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 3pdb_1_A DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAX DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.490 174.600 -0.183 0.000 1.055 30 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 30 S CB 0.000 63.121 63.200 -0.131 0.000 0.593 31 S N -1.351 114.235 115.700 -0.189 0.000 2.556 31 S HA 0.523 4.993 4.470 0.000 0.000 0.271 31 S C -0.798 173.637 174.600 -0.275 0.000 1.135 31 S CA -0.648 57.420 58.200 -0.220 0.000 0.858 31 S CB 0.633 63.812 63.200 -0.036 0.000 1.114 31 S HN 0.692 nan 8.310 nan 0.000 0.468 32 W N 1.468 122.551 121.300 -0.361 0.000 2.321 32 W HA -0.078 4.582 4.660 0.000 0.000 0.285 32 W C 0.675 176.770 176.519 -0.706 0.000 1.213 32 W CA 0.559 57.429 57.345 -0.791 0.000 1.205 32 W CB -0.037 28.598 29.460 -1.376 0.000 1.134 32 W HN 0.712 nan 8.180 nan 0.000 0.549 33 W N -1.681 119.780 121.300 0.267 0.000 2.300 33 W HA 0.245 4.905 4.660 0.000 0.000 0.366 33 W C 1.379 177.910 176.519 0.020 0.000 0.913 33 W CA -0.290 57.120 57.345 0.108 0.000 2.200 33 W CB -0.364 29.131 29.460 0.058 0.000 1.182 33 W HN -0.422 nan 8.180 nan 0.000 0.586 34 T N -0.587 114.116 114.554 0.249 0.000 2.915 34 T HA -0.225 4.125 4.350 0.000 0.000 0.269 34 T C 1.371 176.166 174.700 0.158 0.000 1.071 34 T CA 1.969 64.166 62.100 0.162 0.000 1.132 34 T CB -0.216 68.720 68.868 0.114 0.000 0.878 34 T HN 0.480 nan 8.240 nan 0.000 0.479 35 H N -0.566 118.585 119.070 0.135 0.000 2.553 35 H HA 0.398 4.954 4.556 0.000 0.000 0.265 35 H C 0.420 175.824 175.328 0.127 0.000 0.964 35 H CA -0.250 55.865 56.048 0.111 0.000 1.156 35 H CB -0.405 29.419 29.762 0.102 0.000 1.411 35 H HN 0.057 nan 8.280 nan 0.000 0.558 36 V N 3.191 122.867 119.914 -0.396 0.000 2.425 36 V HA -0.040 4.080 4.120 0.000 0.000 0.276 36 V C 0.339 176.386 176.094 -0.079 0.000 1.017 36 V CA 0.074 62.231 62.300 -0.238 0.000 1.062 36 V CB 0.126 31.842 31.823 -0.178 0.000 0.997 36 V HN 0.494 nan 8.190 nan 0.000 0.476 37 E N 3.879 124.052 120.200 -0.045 0.000 2.354 37 E HA 0.218 4.569 4.350 0.000 0.000 0.269 37 E C 0.055 176.639 176.600 -0.026 0.000 1.036 37 E CA -0.861 55.530 56.400 -0.015 0.000 0.876 37 E CB 0.973 30.675 29.700 0.003 0.000 1.009 37 E HN 0.560 nan 8.360 nan 0.000 0.416 38 M N 2.410 122.001 119.600 -0.016 0.000 2.290 38 M HA 0.012 4.492 4.480 0.000 0.000 0.356 38 M C 0.217 176.505 176.300 -0.019 0.000 1.448 38 M CA 0.445 55.734 55.300 -0.018 0.000 0.993 38 M CB 0.271 32.866 32.600 -0.009 0.000 1.934 38 M HN 0.524 nan 8.290 nan 0.000 0.461 39 G N 5.922 114.706 108.800 -0.026 0.000 2.572 39 G HA2 0.558 4.518 3.960 0.000 0.000 0.261 39 G HA3 0.558 4.518 3.960 0.000 0.000 