nan 8.270 nan 0.000 0.433 177 E N -0.185 119.997 120.200 -0.031 0.000 2.152 177 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 177 E C 1.835 178.416 176.600 -0.032 0.000 0.983 177 E CA 0.733 57.117 56.400 -0.027 0.000 0.818 177 E CB -0.090 29.597 29.700 -0.021 0.000 0.758 177 E HN 0.377 nan 8.360 nan 0.000 0.467 178 A N 1.028 123.828 122.820 -0.035 0.000 1.969 178 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 178 A C 2.107 179.663 177.584 -0.046 0.000 1.169 178 A CA 0.816 52.830 52.037 -0.039 0.000 0.635 178 A CB -0.377 18.598 19.000 -0.042 0.000 0.810 178 A HN 0.219 nan 8.150 nan 0.000 0.445 179 L N 0.918 122.108 121.223 -0.055 0.000 2.027 179 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 179 L C 2.503 179.343 176.870 -0.050 0.000 1.074 179 L CA 2.769 57.571 54.840 -0.064 0.000 0.745 179 L CB -0.719 41.291 42.059 -0.082 0.000 0.898 179 L HN 0.678 nan 8.230 nan 0.000 0.433 180 E N 0.272 120.446 120.200 -0.043 0.000 2.153 180 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 180 E C 1.920 178.500 176.600 -0.034 0.000 0.988 180 E CA 1.790 58.169 56.400 -0.036 0.000 0.811 180 E CB -0.774 28.907 29.700 -0.032 0.000 0.746 180 E HN 0.758 nan 8.360 nan 0.000 0.466 181 I N -2.902 117.647 120.570 -0.034 0.000 3.793 181 I HA 0.431 4.600 4.170 -0.001 0.000 0.315 181 I C 1.265 177.363 176.117 -0.032 0.000 1.275 181 I CA 0.337 61.617 61.300 -0.033 0.000 1.214 181 I CB 0.175 38.156 38.000 -0.033 0.000 1.018 181 I HN 0.195 nan 8.210 nan 0.000 0.439 182 G N 2.196 110.976 108.800 -0.033 0.000 2.148 182 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 182 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 182 G C 0.578 175.460 174.900 -0.030 0.000 0.981 182 G CA 0.430 45.512 45.100 -0.030 0.000 0.670 182 G HN 0.431 nan 8.290 nan 0.000 0.528 183 L N 0.326 121.528 121.223 -0.034 0.000 2.201 183 L HA 0.446 4.785 4.340 -0.001 0.000 0.212 183 L C 1.398 178.241 176.870 -0.044 0.000 1.105 183 L CA 2.049 56.867 54.840 -0.035 0.000 0.775 183 L CB 0.025 42.064 42.059 -0.034 0.000 0.913 183 L HN 0.981 nan 8.230 nan 0.000 0.440 184 V N -4.376 115.509 119.914 -0.048 0.000 3.078 184 V HA 0.513 4.633 4.120 -0.001 0.000 0.311 184 V C 0.299 176.371 176.094 -0.037 0.000 1.138 184 V CA -0.629 61.641 62.300 -0.049 0.000 1.007 184 V CB 1.652 33.435 31.823 -0.067 0.000 1.045 184 V HN 0.100 nan 8.190 nan 0.000 0.432 185 N N 0.731 119.435 118.700 0.007 0.000 2.405 185 N HA 0.252 4.991 4.740 -0.001 0.000 0.175 185 N C 0.106 175.555 175.510 -0.101 0.000 1.051 185 N CA 0.259 53.320 53.050 0.018 0.000 0.899 185 N CB 0.142 38.708 38.487 0.133 0.000 1.000 185 N HN 0.555 nan 8.380 nan 0.000 0.451 186 R N 0.016 120.388 120.500 -0.214 0.000 2.643 186 R HA 0.438 4.777 4.340 -0.001 0.000 0.269 186 R C -1.690 174.215 176.300 -0.659 0.000 1.037 186 R CA -0.598 55.132 56.100 -0.617 0.000 0.894 186 R CB 1.997 31.485 30.300 -1.354 0.000 1.238 186 R HN -0.239 nan 8.270 nan 0.000 0.459 187 V N 3.670 123.203 119.914 -0.635 0.000 2.376 187 V HA 0.499 4.618 4.120 -0.001 0.000 0.287 187 V C -0.925 174.928 176.094 -0.401 0.000 1.015 187 V CA -0.589 61.461 62.300 -0.416 0.000 0.834 187 V CB 1.054 32.758 31.823 -0.198 0.000 1.001 187 V HN 0.469 nan 8.190 nan 0.000 0.428 188 F N 4.920 124.826 119.950 -0.073 0.000 2.483 188 F HA 0.653 5.179 4.527 -0.001 0.000 0.329 188 F C -2.187 173.589 175.800 -0.039 0.000 1.064 188 F CA -3.147 54.812 58.000 -0.068 0.000 0.986 188 F CB 1.065 40.021 39.000 -0.074 0.000 1.218 188 F HN 0.251 nan 8.300 nan 0.000 0.484 189 P HA 0.030 nan 4.420 nan 0.000 0.265 189 P C 0.324 177.675 177.300 0.086 0.000 1.193 189 P CA 0.197 63.350 63.100 0.089 0.000 0.765 189 P CB 0.732 32.467 31.700 0.058 0.000 0.823 190 Q N 5.023 124.857 119.800 0.055 0.000 2.012 190 Q HA -0.253 4.087 4.340 -0.001 0.000 0.211 190 Q C 1.498 177.525 176.000 0.044 0.000 1.009 190 Q CA 2.683 58.514 55.803 0.046 0.000 0.866 190 Q CB -1.244 27.506 28.738 0.020 0.000 0.945 190 Q HN 0.523 nan 8.270 nan 0.000 0.414 191 A N -0.354 122.483 122.820 0.029 0.000 2.223 191 A HA 0.019 4.338 4.320 -0.001 0.000 0.222 191 A C 1.008 178.601 177.584 0.014 0.000 1.317 191 A CA 0.917 52.966 52.037 0.021 0.000 0.985 191 A CB -0.488 18.520 19.000 0.013 0.000 0.858 191 A HN 0.532 nan 8.150 nan 0.000 0.496 192 E N -2.230 117.982 120.200 0.020 0.000 2.753 192 E HA 0.032 4.381 4.350 -0.001 0.000 0.218 192 E C 0.762 177.342 176.600 -0.034 0.000 0.956 192 E CA 0.461 56.851 56.400 -0.016 0.000 1.244 192 E CB 0.354 30.040 29.700 -0.024 0.000 1.114 192 E HN 0.381 nan 8.360 nan 0.000 0.530 193 T N 0.466 115.053 114.554 0.054 0.000 2.737 193 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 193 T C 1.746 176.501 174.700 0.092 0.000 1.038 193 T CA 0.945 63.131 62.100 0.143 0.000 1.144 193 T CB -0.017 68.966 68.868 0.192 0.000 0.866 193 T HN 0.138 nan 8.240 nan 0.000 0.434 194 R N 0.797 121.338 120.500 0.068 0.000 2.073 194 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 194 R C 2.598 178.908 176.300 0.018 0.000 1.134 194 R CA 1.471 57.610 56.100 0.065 0.000 0.952 194 R CB -0.283 30.055 30.300 0.063 0.000 0.850 194 R HN 0.528 nan 8.270 nan 0.000 0.433 195 E N 0.818 121.001 120.200 -0.028 0.000 2.153 195 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 195 E C 2.033 178.559 176.600 -0.123 0.000 0.988 195 E CA 1.117 57.483 56.400 -0.056 0.000 0.811 195 E CB 0.113 29.777 29.700 -0.061 0.000 0.746 195 E HN 0.158 nan 8.360 nan 0.000 0.466 196 R N -0.536 119.801 120.500 -0.273 0.000 2.119 196 R HA -0.016 4.324 4.340 -0.001 0.000 0.222 196 R C 2.246 178.325 176.300 -0.369 0.000 1.088 196 R CA 1.611 57.374 56.100 -0.562 0.000 0.984 196 R CB 0.038 29.535 30.300 -1.338 0.000 0.884 196 R HN 0.142 nan 8.270 nan 0.000 0.447 197 T N 0.014 114.524 114.554 -0.074 0.000 2.732 197 T HA -0.076 4.274 4.350 -0.001 0.000 0.261 197 T C 1.672 176.525 174.700 0.255 0.000 1.040 197 T CA 1.073 63.368 62.100 0.325 0.000 1.145 197 T CB -0.087 69.008 68.868 0.379 0.000 