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 2ajr_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXVLTVTLNP ALDREIFIED FQVNRLYRIN DLSKTQXSPG GKGINVSIAL DATA SEQUENCE SKLGVPSVAT GFVGGYXGKI LVEELRKISK LITTNFVYVE GETRENIEII DATA SEQUENCE DEKNKTITAI NFPGPDVTDX DVNHFLRRYK XTLSKVDCVV ISGSIPPGVN DATA SEQUENCE EGICNELVRL ARERGVFVFV EQTPRLLERI YEGPEFPNVV KPDLRGNHAS DATA SEQUENCE FLGVDLKTFD DYVKLAEKLA EKSQVSVVSY EVKNDIVATR EGVWLIRSKE DATA SEQUENCE EIDTSHLLGA GDAYVAGXVY YFIKHGANFL EXAKFGFASA LAATRRKEKY DATA SEQUENCE XPDLEAIKKE YDHFTVERVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.312 175.328 -0.026 0.000 0.993 0 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 0 H CB 0.000 29.709 29.762 -0.089 0.000 1.292 3 L N 4.295 125.533 121.223 0.025 0.000 2.296 3 L HA 0.933 5.273 4.340 0.000 0.000 0.286 3 L C 0.284 177.180 176.870 0.043 0.000 1.023 3 L CA 0.443 55.283 54.840 -0.001 0.000 0.812 3 L CB 1.872 43.906 42.059 -0.043 0.000 1.223 3 L HN 0.968 nan 8.230 nan 0.000 0.421 4 T N 2.163 116.737 114.554 0.033 0.000 2.855 4 T HA 0.763 5.113 4.350 0.000 0.000 0.281 4 T C -0.582 174.180 174.700 0.103 0.000 1.007 4 T CA -0.758 61.385 62.100 0.072 0.000 1.009 4 T CB 1.521 70.426 68.868 0.062 0.000 0.983 4 T HN 0.360 nan 8.240 nan 0.000 0.455 5 V N 2.943 122.948 119.914 0.150 0.000 2.448 5 V HA 0.587 4.707 4.120 0.000 0.000 0.295 5 V C -0.068 176.113 176.094 0.145 0.000 1.025 5 V CA -0.663 61.752 62.300 0.191 0.000 0.859 5 V CB 1.706 33.676 31.823 0.245 0.000 0.988 5 V HN 1.152 nan 8.190 nan 0.000 0.431 6 T N 6.040 120.691 114.554 0.162 0.000 3.009 6 T HA 0.393 4.743 4.350 0.000 0.000 0.346 6 T C 0.906 175.662 174.700 0.092 0.000 1.092 6 T CA -0.326 61.854 62.100 0.134 0.000 1.080 6 T CB 0.880 69.857 68.868 0.181 0.000 1.037 6 T HN 0.400 nan 8.240 nan 0.000 0.487 7 L N 1.574 122.812 121.223 0.025 0.000 2.313 7 L HA 0.182 4.522 4.340 0.000 0.000 0.214 7 L C 1.166 178.120 176.870 0.139 0.000 1.119 7 L CA 0.741 55.591 54.840 0.017 0.000 0.809 7 L CB 0.076 42.119 42.059 -0.028 0.000 0.933 7 L HN 0.402 nan 8.230 nan 0.000 0.449 8 N N -0.072 118.678 118.700 0.083 0.000 2.752 8 N HA 0.212 4.952 4.740 0.000 0.000 0.260 8 N C -2.606 172.932 175.510 0.047 0.000 1.562 8 N CA -1.785 51.306 53.050 0.069 0.000 0.788 8 N CB 0.879 39.394 38.487 0.046 0.000 1.192 8 N HN -0.124 nan 8.380 nan 0.000 0.503 9 P HA 0.337 nan 4.420 nan 0.000 0.272 9 P C -1.038 176.261 177.300 -0.002 0.000 1.240 9 P CA -0.387 62.715 63.100 0.005 0.000 0.791 9 P CB 1.184 32.844 31.700 -0.066 0.000 0.978 10 A N 1.257 124.076 122.820 -0.003 0.000 2.498 10 A HA 0.607 4.927 4.320 0.000 0.000 0.298 10 A C -0.910 176.667 177.584 -0.010 0.000 1.075 10 A CA -0.854 51.185 52.037 0.004 0.000 0.714 10 A CB 1.001 20.018 19.000 0.027 0.000 1.299 10 A HN 0.458 nan 8.150 nan 0.000 0.407 11 L N 2.331 123.546 121.223 -0.014 0.000 2.260 11 L HA 0.262 4.602 4.340 0.000 0.000 0.289 11 L C -0.701 176.166 176.870 -0.006 0.000 1.057 11 L CA -0.616 54.213 54.840 -0.019 0.000 0.811 11 L CB 0.844 42.883 42.059 -0.034 0.000 1.184 11 L HN 0.619 nan 8.230 nan 0.000 0.429 12 D N 3.515 123.913 120.400 -0.004 0.000 2.308 12 D HA 0.180 4.820 4.640 0.000 0.000 0.251 12 D C -0.010 176.275 176.300 -0.026 0.000 1.127 12 D CA -0.139 53.857 54.000 -0.007 0.000 0.876 12 D CB 1.522 42.321 40.800 -0.001 0.000 1.176 12 D HN 0.234 nan 8.370 nan 0.000 0.446 13 R N 1.932 122.407 120.500 -0.042 0.000 2.310 13 R HA 0.211 4.551 4.340 0.000 0.000 0.316 13 R C -0.781 175.432 176.300 -0.145 0.000 1.004 13 R CA -0.459 55.595 56.100 -0.076 0.000 0.900 13 R CB 0.495 30.759 30.300 -0.060 0.000 1.152 13 R HN 0.276 nan 8.270 nan 0.000 0.513 14 E N 4.515 124.592 120.200 -0.206 0.000 2.174 14 E HA 0.356 4.706 4.350 0.000 0.000 0.282 14 E C -0.483 175.715 176.600 -0.670 0.000 0.992 14 E CA -0.365 55.786 56.400 -0.415 0.000 0.803 14 E CB 1.811 31.294 29.700 -0.362 0.000 1.090 14 E HN 0.461 nan 8.360 nan 0.000 0.396 15 I N 3.158 123.252 120.570 -0.793 0.000 2.466 15 I HA 0.297 4.467 4.170 0.000 0.000 0.289 15 I C -1.101 174.527 176.117 -0.816 0.000 1.026 15 I CA -0.835 60.058 61.300 -0.678 0.000 1.078 15 I CB 1.071 38.822 38.000 -0.416 0.000 1.249 15 I HN 0.397 nan 8.210 nan 0.000 0.429 16 F N 7.018 126.890 119.950 -0.130 0.000 2.332 16 F HA 0.557 5.084 4.527 -0.000 0.000 0.368 16 F C 0.006 175.734 175.800 -0.119 0.000 1.110 16 F CA -0.610 57.320 58.000 -0.116 0.000 1.087 16 F CB 0.728 39.682 39.000 -0.075 0.000 1.235 16 F HN 0.142 nan 8.300 nan 0.000 0.470 17 I N 3.006 123.557 120.570 -0.032 0.000 2.468 17 I HA 0.251 4.421 4.170 0.000 0.000 0.285 17 I C -0.329 175.804 176.117 0.026 0.000 1.039 17 I CA -0.662 60.598 61.300 -0.066 0.000 1.074 17 I CB 1.769 39.571 38.000 -0.330 0.000 1.228 17 I HN 0.472 nan 8.210 nan 0.000 0.436 18 E N 3.944 124.196 120.200 0.086 0.000 2.354 18 E HA 0.078 4.428 4.350 0.000 0.000 0.269 18 E C -0.318 176.368 176.600 0.144 0.000 1.036 18 E CA -0.151 56.312 56.400 0.106 0.000 0.876 18 E CB 0.679 30.435 29.700 0.093 0.000 1.009 18 E HN 0.587 nan 8.360 nan 0.000 0.416 19 D N 1.772 122.257 120.400 0.141 0.000 2.705 19 D HA -0.241 4.399 4.640 0.000 0.000 0.240 19 D C -1.206 175.229 176.300 0.226 0.000 1.137 19 D CA 0.257 54.350 54.000 0.155 0.000 0.677 19 D CB -1.289 39.591 40.800 0.134 0.000 1.049 19 D HN 0.269 nan 8.370 nan 0.000 0.427 20 F N 1.659 121.618 119.950 0.015 0.000 2.472 20 F HA 0.424 4.951 4.527 0.000 0.000 0.364 20 F C 0.026 175.862 175.800 0.059 0.000 1.090 20 F CA 0.131 58.093 58.000 -0.063 0.000 1.188 20 F CB 0.570 39.464 39.000 -0.176 0.000 1.105 20 F HN 0.040 nan 8.300 nan 0.000 0.536 21 Q N 4.522 124.110 119.800 -0.352 0.000 2.423 21 Q HA 0.383 4.723 4.340 0.000 0.000 0.278 21 Q C -0.865 174.875 176.000 -0.434 0.000 1.097 21 Q CA -1.056 54.533 55.803 -0.358 0.000 0.809 21 Q CB 2.176 30.864 28.738 -0.082 0.000 1.391 21 Q HN 0.450 nan 8.270 nan 0.000 0.428 22 V N 2.713 122.425 119.914 -0.338 0.000 2.788 22 V HA -0.051 4.069 4.120 0.000 0.000 0.307 22 V C 1.002 177.037 176.094 -0.099 0.000 1.069 22 V CA 1.107 63.284 62.300 -0.205 0.000 1.173 22 V CB 0.040 31.786 31.823 -0.128 0.000 0.925 22 V HN 0.935 nan 8.190 nan 0.000 0.492 23 N N 2.243 120.916 118.700 -0.045 0.000 2.882 23 N HA -0.157 4.583 4.740 0.000 0.000 0.249 23 N C -0.191 175.293 175.510 -0.043 0.000 1.079 23 N CA 1.014 54.047 53.050 -0.028 0.000 0.800 23 N CB -0.508 37.958 38.487 -0.036 0.000 1.124 23 N HN 0.803 nan 8.380 nan 0.000 0.557 24 R N -0.292 120.182 120.500 -0.044 0.000 2.807 24 R HA 0.566 4.906 4.340 0.000 0.000 0.276 24 R C -0.619 175.573 176.300 -0.179 0.000 0.979 24 R CA -1.115 54.879 56.100 -0.178 0.000 0.928 24 R CB 1.362 31.446 30.300 -0.360 0.000 1.191 24 R HN 0.089 nan 8.270 nan 0.000 0.471 25 L N 1.726 122.811 121.223 -0.229 0.000 2.305 25 L HA 0.345 4.685 4.340 0.000 0.000 0.281 25 L C -1.405 175.288 176.870 -0.296 0.000 1.085 25 L CA -0.053 54.713 54.840 -0.124 0.000 0.813 25 L CB 0.386 42.405 42.059 -0.066 0.000 1.157 25 L HN 0.430 nan 8.230 nan 0.000 0.436 26 Y N 4.506 124.852 120.300 0.076 0.000 2.326 26 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 26 Y C -0.064 175.868 175.900 0.054 0.000 0.962 26 Y CA -0.673 57.474 58.100 0.078 0.000 1.167 26 Y CB 1.208 39.738 38.460 0.117 0.000 1.148 26 Y HN 0.437 nan 8.280 nan 0.000 0.463 27 R N 3.923 124.512 120.500 0.149 0.000 2.220 27 R HA 0.314 4.654 4.340 0.000 0.000 0.340 27 R C -0.484 175.884 176.300 0.114 0.000 1.076 27 R CA -0.532 55.631 56.100 0.106 0.000 0.920 27 R CB 0.419 30.756 30.300 0.062 0.000 1.062 27 R HN 0.513 nan 8.270 nan 0.000 0.469 28 I N 2.964 123.593 120.570 0.099 0.000 2.813 28 I HA -0.099 4.071 4.170 0.000 0.000 0.287 28 I C 0.969 177.123 176.117 0.062 0.000 1.196 28 I CA -0.146 61.201 61.300 0.078 0.000 1.421 28 I CB -0.030 38.001 38.000 0.052 0.000 1.365 28 I HN 0.644 nan 8.210 nan 0.000 0.591 29 N N 3.099 121.835 118.700 0.060 0.000 2.479 29 N HA -0.017 4.723 4.740 0.000 0.000 0.257 29 N C 0.414 175.947 175.510 0.038 0.000 1.232 29 N CA -0.224 52.854 53.050 0.047 0.000 0.920 29 N CB 0.659 39.173 38.487 0.045 0.000 1.105 29 N HN 0.389 nan 8.380 nan 0.000 0.444 30 D N 1.396 121.814 120.400 0.031 0.000 2.271 30 D HA -0.125 4.515 4.640 0.000 0.000 0.207 30 D C 1.081 177.395 176.300 0.024 0.000 0.983 30 D CA 1.154 55.169 54.000 0.025 0.000 0.878 30 D CB -0.023 40.789 40.800 0.021 0.000 0.920 30 D HN 0.481 nan 8.370 nan 0.000 0.479 31 L N -0.210 121.028 121.223 0.025 0.000 2.529 31 L HA 0.126 4.466 4.340 0.000 0.000 0.223 31 L C 0.411 177.299 176.870 0.030 0.000 1.113 31 L CA 0.444 55.298 54.840 0.023 0.000 0.861 31 L CB 0.070 42.139 42.059 0.017 0.000 1.012 31 L HN -0.259 nan 8.230 nan 0.000 0.461 32 S N 0.365 116.089 115.700 0.040 0.000 2.399 32 S HA 0.339 4.809 4.470 0.000 0.000 0.301 32 S C 0.210 174.832 174.600 0.037 0.000 1.093 32 S CA -0.624 57.607 58.200 0.051 0.000 1.077 32 S CB 0.723 63.970 63.200 0.078 0.000 0.980 32 S HN -0.065 nan 8.310 nan 0.000 0.494 33 K N 2.114 122.532 120.400 0.031 0.000 2.118 33 K HA 0.368 4.688 4.320 0.000 0.000 0.264 33 K C 0.270 176.878 176.600 0.014 0.000 1.000 33 K CA -0.511 55.788 56.287 0.021 0.000 0.929 33 K CB 0.359 32.870 32.500 0.019 0.000 1.021 33 K HN 0.407 nan 8.250 nan 0.000 0.463 34 T N 3.549 118.107 114.554 0.007 0.000 2.792 34 T HA 0.036 4.386 4.350 0.000 0.000 0.286 34 T C -0.064 174.635 174.700 -0.001 0.000 0.970 34 T CA 0.432 62.531 62.100 -0.002 0.000 1.187 34 T CB -0.129 68.739 68.868 -0.001 0.000 0.915 34 T HN 0.292 nan 8.240 nan 0.000 0.529 38 P HA 0.514 nan 4.420 nan 0.000 0.268 38 P C 0.244 177.557 177.300 0.021 0.000 1.204 38 P CA 0.389 63.495 63.100 0.010 0.000 0.768 38 P CB 0.581 32.298 31.700 0.028 0.000 0.842 39 G N 0.551 109.360 108.800 0.017 0.000 2.788 39 G HA2 0.728 4.688 3.960 0.000 0.000 0.293 39 G HA3 0.728 4.688 3.960 0.000 0.000 0.293 39 G C -0.713 174.206 174.900 0.032 0.000 1.392 39 G CA -0.546 44.570 45.100 0.026 0.000 0.810 39 G HN 0.748 nan 8.290 nan 0.000 0.508 40 G N -1.129 107.693 108.800 0.037 0.000 2.697 40 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 40 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 40 G C 0.430 175.363 174.900 0.056 0.000 1.179 40 G CA 0.297 45.425 45.100 0.047 0.000 0.765 40 G HN 0.741 nan 8.290 nan 0.000 0.649 41 K N 0.771 121.204 120.400 0.055 0.000 2.002 41 K HA -0.054 4.266 4.320 0.000 0.000 0.209 41 K C 2.856 179.496 176.600 0.066 0.000 1.048 41 K CA 1.668 