0.261 39 G C -2.365 172.524 174.900 -0.018 0.000 1.197 39 G CA -1.121 43.964 45.100 -0.025 0.000 0.870 39 G HN 0.719 nan 8.290 nan 0.000 0.548 40 P HA 0.230 nan 4.420 nan 0.000 0.269 40 P C -2.227 175.066 177.300 -0.012 0.000 1.215 40 P CA -0.852 62.241 63.100 -0.012 0.000 0.780 40 P CB -0.013 31.679 31.700 -0.012 0.000 0.898 41 P HA 0.043 nan 4.420 nan 0.000 0.266 41 P C -0.272 177.025 177.300 -0.005 0.000 1.195 41 P CA 0.119 63.217 63.100 -0.003 0.000 0.768 41 P CB 0.403 32.106 31.700 0.005 0.000 0.838 42 D N 3.493 123.890 120.400 -0.005 0.000 2.346 42 D HA 0.061 4.701 4.640 0.000 0.000 0.260 42 D C -1.484 174.820 176.300 0.006 0.000 1.252 42 D CA -1.929 52.067 54.000 -0.007 0.000 0.895 42 D CB 0.788 41.584 40.800 -0.007 0.000 1.097 42 D HN 0.122 nan 8.370 nan 0.000 0.489 43 P HA -0.030 nan 4.420 nan 0.000 0.216 43 P C 1.850 179.170 177.300 0.034 0.000 1.153 43 P CA 0.596 63.708 63.100 0.021 0.000 0.844 43 P CB 0.339 32.049 31.700 0.016 0.000 0.787 44 I N -0.992 119.595 120.570 0.028 0.000 2.151 44 I HA -0.247 3.923 4.170 0.000 0.000 0.243 44 I C 2.309 178.453 176.117 0.046 0.000 1.080 44 I CA 1.230 62.556 61.300 0.043 0.000 1.339 44 I CB -0.809 37.217 38.000 0.042 0.000 1.039 44 I HN -0.079 nan 8.210 nan 0.000 0.409 45 L N 1.369 122.612 121.223 0.033 0.000 2.131 45 L HA -0.089 4.251 4.340 0.000 0.000 0.210 45 L C 2.375 179.266 176.870 0.036 0.000 1.092 45 L CA 2.022 56.881 54.840 0.031 0.000 0.759 45 L CB -1.105 40.966 42.059 0.020 0.000 0.903 45 L HN 0.194 nan 8.230 nan 0.000 0.435 46 G N -1.278 107.546 108.800 0.040 0.000 2.446 46 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 46 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 46 G C 1.565 176.510 174.900 0.075 0.000 1.168 46 G CA 1.090 46.221 45.100 0.051 0.000 0.771 46 G HN 0.311 nan 8.290 nan 0.000 0.551 47 V N 0.521 120.493 119.914 0.097 0.000 2.295 47 V HA -0.171 3.949 4.120 0.000 0.000 0.246 47 V C 3.131 179.282 176.094 0.095 0.000 1.049 47 V CA 2.353 64.748 62.300 0.158 0.000 1.024 47 V CB -0.794 31.128 31.823 0.163 0.000 0.648 47 V HN 0.383 nan 8.190 nan 0.000 0.447 48 T N -0.705 113.884 114.554 0.058 0.000 2.788 48 T HA -0.185 4.166 4.350 0.000 0.000 0.268 48 T C 1.839 176.574 174.700 0.058 0.000 1.044 48 T CA 1.708 63.834 62.100 0.043 0.000 1.139 48 T CB -0.136 68.749 68.868 0.027 0.000 0.867 48 T HN 0.584 nan 8.240 nan 0.000 0.454 49 E N 0.664 120.881 120.200 0.027 0.000 2.047 49 E HA 0.007 4.357 4.350 0.000 0.000 0.191 49 E C 2.515 179.086 176.600 -0.047 0.000 0.987 49 E CA 0.896 57.297 56.400 0.003 0.000 0.799 49 E CB -0.190 29.515 29.700 0.008 0.000 0.752 49 E HN 0.431 nan 8.360 nan 0.000 0.449 50 A N 1.056 