0.866 197 T HN 0.226 nan 8.240 nan 0.000 0.427 198 R N 0.851 121.427 120.500 0.127 0.000 2.127 198 R HA -0.073 4.267 4.340 -0.001 0.000 0.238 198 R C 2.542 178.902 176.300 0.100 0.000 1.134 198 R CA 1.275 57.437 56.100 0.103 0.000 0.975 198 R CB -0.157 30.176 30.300 0.054 0.000 0.865 198 R HN 0.530 nan 8.270 nan 0.000 0.447 199 E N -0.155 120.084 120.200 0.066 0.000 2.072 199 E HA -0.237 4.113 4.350 -0.001 0.000 0.191 199 E C 1.616 178.282 176.600 0.110 0.000 0.985 199 E CA 1.061 57.489 56.400 0.047 0.000 0.801 199 E CB -0.072 29.617 29.700 -0.018 0.000 0.750 199 E HN 0.355 nan 8.360 nan 0.000 0.452 200 Y N 0.702 121.038 120.300 0.060 0.000 2.145 200 Y HA -0.164 4.385 4.550 -0.001 0.000 0.286 200 Y C 2.121 178.094 175.900 0.123 0.000 1.145 200 Y CA 1.880 60.059 58.100 0.132 0.000 1.148 200 Y CB -0.517 38.127 38.460 0.307 0.000 0.981 200 Y HN 0.121 nan 8.280 nan 0.000 0.507 201 A N 0.493 123.536 122.820 0.371 0.000 1.933 201 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 201 A C 2.374 180.008 177.584 0.084 0.000 1.175 201 A CA 1.761 53.928 52.037 0.216 0.000 0.628 201 A CB -0.801 18.301 19.000 0.170 0.000 0.814 201 A HN 0.548 nan 8.150 nan 0.000 0.444 202 R N -0.240 120.302 120.500 0.071 0.000 2.092 202 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 202 R C 2.199 178.504 176.300 0.008 0.000 1.119 202 R CA 1.778 57.900 56.100 0.036 0.000 0.970 202 R CB -0.234 30.087 30.300 0.035 0.000 0.864 202 R HN 0.514 nan 8.270 nan 0.000 0.440 203 K N 0.315 120.702 120.400 -0.022 0.000 2.211 203 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 203 K C 1.959 178.504 176.600 -0.091 0.000 1.050 203 K CA 0.893 57.143 56.287 -0.061 0.000 0.945 203 K CB 0.090 32.520 32.500 -0.116 0.000 0.732 203 K HN 0.215 nan 8.250 nan 0.000 0.451 204 L N -0.253 120.907 121.223 -0.105 0.000 2.068 204 L HA -0.020 4.320 4.340 -0.001 0.000 0.204 204 L C 2.497 179.329 176.870 -0.063 0.000 1.076 204 L CA 0.921 55.698 54.840 -0.105 0.000 0.753 204 L CB -0.479 41.537 42.059 -0.070 0.000 0.910 204 L HN 0.172 nan 8.230 nan 0.000 0.439 205 A N -0.012 122.796 122.820 -0.021 0.000 2.019 205 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 205 A C 1.699 179.293 177.584 0.017 0.000 1.164 205 A CA 1.499 53.535 52.037 -0.001 0.000 0.644 205 A CB -0.436 18.574 19.000 0.017 0.000 0.805 205 A HN 0.449 nan 8.150 nan 0.000 0.449 206 N N -0.076 118.640 118.700 0.027 0.000 2.268 206 N HA 0.049 4.788 4.740 -0.001 0.000 0.204 206 N C 0.396 175.996 175.510 0.149 0.000 1.124 206 N CA 0.767 53.873 53.050 0.093 0.000 0.838 206 N CB 0.287 38.828 38.487 0.090 0.000 0.994 206 N HN 0.652 nan 8.380 nan 0.000 0.489 207 S N -0.667 115.006 115.700 -0.044 0.000 2.753 207 S HA 0.651 5.120 4.470 -0.001 0.000 0.302 207 S C 0.170 174.265 174.600 -0.843 0.000 1.104 207 S CA -0.842 57.138 58.200 -0.368 0.000 0.968 207 S CB 1.245 64.266 63.200 -0.299 0.000 1.278 207 S HN 0.031 nan 8.310 nan 0.000 0.549 208 A N 1.417 123.359 122.820 -1.462 0.000 