57.988 56.287 0.055 0.000 0.930 41 K CB -0.301 32.230 32.500 0.051 0.000 0.714 41 K HN 0.762 nan 8.250 nan 0.000 0.438 42 G N 1.655 110.504 108.800 0.081 0.000 2.440 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 42 G C 1.538 176.496 174.900 0.096 0.000 1.154 42 G CA 0.740 45.894 45.100 0.091 0.000 0.767 42 G HN 0.147 nan 8.290 nan 0.000 0.552 43 I N 0.887 121.528 120.570 0.120 0.000 2.252 43 I HA -0.155 4.015 4.170 0.000 0.000 0.245 43 I C 2.354 178.521 176.117 0.084 0.000 1.102 43 I CA 0.767 62.146 61.300 0.132 0.000 1.385 43 I CB -0.171 37.920 38.000 0.152 0.000 1.064 43 I HN 0.083 nan 8.210 nan 0.000 0.414 44 N N 0.372 119.110 118.700 0.064 0.000 2.223 44 N HA -0.114 4.626 4.740 0.000 0.000 0.185 44 N C 1.856 177.386 175.510 0.033 0.000 1.016 44 N CA 0.969 54.044 53.050 0.042 0.000 0.863 44 N CB -0.349 38.160 38.487 0.036 0.000 0.983 44 N HN 0.178 nan 8.380 nan 0.000 0.429 45 V N 0.657 120.596 119.914 0.040 0.000 2.307 45 V HA -0.158 3.962 4.120 0.000 0.000 0.245 45 V C 2.215 178.325 176.094 0.027 0.000 1.045 45 V CA 1.394 63.711 62.300 0.029 0.000 1.024 45 V CB -0.613 31.226 31.823 0.026 0.000 0.651 45 V HN 0.253 nan 8.190 nan 0.000 0.449 46 S N -0.030 115.693 115.700 0.038 0.000 2.374 46 S HA -0.187 4.283 4.470 0.000 0.000 0.227 46 S C 1.849 176.467 174.600 0.029 0.000 1.037 46 S CA 1.891 60.112 58.200 0.036 0.000 1.024 46 S CB -0.372 62.856 63.200 0.047 0.000 0.861 46 S HN 0.501 nan 8.310 nan 0.000 0.456 47 I N 1.523 122.111 120.570 0.029 0.000 2.142 47 I HA -0.220 3.950 4.170 0.000 0.000 0.240 47 I C 2.719 178.831 176.117 -0.008 0.000 1.078 47 I CA 1.122 62.431 61.300 0.015 0.000 1.343 47 I CB -0.578 37.432 38.000 0.017 0.000 1.046 47 I HN 0.265 nan 8.210 nan 0.000 0.405 48 A N 0.969 123.779 122.820 -0.017 0.000 1.917 48 A HA -0.210 4.110 4.320 0.000 0.000 0.219 48 A C 2.312 179.887 177.584 -0.013 0.000 1.182 48 A CA 1.709 53.724 52.037 -0.038 0.000 0.633 48 A CB -0.990 17.993 19.000 -0.029 0.000 0.819 48 A HN 0.412 nan 8.150 nan 0.000 0.448 49 L N 0.191 121.425 121.223 0.019 0.000 2.093 49 L HA -0.164 4.176 4.340 0.000 0.000 0.208 49 L C 3.033 179.927 176.870 0.040 0.000 1.085 49 L CA 1.498 56.368 54.840 0.051 0.000 0.755 49 L CB -0.484 41.611 42.059 0.059 0.000 0.904 49 L HN 0.641 nan 8.230 nan 0.000 0.435 50 S N -0.423 115.290 115.700 0.022 0.000 2.399 50 S HA -0.167 4.303 4.470 0.000 0.000 0.231 50 S C 1.954 176.559 174.600 0.008 0.000 1.022 50 S CA 0.755 58.967 58.200 0.019 0.000 0.983 50 S CB -0.222 62.988 63.200 0.016 0.000 0.803 50 S HN 0.306 nan 8.310 nan 0.000 0.480 51 K N 1.082 121.474 120.400 -0.013 0.000 2.211 51 K HA 0.161 4.481 4.320 0.000 0.000 0.203 51 K C 1.632 178.211 176.600 -0.034 0.000 1.050 51 K CA 0.738 57.007 56.287 -0.031 0.000 0.945 51 K CB -0.388 32.068 32.500 -0.072 0.000 0.732 51 K HN 0.493 nan 8.250 nan 0.000 0.451 52 L N -0.083 121.120 121.223 -0.033 0.000 2.611 52 L HA 0.147 4.487 4.340 0.000 0.000 0.229 52 L C 0.937 177.849 176.870 0.070 0.000 1.137 52 L CA 0.194 55.001 54.840 -0.055 0.000 0.901 52 L CB -0.048 41.886 42.059 -0.209 0.000 1.098 52 L HN 0.298 nan 8.230 nan 0.000 0.456 53 G N 0.342 109.177 108.800 0.058 0.000 2.143 53 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 53 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 53 G C 0.057 174.997 174.900 0.067 0.000 0.981 53 G CA -0.011 45.126 45.100 0.062 0.000 0.665 53 G HN 0.127 nan 8.290 nan 0.000 0.528 54 V N 2.735 122.700 119.914 0.084 0.000 2.370 54 V HA 0.538 4.658 4.120 0.000 0.000 0.283 54 V C -1.403 174.715 176.094 0.039 0.000 1.023 54 V CA -1.573 60.767 62.300 0.067 0.000 0.857 54 V CB 1.833 33.722 31.823 0.110 0.000 0.985 54 V HN 0.218 nan 8.190 nan 0.000 0.443 55 P HA 0.362 nan 4.420 nan 0.000 0.277 55 P C -0.684 176.620 177.300 0.006 0.000 1.240 55 P CA -0.161 62.944 63.100 0.008 0.000 0.798 55 P CB 1.434 33.132 31.700 -0.003 0.000 0.979 56 S N 0.001 115.700 115.700 -0.002 0.000 2.579 56 S HA 0.499 4.969 4.470 0.000 0.000 0.272 56 S C -0.756 173.822 174.600 -0.037 0.000 1.141 56 S CA -0.822 57.372 58.200 -0.010 0.000 0.843 56 S CB 0.926 64.127 63.200 0.002 0.000 1.122 56 S HN 0.157 nan 8.310 nan 0.000 0.468 57 V N 1.487 121.366 119.914 -0.058 0.000 2.407 57 V HA 0.730 4.850 4.120 0.000 0.000 0.278 57 V C 0.441 176.455 176.094 -0.133 0.000 1.037 57 V CA -0.324 61.911 62.300 -0.108 0.000 0.900 57 V CB 0.818 32.567 31.823 -0.123 0.000 0.983 57 V HN 1.173 nan 8.190 nan 0.000 0.459 58 A N 3.807 126.495 122.820 -0.219 0.000 2.271 58 A HA 0.761 5.081 4.320 0.000 0.000 0.317 58 A C -0.020 177.149 177.584 -0.693 0.000 1.245 58 A CA -0.302 51.563 52.037 -0.287 0.000 0.857 58 A CB 1.321 20.222 19.000 -0.165 0.000 1.175 58 A HN 0.755 nan 8.150 nan 0.000 0.512 59 T N 0.887 115.190 114.554 -0.417 0.000 2.858 59 T HA 0.888 5.238 4.350 0.000 0.000 0.285 59 T C 0.189 174.970 174.700 0.135 0.000 1.052 59 T CA 0.529 62.395 62.100 -0.389 0.000 1.009 59 T CB 1.583 70.356 68.868 -0.159 0.000 1.241 59 T HN 2.320 nan 8.240 nan 0.000 0.542 60 G N 0.517 109.519 108.800 0.337 0.000 2.320 60 G HA2 0.277 4.237 3.960 0.000 0.000 0.274 60 G HA3 0.277 4.237 3.960 0.000 0.000 0.274 60 G C -2.070 172.788 174.900 -0.069 0.000 1.324 60 G CA -0.819 44.366 45.100 0.142 0.000 0.957 60 G HN 0.616 nan 8.290 nan 0.000 0.481 61 F N -0.113 119.938 119.950 0.168 0.000 2.469 61 F HA 0.781 5.308 4.527 0.000 0.000 0.332 61 F C 0.486 176.292 175.800 0.010 0.000 1.103 61 F CA -0.830 57.229 58.000 0.099 0.000 0.979 61 F CB 2.349 41.357 39.000 0.012 0.000 1.137 61 F HN 0.331 nan 8.300 nan 0.000 0.463 62 V N 1.272 121.328 119.914 0.237 0.000 2.925 62 V HA 0.964 5.084 4.120 0.000 0.000 0.311 62 V C -0.273 175.934 176.094 0.190 0.000 1.104 62 V CA -0.784 61.572 62.300 0.092 0.000 0.954 62 V CB 2.231 33.999 31.823 -0.091 0.000 1.022 62 V HN 0.949 nan 8.190 nan 0.000 0.427 63 G N 0.587 109.432 108.800 0.074 0.000 2.720 63 G HA2 0.712 4.672 3.960 0.000 0.000 0.295 63 G HA3 0.712 4.672 3.960 0.000 0.000 0.295 63 G C -0.127 174.779 174.900 0.010 0.000 1.437 63 G CA 0.522 45.659 45.100 0.061 0.000 0.886 63 G HN 1.637 nan 8.290 nan 0.000 0.509 64 G N -0.221 108.583 108.800 0.006 0.000 2.601 64 G HA2 0.000 3.960 3.960 0.000 0.000 0.261 64 G HA3 0.000 3.960 3.960 0.000 0.000 0.261 64 G C 0.257 175.180 174.900 0.037 0.000 1.289 64 G CA 0.428 45.545 45.100 0.029 0.000 0.920 64 G HN 1.656 nan 8.290 nan 0.000 0.571 68 K N 0.556 120.829 120.400 -0.212 0.000 2.089 68 K HA -0.035 4.285 4.320 0.000 0.000 0.210 68 K C 2.318 178.782 176.600 -0.227 0.000 1.048 68 K CA 1.828 57.968 56.287 -0.246 0.000 0.926 68 K CB -0.268 32.028 32.500 -0.340 0.000 0.714 68 K HN 0.448 nan 8.250 nan 0.000 0.448 69 I N 0.896 121.304 120.570 -0.270 0.000 2.202 69 I HA -0.270 3.900 4.170 0.000 0.000 0.242 69 I C 2.453 178.499 176.117 -0.118 0.000 1.091 69 I CA 0.712 61.888 61.300 -0.207 0.000 1.368 69 I CB -0.197 37.677 38.000 -0.209 0.000 1.058 69 I HN 0.230 nan 8.210 nan 0.000 0.410 70 L N 0.393 121.549 121.223 -0.112 0.000 2.012 70 L HA -0.229 4.111 4.340 0.000 0.000 0.210 70 L C 2.517 179.363 176.870 -0.041 0.000 1.073 70 L CA 1.553 56.343 54.840 -0.083 0.000 0.748 70 L CB -0.131 41.851 42.059 -0.128 0.000 0.891 70 L HN -0.010 nan 8.230 nan 0.000 0.431 71 V N -0.224 119.669 119.914 -0.036 0.000 2.358 71 V HA -0.262 3.858 4.120 0.000 0.000 0.246 71 V C 2.392 178.517 176.094 0.051 0.000 1.047 71 V CA 2.070 64.409 62.300 0.065 0.000 1.035 71 V CB -0.533 31.359 31.823 0.116 0.000 0.658 71 V HN 0.483 nan 8.190 nan 0.000 0.452 72 E N -0.397 119.798 120.200 -0.009 0.000 2.072 72 E HA -0.193 4.157 4.350 0.000 0.000 0.191 72 E C 2.357 178.957 176.600 0.001 0.000 0.985 72 E CA 1.118 57.512 56.400 -0.011 0.000 0.801 72 E CB -0.065 29.605 29.700 -0.050 0.000 0.750 72 E HN 0.530 nan 8.360 nan 0.000 0.452 73 E N 0.633 120.828 120.200 -0.009 0.000 2.072 73 E HA -0.167 4.183 4.350 0.000 0.000 0.191 73 E C 2.140 178.755 176.600 0.026 0.000 0.985 73 E CA 0.509 56.910 56.400 0.002 0.000 0.801 73 E CB -0.258 29.437 29.700 -0.009 0.000 0.750 73 E HN 0.151 nan 8.360 nan 0.000 0.452 74 L N 1.417 122.667 121.223 0.046 0.000 2.046 74 L HA -0.132 4.208 4.340 0.000 0.000 0.208 74 L C 2.217 179.129 176.870 0.069 0.000 1.077 74 L CA 1.656 56.541 54.840 0.074 0.000 0.747 74 L CB -0.286 41.853 42.059 0.134 0.000 0.896 74 L HN -0.055 nan 8.230 nan 0.000 0.432 75 R N -0.543 119.998 120.500 0.067 0.000 2.096 75 R HA -0.140 4.200 4.340 0.000 0.000 0.235 75 R C 2.171 178.492 176.300 0.035 0.000 1.127 75 R CA 1.433 57.565 56.100 0.053 0.000 0.968 75 R CB -0.245 30.087 30.300 0.053 0.000 0.861 75 R HN 0.378 nan 8.270 nan 0.000 0.440 76 K N 0.366 120.784 120.400 0.029 0.000 2.283 76 K HA -0.059 4.261 4.320 0.000 0.000 0.202 76 K C 1.923 178.537 176.600 0.022 0.000 1.048 76 K CA 0.871 57.171 56.287 0.021 0.000 0.948 76 K CB 0.024 32.534 32.500 0.015 0.000 0.742 76 K HN 0.224 nan 8.250 nan 0.000 0.458 77 I N -0.229 120.358 120.570 0.027 0.000 2.286 77 I HA -0.144 4.026 4.170 0.000 0.000 0.245 77 I C 1.055 177.185 176.117 0.022 0.000 1.104 77 I CA 0.547 61.862 61.300 0.026 0.000 1.397 77 I CB 0.171 38.188 38.000 0.030 0.000 1.072 77 I HN -0.033 nan 8.210 nan 0.000 0.417 78 S N -0.799 114.915 115.700 0.023 0.000 2.558 78 S HA 0.247 4.717 4.470 0.000 0.000 0.277 78 S C 0.038 174.649 174.600 0.018 0.000 1.143 78 S CA -0.794 57.417 58.200 0.019 0.000 0.865 78 S CB 1.414 64.624 63.200 0.017 0.000 1.102 78 S HN 0.054 nan 8.310 nan 0.000 0.454 79 K N 2.645 123.053 120.400 0.014 0.000 2.486 79 K HA 0.184 4.504 4.320 0.000 0.000 0.194 79 K C 1.330 177.934 176.600 0.007 0.000 1.033 79 K CA 0.425 56.719 56.287 0.011 0.000 1.004 79 K CB -0.210 32.294 32.500 0.008 0.000 0.798 79 K HN 0.576 nan 8.250 nan 0.000 0.495 80 L N 0.758 121.986 121.223 0.009 0.000 2.376 80 L HA -0.010 4.330 4.340 0.000 0.000 0.219 80 L C 0.789 177.661 176.870 0.004 0.000 1.133 80 L CA 0.578 55.422 54.840 0.007 0.000 0.816 80 L CB -0.076 41.990 42.059 0.012 0.000 0.933 80 L HN 0.092 nan 8.230 nan 0.000 0.449 81 I N 0.387 120.962 120.570 0.008 0.000 2.304 81 I HA 0.091 4.261 4.170 0.000 0.000 0.291 81 I C 0.345 176.459 176.117 -0.005 0.000 1.018 81 I CA -0.233 61.070 61.300 0.004 0.000 1.260 81 I CB 1.346 39.361 38.000 0.024 0.000 1.390 81 I HN 0.011 nan 8.210 nan 0.000 0.475 82 T N 1.334 115.870 114.554 -0.031 0.000 2.799 82 T HA 0.436 4.786 4.350 0.000 0.000 0.286 82 T C 0.183 174.828 174.700 -0.092 0.000 0.973 82 T CA -0.837 61.237 62.100 -0.044 0.000 1.035 82 T CB 1.099 69.936 68.868 -0.051 0.000 0.932 82 T HN 0.607 nan 8.240 nan 0.000 0.469 83 T N 0.432 114.943 114.554 -0.071 0.000 2.845 83 T HA 0.408 4.758 4.350 0.000 0.000 0.288 83 T C 0.063 174.627 174.700 -0.227 0.000 0.980 83 T CA -0.935 61.069 62.100 -0.160 0.000 1.071 83 T CB 0.638 69.565 68.868 0.098 0.000 0.941 83 T HN 0.826 nan 8.240 nan 0.000 0.487 84 N N 1.961 120.363 118.700 -0.496 0.000 2.620 84 N HA 0.195 4.935 4.740 0.000 0.000 0.277 84 N C -1.336 173.922 175.510 -0.420 0.000 1.726 84 N CA -0.373 52.464 53.050 -0.355 0.000 0.840 84 N CB 0.386 38.705 38.487 -0.280 0.000 1.379 84 N HN 0.450 nan 8.380 nan 0.000 0.506 85 F N 0.407 120.251 119.950 -0.177 0.000 2.380 85 F HA 0.314 4.841 4.527 0.000 0.000 0.325 85 F C 0.937 176.487 175.800 -0.417 0.000 1.136 85 F CA -0.422 57.454 58.000 -0.207 0.000 1.171 85 F CB 0.919 39.869 39.000 -0.084 0.000 1.230 85 F HN -0.227 nan 8.300 nan 0.000 0.554 86 V N 2.937 122.862 119.914 0.018 0.000 2.432 86 V HA 0.149 4.269 4.120 0.000 0.000 0.275 86 V C -0.702 175.493 176.094 0.167 0.000 1.043 86 V CA -0.826 61.490 62.300 0.026 0.000 0.925 86 V CB 0.219 32.212 31.823 0.283 0.000 0.985 86 V HN 0.379 nan 8.190 nan 0.000 0.466 87 Y N 4.379 124.821 120.300 0.237 0.000 2.336 87 Y HA 0.551 5.101 4.550 0.000 0.000 0.335 87 Y C 0.400 176.403 175.900 0.170 0.000 1.046 87 Y CA -0.866 57.340 58.100 0.178 0.000 1.198 87 Y CB 1.355 39.882 38.460 0.112 0.000 1.182 87 Y HN 0.534 nan 8.280 nan 0.000 0.502 88 V N -0.269 119.828 119.914 0.304 0.000 3.046 88 V HA 0.680 4.800 4.120 0.000 0.000 0.316 88 V C -0.394 175.764 176.094 0.107 0.000 1.104 88 V CA -1.367 61.033 62.300 0.167 0.000 1.006 88 V CB 2.032 33.902 31.823 0.078 0.000 1.058 88 V HN 0.537 nan 8.190 nan 0.000 0.440 89 E N 0.988 121.226 120.200 0.063 0.000 2.354 89 E HA 0.590 4.940 4.350 0.000 0.000 0.269 89 E C 0.293 176.906 176.600 0.020 0.000 1.036 89 E CA 1.714 58.137 56.400 0.039 0.000 0.876 89 E CB 0.744 30.460 29.700 0.028 0.000 1.009 89 E HN 1.799 nan 8.360 nan 0.000 0.416 90 G N 2.778 111.589 108.800 0.017 0.000 2.629 90 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 90 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 90 G C -1.060 173.848 174.900 0.014 0.000 1.232 90 G CA -0.846 44.259 45.100 0.009 0.000 0.803 90 G HN 0.428 nan 8.290 nan 0.000 0.638 91 E N 0.408 120.612 120.200 0.007 0.000 2.266 91 E HA 0.488 4.838 4.350 0.000 0.000 0.277 91 E C 0.822 177.422 176.600 0.001 0.000 1.018 91 E CA -0.281 56.121 56.400 0.005 0.000 0.840 91 E CB 1.164 30.861 29.700 -0.006 0.000 1.082 91 E HN 0.542 nan 8.360 nan 0.000 0.395 92 T N 2.922 117.473 114.554 -0.005 0.000 2.932 92 T HA 0.033 4.383 4.350 0.000 0.000 0.312 92 T C 0.682 175.374 174.700 -0.013 0.000 1.071 92 T CA -0.096 61.997 62.100 -0.012 0.000 1.128 92 T CB 0.248 69.091 68.868 -0.042 0.000 0.984 92 T HN 0.320 nan 8.240 nan 0.000 0.549 93 R N 2.750 123.254 120.500 0.008 0.000 2.438 93 R HA 0.288 4.628 4.340 0.000 0.000 0.287 93 R C -0.111 176.196 176.300 0.012 0.000 1.077 93 R CA -0.527 55.590 56.100 0.029 0.000 1.034 93 R CB 0.778 31.134 30.300 0.094 0.000 0.993 93 R HN 0.674 nan 8.270 nan 0.000 0.459 94 E N 2.282 122.463 120.200 -0.032 0.000 2.331 94 E HA 0.118 4.468 4.350 0.000 0.000 0.272 94 E C -0.969 175.718 176.600 0.145 0.000 1.036 94 E CA -0.623 55.766 56.400 -0.018 0.000 0.864 94 E CB 0.865 30.484 29.700 -0.134 0.000 1.035 94 E HN 0.518 nan 8.360 nan 0.000 0.408 95 N N 3.291 122.062 118.700 0.120 0.000 2.284 95 N HA 0.414 5.154 4.740 0.000 0.000 0.300 95 N C -1.024 174.539 175.510 0.089 0.000 1.047 95 N CA -0.461 52.683 53.050 0.157 0.000 0.821 95 N CB 1.468 40.005 38.487 0.083 0.000 1.337 95 N HN 0.398 nan 8.380 nan 0.000 0.482 96 I N 1.398 122.026 120.570 0.098 0.000 2.354 96 I HA 0.291 4.461 4.170 0.000 0.000 0.292 96 I C -0.381 175.711 176.117 -0.043 0.000 0.989 96 I CA -0.598 60.712 61.300 0.017 0.000 1.188 96 I CB 1.279 39.311 38.000 0.052 0.000 1.342 96 I HN 0.265 nan 8.210 nan 0.000 0.457 97 E N 6.783 126.920 120.200 -0.106 0.000 2.182 97 E HA 0.476 4.826 4.350 0.000 0.000 0.258 97 E C -0.998 175.456 176.600 -0.242 0.000 0.879 97 E CA -0.265 56.055 56.400 -0.134 0.000 0.754 97 E CB 1.934 31.573 29.700 -0.101 0.000 1.162 97 E HN 0.412 nan 8.360 nan 0.000 0.419 98 I N 4.277 124.688 120.570 -0.264 0.000 2.297 98 I HA 0.301 4.471 4.170 0.000 0.000 0.291 98 I C -0.386 175.553 176.117 -0.297 0.000 1.033 98 I CA -0.279 60.763 61.300 -0.430 0.000 1.253 98 I CB 0.469 38.032 38.000 -0.730 0.000 1.396 98 I HN 0.401 nan 8.210 nan 0.000 0.476 99 I N 5.844 126.267 120.570 -0.245 0.000 2.339 99 I HA 0.228 4.398 4.170 0.000 0.000 0.290 99 I C -0.416 175.729 176.117 0.047 0.000 0.994 99 I CA -0.296 60.988 61.300 -0.028 0.000 1.191 99 I CB 1.399 39.468 38.000 0.115 0.000 1.343 99 I HN 0.482 nan 8.210 nan 0.000 0.458 100 D N 6.341 126.783 120.400 0.070 0.000 2.462 100 D HA 0.084 4.724 4.640 0.000 0.000 0.249 100 D C 0.682 177.049 176.300 0.111 0.000 1.117 100 D CA -0.183 53.873 54.000 0.093 0.000 0.900 100 D CB 1.054 41.923 40.800 0.115 0.000 1.039 100 D HN 0.570 nan 8.370 nan 0.000 0.516 101 E N 2.691 122.967 120.200 0.127 0.000 2.338 101 E HA -0.122 4.228 4.350 0.000 0.000 0.197 101 E C 1.348 177.997 176.600 0.082 0.000 1.007 101 E CA 0.602 57.082 56.400 0.133 0.000 0.849 101 E CB 0.476 30.261 29.700 0.141 0.000 0.774 101 E HN 0.334 nan 8.360 nan 0.000 0.506 102 K N 0.063 120.507 120.400 0.072 0.000 2.067 102 K HA -0.026 4.294 4.320 0.000 0.000 0.203 102 K C 1.248 177.876 176.600 0.046 0.000 1.048 102 K CA 0.942 57.261 56.287 0.054 0.000 0.954 102 K CB 0.236 32.770 32.500 0.057 0.000 0.737 102 K HN 0.026 nan 8.250 nan 0.000 0.444 103 N N 1.231 119.967 118.700 0.059 0.000 2.398 103 N HA -0.017 4.723 4.740 0.000 0.000 0.188 103 N C -0.838 174.698 175.510 0.044 0.000 1.122 103 N CA 0.370 53.451 53.050 0.051 0.000 0.866 103 N CB 0.423 38.949 38.487 0.064 0.000 0.970 103 N HN 0.026 nan 8.380 nan 0.000 0.462 104 K N 0.442 120.869 120.400 0.045 0.000 3.619 104 K HA -0.130 4.190 4.320 0.000 0.000 0.275 104 K C -0.421 176.206 176.600 0.046 0.000 0.993 104 K CA 0.645 56.952 56.287 0.034 0.000 0.787 104 K CB -2.804 29.698 32.500 0.003 0.000 1.431 104 K HN 0.497 nan 8.250 nan 0.000 0.451 105 T N -2.168 112.426 114.554 0.067 0.000 2.903 105 T HA 0.834 5.184 4.350 0.000 0.000 0.299 105 T C 0.161 174.901 174.700 0.067 0.000 1.093 105 T CA -1.052 61.091 62.100 0.070 0.000 1.002 105 T CB 2.369 71.294 68.868 0.094 0.000 1.127 105 T HN 0.216 nan 8.240 nan 0.000 0.488 106 I N 2.098 122.700 120.570 0.053 0.000 2.447 106 I HA 0.365 4.535 4.170 0.000 0.000 0.287 106 I C -0.379 175.757 176.117 0.031 0.000 1.023 106 I CA -0.829 60.489 61.300 0.028 0.000 1.083 106 I CB 2.284 40.299 38.000 0.025 0.000 1.245 106 I HN 0.699 nan 8.210 nan 0.000 0.434 107 T N 5.349 119.911 114.554 0.014 0.000 2.756 107 T HA 0.655 5.005 4.350 0.000 0.000 0.290 107 T C -0.107 174.584 174.700 -0.015 0.000 0.985 107 T CA -0.508 61.618 62.100 0.043 0.000 0.955 107 T CB 1.421 70.391 68.868 0.169 0.000 0.930 107 T HN 0.680 nan 8.240 nan 0.000 0.451 108 A N 3.981 126.796 122.820 -0.009 0.000 2.355 108 A HA 0.845 5.165 4.320 0.000 0.000 0.317 108 A C -0.621 176.937 177.584 -0.044 0.000 1.094 108 A CA -0.789 51.230 52.037 -0.030 0.000 0.764 108 A CB 0.746 19.732 19.000 -0.023 0.000 1.230 108 A HN 0.871 nan 8.150 nan 0.000 0.448 109 I N 2.823 123.359 120.570 -0.057 0.000 2.439 109 I HA 0.274 4.444 4.170 0.000 0.000 0.283 109 I C -0.967 175.046 176.117 -0.174 0.000 1.023 109 I CA -0.699 60.517 61.300 -0.139 0.000 1.100 109 I CB 1.853 39.780 38.000 -0.122 0.000 1.238 109 I HN 0.517 nan 8.210 nan 0.000 0.445 110 N N 5.835 124.390 118.700 -0.243 0.000 2.400 110 N HA 0.563 5.303 4.740 0.000 0.000 0.288 110 N C -0.923 174.407 175.510 -0.301 0.000 1.024 110 N CA -0.297 52.662 53.050 -0.151 0.000 0.894 110 N CB 1.537 39.983 38.487 -0.069 0.000 1.173 110 N HN 0.238 nan 8.380 nan 0.000 0.487 111 F N 1.498 121.442 119.950 -0.009 0.000 2.450 111 F HA 0.442 4.969 4.527 -0.000 0.000 0.328 111 F C -0.894 174.901 175.800 -0.009 0.000 1.068 111 F CA -1.608 56.387 58.000 -0.008 0.000 1.007 111 F CB 0.836 39.831 39.000 -0.008 0.000 1.251 111 F HN 0.405 nan 8.300 nan 0.000 0.492 112 P HA 0.163 nan 4.420 nan 0.000 0.217 112 P C 0.052 177.388 177.300 0.060 0.000 1.154 112 P CA 1.194 64.340 63.100 0.076 0.000 0.841 112 P CB 0.122 31.859 31.700 0.061 0.000 0.788 113 G N -0.318 108.523 108.800 0.068 0.000 2.612 113 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 113 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 113 G C -3.137 171.772 174.900 0.015 0.000 1.274 113 G CA -0.690 44.433 45.100 0.038 0.000 0.849 113 G HN 0.084 nan 8.290 nan 0.000 0.595 114 P HA 0.380 nan 4.420 nan 0.000 0.277 114 P C -0.756 176.512 177.300 -0.053 0.000 1.240 114 P CA -0.274 62.814 63.100 -0.020 0.000 0.798 114 P CB 0.736 32.426 31.700 -0.017 0.000 0.979 115 D N 0.833 121.202 120.400 -0.051 0.000 2.346 115 D HA 0.183 4.823 4.640 0.000 0.000 0.260 115 D C -0.004 176.228 176.300 -0.114 0.000 1.252 115 D CA 0.281 54.238 54.000 -0.071 0.000 0.895 115 D CB 0.145 40.917 40.800 -0.047 0.000 1.097 115 D HN -0.035 nan 8.370 nan 0.000 0.489 116 V N 2.360 122.164 119.914 -0.182 0.000 2.716 116 V HA 0.525 4.645 4.120 0.000 0.000 0.304 116 V C 0.852 176.821 176.094 -0.208 0.000 1.053 116 V CA -0.506 61.618 62.300 -0.293 0.000 0.984 116 V CB 1.956 33.426 31.823 -0.588 0.000 1.021 116 V HN 0.732 nan 8.190 nan 0.000 0.467 117 T N -0.539 113.904 114.554 -0.185 0.000 2.905 117 T HA 0.490 4.840 4.350 0.000 0.000 0.283 117 T C -0.390 174.255 174.700 -0.092 0.000 1.031 117 T CA -0.907 61.129 62.100 -0.106 0.000 1.002 117 T CB 1.464 70.297 68.868 -0.059 0.000 1.200 117 T HN 0.485 nan 8.240 nan 0.000 0.560 121 V N 2.038 122.063 119.914 0.185 0.000 2.407 121 V HA -0.183 3.937 4.120 0.000 0.000 0.248 121 V C 2.147 178.401 176.094 0.267 0.000 1.055 121 V CA 1.890 64.367 62.300 0.295 0.000 1.049 121 V CB -0.547 31.344 31.823 0.114 0.000 0.662 121 V HN 0.146 nan 8.190 nan 0.000 0.455 122 N N -0.009 118.762 118.700 0.118 0.000 2.069 122 N HA -0.166 4.574 4.740 0.000 0.000 0.191 122 N C 1.785 177.357 175.510 0.103 0.000 1.031 122 N CA 1.845 54.923 53.050 0.048 0.000 0.852 122 N CB -0.426 38.005 38.487 -0.094 0.000 1.018 122 N HN 0.652 nan 8.380 nan 0.000 0.423 123 H N -1.628 117.545 119.070 0.172 0.000 