123.849 122.820 -0.044 0.000 1.908 50 A HA -0.226 4.094 4.320 0.000 0.000 0.218 50 A C 2.029 179.369 177.584 -0.406 0.000 1.181 50 A CA 1.407 53.400 52.037 -0.073 0.000 0.627 50 A CB -0.901 18.176 19.000 0.129 0.000 0.818 50 A HN 0.410 nan 8.150 nan 0.000 0.445 51 F N 0.837 120.238 119.950 -0.914 0.000 2.120 51 F HA -0.215 4.312 4.527 0.001 0.000 0.300 51 F C 2.065 177.591 175.800 -0.456 0.000 1.095 51 F CA 2.332 59.631 58.000 -1.169 0.000 1.249 51 F CB -0.122 38.421 39.000 -0.761 0.000 0.995 51 F HN 0.134 nan 8.300 nan 0.000 0.480 52 K N -0.100 120.089 120.400 -0.351 0.000 2.217 52 K HA -0.067 4.253 4.320 0.000 0.000 0.202 52 K C 2.167 178.598 176.600 -0.282 0.000 1.051 52 K CA 0.944 57.039 56.287 -0.320 0.000 0.952 52 K CB -0.147 32.313 32.500 -0.066 0.000 0.736 52 K HN 0.322 nan 8.250 nan 0.000 0.453 53 R N 0.973 121.344 120.500 -0.216 0.000 2.115 53 R HA -0.036 4.304 4.340 0.000 0.000 0.226 53 R C 0.667 176.880 176.300 -0.145 0.000 1.100 53 R CA 0.427 56.445 56.100 -0.137 0.000 0.980 53 R CB -0.103 30.154 30.300 -0.071 0.000 0.875 53 R HN 0.152 nan 8.270 nan 0.000 0.445 54 D N 0.579 120.856 120.400 -0.205 0.000 2.425 54 D HA -0.051 4.589 4.640 0.000 0.000 0.247 54 D C 0.740 176.953 176.300 -0.146 0.000 1.147 54 D CA 0.607 54.540 54.000 -0.112 0.000 0.879 54 D CB 1.357 42.146 40.800 -0.019 0.000 1.179 54 D HN 0.166 nan 8.370 nan 0.000 0.456 55 T N 0.330 114.840 114.554 -0.074 0.000 3.054 55 T HA 0.032 4.382 4.350 0.000 0.000 0.255 55 T C 0.756 175.427 174.700 -0.050 0.000 1.035 55 T CA -0.688 61.368 62.100 -0.072 0.000 0.941 55 T CB -0.024 68.813 68.868 -0.051 0.000 1.026 55 T HN 0.191 nan 8.240 nan 0.000 0.533 56 N N 2.852 121.536 118.700 -0.026 0.000 2.440 56 N HA 0.016 4.756 4.740 0.000 0.000 0.265 56 N C 1.408 176.900 175.510 -0.029 0.000 1.239 56 N CA 0.637 53.682 53.050 -0.009 0.000 0.909 56 N CB 1.377 39.887 38.487 0.039 0.000 1.066 56 N HN 0.442 nan 8.380 nan 0.000 0.474 57 S N 3.557 119.232 115.700 -0.042 0.000 2.453 57 S HA -0.012 4.458 4.470 0.000 0.000 0.231 57 S C 1.014 175.568 174.600 -0.076 0.000 1.005 57 S CA 0.620 58.788 58.200 -0.054 0.000 0.949 57 S CB 0.021 63.189 63.200 -0.053 0.000 0.774 57 S HN 0.493 nan 8.310 nan 0.000 0.510 58 K N 2.396 122.725 120.400 -0.120 0.000 2.505 58 K HA 0.126 4.446 4.320 0.000 0.000 0.192 58 K C 0.484 177.038 176.600 -0.077 0.000 1.025 58 K CA 0.074 56.199 56.287 -0.271 0.000 1.086 58 K CB -0.308 31.824 32.500 -0.613 0.000 0.840 58 K HN 0.787 nan 8.250 nan 0.000 0.514 59 K N 0.539 120.986 120.400 0.079 0.000 2.380 59 K HA 0.172 4.492 4.320 0.000 0.000 0.267 59 K C -0.226 176.620 176.600 0.411 0.000 0.990 59 K CA 0.271 56.727 56.287 0.283 0.000 