2.899 208 A HA 0.362 4.681 4.320 -0.001 0.000 0.287 208 A C 1.281 178.589 177.584 -0.460 0.000 1.715 208 A CA 0.233 51.580 52.037 -1.150 0.000 1.393 208 A CB -1.494 16.700 19.000 -1.343 0.000 1.070 208 A HN 0.889 nan 8.150 nan 0.000 0.587 209 T N 1.201 115.611 114.554 -0.241 0.000 2.881 209 T HA -0.201 4.149 4.350 -0.001 0.000 0.270 209 T C 1.566 176.271 174.700 0.008 0.000 1.068 209 T CA 2.014 64.055 62.100 -0.098 0.000 1.131 209 T CB -0.445 68.398 68.868 -0.042 0.000 0.871 209 T HN 0.672 nan 8.240 nan 0.000 0.479 210 Y N 1.652 121.874 120.300 -0.130 0.000 2.242 210 Y HA 0.223 4.772 4.550 -0.001 0.000 0.291 210 Y C 2.465 178.287 175.900 -0.129 0.000 1.137 210 Y CA 0.542 58.581 58.100 -0.100 0.000 1.181 210 Y CB -1.118 37.301 38.460 -0.068 0.000 0.989 210 Y HN 0.299 nan 8.280 nan 0.000 0.527 211 A N -0.222 122.525 122.820 -0.122 0.000 1.897 211 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 211 A C 2.382 179.855 177.584 -0.185 0.000 1.181 211 A CA 2.109 54.001 52.037 -0.242 0.000 0.620 211 A CB -1.458 17.386 19.000 -0.261 0.000 0.821 211 A HN 0.399 nan 8.150 nan 0.000 0.443 212 V N -2.138 117.685 119.914 -0.153 0.000 2.407 212 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 212 V C 2.159 178.213 176.094 -0.067 0.000 1.055 212 V CA 2.654 64.887 62.300 -0.111 0.000 1.049 212 V CB -1.259 30.502 31.823 -0.103 0.000 0.662 212 V HN 0.355 nan 8.190 nan 0.000 0.455 213 S N 1.030 116.707 115.700 -0.038 0.000 2.355 213 S HA -0.168 4.302 4.470 -0.001 0.000 0.222 213 S C 1.911 176.485 174.600 -0.044 0.000 1.031 213 S CA 2.011 60.208 58.200 -0.004 0.000 0.993 213 S CB -0.776 62.459 63.200 0.057 0.000 0.859 213 S HN 0.779 nan 8.310 nan 0.000 0.453 214 N N 0.877 119.512 118.700 -0.108 0.000 2.166 214 N HA -0.012 4.728 4.740 -0.001 0.000 0.186 214 N C 1.669 177.069 175.510 -0.183 0.000 1.019 214 N CA 1.036 53.972 53.050 -0.189 0.000 0.856 214 N CB -0.238 38.048 38.487 -0.336 0.000 0.993 214 N HN 0.317 nan 8.380 nan 0.000 0.426 215 I N 1.450 121.926 120.570 -0.157 0.000 2.226 215 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 215 I C 2.629 178.700 176.117 -0.076 0.000 1.100 215 I CA 0.955 62.179 61.300 -0.127 0.000 1.374 215 I CB -0.206 37.730 38.000 -0.108 0.000 1.057 215 I HN 0.132 nan 8.210 nan 0.000 0.413 216 K N 1.708 122.080 120.400 -0.048 0.000 2.057 216 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 216 K C 2.051 178.651 176.600 0.001 0.000 1.049 216 K CA 1.706 57.988 56.287 -0.008 0.000 0.931 216 K CB -0.345 32.164 32.500 0.014 0.000 0.714 216 K HN 0.323 nan 8.250 nan 0.000 0.440 217 L N 0.611 121.826 121.223 -0.013 0.000 2.056 217 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 217 L C 2.797 179.711 176.870 0.074 0.000 1.078 217 L CA 1.154 56.015 54.840 0.034 0.000 0.749 217 L CB -0.678 41.389 42.059 0.014 0.000 0.901 217 L HN 0.186 nan 8.230 nan 0.000 0.433 218 A N 0.488 123.255 122.820 -0.090 0.000 1.873 218 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 218 