2.353 123 H HA -0.095 4.461 4.556 0.000 0.000 0.300 123 H C 1.674 177.090 175.328 0.147 0.000 1.090 123 H CA 1.288 57.421 56.048 0.143 0.000 1.327 123 H CB -0.163 29.690 29.762 0.152 0.000 1.383 123 H HN 0.182 nan 8.280 nan 0.000 0.508 124 F N 1.097 121.183 119.950 0.227 0.000 2.126 124 F HA -0.220 4.307 4.527 0.000 0.000 0.299 124 F C 1.939 177.790 175.800 0.084 0.000 1.096 124 F CA 1.275 59.327 58.000 0.085 0.000 1.255 124 F CB -0.332 38.680 39.000 0.020 0.000 0.997 124 F HN 0.026 nan 8.300 nan 0.000 0.479 125 L N -0.226 121.100 121.223 0.173 0.000 2.056 125 L HA -0.188 4.152 4.340 0.000 0.000 0.207 125 L C 2.626 179.520 176.870 0.041 0.000 1.078 125 L CA 1.290 56.183 54.840 0.088 0.000 0.749 125 L CB -0.635 41.499 42.059 0.125 0.000 0.901 125 L HN 0.052 nan 8.230 nan 0.000 0.433 126 R N 0.013 120.542 120.500 0.049 0.000 2.080 126 R HA -0.179 4.161 4.340 0.000 0.000 0.236 126 R C 2.420 178.705 176.300 -0.026 0.000 1.137 126 R CA 1.635 57.754 56.100 0.031 0.000 0.943 126 R CB -0.375 29.969 30.300 0.073 0.000 0.846 126 R HN 0.343 nan 8.270 nan 0.000 0.431 127 R N -0.756 119.699 120.500 -0.075 0.000 2.115 127 R HA -0.128 4.212 4.340 0.000 0.000 0.226 127 R C 2.174 178.348 176.300 -0.210 0.000 1.100 127 R CA 1.222 57.235 56.100 -0.144 0.000 0.980 127 R CB -0.411 29.787 30.300 -0.170 0.000 0.875 127 R HN 0.280 nan 8.270 nan 0.000 0.445 128 Y N 2.179 122.208 120.300 -0.451 0.000 2.128 128 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 128 Y C 0.767 176.535 175.900 -0.221 0.000 1.154 128 Y CA 1.391 59.225 58.100 -0.443 0.000 1.149 128 Y CB -0.031 38.085 38.460 -0.574 0.000 0.976 128 Y HN -0.154 nan 8.280 nan 0.000 0.505 132 L N 2.498 123.540 121.223 -0.302 0.000 2.137 132 L HA -0.166 4.174 4.340 0.000 0.000 0.213 132 L C 2.701 179.484 176.870 -0.145 0.000 1.085 132 L CA 2.116 56.792 54.840 -0.273 0.000 0.760 132 L CB -0.565 41.300 42.059 -0.324 0.000 0.893 132 L HN 0.518 nan 8.230 nan 0.000 0.434 133 S N -1.498 114.130 115.700 -0.119 0.000 2.474 133 S HA -0.117 4.353 4.470 0.000 0.000 0.235 133 S C 1.794 176.358 174.600 -0.061 0.000 0.997 133 S CA 0.767 58.922 58.200 -0.074 0.000 0.949 133 S CB -0.037 63.124 63.200 -0.065 0.000 0.766 133 S HN 0.258 nan 8.310 nan 0.000 0.517 134 K N 0.617 120.974 120.400 -0.073 0.000 2.353 134 K HA 0.416 4.736 4.320 0.000 0.000 0.195 134 K C 0.530 177.104 176.600 -0.044 0.000 1.031 134 K CA 0.447 56.700 56.287 -0.057 0.000 1.079 134 K CB 0.368 32.829 32.500 -0.066 0.000 0.857 134 K HN 0.653 nan 8.250 nan 0.000 0.535 135 V N -2.276 117.613 119.914 -0.042 0.000 2.960 135 V HA 0.531 4.651 4.120 0.000 0.000 0.315 135 V C -0.115 175.996 176.094 0.029 0.000 1.087 135 V CA -0.779 61.514 62.300 -0.012 0.000 0.982 135 V CB 2.246 34.054 31.823 -0.025 0.000 1.039 135 V HN -0.006 nan 8.190 nan 0.000 0.437 136 D N 0.487 120.933 120.400 0.076 0.000 2.324 136 D HA 0.179 4.819 4.640 0.000 0.000 0.212 136 D C 0.618 177.065 176.300 0.246 0.000 0.984 136 D CA 1.509 55.594 54.000 0.141 0.000 0.885 136 D CB 0.957 41.835 40.800 0.130 0.000 0.996 136 D HN 0.924 nan 8.370 nan 0.000 0.505 137 C N -1.261 118.184 119.300 0.242 0.000 3.291 137 C HA 0.814 5.274 4.460 0.000 0.000 0.316 137 C C -0.709 174.408 174.990 0.213 0.000 1.391 137 C CA -0.985 58.209 59.018 0.293 0.000 1.394 137 C CB 1.846 29.856 27.740 0.449 0.000 1.744 137 C HN -0.019 nan 8.230 nan 0.000 0.461 138 V N 1.154 121.210 119.914 0.237 0.000 2.709 138 V HA 0.813 4.933 4.120 0.000 0.000 0.308 138 V C -1.069 175.177 176.094 0.254 0.000 1.062 138 V CA -0.319 62.093 62.300 0.186 0.000 0.901 138 V CB 2.095 34.001 31.823 0.139 0.000 1.003 138 V HN 1.006 nan 8.190 nan 0.000 0.425 139 V N 7.952 127.982 119.914 0.193 0.000 2.350 139 V HA 0.532 4.652 4.120 0.000 0.000 0.285 139 V C -0.166 176.025 176.094 0.161 0.000 1.014 139 V CA -0.339 62.072 62.300 0.185 0.000 0.831 139 V CB 1.291 33.166 31.823 0.086 0.000 1.000 139 V HN 0.708 nan 8.190 nan 0.000 0.433 140 I N 5.256 125.923 120.570 0.161 0.000 2.330 140 I HA 0.631 4.801 4.170 0.000 0.000 0.289 140 I C 0.096 176.275 176.117 0.103 0.000 1.001 140 I CA 0.142 61.519 61.300 0.128 0.000 1.193 140 I CB 1.588 39.652 38.000 0.107 0.000 1.345 140 I HN 0.772 nan 8.210 nan 0.000 0.461 141 S N 4.007 119.759 115.700 0.087 0.000 2.550 141 S HA 0.963 5.433 4.470 0.000 0.000 0.270 141 S C -0.396 174.238 174.600 0.056 0.000 1.145 141 S CA -0.209 58.034 58.200 0.072 0.000 0.852 141 S CB 2.086 65.333 63.200 0.079 0.000 1.119 141 S HN 1.289 nan 8.310 nan 0.000 0.465 142 G N 1.306 110.131 108.800 0.041 0.000 2.483 142 G HA2 0.280 4.240 3.960 0.000 0.000 0.521 142 G HA3 0.280 4.240 3.960 0.000 0.000 0.521 142 G C -0.142 174.770 174.900 0.019 0.000 1.278 142 G CA -0.143 44.976 45.100 0.031 0.000 0.965 142 G HN 2.178 nan 8.290 nan 0.000 0.504 143 S N -1.125 114.585 115.700 0.016 0.000 2.634 143 S HA 0.755 5.225 4.470 0.000 0.000 0.261 143 S C 0.279 174.886 174.600 0.011 0.000 1.271 143 S CA -0.215 57.990 58.200 0.007 0.000 0.985 143 S CB 1.352 64.555 63.200 0.005 0.000 0.968 143 S HN 1.066 nan 8.310 nan 0.000 0.568 144 I N 2.043 122.615 120.570 0.003 0.000 2.465 144 I HA 0.406 4.576 4.170 0.000 0.000 0.291 144 I C -2.238 173.878 176.117 -0.003 0.000 1.014 144 I CA -2.669 58.632 61.300 0.001 0.000 1.093 144 I CB 2.573 40.565 38.000 -0.012 0.000 1.267 144 I HN 0.609 nan 8.210 nan 0.000 0.431 145 P HA 0.296 nan 4.420 nan 0.000 0.274 145 P C -2.696 174.576 177.300 -0.048 0.000 1.246 145 P CA -1.667 61.420 63.100 -0.021 0.000 0.795 145 P CB -0.317 31.363 31.700 -0.034 0.000 1.006 146 P HA 0.097 nan 4.420 nan 0.000 0.265 146 P C 1.043 178.297 177.300 -0.076 0.000 1.193 146 P CA 1.244 64.315 63.100 -0.048 0.000 0.765 146 P CB -0.097 31.583 31.700 -0.034 0.000 0.823 147 G N 1.024 109.782 108.800 -0.069 0.000 2.475 147 G HA2 -0.217 3.743 3.960 0.000 0.000 0.209 147 G HA3 -0.217 3.743 3.960 0.000 0.000 0.209 147 G C -0.022 174.827 174.900 -0.085 0.000 1.127 147 G CA -0.156 44.893 45.100 -0.084 0.000 0.681 147 G HN 0.553 nan 8.290 nan 0.000 0.517 148 V N 2.616 122.472 119.914 -0.096 0.000 2.637 148 V HA 0.389 4.509 4.120 0.000 0.000 0.296 148 V C 0.919 176.984 176.094 -0.048 0.000 1.046 148 V CA 0.036 62.288 62.300 -0.079 0.000 1.066 148 V CB 1.278 33.058 31.823 -0.072 0.000 0.968 148 V HN 0.635 nan 8.190 nan 0.000 0.483 149 N N 3.832 122.510 118.700 -0.037 0.000 2.454 149 N HA -0.032 4.708 4.740 0.000 0.000 0.260 149 N C 1.020 176.515 175.510 -0.025 0.000 1.218 149 N CA 0.438 53.472 53.050 -0.027 0.000 0.904 149 N CB 0.595 39.070 38.487 -0.021 0.000 1.065 149 N HN 0.698 nan 8.380 nan 0.000 0.462 150 E N 2.032 122.219 120.200 -0.021 0.000 2.265 150 E HA -0.110 4.240 4.350 0.000 0.000 0.196 150 E C 1.272 177.861 176.600 -0.018 0.000 0.996 150 E CA 0.881 57.270 56.400 -0.019 0.000 0.832 150 E CB -0.064 29.628 29.700 -0.014 0.000 0.756 150 E HN 0.829 nan 8.360 nan 0.000 0.491 151 G N 1.174 109.963 108.800 -0.018 0.000 2.679 151 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 151 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 151 G C 1.440 176.321 174.900 -0.032 0.000 1.137 151 G CA -0.196 44.890 45.100 -0.023 0.000 0.787 151 G HN 0.216 nan 8.290 nan 0.000 0.534 152 I N 0.157 120.708 120.570 -0.032 0.000 2.286 152 I HA -0.208 3.962 4.170 0.000 0.000 0.248 152 I C 2.401 178.482 176.117 -0.060 0.000 1.115 152 I CA 0.963 62.239 61.300 -0.039 0.000 1.392 152 I CB -0.041 37.939 38.000 -0.034 0.000 1.065 152 I HN 0.216 nan 8.210 nan 0.000 0.418 153 C N 0.757 120.023 119.300 -0.055 0.000 2.435 153 C HA -0.128 4.332 4.460 0.000 0.000 0.279 153 C C 2.565 177.512 174.990 -0.072 0.000 1.321 153 C CA 0.772 59.754 59.018 -0.060 0.000 1.752 153 C CB -1.803 25.916 27.740 -0.036 0.000 1.959 153 C HN 0.611 nan 8.230 nan 0.000 0.500 154 N N 1.040 119.696 118.700 -0.073 0.000 2.069 154 N HA -0.152 4.588 4.740 0.000 0.000 0.191 154 N C 1.766 177.219 175.510 -0.095 0.000 1.031 154 N CA 1.391 54.382 53.050 -0.100 0.000 0.852 154 N CB -0.230 38.204 38.487 -0.088 0.000 1.018 154 N HN 0.507 nan 8.380 nan 0.000 0.423 155 E N 0.971 121.127 120.200 -0.074 0.000 2.077 155 E HA -0.104 4.246 4.350 0.000 0.000 0.193 155 E C 2.253 178.816 176.600 -0.062 0.000 0.989 155 E CA 0.401 56.766 56.400 -0.059 0.000 0.800 155 E CB -0.209 29.466 29.700 -0.042 0.000 0.746 155 E HN 0.453 nan 8.360 nan 0.000 0.452 156 L N 0.301 121.450 121.223 -0.123 0.000 2.046 156 L HA -0.173 4.167 4.340 0.000 0.000 0.208 156 L C 2.580 179.481 176.870 0.052 0.000 1.077 156 L CA 0.868 55.596 54.840 -0.187 0.000 0.747 156 L CB -0.616 41.265 42.059 -0.297 0.000 0.896 156 L HN 0.008 nan 8.230 nan 0.000 0.432 157 V N -0.209 119.697 119.914 -0.014 0.000 2.343 157 V HA -0.276 3.844 4.120 0.000 0.000 0.247 157 V C 2.698 178.769 176.094 -0.038 0.000 1.051 157 V CA 1.749 64.031 62.300 -0.029 0.000 1.036 157 V CB -0.648 31.105 31.823 -0.117 0.000 0.654 157 V HN 0.440 nan 8.190 nan 0.000 0.451 158 R N -0.231 120.231 120.500 -0.064 0.000 2.070 158 R HA -0.144 4.196 4.340 0.000 0.000 0.233 158 R C 2.356 178.652 176.300 -0.006 0.000 1.137 158 R CA 1.764 57.821 56.100 -0.071 0.000 0.945 158 R CB -0.359 29.890 30.300 -0.084 0.000 0.845 158 R HN 0.428 nan 8.270 nan 0.000 0.430 159 L N 0.371 121.628 121.223 0.056 0.000 2.012 159 L HA -0.198 4.142 4.340 0.000 0.000 0.210 159 L C 2.775 179.698 176.870 0.088 0.000 1.073 159 L CA 1.562 56.464 54.840 0.103 0.000 0.748 159 L CB -0.605 41.588 42.059 0.224 0.000 0.891 159 L HN 0.329 nan 8.230 nan 0.000 0.431 160 A N -0.181 122.718 122.820 0.131 0.000 1.865 160 A HA -0.212 4.108 4.320 0.000 0.000 0.217 160 A C 2.392 179.988 177.584 0.021 0.000 1.191 160 A CA 1.630 53.704 52.037 0.062 0.000 0.623 160 A CB -0.442 18.621 19.000 0.105 0.000 0.826 160 A HN 0.259 nan 8.150 nan 0.000 0.444 161 R N -0.180 120.321 120.500 0.002 0.000 2.090 161 R HA -0.054 4.286 4.340 0.000 0.000 0.228 161 R C 1.840 178.141 176.300 0.002 0.000 1.110 161 R CA 1.373 57.467 56.100 -0.010 0.000 0.973 161 R CB -0.863 29.412 30.300 -0.041 0.000 0.869 161 R HN 0.747 nan 8.270 nan 0.000 0.440 162 E N 0.192 120.389 120.200 -0.004 0.000 2.267 162 E HA -0.187 4.163 4.350 0.000 0.000 0.197 162 E C 1.518 178.123 176.600 0.007 0.000 0.998 162 E CA 0.785 57.185 56.400 -0.000 0.000 0.830 162 E CB -0.022 29.676 29.700 -0.004 0.000 0.751 162 E HN -0.033 nan 8.360 nan 0.000 0.491 163 R N -0.347 120.158 120.500 0.008 0.000 2.359 163 R HA 0.073 4.413 4.340 0.000 0.000 