0.946 59 K CB 0.497 33.127 32.500 0.218 0.000 0.937 59 K HN -0.150 nan 8.250 nan 0.000 0.491 60 M N 2.077 122.001 119.600 0.540 0.000 2.393 60 M HA 0.158 4.638 4.480 0.000 0.000 0.299 60 M C -0.953 175.501 176.300 0.256 0.000 1.103 60 M CA -0.874 54.650 55.300 0.373 0.000 0.910 60 M CB 2.241 34.993 32.600 0.253 0.000 1.659 60 M HN 0.646 nan 8.290 nan 0.000 0.445 61 N N 3.533 122.045 118.700 -0.314 0.000 2.645 61 N HA 0.333 5.073 4.740 0.000 0.000 0.233 61 N C -0.664 174.707 175.510 -0.232 0.000 1.058 61 N CA -0.104 52.551 53.050 -0.657 0.000 0.942 61 N CB 0.296 37.837 38.487 -1.578 0.000 1.210 61 N HN 0.727 nan 8.380 nan 0.000 0.512 62 L N 1.489 122.690 121.223 -0.036 0.000 2.791 62 L HA 0.362 4.702 4.340 0.000 0.000 0.239 62 L C 1.607 178.519 176.870 0.069 0.000 1.203 62 L CA -0.181 54.670 54.840 0.020 0.000 1.002 62 L CB 0.357 42.449 42.059 0.055 0.000 1.295 62 L HN 0.491 nan 8.230 nan 0.000 0.504 63 G N -0.443 108.376 108.800 0.032 0.000 2.887 63 G HA2 0.017 3.977 3.960 0.000 0.000 0.211 63 G HA3 0.017 3.977 3.960 0.000 0.000 0.211 63 G C 0.559 175.510 174.900 0.085 0.000 1.152 63 G CA -0.007 45.139 45.100 0.078 0.000 0.769 63 G HN 0.093 nan 8.290 nan 0.000 0.541 64 V N 1.576 121.499 119.914 0.015 0.000 2.599 64 V HA 0.477 4.598 4.120 0.000 0.000 0.300 64 V C 1.289 177.459 176.094 0.127 0.000 1.034 64 V CA 0.762 63.065 62.300 0.005 0.000 1.115 64 V CB 1.300 33.066 31.823 -0.096 0.000 0.934 64 V HN 0.120 nan 8.190 nan 0.000 0.485 65 G N 4.958 113.840 108.800 0.137 0.000 3.702 65 G HA2 0.654 4.614 3.960 0.000 0.000 0.288 65 G HA3 0.654 4.614 3.960 0.000 0.000 0.288 65 G C 0.023 175.026 174.900 0.171 0.000 1.193 65 G CA 0.502 45.770 45.100 0.280 0.000 0.952 65 G HN 1.365 nan 8.290 nan 0.000 0.544 66 A N -0.619 122.220 122.820 0.032 0.000 2.612 66 A HA 0.580 4.900 4.320 0.000 0.000 0.293 66 A C -1.370 176.238 177.584 0.041 0.000 1.075 66 A CA -0.862 51.131 52.037 -0.074 0.000 0.680 66 A CB 0.813 19.456 19.000 -0.595 0.000 1.279 66 A HN 0.244 nan 8.150 nan 0.000 0.411 67 Y N 1.721 122.096 120.300 0.125 0.000 2.702 67 Y HA 0.401 4.952 4.550 0.000 0.000 0.336 67 Y C 0.464 176.436 175.900 0.120 0.000 1.235 67 Y CA 0.961 59.194 58.100 0.223 0.000 1.492 67 Y CB 0.456 39.185 38.460 0.448 0.000 1.308 67 Y HN 0.596 nan 8.280 nan 0.000 0.589 68 R N 4.233 124.268 120.500 -0.775 0.000 2.744 68 R HA 0.216 4.556 4.340 0.000 0.000 0.279 68 R C -0.695 175.084 176.300 -0.869 0.000 0.977 68 R CA -0.893 54.876 56.100 -0.553 0.000 0.906 68 R CB 1.355 31.476 30.300 -0.299 0.000 1.197 68 R HN 0.857 nan 8.270 nan 0.000 0.463 69 D N -0.456 119.731 120.400 -0.355 0.000 2.440 69 D HA -0.025 4.615 4.640 0.000 0.000 