A C 1.496 179.127 177.584 0.078 0.000 1.193 218 A CA 1.172 53.141 52.037 -0.113 0.000 0.629 218 A CB -0.730 18.148 19.000 -0.203 0.000 0.826 218 A HN 0.250 nan 8.150 nan 0.000 0.447 222 G N 2.398 111.273 108.800 0.124 0.000 2.448 222 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 222 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 222 G C 1.479 176.399 174.900 0.035 0.000 1.135 222 G CA 1.133 46.305 45.100 0.119 0.000 0.784 222 G HN 0.390 nan 8.290 nan 0.000 0.543 223 K N 0.221 120.636 120.400 0.024 0.000 2.280 223 K HA 0.015 4.335 4.320 -0.001 0.000 0.202 223 K C 0.464 177.057 176.600 -0.012 0.000 1.047 223 K CA 0.633 56.924 56.287 0.007 0.000 0.942 223 K CB 0.032 32.536 32.500 0.007 0.000 0.739 223 K HN 0.153 nan 8.250 nan 0.000 0.457 227 L N 1.670 122.895 121.223 0.003 0.000 2.010 227 L HA -0.213 4.127 4.340 -0.001 0.000 0.219 227 L C 1.756 178.633 176.870 0.011 0.000 1.077 227 L CA 2.480 57.325 54.840 0.009 0.000 0.773 227 L CB -0.609 41.454 42.059 0.007 0.000 0.892 227 L HN 0.655 nan 8.230 nan 0.000 0.436 228 N N -0.828 117.876 118.700 0.008 0.000 2.272 228 N HA -0.159 4.581 4.740 -0.001 0.000 0.185 228 N C 1.547 177.065 175.510 0.013 0.000 1.014 228 N CA 1.945 55.001 53.050 0.009 0.000 0.870 228 N CB 0.187 38.678 38.487 0.005 0.000 0.975 228 N HN 0.488 nan 8.380 nan 0.000 0.433 229 V N -3.017 116.905 119.914 0.013 0.000 3.565 229 V HA 0.380 4.500 4.120 -0.001 0.000 0.260 229 V C 2.259 178.379 176.094 0.043 0.000 1.231 229 V CA 0.705 63.017 62.300 0.020 0.000 1.100 229 V CB -0.259 31.566 31.823 0.005 0.000 0.807 229 V HN 0.151 nan 8.190 nan 0.000 0.454 230 A N 1.300 124.145 122.820 0.041 0.000 1.972 230 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 230 A C 2.100 179.745 177.584 0.101 0.000 1.169 230 A CA 2.023 54.109 52.037 0.082 0.000 0.635 230 A CB -0.621 18.412 19.000 0.055 0.000 0.810 230 A HN 0.554 nan 8.150 nan 0.000 0.446 231 I N -1.007 119.594 120.570 0.052 0.000 2.830 231 I HA -0.157 4.012 4.170 -0.001 0.000 0.263 231 I C 2.449 178.582 176.117 0.026 0.000 1.230 231 I CA 0.441 61.757 61.300 0.027 0.000 1.480 231 I CB -0.246 37.761 38.000 0.012 0.000 1.095 231 I HN 0.216 nan 8.210 nan 0.000 0.455 232 R N 0.136 120.667 120.500 0.051 0.000 2.073 232 R HA -0.156 4.184 4.340 -0.001 0.000 0.229 232 R C 2.205 178.552 176.300 0.079 0.000 1.120 232 R CA 1.287 57.417 56.100 0.050 0.000 0.967 232 R CB -0.988 29.343 30.300 0.051 0.000 0.862 232 R HN 0.336 nan 8.270 nan 0.000 0.436 233 Y N 2.469 122.749 120.300 -0.033 0.000 2.145 233 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 233 Y C 2.368 178.234 175.900 -0.057 0.000 1.145 233 Y CA 1.852 59.928 58.100 -0.040 0.000 1.148 233 Y CB -0.388 38.050 38.460 -0.037 0.000 0.981 233 Y HN 0.194 nan 8.280 nan 0.000 0.507 234 E N -0.547 119.580 120.200 -0.121 0.000 2.118 234 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 234 E C 2.278 178.747 176.600 -0.218 0.000 0.992 234 E CA 1.247 57.507 56.400 -0.234 0.000 0.804 