0.231 163 R C 0.725 177.036 176.300 0.018 0.000 0.913 163 R CA 0.738 56.841 56.100 0.004 0.000 1.075 163 R CB 0.069 30.361 30.300 -0.013 0.000 1.087 163 R HN 0.150 nan 8.270 nan 0.000 0.515 164 G N 0.011 108.831 108.800 0.033 0.000 2.160 164 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 164 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 164 G C -0.289 174.665 174.900 0.090 0.000 1.008 164 G CA 0.454 45.591 45.100 0.060 0.000 0.724 164 G HN 0.199 nan 8.290 nan 0.000 0.514 165 V N 0.884 120.841 119.914 0.072 0.000 2.407 165 V HA 0.538 4.658 4.120 0.000 0.000 0.278 165 V C 0.620 176.791 176.094 0.127 0.000 1.037 165 V CA -0.863 61.500 62.300 0.105 0.000 0.900 165 V CB 1.254 33.106 31.823 0.048 0.000 0.983 165 V HN 0.331 nan 8.190 nan 0.000 0.459 166 F N 5.896 125.863 119.950 0.028 0.000 2.543 166 F HA 0.338 4.865 4.527 0.000 0.000 0.375 166 F C 0.138 175.868 175.800 -0.117 0.000 1.075 166 F CA 0.321 58.274 58.000 -0.079 0.000 1.225 166 F CB 0.671 39.566 39.000 -0.175 0.000 1.099 166 F HN 0.249 nan 8.300 nan 0.000 0.561 167 V N 7.563 127.139 119.914 -0.564 0.000 2.459 167 V HA 0.334 4.454 4.120 0.000 0.000 0.295 167 V C -0.549 175.266 176.094 -0.464 0.000 1.029 167 V CA -0.768 61.351 62.300 -0.302 0.000 0.874 167 V CB 1.361 33.080 31.823 -0.173 0.000 0.985 167 V HN 0.514 nan 8.190 nan 0.000 0.438 168 F N 3.390 123.279 119.950 -0.101 0.000 2.436 168 F HA 0.714 5.241 4.527 0.000 0.000 0.340 168 F C 0.025 175.827 175.800 0.003 0.000 1.113 168 F CA -0.685 57.295 58.000 -0.032 0.000 1.022 168 F CB 2.030 41.065 39.000 0.058 0.000 1.128 168 F HN 0.160 nan 8.300 nan 0.000 0.466 169 V N 2.605 122.625 119.914 0.178 0.000 2.577 169 V HA 0.343 4.463 4.120 0.000 0.000 0.303 169 V C -0.824 175.354 176.094 0.139 0.000 1.042 169 V CA -0.905 61.476 62.300 0.135 0.000 0.872 169 V CB 1.857 33.729 31.823 0.081 0.000 0.998 169 V HN 0.755 nan 8.190 nan 0.000 0.423 170 E N 4.385 124.654 120.200 0.116 0.000 2.186 170 E HA 0.608 4.958 4.350 0.000 0.000 0.255 170 E C -0.994 175.643 176.600 0.062 0.000 0.881 170 E CA -0.348 56.104 56.400 0.087 0.000 0.752 170 E CB 1.229 30.973 29.700 0.074 0.000 1.176 170 E HN 0.766 nan 8.360 nan 0.000 0.421 171 Q N 1.309 121.141 119.800 0.053 0.000 2.565 171 Q HA 0.293 4.633 4.340 0.000 0.000 0.294 171 Q C -0.647 175.338 176.000 -0.025 0.000 1.005 171 Q CA -1.006 54.809 55.803 0.019 0.000 0.771 171 Q CB 2.040 30.794 28.738 0.027 0.000 1.486 171 Q HN 0.691 nan 8.270 nan 0.000 0.422 172 T N -2.466 112.048 114.554 -0.066 0.000 2.813 172 T HA 0.159 4.509 4.350 0.000 0.000 0.297 172 T C -2.026 172.509 174.700 -0.274 0.000 1.036 172 T CA -1.198 60.815 62.100 -0.145 0.000 1.044 172 T CB 0.414 69.209 68.868 -0.121 0.000 0.993 172 T HN 0.236 nan 8.240 nan 0.000 0.535 173 P HA -0.106 nan 4.420 nan 0.000 0.214 173 P C 2.158 179.172 177.300 -0.478 0.000 1.163 173 P CA 2.144 64.636 63.100 -1.012 0.000 0.889 173 P CB -0.288 30.792 31.700 -1.034 0.000 0.790 174 R N 0.302 120.648 120.500 -0.256 0.000 2.096 174 R HA -0.170 4.170 4.340 0.000 0.000 0.240 174 R C 2.375 178.639 176.300 -0.059 0.000 1.139 174 R CA 2.207 58.240 56.100 -0.112 0.000 0.952 174 R CB -2.303 27.951 30.300 -0.076 0.000 0.854 174 R HN 0.226 nan 8.270 nan 0.000 0.436 175 L N 0.108 121.293 121.223 -0.064 0.000 2.093 175 L HA -0.047 4.293 4.340 0.000 0.000 0.208 175 L C 2.832 179.724 176.870 0.037 0.000 1.085 175 L CA 1.096 55.927 54.840 -0.015 0.000 0.755 175 L CB -0.535 41.513 42.059 -0.019 0.000 0.904 175 L HN 0.283 nan 8.230 nan 0.000 0.435 176 L N -0.272 120.980 121.223 0.049 0.000 2.056 176 L HA -0.212 4.128 4.340 0.000 0.000 0.207 176 L C 2.482 179.588 176.870 0.395 0.000 1.078 176 L CA 1.139 56.134 54.840 0.258 0.000 0.749 176 L CB -0.437 41.841 42.059 0.365 0.000 0.901 176 L HN 0.261 nan 8.230 nan 0.000 0.433 177 E N 0.092 120.472 120.200 0.300 0.000 2.114 177 E HA -0.296 4.054 4.350 0.000 0.000 0.199 177 E C 2.198 178.926 176.600 0.214 0.000 1.008 177 E CA 1.510 58.084 56.400 0.291 0.000 0.810 177 E CB 0.011 29.817 29.700 0.176 0.000 0.739 177 E HN 0.110 nan 8.360 nan 0.000 0.456 178 R N -0.117 120.465 120.500 0.137 0.000 2.115 178 R HA 0.076 4.416 4.340 0.000 0.000 0.226 178 R C 1.999 178.333 176.300 0.056 0.000 1.100 178 R CA 0.920 57.068 56.100 0.079 0.000 0.980 178 R CB -0.232 30.090 30.300 0.036 0.000 0.875 178 R HN 0.244 nan 8.270 nan 0.000 0.445 179 I N -0.843 119.764 120.570 0.061 0.000 2.252 179 I HA -0.245 3.925 4.170 0.000 0.000 0.245 179 I C 1.055 177.098 176.117 -0.124 0.000 1.102 179 I CA 1.136 62.391 61.300 -0.075 0.000 1.385 179 I CB -0.112 37.806 38.000 -0.136 0.000 1.064 179 I HN 0.159 nan 8.210 nan 0.000 0.414 180 Y N 1.057 121.469 120.300 0.186 0.000 2.578 180 Y HA -0.063 4.487 4.550 0.000 0.000 0.297 180 Y C 2.119 178.190 175.900 0.285 0.000 1.176 180 Y CA 0.361 58.658 58.100 0.329 0.000 1.315 180 Y CB -0.441 38.152 38.460 0.222 0.000 1.031 180 Y HN 0.241 nan 8.280 nan 0.000 0.524 181 E N 0.022 120.347 120.200 0.209 0.000 2.016 181 E HA -0.032 4.318 4.350 0.000 0.000 0.190 181 E C 1.714 178.334 176.600 0.034 0.000 0.985 181 E CA 0.550 57.027 56.400 0.128 0.000 0.802 181 E CB -0.390 29.348 29.700 0.063 0.000 0.762 181 E HN 0.376 nan 8.360 nan 0.000 0.448 182 G N 1.666 110.400 108.800 -0.110 0.000 2.699 182 G HA2 0.007 3.967 3.960 0.000 0.000 0.246 182 G HA3 0.007 3.967 3.960 0.000 0.000 0.246 182 G C -1.678 172.946 174.900 -0.459 0.000 1.219 182 G CA -0.772 44.193 45.100 -0.226 0.000 0.866 182 G HN 0.044 nan 8.290 nan 0.000 0.572 183 P HA 0.038 nan 4.420 nan 0.000 0.225 183 P C 0.300 177.231 177.300 -0.614 0.000 1.156 183 P CA 0.983 63.874 63.100 -0.348 0.000 0.787 183 P CB 0.462 32.065 31.700 -0.162 0.000 0.802 184 E N -0.354 119.428 120.200 -0.697 0.000 2.232 184 E HA 0.551 4.901 4.350 0.000 0.000 0.264 184 E C -0.528 175.468 176.600 -1.007 0.000 0.973 184 E CA -0.582 55.433 56.400 -0.642 0.000 0.849 184 E CB 1.102 30.631 29.700 -0.284 0.000 1.198 184 E HN 0.005 nan 8.360 nan 0.000 0.407 185 F N -0.297 119.557 119.950 -0.161 0.000 2.613 185 F HA 0.353 4.880 4.527 0.000 0.000 0.310 185 F C -2.195 173.460 175.800 -0.242 0.000 1.085 185 F CA -2.344 55.497 58.000 -0.265 0.000 0.945 185 F CB 1.400 40.283 39.000 -0.194 0.000 1.298 185 F HN 0.092 nan 8.300 nan 0.000 0.455 186 P HA 0.130 nan 4.420 nan 0.000 0.267 186 P C -0.245 176.923 177.300 -0.221 0.000 1.200 186 P CA 0.259 63.263 63.100 -0.159 0.000 0.772 186 P CB 0.738 32.377 31.700 -0.101 0.000 0.855 187 N N 0.327 118.735 118.700 -0.487 0.000 2.106 187 N HA -0.036 4.704 4.740 0.000 0.000 0.188 187 N C -0.074 175.102 175.510 -0.557 0.000 1.029 187 N CA 0.987 53.636 53.050 -0.668 0.000 0.848 187 N CB -0.062 37.496 38.487 -1.548 0.000 1.007 187 N HN 0.163 nan 8.380 nan 0.000 0.423 188 V N 0.736 120.295 119.914 -0.591 0.000 2.448 188 V HA 0.467 4.587 4.120 0.000 0.000 0.295 188 V C -0.752 175.288 176.094 -0.090 0.000 1.025 188 V CA -0.869 61.245 62.300 -0.311 0.000 0.859 188 V CB 2.022 33.644 31.823 -0.335 0.000 0.988 188 V HN -0.151 nan 8.190 nan 0.000 0.431 189 V N 5.171 125.091 119.914 0.011 0.000 2.588 189 V HA 0.659 4.779 4.120 0.000 0.000 0.304 189 V C -0.495 175.657 176.094 0.097 0.000 1.042 189 V CA -0.572 61.789 62.300 0.103 0.000 0.877 189 V CB 1.844 33.787 31.823 0.201 0.000 0.996 189 V HN 0.936 nan 8.190 nan 0.000 0.425 190 K N 7.570 128.033 120.400 0.105 0.000 2.626 190 K HA 0.552 4.872 4.320 0.000 0.000 0.223 190 K C -2.831 173.808 176.600 0.065 0.000 0.992 190 K CA -1.830 54.490 56.287 0.054 0.000 1.024 190 K CB 1.745 34.247 32.500 0.003 0.000 1.225 190 K HN 0.434 nan 8.250 nan 0.000 0.498 191 P HA -0.042 nan 4.420 nan 0.000 0.264 191 P C -0.926 176.398 177.300 0.040 0.000 1.193 191 P CA -0.105 63.056 63.100 0.103 0.000 0.763 191 P CB 0.544 32.371 31.700 0.213 0.000 0.810 192 D N 3.222 123.624 120.400 0.003 0.000 2.374 192 D HA 0.075 4.715 4.640 0.000 0.000 0.240 192 D C 0.442 176.722 176.300 -0.034 0.000 1.229 192 D CA 0.097 54.088 54.000 -0.015 0.000 0.895 192 D CB -0.036 40.751 40.800 -0.021 0.000 1.046 192 D HN 0.264 nan 8.370 nan 0.000 0.498 193 L N 2.551 123.772 121.223 -0.004 0.000 2.653 193 L HA 0.215 4.555 4.340 0.000 0.000 0.231 193 L C 1.519 178.371 176.870 -0.031 0.000 1.153 193 L CA -0.434 54.403 54.840 -0.005 0.000 0.933 193 L CB -0.459 41.649 42.059 0.082 0.000 1.175 193 L HN 0.270 nan 8.230 nan 0.000 0.473 194 R N 1.068 121.547 120.500 -0.035 0.000 2.480 194 R HA 0.327 4.667 4.340 0.000 0.000 0.303 194 R C 1.376 177.626 176.300 -0.083 0.000 0.985 194 R CA 0.495 56.570 56.100 -0.043 0.000 1.051 194 R CB -1.322 28.961 30.300 -0.027 0.000 0.935 194 R HN 0.504 nan 8.270 nan 0.000 0.410 195 G N 1.332 110.065 108.800 -0.112 0.000 2.258 195 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 195 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 195 G C 0.256 174.898 174.900 -0.430 0.000 1.021 195 G CA 0.604 45.578 45.100 -0.209 0.000 0.798 195 G HN 1.201 nan 8.290 nan 0.000 0.507 196 N N 0.046 118.539 118.700 -0.344 0.000 2.470 196 N HA 0.387 5.127 4.740 0.000 0.000 0.268 196 N C 1.102 176.322 175.510 -0.484 0.000 1.136 196 N CA -0.239 52.623 53.050 -0.313 0.000 0.961 196 N CB 0.257 38.660 38.487 -0.140 0.000 1.067 196 N HN 0.319 nan 8.380 nan 0.000 0.468 197 H N 1.167 120.239 119.070 0.004 0.000 3.058 197 H HA 0.299 4.855 4.556 0.000 0.000 0.266 197 H C -0.159 175.170 175.328 0.002 0.000 1.135 197 H CA -0.273 55.781 56.048 0.009 0.000 1.174 197 H CB 0.330 30.096 29.762 0.007 0.000 1.581 197 H HN 0.494 nan 8.280 nan 0.000 0.553 198 A N 1.308 124.159 122.820 0.051 0.000 2.316 198 A HA 0.388 4.708 4.320 0.000 0.000 0.284 198 A C 0.684 178.284 177.584 0.026 0.000 1.115 198 A CA -0.234 51.820 52.037 0.028 0.000 0.812 198 A CB 0.648 19.640 19.000 -0.014 0.000 1.064 198 A HN 0.168 nan 8.150 nan 0.000 0.489 199 S N -0.044 115.680 115.700 0.040 0.000 2.598 199 S HA 0.475 4.945 4.470 0.000 0.000 0.256 199 S C -0.693 173.996 174.600 0.148 0.000 1.350 199 S CA 0.512 58.748 58.200 0.061 0.000 0.984 199 S CB 0.109 63.335 63.200 0.043 0.000 0.930 199 S HN 0.732 nan 8.310 nan 0.000 0.577 200 F N 1.211 121.116 119.950 -0.075 0.000 2.722 200 F HA 0.337 4.864 4.527 0.000 0.000 0.336 200 F C -0.482 175.260 175.800 -0.096 0.000 1.216 200 F CA -1.474 56.479 58.000 -0.079 0.000 1.065 200 F CB -0.381 38.564 39.000 -0.092 0.000 1.325 200 F HN 0.445 nan 8.300 nan 0.000 0.524 201 L N 6.017 127.272 121.223 0.053 0.000 3.678 201 