0.269 69 D C 0.368 176.568 176.300 -0.167 0.000 1.249 69 D CA -0.289 53.581 54.000 -0.216 0.000 1.055 69 D CB 0.467 41.231 40.800 -0.060 0.000 1.104 69 D HN 0.370 nan 8.370 nan 0.000 0.561 70 D N -2.090 118.252 120.400 -0.096 0.000 2.371 70 D HA -0.036 4.604 4.640 0.000 0.000 0.221 70 D C 0.254 176.526 176.300 -0.048 0.000 0.986 70 D CA 0.564 54.522 54.000 -0.070 0.000 0.899 70 D CB -0.334 40.438 40.800 -0.047 0.000 0.902 70 D HN 0.421 nan 8.370 nan 0.000 0.530 71 N N -1.024 117.653 118.700 -0.039 0.000 2.251 71 N HA 0.242 4.982 4.740 0.000 0.000 0.217 71 N C 0.737 176.234 175.510 -0.022 0.000 1.124 71 N CA 0.256 53.294 53.050 -0.020 0.000 0.843 71 N CB 1.158 39.645 38.487 -0.001 0.000 1.024 71 N HN 0.044 nan 8.380 nan 0.000 0.501 72 G N 1.118 109.884 108.800 -0.056 0.000 2.221 72 G HA2 -0.294 3.666 3.960 0.000 0.000 0.265 72 G HA3 -0.294 3.666 3.960 0.000 0.000 0.265 72 G C -0.188 174.688 174.900 -0.040 0.000 1.041 72 G CA 0.206 45.269 45.100 -0.062 0.000 0.807 72 G HN 0.196 nan 8.290 nan 0.000 0.502 73 K N -0.108 120.277 120.400 -0.025 0.000 2.166 73 K HA 0.482 4.802 4.320 0.000 0.000 0.245 73 K C -2.499 174.131 176.600 0.049 0.000 0.967 73 K CA -2.084 54.216 56.287 0.021 0.000 0.863 73 K CB 1.802 34.334 32.500 0.054 0.000 1.107 73 K HN -0.062 nan 8.250 nan 0.000 0.436 74 P HA -0.062 nan 4.420 nan 0.000 0.268 74 P C -1.150 176.310 177.300 0.267 0.000 1.208 74 P CA 0.265 63.443 63.100 0.130 0.000 0.777 74 P CB 0.194 31.943 31.700 0.082 0.000 0.875 75 Y N 2.380 122.799 120.300 0.198 0.000 2.349 75 Y HA 0.400 4.950 4.550 0.000 0.000 0.324 75 Y C -1.243 174.788 175.900 0.218 0.000 1.005 75 Y CA -1.051 57.188 58.100 0.232 0.000 1.240 75 Y CB 0.949 39.630 38.460 0.367 0.000 1.117 75 Y HN 0.004 nan 8.280 nan 0.000 0.463 76 V N 7.612 127.424 119.914 -0.169 0.000 2.368 76 V HA 0.174 4.294 4.120 0.000 0.000 0.266 76 V C 0.009 175.773 176.094 -0.550 0.000 1.045 76 V CA -0.760 61.396 62.300 -0.239 0.000 0.899 76 V CB 0.417 32.190 31.823 -0.084 0.000 1.006 76 V HN 0.592 nan 8.190 nan 0.000 0.470 77 L N 8.665 129.551 121.223 -0.562 0.000 2.559 77 L HA 0.079 4.419 4.340 0.000 0.000 0.282 77 L C -1.157 175.595 176.870 -0.196 0.000 1.232 77 L CA -0.438 54.120 54.840 -0.470 0.000 0.885 77 L CB -0.056 41.949 42.059 -0.090 0.000 1.131 77 L HN 0.414 nan 8.230 nan 0.000 0.498 78 P HA -0.141 nan 4.420 nan 0.000 0.220 78 P C 1.450 178.760 177.300 0.016 0.000 1.148 78 P CA 1.325 64.425 63.100 -0.000 0.000 0.803 78 P CB 0.165 31.902 31.700 0.062 0.000 0.782 79 S N -1.557 114.171 115.700 0.048 0.000 2.402 79 S HA -0.096 4.374 4.470 0.000 0.000 0.229 79 S C 1.956 176.559 174.600 0.005 0.000 1.021 79 S CA 1.069 59.304 