234 E CB -0.662 28.971 29.700 -0.111 0.000 0.741 234 E HN 0.602 nan 8.360 nan 0.000 0.458 235 G N 0.430 109.155 108.800 -0.126 0.000 2.448 235 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 235 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 235 G C 1.392 176.217 174.900 -0.125 0.000 1.135 235 G CA 0.287 45.321 45.100 -0.109 0.000 0.784 235 G HN 0.167 nan 8.290 nan 0.000 0.543 236 E N 0.289 120.415 120.200 -0.124 0.000 2.170 236 E HA 0.098 4.448 4.350 -0.001 0.000 0.191 236 E C 2.601 179.090 176.600 -0.185 0.000 0.981 236 E CA 0.111 56.448 56.400 -0.104 0.000 0.830 236 E CB -0.156 29.522 29.700 -0.036 0.000 0.775 236 E HN 0.410 nan 8.360 nan 0.000 0.470 237 L N 0.714 121.759 121.223 -0.297 0.000 2.141 237 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 237 L C 2.625 179.266 176.870 -0.382 0.000 1.094 237 L CA 0.974 55.601 54.840 -0.355 0.000 0.763 237 L CB -0.174 41.611 42.059 -0.458 0.000 0.908 237 L HN 0.101 nan 8.230 nan 0.000 0.437 238 Q N 0.244 119.809 119.800 -0.393 0.000 2.083 238 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 238 Q C 1.982 177.633 176.000 -0.580 0.000 0.969 238 Q CA 1.490 56.949 55.803 -0.573 0.000 0.838 238 Q CB -0.016 28.364 28.738 -0.596 0.000 0.900 238 Q HN 0.337 nan 8.270 nan 0.000 0.436 239 N N 0.059 118.587 118.700 -0.287 0.000 2.094 239 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 239 N C 1.660 177.140 175.510 -0.052 0.000 1.023 239 N CA 1.409 54.422 53.050 -0.061 0.000 0.857 239 N CB -0.318 38.170 38.487 0.002 0.000 1.013 239 N HN 0.308 nan 8.380 nan 0.000 0.426 240 L N 0.594 121.738 121.223 -0.132 0.000 2.083 240 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 240 L C 2.211 178.986 176.870 -0.159 0.000 1.083 240 L CA 0.763 55.545 54.840 -0.097 0.000 0.752 240 L CB -0.354 41.624 42.059 -0.136 0.000 0.899 240 L HN 0.147 nan 8.230 nan 0.000 0.433 241 L N -1.771 119.246 121.223 -0.344 0.000 2.093 241 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 241 L C 2.456 179.306 176.870 -0.034 0.000 1.085 241 L CA 0.872 55.518 54.840 -0.323 0.000 0.755 241 L CB -0.542 41.250 42.059 -0.444 0.000 0.904 241 L HN 0.156 nan 8.230 nan 0.000 0.435 242 F N 0.739 120.649 119.950 -0.066 0.000 2.333 242 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 242 F C 2.290 178.096 175.800 0.010 0.000 1.083 242 F CA 1.036 59.023 58.000 -0.022 0.000 1.395 242 F CB -0.555 38.429 39.000 -0.025 0.000 1.056 242 F HN 0.025 nan 8.300 nan 0.000 0.529 243 R N -0.592 120.030 120.500 0.204 0.000 2.362 243 R HA 0.127 4.467 4.340 -0.001 0.000 0.227 243 R C 0.910 177.304 176.300 0.156 0.000 0.905 243 R CA 0.179 56.370 56.100 0.151 0.000 1.067 243 R CB 0.116 30.491 30.300 0.124 0.000 1.078 243 R HN 0.150 nan 8.270 nan 0.000 0.516 244 S N -0.063 115.748 115.700 0.186 0.000 2.632 244 S HA 0.126 4.596 4.470 -0.001 0.000 0.267 244 S C 0.897 175.606 174.600 0.181 0.000 1.276 244 S CA -0.716 57.622 58.200 0.231 0.000 0.998 244 S CB 1.704 65.117 63.200 0.355 