L HA -0.223 4.117 4.340 0.000 0.000 0.425 201 L C 1.101 177.894 176.870 -0.128 0.000 1.240 201 L CA 1.107 55.843 54.840 -0.173 0.000 0.876 201 L CB -1.298 40.456 42.059 -0.508 0.000 1.766 201 L HN 1.310 nan 8.230 nan 0.000 0.917 202 G N -1.008 107.768 108.800 -0.040 0.000 2.225 202 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 202 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 202 G C -0.021 174.838 174.900 -0.068 0.000 1.024 202 G CA 0.213 45.288 45.100 -0.043 0.000 0.784 202 G HN 0.510 nan 8.290 nan 0.000 0.507 203 V N -0.145 119.721 119.914 -0.081 0.000 2.444 203 V HA 0.552 4.672 4.120 0.000 0.000 0.294 203 V C -0.475 175.575 176.094 -0.073 0.000 1.022 203 V CA -1.205 61.032 62.300 -0.106 0.000 0.850 203 V CB 2.003 33.717 31.823 -0.182 0.000 0.992 203 V HN 0.239 nan 8.190 nan 0.000 0.426 204 D N 3.982 124.343 120.400 -0.064 0.000 2.274 204 D HA 0.409 5.049 4.640 0.000 0.000 0.239 204 D C -0.255 175.993 176.300 -0.086 0.000 1.104 204 D CA -0.225 53.746 54.000 -0.048 0.000 0.840 204 D CB 1.605 42.395 40.800 -0.017 0.000 1.100 204 D HN 0.475 nan 8.370 nan 0.000 0.477 205 L N 5.634 126.782 121.223 -0.125 0.000 2.449 205 L HA 0.200 4.540 4.340 0.000 0.000 0.255 205 L C 1.712 178.556 176.870 -0.042 0.000 1.167 205 L CA -0.367 54.304 54.840 -0.281 0.000 1.090 205 L CB 0.188 41.902 42.059 -0.576 0.000 1.385 205 L HN 0.353 nan 8.230 nan 0.000 0.411 206 K N 0.018 120.454 120.400 0.061 0.000 2.225 206 K HA 0.107 4.427 4.320 0.000 0.000 0.204 206 K C 0.837 177.611 176.600 0.290 0.000 1.047 206 K CA 0.512 56.904 56.287 0.174 0.000 0.970 206 K CB -0.196 32.367 32.500 0.106 0.000 0.939 206 K HN 0.362 nan 8.250 nan 0.000 0.472 207 T N -1.886 112.813 114.554 0.241 0.000 2.847 207 T HA 0.246 4.596 4.350 0.000 0.000 0.279 207 T C 0.966 175.918 174.700 0.420 0.000 0.984 207 T CA -0.736 61.535 62.100 0.286 0.000 0.988 207 T CB 0.612 69.584 68.868 0.175 0.000 1.040 207 T HN 0.138 nan 8.240 nan 0.000 0.528 208 F N 0.704 120.787 119.950 0.221 0.000 2.171 208 F HA 0.002 4.529 4.527 0.000 0.000 0.300 208 F C 1.940 177.749 175.800 0.015 0.000 1.090 208 F CA 1.675 59.696 58.000 0.035 0.000 1.293 208 F CB -0.575 38.344 39.000 -0.136 0.000 1.013 208 F HN 0.741 nan 8.300 nan 0.000 0.486 209 D N 0.067 120.448 120.400 -0.031 0.000 2.219 209 D HA -0.166 4.474 4.640 0.000 0.000 0.205 209 D C 1.731 177.935 176.300 -0.160 0.000 0.970 209 D CA 1.405 55.314 54.000 -0.151 0.000 0.851 209 D CB -0.221 40.561 40.800 -0.031 0.000 0.943 209 D HN 0.276 nan 8.370 nan 0.000 0.488 210 D N -0.790 119.569 120.400 -0.069 0.000 2.097 210 D HA -0.167 4.473 4.640 0.000 0.000 0.197 210 D C 1.808 177.987 176.300 -0.202 0.000 0.984 210 D CA 0.911 54.836 54.000 -0.126 0.000 0.826 210 D CB -0.491 40.236 40.800 -0.122 0.000 0.973 210 D HN 0.390 nan 8.370 nan 0.000 0.460 211 Y N 0.886 121.075 120.300 -0.186 0.000 2.242 211 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 211 Y C 2.570 178.283 175.900 -0.313 0.000 1.137 211 Y CA 0.429 58.413 58.100 -0.192 0.000 1.181 211 Y CB -0.593 37.789 38.460 -0.129 0.000 0.989 211 Y HN -0.177 nan 8.280 nan 0.000 0.527 212 V N -0.372 119.325 119.914 -0.361 0.000 2.295 212 V HA -0.320 3.800 4.120 0.000 0.000 0.246 212 V C 2.405 178.350 176.094 -0.248 0.000 1.049 212 V CA 2.241 64.307 62.300 -0.389 0.000 1.024 212 V CB -0.814 30.686 31.823 -0.539 0.000 0.648 212 V HN 0.286 nan 8.190 nan 0.000 0.447 213 K N -0.278 119.984 120.400 -0.230 0.000 2.097 213 K HA -0.117 4.203 4.320 0.000 0.000 0.205 213 K C 2.097 178.567 176.600 -0.217 0.000 1.050 213 K CA 1.555 57.724 56.287 -0.196 0.000 0.938 213 K CB -0.680 31.719 32.500 -0.169 0.000 0.718 213 K HN 0.467 nan 8.250 nan 0.000 0.442 214 L N 0.633 121.714 121.223 -0.238 0.000 2.046 214 L HA 0.070 4.410 4.340 0.000 0.000 0.208 214 L C 2.402 179.112 176.870 -0.267 0.000 1.077 214 L CA 2.403 57.067 54.840 -0.293 0.000 0.747 214 L CB -0.941 40.946 42.059 -0.287 0.000 0.896 214 L HN 0.312 nan 8.230 nan 0.000 0.432 215 A N -0.836 121.875 122.820 -0.182 0.000 1.933 215 A HA -0.219 4.101 4.320 0.000 0.000 0.218 215 A C 2.152 179.640 177.584 -0.161 0.000 1.175 215 A CA 1.802 53.755 52.037 -0.140 0.000 0.628 215 A CB -0.612 18.338 19.000 -0.083 0.000 0.814 215 A HN 0.624 nan 8.150 nan 0.000 0.444 216 E N -0.127 119.970 120.200 -0.170 0.000 2.077 216 E HA -0.178 4.172 4.350 0.000 0.000 0.193 216 E C 2.031 178.516 176.600 -0.191 0.000 0.989 216 E CA 1.195 57.499 56.400 -0.160 0.000 0.800 216 E CB -0.159 29.450 29.700 -0.151 0.000 0.746 216 E HN 0.544 nan 8.360 nan 0.000 0.452 217 K N 0.605 120.861 120.400 -0.240 0.000 2.063 217 K HA -0.137 4.183 4.320 0.000 0.000 0.208 217 K C 2.254 178.648 176.600 -0.344 0.000 1.048 217 K CA 0.970 57.087 56.287 -0.284 0.000 0.928 217 K CB -0.168 32.128 32.500 -0.340 0.000 0.713 217 K HN 0.130 nan 8.250 nan 0.000 0.442 218 L N 0.355 121.347 121.223 -0.385 0.000 2.093 218 L HA -0.125 4.215 4.340 0.000 0.000 0.208 218 L C 2.451 179.173 176.870 -0.246 0.000 1.085 218 L CA 0.944 55.532 54.840 -0.419 0.000 0.755 218 L CB -0.471 41.368 42.059 -0.367 0.000 0.904 218 L HN 0.153 nan 8.230 nan 0.000 0.435 219 A N -0.349 122.357 122.820 -0.189 0.000 2.125 219 A HA -0.181 4.139 4.320 0.000 0.000 0.219 219 A C 2.103 179.602 177.584 -0.142 0.000 1.156 219 A CA 1.245 53.198 52.037 -0.140 0.000 0.671 219 A CB -0.370 18.570 19.000 -0.100 0.000 0.794 219 A HN 0.467 nan 8.150 nan 0.000 0.459 220 E N -0.550 119.545 120.200 -0.175 0.000 2.072 220 E HA -0.166 4.184 4.350 0.000 0.000 0.191 220 E C 1.804 178.280 176.600 -0.206 0.000 0.985 220 E CA 1.463 57.761 56.400 -0.171 0.000 0.801 220 E CB -0.041 29.549 29.700 -0.183 0.000 0.750 220 E HN 0.574 nan 8.360 nan 0.000 0.452 221 K N -0.380 119.851 120.400 -0.281 0.000 2.350 221 K HA 0.171 4.491 4.320 0.000 0.000 0.196 221 K C 0.348 176.820 176.600 -0.214 0.000 1.084 221 K CA 0.021 56.040 56.287 -0.447 0.000 0.967 221 K CB 0.957 32.807 32.500 -1.083 0.000 0.950 221 K HN -0.146 nan 8.250 nan 0.000 0.512 222 S N 0.859 116.510 115.700 -0.081 0.000 2.654 222 S HA 0.165 4.635 4.470 0.000 0.000 0.283 222 S C 0.603 175.111 174.600 -0.153 0.000 1.180 222 S CA -0.609 57.553 58.200 -0.062 0.000 1.021 222 S CB 1.652 64.862 63.200 0.016 0.000 1.018 222 S HN 0.127 nan 8.310 nan 0.000 0.532 223 Q N 0.102 119.758 119.800 -0.240 0.000 2.123 223 Q HA 0.102 4.442 4.340 0.000 0.000 0.199 223 Q C 0.199 175.858 176.000 -0.568 0.000 0.966 223 Q CA 0.769 56.345 55.803 -0.379 0.000 0.845 223 Q CB 0.263 28.732 28.738 -0.448 0.000 0.907 223 Q HN 0.409 nan 8.270 nan 0.000 0.439 224 V N 0.500 120.106 119.914 -0.513 0.000 2.733 224 V HA 0.397 4.517 4.120 0.000 0.000 0.306 224 V C -1.405 174.608 176.094 -0.136 0.000 1.084 224 V CA -0.633 61.467 62.300 -0.334 0.000 0.905 224 V CB 2.205 33.794 31.823 -0.389 0.000 1.010 224 V HN 0.222 nan 8.190 nan 0.000 0.424 225 S N 5.492 121.156 115.700 -0.060 0.000 2.472 225 S HA 0.854 5.324 4.470 0.000 0.000 0.303 225 S C -0.921 173.701 174.600 0.036 0.000 1.099 225 S CA -0.714 57.477 58.200 -0.015 0.000 1.077 225 S CB 1.710 64.880 63.200 -0.049 0.000 1.031 225 S HN 0.907 nan 8.310 nan 0.000 0.487 226 V N 3.207 123.149 119.914 0.046 0.000 2.376 226 V HA 0.501 4.621 4.120 0.000 0.000 0.287 226 V C -0.744 175.368 176.094 0.030 0.000 1.015 226 V CA -0.608 61.723 62.300 0.051 0.000 0.834 226 V CB 1.314 33.147 31.823 0.018 0.000 1.001 226 V HN 0.839 nan 8.190 nan 0.000 0.428 227 V N 3.795 123.753 119.914 0.072 0.000 2.407 227 V HA 0.409 4.529 4.120 0.000 0.000 0.291 227 V C 0.374 176.563 176.094 0.158 0.000 1.018 227 V CA -0.315 62.052 62.300 0.112 0.000 0.842 227 V CB 2.098 33.995 31.823 0.122 0.000 0.996 227 V HN 0.867 nan 8.190 nan 0.000 0.426 228 S N 4.556 120.345 115.700 0.149 0.000 2.564 228 S HA 0.497 4.967 4.470 0.000 0.000 0.278 228 S C -1.059 173.651 174.600 0.184 0.000 1.333 228 S CA 0.023 58.312 58.200 0.148 0.000 1.048 228 S CB 0.282 63.530 63.200 0.081 0.000 0.900 228 S HN 0.674 nan 8.310 nan 0.000 0.505 229 Y N 2.925 123.207 120.300 -0.029 0.000 2.401 229 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 229 Y C -0.364 175.479 175.900 -0.095 0.000 1.071 229 Y CA -0.681 57.303 58.100 -0.193 0.000 1.049 229 Y CB 0.929 39.315 38.460 -0.124 0.000 1.239 229 Y HN 0.832 nan 8.280 nan 0.000 0.437 230 E N 4.935 124.722 120.200 -0.689 0.000 2.199 230 E HA -0.229 4.121 4.350 0.000 0.000 0.208 230 E C 1.038 177.525 176.600 -0.188 0.000 1.310 230 E CA 1.244 57.354 56.400 -0.485 0.000 0.709 230 E CB -1.628 27.686 29.700 -0.643 0.000 1.127 230 E HN 0.942 nan 8.360 nan 0.000 0.354 231 V N -1.655 118.194 119.914 -0.109 0.000 0.497 231 V HA -0.447 3.673 4.120 0.000 0.000 0.092 231 V C 1.696 177.796 176.094 0.009 0.000 2.331 231 V CA 2.916 65.193 62.300 -0.038 0.000 3.613 231 V CB -1.284 30.514 31.823 -0.041 0.000 0.899 231 V HN 0.629 nan 8.190 nan 0.000 0.942 232 K N 1.298 121.721 120.400 0.037 0.000 2.498 232 K HA 0.359 4.679 4.320 0.000 0.000 0.207 232 K C 0.148 176.918 176.600 0.282 0.000 1.033 232 K CA 0.113 56.469 56.287 0.115 0.000 1.138 232 K CB 0.201 32.760 32.500 0.099 0.000 0.860 232 K HN 0.722 nan 8.250 nan 0.000 0.490 233 N N 0.935 119.802 118.700 0.278 0.000 2.357 233 N HA 0.291 5.031 4.740 0.000 0.000 0.284 233 N C -1.608 174.134 175.510 0.387 0.000 1.236 233 N CA -0.675 52.601 53.050 0.378 0.000 0.774 233 N CB 1.944 40.620 38.487 0.315 0.000 1.534 233 N HN 0.047 nan 8.380 nan 0.000 0.478 234 D N 1.213 121.842 120.400 0.382 0.000 2.896 234 D HA 0.441 5.081 4.640 0.000 0.000 0.241 234 D C -0.462 175.975 176.300 0.228 0.000 1.188 234 D CA -0.284 53.897 54.000 0.301 0.000 0.879 234 D CB 2.578 43.599 40.800 0.369 0.000 1.553 234 D HN 0.335 nan 8.370 nan 0.000 0.515 235 I N 1.601 122.284 120.570 0.189 0.000 2.342 235 I HA 0.229 4.399 4.170 0.000 0.000 0.291 235 I C -0.084 176.124 176.117 0.150 0.000 1.010 235 I CA -0.679 60.711 61.300 0.150 0.000 1.308 235 I CB 1.544 39.578 38.000 0.056 0.000 1.400 235 I HN -0.075 nan 8.210 nan 0.000 0.488 236 V N 5.985 126.023 119.914 0.206 0.000 2.409 236 V HA 0.707 4.827 4.120 0.000 0.000 0.291 236 V C 0.041 176.305 176.094 0.283 0.000 1.020 236 V CA -0.503 61.937 62.300 0.233 0.000 0.848 236 V CB 1.460 33.442 31.823 0.264 0.000 0.990 236 V HN 0.825 nan 8.190 nan 0.000 0.430 237 A N 3.697 126.621 122.820 0.174 0.000 2.343 237 A HA 0.920 5.240 4.320 0.000 0.000 0.308 237 A C -0.007 177.645 177.584 0.113 0.000 1.092 237 A CA -0.186 51.928 52.037 