58.200 0.059 0.000 0.974 79 S CB -1.634 61.653 63.200 0.145 0.000 0.800 79 S HN -0.043 nan 8.310 nan 0.000 0.484 80 V N 2.390 122.292 119.914 -0.020 0.000 2.307 80 V HA -0.109 4.011 4.120 0.000 0.000 0.245 80 V C 3.035 179.101 176.094 -0.047 0.000 1.045 80 V CA 1.655 63.922 62.300 -0.056 0.000 1.024 80 V CB -0.689 31.093 31.823 -0.069 0.000 0.651 80 V HN 0.398 nan 8.190 nan 0.000 0.449 81 R N 0.620 121.098 120.500 -0.038 0.000 2.083 81 R HA -0.173 4.168 4.340 0.000 0.000 0.237 81 R C 2.258 178.547 176.300 -0.018 0.000 1.137 81 R CA 1.585 57.670 56.100 -0.025 0.000 0.951 81 R CB -0.735 29.555 30.300 -0.016 0.000 0.851 81 R HN 0.523 nan 8.270 nan 0.000 0.434 82 K N 0.224 120.618 120.400 -0.009 0.000 2.063 82 K HA -0.101 4.219 4.320 0.000 0.000 0.208 82 K C 2.155 178.745 176.600 -0.016 0.000 1.048 82 K CA 1.621 57.905 56.287 -0.005 0.000 0.928 82 K CB -0.214 32.291 32.500 0.008 0.000 0.713 82 K HN 0.173 nan 8.250 nan 0.000 0.442 83 A N 1.584 124.387 122.820 -0.029 0.000 1.898 83 A HA -0.201 4.119 4.320 0.000 0.000 0.216 83 A C 1.955 179.511 177.584 -0.046 0.000 1.181 83 A CA 1.418 53.428 52.037 -0.045 0.000 0.620 83 A CB -0.364 18.593 19.000 -0.072 0.000 0.819 83 A HN 0.273 nan 8.150 nan 0.000 0.442 84 E N -0.283 119.889 120.200 -0.046 0.000 2.058 84 E HA -0.179 4.171 4.350 0.000 0.000 0.194 84 E C 2.366 178.947 176.600 -0.031 0.000 0.997 84 E CA 1.032 57.407 56.400 -0.042 0.000 0.801 84 E CB -0.305 29.372 29.700 -0.039 0.000 0.746 84 E HN 0.610 nan 8.360 nan 0.000 0.450 85 A N 1.332 124.138 122.820 -0.023 0.000 1.908 85 A HA -0.295 4.025 4.320 0.000 0.000 0.218 85 A C 2.121 179.695 177.584 -0.017 0.000 1.181 85 A CA 1.920 53.947 52.037 -0.017 0.000 0.627 85 A CB -0.594 18.400 19.000 -0.010 0.000 0.818 85 A HN 0.278 nan 8.150 nan 0.000 0.445 86 Q N -0.524 119.265 119.800 -0.019 0.000 2.083 86 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 86 Q C 1.951 177.938 176.000 -0.022 0.000 0.969 86 Q CA 1.480 57.272 55.803 -0.018 0.000 0.838 86 Q CB -0.260 28.467 28.738 -0.017 0.000 0.900 86 Q HN 0.659 nan 8.270 nan 0.000 0.436 87 I N 1.161 121.713 120.570 -0.030 0.000 2.151 87 I HA -0.328 3.842 4.170 0.000 0.000 0.243 87 I C 2.498 178.598 176.117 -0.028 0.000 1.080 87 I CA 1.318 62.599 61.300 -0.033 0.000 1.339 87 I CB -0.439 37.535 38.000 -0.044 0.000 1.039 87 I HN 0.321 nan 8.210 nan 0.000 0.409 88 A N 0.565 123.370 122.820 -0.026 0.000 1.883 88 A HA -0.202 4.118 4.320 0.000 0.000 0.217 88 A C 2.495 180.069 177.584 -0.018 0.000 1.186 88 A CA 1.877 53.901 52.037 -0.022 0.000 0.624 88 A CB -1.037 17.951 19.000 -0.020 0.000 0.822 88 A HN 0.446 nan 8.150 nan 0.000 0.444 89 A N -0.631 122.179 122.820 -0.016 0.000 2.131 89 A HA -0.151 4.169 4.320 0.000 0.000 0.220 89 A C 1.918 179.494 177.584 -0.014 0.000 1.158 89 A CA 1.770 53.799 52.037 -0.013 0.000 0.665 89 A CB -0.385 18.609 19.000 -0.011 0.000 0.795 89 A HN 0.591 nan 8.150 nan 0.000 0.460 90 K N -0.958 119.432 120.400 -0.016 0.000 2.367 90 K HA 0.070 4.390 4.320 0.000 0.000 0.194 90 K C 0.242 176.832 176.600 -0.017 0.000 1.027 90 K CA 0.054 56.331 56.287 -0.016 0.000 1.075 90 K CB 0.121 32.611 32.500 -0.018 0.000 0.845 90 K HN 0.465 nan 8.250 nan 0.000 0.529 91 N N 1.880 120.569 118.700 -0.018 0.000 2.705 91 N HA -0.183 4.558 4.740 0.000 0.000 0.255 91 N C -0.879 174.618 175.510 -0.021 0.000 1.008 91 N CA 0.390 53.429 53.050 -0.018 0.000 0.742 91 N CB -0.951 37.526 38.487 -0.016 0.000 0.906 91 N HN 0.181 nan 8.380 nan 0.000 0.541 92 L N 0.529 121.738 121.223 -0.024 0.000 2.456 92 L HA 0.242 4.582 4.340 0.000 0.000 0.257 92 L C 1.205 178.058 176.870 -0.029 0.000 1.162 92 L CA -0.794 54.031 54.840 -0.025 0.000 0.808 92 L CB 0.408 42.450 42.059 -0.027 0.000 1.136 92 L HN 0.281 nan 8.230 nan 0.000 0.466 93 D N 0.054 120.437 120.400 -0.030 0.000 2.393 93 D HA 0.089 4.729 4.640 0.000 0.000 0.246 93 D C -0.294 175.979 176.300 -0.044 0.000 1.275 93 D CA -0.261 53.717 54.000 -0.038 0.000 0.979 93 D CB 0.607 41.384 40.800 -0.038 0.000 1.101 93 D HN 0.355 nan 8.370 nan 0.000 0.505 94 K N -0.545 119.820 120.400 -0.059 0.000 2.646 94 K HA 0.131 4.451 4.320 0.000 0.000 0.206 94 K C -0.345 176.198 176.600 -0.096 0.000 1.069 94 K CA -0.516 55.730 56.287 -0.067 0.000 1.067 94 K CB 0.570 33.028 32.500 -0.069 0.000 0.807 94 K HN 0.366 nan 8.250 nan 0.000 0.482 95 E N 0.504 120.653 120.200 -0.086 0.000 2.409 95 E HA 0.015 4.365 4.350 0.000 0.000 0.257 95 E C -0.076 176.496 176.600 -0.047 0.000 1.150 95 E CA 0.079 56.409 56.400 -0.117 0.000 0.942 95 E CB 0.282 29.945 29.700 -0.061 0.000 0.979 95 E HN 0.011 nan 8.360 nan 0.000 0.447 96 Y N 0.487 120.787 120.300 -0.000 0.000 2.717 96 Y HA -0.055 4.495 4.550 0.001 0.000 0.330 96 Y C 1.030 176.934 175.900 0.006 0.000 1.217 96 Y CA 0.280 58.383 58.100 0.005 0.000 1.506 96 Y CB -0.173 38.293 38.460 0.009 0.000 1.268 96 Y HN 0.225 nan 8.280 nan 0.000 0.561 97 L N 6.034 127.369 121.223 0.187 0.000 2.464 97 L HA 0.220 4.560 4.340 0.000 0.000 0.264 97 L C -1.772 175.152 176.870 0.090 0.000 1.199 97 L CA -1.911 52.993 54.840 0.107 0.000 0.818 97 L CB 0.131 42.237 42.059 0.078 0.000 1.102 97 L HN 0.462 nan 8.230 nan 0.000 0.473 98 P HA 0.035 nan 4.420 nan 0.000 0.270 98 P C 0.881 178.197 177.300 0.028 0.000 1.227 98 P CA -0.066 63.055 63.100 0.035 0.000 0.788 98 P CB 0.533 32.252 31.700 0.032 0.000 0.926 99 I N 0.460 