0.000 0.953 244 S HN 0.118 nan 8.310 nan 0.000 0.547 245 E N 0.493 120.793 120.200 0.166 0.000 2.072 245 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 245 E C 1.091 177.800 176.600 0.183 0.000 0.982 245 E CA 1.159 57.642 56.400 0.139 0.000 0.803 245 E CB -0.148 29.616 29.700 0.107 0.000 0.755 245 E HN 0.663 nan 8.360 nan 0.000 0.453 246 D N 0.746 121.296 120.400 0.250 0.000 2.144 246 D HA -0.137 4.503 4.640 -0.001 0.000 0.199 246 D C 1.853 178.381 176.300 0.379 0.000 0.984 246 D CA 1.186 55.419 54.000 0.388 0.000 0.834 246 D CB -0.233 40.828 40.800 0.435 0.000 0.955 246 D HN 0.153 nan 8.370 nan 0.000 0.465 247 A N 0.786 123.759 122.820 0.256 0.000 1.933 247 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 247 A C 2.091 179.794 177.584 0.199 0.000 1.175 247 A CA 1.744 53.915 52.037 0.222 0.000 0.628 247 A CB -0.409 18.711 19.000 0.200 0.000 0.814 247 A HN 0.181 nan 8.150 nan 0.000 0.444 248 K N -0.440 120.058 120.400 0.164 0.000 2.007 248 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 248 K C 2.087 178.749 176.600 0.104 0.000 1.047 248 K CA 1.612 57.968 56.287 0.115 0.000 0.937 248 K CB -0.163 32.390 32.500 0.088 0.000 0.718 248 K HN 0.348 nan 8.250 nan 0.000 0.438 249 E N 0.184 120.447 120.200 0.105 0.000 2.118 249 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 249 E C 1.715 178.321 176.600 0.009 0.000 0.992 249 E CA 1.935 58.355 56.400 0.033 0.000 0.804 249 E CB -0.616 29.086 29.700 0.004 0.000 0.741 249 E HN 0.441 nan 8.360 nan 0.000 0.458 250 G N 0.477 109.372 108.800 0.158 0.000 2.394 250 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.214 250 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.214 250 G C 1.606 176.629 174.900 0.205 0.000 1.176 250 G CA 0.780 46.022 45.100 0.237 0.000 0.786 250 G HN 0.317 nan 8.290 nan 0.000 0.533 251 L N 0.743 122.077 121.223 0.184 0.000 2.201 251 L HA -0.031 4.308 4.340 -0.001 0.000 0.212 251 L C 3.046 180.031 176.870 0.191 0.000 1.105 251 L CA 1.055 56.004 54.840 0.183 0.000 0.775 251 L CB -0.249 41.890 42.059 0.133 0.000 0.913 251 L HN 0.364 nan 8.230 nan 0.000 0.440 252 S N -0.054 115.716 115.700 0.116 0.000 2.336 252 S HA -0.110 4.360 4.470 -0.001 0.000 0.216 252 S C 2.235 176.863 174.600 0.047 0.000 1.032 252 S CA 1.051 59.290 58.200 0.066 0.000 0.973 252 S CB -0.130 63.086 63.200 0.027 0.000 0.888 252 S HN 0.381 nan 8.310 nan 0.000 0.455 253 A N 1.091 123.921 122.820 0.017 0.000 1.927 253 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 253 A C 2.056 179.663 177.584 0.039 0.000 1.185 253 A CA 2.125 54.150 52.037 -0.020 0.000 0.639 253 A CB -1.333 17.601 19.000 -0.109 0.000 0.820 253 A HN 0.744 nan 8.150 nan 0.000 0.451 254 F N -0.078 119.863 119.950 -0.014 0.000 2.134 254 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 254 F C 1.731 177.533 175.800 0.004 0.000 1.097 254 F CA 1.768 59.775 58.000 0.010 0.000 1.264 254 F CB -0.283 38.741 39.000 0.041 0.000 1.001 254 F HN 0.142 nan 8.300 nan 0.000 0.479 