0.130 0.000 0.751 237 A CB 1.713 20.716 19.000 0.005 0.000 1.203 237 A HN 0.926 nan 8.150 nan 0.000 0.452 238 T N -1.027 113.641 114.554 0.189 0.000 2.773 238 T HA 0.464 4.814 4.350 0.000 0.000 0.278 238 T C 1.182 175.938 174.700 0.094 0.000 1.011 238 T CA -0.146 62.029 62.100 0.124 0.000 1.014 238 T CB 0.997 70.018 68.868 0.255 0.000 1.293 238 T HN 0.796 nan 8.240 nan 0.000 0.554 239 R N 0.454 121.004 120.500 0.083 0.000 2.152 239 R HA -0.013 4.327 4.340 0.000 0.000 0.232 239 R C 1.569 177.917 176.300 0.080 0.000 1.117 239 R CA 1.697 57.834 56.100 0.061 0.000 0.981 239 R CB -0.521 29.819 30.300 0.066 0.000 0.870 239 R HN 0.763 nan 8.270 nan 0.000 0.451 240 E N 0.538 120.832 120.200 0.156 0.000 2.230 240 E HA 0.123 4.473 4.350 0.000 0.000 0.192 240 E C 0.661 177.281 176.600 0.033 0.000 0.987 240 E CA 0.674 57.163 56.400 0.150 0.000 0.841 240 E CB 0.468 30.337 29.700 0.282 0.000 0.783 240 E HN 0.583 nan 8.360 nan 0.000 0.481 241 G N -0.459 108.326 108.800 -0.025 0.000 2.317 241 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 241 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 241 G C -1.751 172.896 174.900 -0.423 0.000 1.287 241 G CA -0.820 44.071 45.100 -0.349 0.000 0.850 241 G HN -0.040 nan 8.290 nan 0.000 0.515 242 V N 0.522 120.057 119.914 -0.631 0.000 2.638 242 V HA 0.722 4.842 4.120 0.000 0.000 0.306 242 V C -0.763 175.080 176.094 -0.418 0.000 1.052 242 V CA -0.583 61.535 62.300 -0.304 0.000 0.885 242 V CB 1.817 33.534 31.823 -0.176 0.000 0.999 242 V HN 0.672 nan 8.190 nan 0.000 0.424 243 W N 3.890 125.213 121.300 0.039 0.000 2.736 243 W HA 0.738 5.398 4.660 0.000 0.000 0.355 243 W C -1.105 175.452 176.519 0.063 0.000 1.102 243 W CA -0.881 56.496 57.345 0.052 0.000 1.164 243 W CB 2.371 31.864 29.460 0.054 0.000 1.422 243 W HN 0.395 nan 8.180 nan 0.000 0.572 244 L N 2.874 124.269 121.223 0.286 0.000 2.372 244 L HA 0.529 4.869 4.340 0.000 0.000 0.274 244 L C -0.790 176.151 176.870 0.118 0.000 0.988 244 L CA -0.534 54.425 54.840 0.198 0.000 0.833 244 L CB 0.973 43.139 42.059 0.178 0.000 1.236 244 L HN 0.211 nan 8.230 nan 0.000 0.410 245 I N 5.146 125.730 120.570 0.024 0.000 2.331 245 I HA 0.470 4.640 4.170 0.000 0.000 0.292 245 I C -0.003 175.950 176.117 -0.272 0.000 0.998 245 I CA -0.544 60.610 61.300 -0.244 0.000 1.267 245 I CB 0.940 38.574 38.000 -0.609 0.000 1.386 245 I HN 0.520 nan 8.210 nan 0.000 0.476 246 R N 3.783 124.158 120.500 -0.208 0.000 2.513 246 R HA 0.334 4.674 4.340 0.000 0.000 0.301 246 R C -0.532 175.830 176.300 0.103 0.000 0.968 246 R CA -0.640 55.464 56.100 0.008 0.000 0.872 246 R CB 2.289 32.625 30.300 0.060 0.000 1.177 246 R HN 0.658 nan 8.270 nan 0.000 0.444 247 S N 1.506 117.414 115.700 0.346 0.000 2.549 247 S HA 0.011 4.481 4.470 0.000 0.000 0.286 247 S C 0.983 175.719 174.600 0.227 0.000 1.314 247 S CA 0.014 58.449 58.200 0.392 0.000 1.062 247 S CB 0.636 64.050 63.200 0.357 0.000 0.865 247 S HN 0.570 nan 8.310 nan 0.000 0.498 248 K N 2.079 122.606 120.400 0.212 0.000 2.217 248 K HA 0.043 4.363 4.320 0.000 0.000 0.202 248 K C 0.245 176.913 176.600 0.114 0.000 1.051 248 K CA 0.914 57.279 56.287 0.129 0.000 0.952 248 K CB 0.080 32.639 32.500 0.097 0.000 0.736 248 K HN 0.586 nan 8.250 nan 0.000 0.453 249 E N 0.088 120.370 120.200 0.137 0.000 2.320 249 E HA 0.171 4.521 4.350 0.000 0.000 0.264 249 E C -1.224 175.423 176.600 0.078 0.000 0.923 249 E CA -0.542 55.916 56.400 0.097 0.000 0.796 249 E CB 1.641 31.402 29.700 0.103 0.000 1.262 249 E HN 0.011 nan 8.360 nan 0.000 0.428 250 E N 1.201 121.427 120.200 0.044 0.000 2.415 250 E HA 0.141 4.491 4.350 0.000 0.000 0.262 250 E C -0.049 176.555 176.600 0.007 0.000 1.038 250 E CA 0.040 56.454 56.400 0.022 0.000 0.921 250 E CB 0.453 30.155 29.700 0.004 0.000 0.950 250 E HN 0.379 nan 8.360 nan 0.000 0.438 251 I N -1.106 119.460 120.570 -0.007 0.000 2.577 251 I HA 0.349 4.519 4.170 0.000 0.000 0.305 251 I C -0.026 176.043 176.117 -0.079 0.000 0.986 251 I CA -0.924 60.355 61.300 -0.035 0.000 1.189 251 I CB 1.490 39.475 38.000 -0.024 0.000 1.355 251 I HN 0.251 nan 8.210 nan 0.000 0.476 252 D N 3.884 124.191 120.400 -0.155 0.000 2.338 252 D HA -0.005 4.635 4.640 0.000 0.000 0.255 252 D C 1.073 177.286 176.300 -0.145 0.000 1.237 252 D CA 0.223 54.064 54.000 -0.264 0.000 0.883 252 D CB 1.381 41.750 40.800 -0.718 0.000 1.087 252 D HN 0.814 nan 8.370 nan 0.000 0.485 253 T N 1.311 115.818 114.554 -0.077 0.000 2.962 253 T HA -0.154 4.196 4.350 0.000 0.000 0.270 253 T C 1.770 176.486 174.700 0.026 0.000 1.088 253 T CA 1.773 63.863 62.100 -0.017 0.000 1.127 253 T CB 0.043 68.905 68.868 -0.011 0.000 0.883 253 T HN 0.390 nan 8.240 nan 0.000 0.493 254 S N -0.666 115.057 115.700 0.037 0.000 2.522 254 S HA 0.009 4.479 4.470 0.000 0.000 0.227 254 S C 1.430 176.187 174.600 0.261 0.000 0.986 254 S CA 0.346 58.625 58.200 0.132 0.000 0.929 254 S CB -0.710 62.580 63.200 0.151 0.000 0.769 254 S HN 0.807 nan 8.310 nan 0.000 0.529 255 H N 0.238 119.323 119.070 0.025 0.000 2.524 255 H HA 0.356 4.912 4.556 0.000 0.000 0.280 255 H C 1.033 176.381 175.328 0.033 0.000 1.018 255 H CA -0.129 55.935 56.048 0.028 0.000 1.165 255 H CB 0.110 29.873 29.762 0.002 0.000 1.411 255 H HN 0.342 nan 8.280 nan 0.000 0.569 256 L N 0.799 122.106 121.223 0.139 0.000 2.554 256 L HA -0.009 4.331 4.340 0.000 0.000 0.226 256 L C 0.348 177.257 176.870 0.066 0.000 1.137 256 L CA -0.149 54.739 54.840 0.080 0.000 0.863 256 L CB 0.162 42.249 42.059 0.047 0.000 0.985 256 L HN 0.196 nan 8.230 nan 0.000 0.451 257 L N 1.239 122.506 121.223 0.075 0.000 2.562 257 L HA 0.163 4.503 4.340 0.000 0.000 0.271 257 L C 1.234 178.138 176.870 0.056 0.000 1.167 257 L CA 1.019 55.894 54.840 0.059 0.000 0.917 257 L CB -0.162 41.934 42.059 0.062 0.000 1.187 257 L HN 0.305 nan 8.230 nan 0.000 0.482 258 G N 3.227 112.053 108.800 0.043 0.000 2.162 258 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 258 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 258 G C 1.049 175.971 174.900 0.036 0.000 0.976 258 G CA 0.641 45.764 45.100 0.038 0.000 0.655 258 G HN 1.199 nan 8.290 nan 0.000 0.533 259 A N 0.194 123.037 122.820 0.039 0.000 1.902 259 A HA 0.271 4.591 4.320 0.000 0.000 0.217 259 A C 2.787 180.405 177.584 0.056 0.000 1.181 259 A CA 2.260 54.316 52.037 0.030 0.000 0.623 259 A CB -0.954 18.057 19.000 0.018 0.000 0.818 259 A HN 1.617 nan 8.150 nan 0.000 0.443 260 G N -0.611 108.224 108.800 0.059 0.000 2.470 260 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 260 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 260 G C 1.029 175.990 174.900 0.103 0.000 1.121 260 G CA 1.179 46.327 45.100 0.079 0.000 0.766 260 G HN 0.499 nan 8.290 nan 0.000 0.553 261 D N 0.788 121.231 120.400 0.072 0.000 2.183 261 D HA 0.085 4.725 4.640 0.000 0.000 0.205 261 D C 2.775 179.113 176.300 0.062 0.000 0.962 261 D CA 0.873 54.911 54.000 0.064 0.000 0.849 261 D CB -0.328 40.498 40.800 0.043 0.000 0.978 261 D HN 0.275 nan 8.370 nan 0.000 0.488 262 A N 0.452 123.296 122.820 0.041 0.000 1.940 262 A HA -0.236 4.084 4.320 0.000 0.000 0.219 262 A C 2.106 179.724 177.584 0.057 0.000 1.176 262 A CA 1.059 53.102 52.037 0.010 0.000 0.631 262 A CB -0.934 18.038 19.000 -0.047 0.000 0.814 262 A HN 0.217 nan 8.150 nan 0.000 0.446 263 Y N 0.449 120.740 120.300 -0.014 0.000 2.128 263 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 263 Y C 2.537 178.476 175.900 0.065 0.000 1.154 263 Y CA 1.961 60.069 58.100 0.015 0.000 1.149 263 Y CB -0.362 38.097 38.460 -0.001 0.000 0.976 263 Y HN 0.094 nan 8.280 nan 0.000 0.505 264 V N -0.337 119.749 119.914 0.287 0.000 2.379 264 V HA -0.266 3.854 4.120 0.000 0.000 0.245 264 V C 2.582 178.708 176.094 0.052 0.000 1.044 264 V CA 1.542 63.943 62.300 0.169 0.000 1.036 264 V CB -1.496 30.382 31.823 0.092 0.000 0.664 264 V HN 0.496 nan 8.190 nan 0.000 0.453 265 A N 0.425 123.282 122.820 0.062 0.000 1.908 265 A HA 0.019 4.339 4.320 0.000 0.000 0.218 265 A C 1.756 179.433 177.584 0.155 0.000 1.181 265 A CA 1.467 53.536 52.037 0.055 0.000 0.627 265 A CB -1.217 17.811 19.000 0.047 0.000 0.818 265 A HN 0.571 nan 8.150 nan 0.000 0.445 269 Y N 0.918 121.257 120.300 0.066 0.000 2.128 269 Y HA -0.323 4.227 4.550 0.000 0.000 0.284 269 Y C 2.416 178.251 175.900 -0.108 0.000 1.154 269 Y CA 2.913 61.003 58.100 -0.017 0.000 1.149 269 Y CB -0.356 38.103 38.460 -0.003 0.000 0.976 269 Y HN 0.407 nan 8.280 nan 0.000 0.505 270 Y N -0.291 119.954 120.300 -0.093 0.000 2.128 270 Y HA -0.343 4.207 4.550 0.000 0.000 0.284 270 Y C 2.374 178.216 175.900 -0.096 0.000 1.154 270 Y CA 2.099 60.105 58.100 -0.157 0.000 1.149 270 Y CB -1.091 37.389 38.460 0.033 0.000 0.976 270 Y HN 0.300 nan 8.280 nan 0.000 0.505 271 F N 0.196 120.242 119.950 0.159 0.000 2.065 271 F HA -0.301 4.226 4.527 0.000 0.000 0.298 271 F C 2.133 177.835 175.800 -0.164 0.000 1.112 271 F CA 2.076 60.104 58.000 0.047 0.000 1.212 271 F CB -0.761 38.334 39.000 0.159 0.000 0.975 271 F HN 0.056 nan 8.300 nan 0.000 0.476 272 I N 0.151 120.605 120.570 -0.194 0.000 2.142 272 I HA -0.311 3.859 4.170 0.000 0.000 0.240 272 I C 2.384 178.172 176.117 -0.549 0.000 1.078 272 I CA 1.356 62.438 61.300 -0.364 0.000 1.343 272 I CB -0.457 37.413 38.000 -0.217 0.000 1.046 272 I HN 0.066 nan 8.210 nan 0.000 0.405 273 K N -0.171 119.758 120.400 -0.784 0.000 2.116 273 K HA -0.074 4.246 4.320 0.000 0.000 0.203 273 K C 1.356 177.361 176.600 -0.992 0.000 1.052 273 K CA 1.528 57.209 56.287 -1.010 0.000 0.952 273 K CB -0.196 31.390 32.500 -1.523 0.000 0.729 273 K HN 0.533 nan 8.250 nan 0.000 0.446 274 H N -1.589 117.104 119.070 -0.628 0.000 3.233 274 H HA 0.267 4.823 4.556 0.000 0.000 0.263 274 H C 0.624 175.720 175.328 -0.387 0.000 1.168 274 H CA -0.010 55.699 56.048 -0.565 0.000 1.159 274 H CB 1.175 30.378 29.762 -0.932 0.000 1.593 274 H HN 0.302 nan 8.280 nan 0.000 0.580 275 G N 1.148 109.731 108.800 -0.363 0.000 2.698 275 G HA2 -0.143 3.817 3.960 0.000 0.000 0.225 275 G HA3 -0.143 3.817 3.960 0.000 0.000 0.225 275 G C 0.229 175.011 174.900 -0.196 0.000 1.345 275 G CA -0.446 44.413 45.100 -0.402 0.000 0.871 275 G HN 0.480 nan 8.290 nan 0.000 0.540 276 A N 0.122 122.800 122.820 -0.235 0.000 2.728 276 A HA 0.427 4.747 4.320 0.000 0.000 0.258 276 A C 0.877 178.137 177.584 -0.540 0.000 1.454 276 A CA 0.671 52.543 52.037 -0.275 0.000 1.146 276 A CB -0.623 18.206 19.000 -0.285 0.000 0.985 276 A HN 0.952 nan 8.150 nan 0.000 0.603 277 N N 0.720 119.304 118.700 -0.193 0.000 2.555 277 N HA 0.170 4.910 4.740 0.000 0.000 0.244 277 N C 0.293 175.719 175.510 -0.141 0.000 1.114 277 N CA -0.424 52.523 53.050 -0.171 0.000 0.963 277 N CB -0.271 38.230 38.487 0.023 0.000 1.276 277 N HN 0.271 nan 8.380 nan 0.000 0.510 278 F N 1.878 121.852 119.950 0.040 0.000 2.095 278 F HA -0.177 4.350 4.527 0.000 0.000 0.298 278 F C 2.006 177.758 175.800 -0.080 0.000 1.104 278 F CA 0.607 58.628 58.000 0.035 0.000 1.232 278 F CB -0.620 38.423 39.000 0.072 0.000 0.987 278 F HN 0.409 nan 8.300 nan 0.000 0.475 279 L N -0.059 121.141 121.223 -0.038 0.000 2.046 279 L HA -0.116 4.224 4.340 0.000 0.000 0.208 279 L C 1.467 178.222 176.870 -0.192 0.000 1.077 279 L CA 1.581 56.269 54.840 -0.255 0.000 0.747 279 L CB -0.687 40.972 42.059 -0.667 0.000 0.896 279 L HN -0.063 nan 8.230 nan 0.000 0.432 283 K N -0.609 119.786 120.400 -0.009 0.000 2.025 283 K HA 0.060 4.380 4.320 0.000 0.000 0.207 283 K C 1.631 178.175 176.600 -0.093 0.000 1.049 283 K CA 1.773 57.994 56.287 -0.110 0.000 0.933 283 K CB -0.258 32.276 32.500 0.056 0.000 0.714 283 K HN 0.404 nan 8.250 nan 0.000 0.438 284 F N 1.330 121.292 119.950 0.019 0.000 2.134 284 F HA -0.119 4.408 4.527 0.000 0.000 0.299 284 F C 2.101 177.889 175.800 -0.019 0.000 1.097 284 F CA 1.674 59.788 58.000 0.191 0.000 1.264 284 F CB -0.567 38.685 39.000 0.420 0.000 1.001 284 F HN 0.049 nan 8.300 nan 0.000 0.479 285 G N -0.415 108.421 108.800 0.060 0.000 2.446 285 G HA2 -0.357 3.603 3.960 0.000 0.000 0.217 285 G HA3 -0.357 3.603 3.960 0.000 0.000 0.217 285 G C 1.664 175.915 174.900 -1.082 0.000 1.168 285 G CA 0.944 45.797 45.100 -0.413 0.000 0.771 285 G HN 0.431 nan 8.290 nan 0.000 0.551 286 F N 2.248 121.487 119.950 -1.184 0.000 2.134 286 F HA 0.077 4.604 4.527 0.000 0.000 0.299 286 F C 2.851 178.238 175.800 -0.689 0.000 1.097 286 F CA 1.296 58.709 58.000 -0.978 0.000 1.264 286 F CB -0.195 38.304 39.000 -0.836 0.000 1.001 286 F HN 0.230 nan 8.300 nan 0.000 0.479 287 A N -1.180 121.392 122.820 -0.413 0.000 1.902 287 A HA -0.212 4.108 4.320 0.000 0.000 0.217 287 A C 2.342 179.780 177.584 -0.243 0.000 1.181 287 A CA 1.950 53.862 52.037 -0.207 0.000 0.623 287 A CB -1.361 17.526 19.000 -0.188 0.000 0.818 287 A HN 0.436 nan 8.150 nan 0.000 0.443 288 S N -0.441 115.045 115.700 -0.357 0.000 2.355 288 S HA -0.006 4.464 4.470 0.000 0.000 0.222 288 S C 2.208 176.675 174.600 -0.223 0.000 1.031 288 S CA 1.511 59.545 58.200 -0.276 0.000 0.993 288 S CB -0.510 62.551 63.200 -0.231 0.000 0.859 288 S HN 0.833 nan 8.310 nan 0.000 0.453 289 A N 1.546 124.178 122.820 -0.313 0.000 1.908 289 A HA 0.003 4.323 4.320 0.000 0.000 0.218 289 A C 2.260 179.722 177.584 -0.205 0.000 1.181 289 A CA 1.529 53.429 52.037 -0.228 0.000 0.627 289 A CB -0.879 17.976 19.000 -0.241 0.000 0.818 289 A HN 0.584 nan 8.150 nan 0.000 0.445 290 L N -0.982 120.081 121.223 -0.268 0.000 2.046 290 L HA -0.210 4.130 4.340 0.000 0.000 0.208 290 L C 3.131 179.970 176.870 -0.052 0.000 1.077 290 L CA 1.078 55.829 54.840 -0.147 0.000 0.747 290 L CB -0.520 41.499 42.059 -0.067 0.000 0.896 290 L HN 0.469 nan 8.230 nan 0.000 0.432 291 A N -0.092 122.705 122.820 -0.038 0.000 1.902 291 A HA -0.203 4.117 4.320 0.000 0.000 0.217 291 A C 2.503 180.170 177.584 0.139 0.000 1.181 291 A CA 1.722 53.783 52.037 0.040 0.000 0.623 291 A CB -0.706 18.311 19.000 0.029 0.000 0.818 291 A HN 0.428 nan 8.150 nan 0.000 0.443 292 A N -0.250 122.620 122.820 0.083 0.000 1.940 292 A HA -0.124 4.196 4.320 0.000 0.000 0.219 292 A C 2.331 180.014 177.584 0.164 0.000 1.176 292 A CA 2.420 54.553 52.037 0.160 0.000 0.631 292 A CB -1.381 17.639 19.000 0.033 0.000 0.814 292 A HN 0.873 nan 8.150 nan 0.000 0.446 293 T N -3.241 111.367 114.554 0.091 0.000 3.160 293 T HA 0.018 4.368 4.350 0.000 0.000 0.257 293 T C 1.381 176.197 174.700 0.194 0.000 1.147 293 T CA 0.485 62.659 62.100 0.122 0.000 1.064 293 T CB -0.254 68.642 68.868 0.046 0.000 0.949 293 T HN 0.318 nan 8.240 nan 0.000 0.526 294 R N 0.969 121.540 120.500 0.120 0.000 2.323 294 R HA 0.308 4.648 4.340 0.000 0.000 0.198 294 R C 0.530 176.825 176.300 -0.008 0.000 0.988 294 R CA 0.206 56.358 56.100 0.087 0.000 1.041 294 R CB -0.240 30.055 30.300 -0.007 0.000 0.926 294 R HN 0.524 nan 8.270 nan 0.000 0.476 295 R N 0.110 120.529 120.500 -0.135 0.000 2.744 295 R HA 0.207 4.547 4.340 0.000 0.000 0.279 295 R C 0.873 176.768 176.300 -0.676 0.000 0.977 295 R CA -0.531 55.307 56.100 -0.437 0.000 0.906 295 R CB 1.651 31.663 30.300 -0.480 0.000 1.197 295 R HN -0.036 nan 8.270 nan 0.000 0.463 296 K N 0.313 120.184 120.400 -0.882 0.000 2.217 296 K HA -0.019 4.301 4.320 0.000 0.000 0.202 296 K C -0.211 176.292 176.600 -0.162 0.000 1.051 296 K CA 0.978 56.864 56.287 -0.669 0.000 0.952 296 K CB 0.120 32.288 32.500 -0.552 0.000 0.736 296 K HN 0.376 nan 8.250 nan 0.000 0.453 297 E N 2.094 122.197 120.200 -0.162 0.000 2.392 297 E HA 0.042 4.392 4.350 0.000 0.000 0.256 297 E C -0.703 175.971 176.600 0.124 0.000 1.145 297 E CA -0.324 56.142 56.400 0.109 0.000 0.929 297 E CB 0.583 30.322 29.700 0.066 0.000 0.998 297 E HN 0.082 nan 8.360 nan 0.000 0.442 298 K N 2.129 122.620 120.400 0.150 0.000 2.361 298 K HA -0.027 4.293 4.320 0.000 0.000 0.283 298 K C -1.226 175.469 176.600 0.157 0.000 1.078 298 K CA 0.248 56.606 56.287 0.119 0.000 1.041 298 K CB -0.085 32.466 32.500 0.085 0.000 0.932 298 K HN 0.487 nan 8.250 nan 0.000 0.462 302 D N -0.016 120.308 120.400 -0.127 0.000 2.432 302 D HA 0.190 4.830 4.640 0.000 0.000 0.258 302 D C 1.076 177.345 176.300 -0.052 0.000 1.146 302 D CA -0.782 53.175 54.000 -0.070 0.000 1.015 302 D CB 0.581 41.373 40.800 -0.014 0.000 1.107 302 D HN 0.153 nan 8.370 nan 0.000 0.529 303 L N -0.084 121.112 121.223 -0.045 0.000 2.012 303 L HA -0.150 4.190 4.340 0.000 0.000 0.210 303 L C 2.035 178.921 176.870 0.026 0.000 1.073 303 L CA 1.845 56.678 54.840 -0.011 0.000 0.748 303 L CB -0.888 41.176 42.059 0.008 0.000 0.891 303 L HN 0.444 nan 8.230 nan 0.000 0.431 304 E N -0.207 120.011 120.200 0.031 0.000 2.055 304 E HA -0.343 4.007 4.350 0.000 0.000 0.209 304 E C 2.101 178.729 176.600 0.048 0.000 1.036 304 E CA 1.877 58.302 56.400 0.043 0.000 0.849 304 E CB -0.589 29.136 29.700 0.042 0.000 0.767 304 E HN 0.611 nan 8.360 nan 0.000 0.461 305 A N 0.882 123.731 122.820 0.050 0.000 1.908 305 A HA -0.196 4.124 4.320 0.000 0.000 0.218 305 A C 2.340 179.946 177.584 0.037 0.000 1.181 305 A CA 1.591 53.666 52.037 0.064 0.000 0.627 305 A CB -0.707 18.367 19.000 0.123 0.000 0.818 305 A HN 0.231 nan 8.150 nan 0.000 0.445 306 I N -0.769 119.790 120.570 -0.018 0.000 2.163 306 I HA -0.263 3.907 4.170 0.000 0.000 0.240 306 I C 2.483 178.621 176.117 0.035 0.000 1.081 306 I CA 1.684 62.928 61.300 -0.094 0.000 1.353 306 I CB -0.315 37.493 38.000 -0.321 0.000 1.054 306 I HN 0.253 nan 8.210 nan 0.000 0.407 307 K N 0.863 121.304 120.400 0.068 0.000 2.063 307 K HA -0.208 4.112 4.320 0.000 0.000 0.208 307 K C 2.284 179.003 176.600 0.199 0.000 1.048 307 K CA 1.950 58.321 56.287 0.140 0.000 0.928 307 K CB -0.210 32.331 32.500 0.068 0.000 0.713 307 K HN 0.252 nan 8.250 nan 0.000 0.442 308 K N 0.969 121.457 120.400 0.147 0.000 2.360 308 K HA -0.079 4.241 4.320 0.000 0.000 0.201 308 K C 1.289 178.042 176.600 0.256 0.000 1.046 308 K CA 1.254 57.640 56.287 0.164 0.000 0.945 308 K CB -0.305 32.264 32.500 0.115 0.000 0.750 308 K HN 0.211 nan 8.250 nan 0.000 0.464 309 E N -0.532 119.822 120.200 0.258 0.000 2.502 309 E HA 0.042 4.392 4.350 0.000 0.000 0.194 309 E C 1.149 177.967 176.600 0.364 0.000 1.062 309 E CA 0.377 56.969 56.400 0.321 0.000 0.867 309 E CB -0.362 29.458 29.700 0.200 0.000 0.888 309 E HN 0.676 nan 8.360 nan 0.000 0.510 310 Y N 1.381 121.768 120.300 0.145 0.000 2.421 310 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 310 Y C 1.470 177.168 175.900 -0.337 0.000 1.136 310 Y CA 1.079 59.130 58.100 -0.082 0.000 1.255 310 Y CB 0.328 38.771 38.460 -0.029 0.000 0.991 310 Y HN -0.027 nan 8.280 nan 0.000 0.552 311 D N -1.904 118.464 120.400 -0.053 0.000 2.339 311 D HA -0.030 4.610 4.640 0.000 0.000 0.217 311 D C 0.929 177.010 176.300 -0.365 0.000 1.050 311 D CA 0.636 54.496 54.000 -0.233 0.000 0.856 311 D CB -0.106 40.563 40.800 -0.218 0.000 0.922 311 D HN 0.520 nan 8.370 nan 0.000 0.518 312 H N -0.537 118.499 119.070 -0.058 0.000 2.594 312 H HA 0.152 4.708 4.556 0.000 0.000 0.279 312 H C 0.095 175.530 175.328 0.177 0.000 1.042 312 H CA -0.027 56.063 56.048 0.070 0.000 1.177 312 H CB 0.419 30.264 29.762 0.137 0.000 1.524 312 H HN 0.138 nan 8.280 nan 0.000 0.537 313 F N -0.222 119.763 119.950 0.059 0.000 2.664 313 F HA 0.613 5.140 4.527 0.000 0.000 0.317 313 F C -0.367 175.379 175.800 -0.090 0.000 1.108 313 F CA -1.252 56.729 58.000 -0.032 0.000 0.957 313 F CB 1.331 40.241 39.000 -0.151 0.000 1.365 313 F HN -0.188 nan 8.300 nan 0.000 0.475 314 T N -0.819 113.791 114.554 0.093 0.000 2.916 314 T HA 0.810 5.160 4.350 0.000 0.000 0.292 314 T C -1.473 173.286 174.700 0.099 0.000 1.055 314 T CA -0.857 61.257 62.100 0.024 0.000 1.009 314 T CB 1.659 70.537 68.868 0.017 0.000 1.118 314 T HN 0.747 nan 8.240 nan 0.000 0.497 315 V N 1.928 121.895 119.914 0.087 0.000 2.483 315 V HA 0.470 4.590 4.120 0.000 0.000 0.297 315 V C -0.389 175.789 176.094 0.141 0.000 1.027 315 V CA -0.857 61.517 62.300 0.123 0.000 0.855 315 V CB 1.414 33.321 31.823 0.139 0.000 0.995 315 V HN 1.007 nan 8.190 nan 0.000 0.424 316 E N 3.401 123.691 120.200 0.150 0.000 2.202 316 E HA 0.623 4.973 4.350 0.000 0.000 0.272 316 E C -0.621 176.085 176.600 0.178 0.000 0.951 316 E CA -1.063 55.414 56.400 0.128 0.000 0.813 316 E CB 2.350 32.087 29.700 0.062 0.000 1.151 316 E HN 0.527 nan 8.360 nan 0.000 0.398 317 R N 1.941 122.500 120.500 0.099 0.000 2.234 317 R HA 0.176 4.516 4.340 0.000 0.000 0.324 317 R C 0.135 176.356 176.300 -0.131 0.000 1.054 317 R CA -0.081 55.956 56.100 -0.104 0.000 0.912 317 R CB 0.696 30.921 30.300 -0.125 0.000 1.030 317 R HN 0.472 nan 8.270 nan 0.000 0.455 318 V N 3.705 123.505 119.914 -0.190 0.000 2.374 318 V HA 0.105 4.225 4.120 0.000 0.000 0.241 318 V C 0.736 176.742 176.094 -0.147 0.000 1.034 318 V CA 1.205 63.451 62.300 -0.089 0.000 1.037 318 V CB -0.203 31.619 31.823 -0.002 0.000 0.682 318 V HN 0.694 nan 8.190 nan 0.000 0.463 319 K N 0.000 120.242 120.400 -0.263 0.000 2.780 319 K HA 0.000 4.320 4.320 0.000 0.000 0.191 319 K CA 0.000 56.142 56.287 -0.242 0.000 0.838 319 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543