255 L N -0.090 121.066 121.223 -0.112 0.000 2.610 255 L HA -0.011 4.328 4.340 -0.001 0.000 0.232 255 L C 0.986 177.754 176.870 -0.171 0.000 1.149 255 L CA 0.813 55.526 54.840 -0.212 0.000 0.872 255 L CB -0.286 41.772 42.059 -0.002 0.000 0.992 255 L HN 0.215 nan 8.230 nan 0.000 0.447 256 E N -0.738 119.382 120.200 -0.133 0.000 2.660 256 E HA 0.064 4.413 4.350 -0.001 0.000 0.216 256 E C -0.166 176.369 176.600 -0.108 0.000 0.986 256 E CA -0.175 56.164 56.400 -0.101 0.000 1.037 256 E CB 0.569 30.231 29.700 -0.063 0.000 1.041 256 E HN 0.160 nan 8.360 nan 0.000 0.480 257 K N 1.433 121.741 120.400 -0.153 0.000 2.975 257 K HA -0.265 4.054 4.320 -0.001 0.000 0.257 257 K C 0.017 176.573 176.600 -0.072 0.000 1.005 257 K CA 0.873 57.087 56.287 -0.122 0.000 0.738 257 K CB -1.542 30.891 32.500 -0.112 0.000 1.236 257 K HN 0.330 nan 8.250 nan 0.000 0.483 258 R N -0.109 120.352 120.500 -0.065 0.000 2.919 258 R HA 0.363 4.702 4.340 -0.001 0.000 0.260 258 R C -0.521 175.738 176.300 -0.069 0.000 1.067 258 R CA -1.146 54.917 56.100 -0.061 0.000 1.003 258 R CB 1.016 31.276 30.300 -0.067 0.000 1.192 258 R HN 0.124 nan 8.270 nan 0.000 0.488 259 Q N 1.610 121.360 119.800 -0.083 0.000 2.313 259 Q HA 0.231 4.571 4.340 -0.001 0.000 0.266 259 Q C -2.043 173.819 176.000 -0.231 0.000 0.989 259 Q CA -1.682 54.050 55.803 -0.118 0.000 0.890 259 Q CB 0.860 29.542 28.738 -0.092 0.000 1.200 259 Q HN 0.393 nan 8.270 nan 0.000 0.396 260 P HA 0.082 nan 4.420 nan 0.000 0.275 260 P C -1.025 175.780 177.300 -0.824 0.000 1.227 260 P CA -0.308 62.328 63.100 -0.774 0.000 0.781 260 P CB 0.572 31.413 31.700 -1.433 0.000 0.906 261 N N 3.114 121.460 118.700 -0.591 0.000 2.949 261 N HA 0.089 4.829 4.740 -0.001 0.000 0.243 261 N C -0.941 174.447 175.510 -0.203 0.000 1.113 261 N CA -0.547 52.306 53.050 -0.328 0.000 0.980 261 N CB -0.034 38.357 38.487 -0.160 0.000 1.256 261 N HN 0.348 nan 8.380 nan 0.000 0.508 262 W N 2.352 123.666 121.300 0.023 0.000 2.223 262 W HA 0.096 4.755 4.660 -0.001 0.000 0.334 262 W C 1.359 177.890 176.519 0.020 0.000 1.334 262 W CA -0.664 56.697 57.345 0.026 0.000 1.246 262 W CB 0.919 30.393 29.460 0.024 0.000 1.184 262 W HN 0.274 nan 8.180 nan 0.000 0.563 263 K N 1.568 122.142 120.400 0.290 0.000 2.412 263 K HA 0.202 4.522 4.320 -0.001 0.000 0.202 263 K C 1.359 178.023 176.600 0.107 0.000 1.102 263 K CA 0.427 56.805 56.287 0.152 0.000 1.027 263 K CB 1.006 33.568 32.500 0.104 0.000 0.931 263 K HN 0.793 nan 8.250 nan 0.000 0.557 264 G N 2.112 110.989 108.800 0.129 0.000 2.176 264 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 264 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 264 G C 0.154 175.031 174.900 -0.038 0.000 0.979 264 G CA 0.710 45.839 45.100 0.047 0.000 0.641 264 G HN 0.388 nan 8.290 nan 0.000 0.530 265 I N 0.000 120.571 120.570 0.002 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 265 I CA 0.000 61.240 61.300 -0.101 0.000 1.566 265 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494