121.027 120.570 -0.005 0.000 2.185 99 I HA -0.246 3.924 4.170 0.000 0.000 0.246 99 I C 2.171 178.305 176.117 0.029 0.000 1.088 99 I CA 2.204 63.491 61.300 -0.023 0.000 1.347 99 I CB -0.909 37.058 38.000 -0.055 0.000 1.041 99 I HN 0.513 nan 8.210 nan 0.000 0.415 100 G N -0.116 108.710 108.800 0.044 0.000 2.920 100 G HA2 0.388 4.348 3.960 0.000 0.000 0.208 100 G HA3 0.388 4.348 3.960 0.000 0.000 0.208 100 G C 0.832 175.800 174.900 0.113 0.000 1.159 100 G CA 0.455 45.602 45.100 0.079 0.000 0.784 100 G HN 0.679 nan 8.290 nan 0.000 0.535 101 G N -0.484 108.378 108.800 0.103 0.000 2.632 101 G HA2 -0.073 3.887 3.960 0.000 0.000 0.224 101 G HA3 -0.073 3.887 3.960 0.000 0.000 0.224 101 G C -0.388 174.574 174.900 0.104 0.000 1.341 101 G CA -0.332 44.834 45.100 0.109 0.000 0.880 101 G HN 0.796 nan 8.290 nan 0.000 0.566 102 L N 1.628 122.920 121.223 0.115 0.000 2.456 102 L HA 0.580 4.920 4.340 0.000 0.000 0.277 102 L C 2.139 179.098 176.870 0.147 0.000 1.124 102 L CA 1.491 56.399 54.840 0.113 0.000 0.880 102 L CB 0.339 42.454 42.059 0.094 0.000 1.192 102 L HN 1.656 nan 8.230 nan 0.000 0.463 103 A N 4.301 127.173 122.820 0.086 0.000 1.903 103 A HA -0.254 4.066 4.320 0.000 0.000 0.219 103 A C 1.881 179.499 177.584 0.058 0.000 1.191 103 A CA 2.145 54.219 52.037 0.062 0.000 0.638 103 A CB -0.598 18.422 19.000 0.034 0.000 0.823 103 A HN 0.905 nan 8.150 nan 0.000 0.451 104 E N -1.850 118.386 120.200 0.060 0.000 2.216 104 E HA -0.076 4.274 4.350 0.000 0.000 0.192 104 E C 1.759 178.375 176.600 0.026 0.000 0.988 104 E CA 0.937 57.357 56.400 0.034 0.000 0.834 104 E CB -0.457 29.258 29.700 0.024 0.000 0.772 104 E HN 0.635 nan 8.360 nan 0.000 0.479 105 F N 1.813 121.728 119.950 -0.058 0.000 2.146 105 F HA -0.104 4.423 4.527 0.001 0.000 0.298 105 F C 1.921 177.686 175.800 -0.058 0.000 1.096 105 F CA 0.968 58.908 58.000 -0.099 0.000 1.275 105 F CB -0.417 38.504 39.000 -0.132 0.000 1.008 105 F HN 0.063 nan 8.300 nan 0.000 0.480 106 C N 1.026 120.217 119.300 -0.182 0.000 2.413 106 C HA -0.183 4.278 4.460 0.000 0.000 0.276 106 C C 2.762 177.653 174.990 -0.165 0.000 1.236 106 C CA 1.603 60.499 59.018 -0.203 0.000 1.735 106 C CB -1.217 26.541 27.740 0.031 0.000 2.031 106 C HN 0.572 nan 8.230 nan 0.000 0.474 107 K N 1.165 121.525 120.400 -0.067 0.000 2.002 107 K HA -0.130 4.190 4.320 0.000 0.000 0.209 107 K C 2.102 178.631 176.600 -0.119 0.000 1.048 107 K CA 1.778 58.059 56.287 -0.011 0.000 0.930 107 K CB -0.389 32.124 32.500 0.020 0.000 0.714 107 K HN 0.376 nan 8.250 nan 0.000 0.438 108 A N 0.065 122.784 122.820 -0.169 0.000 1.972 108 A HA -0.149 4.172 4.320 0.000 0.000 0.219 108 A C 2.163 179.616 177.584 -0.217 0.000 1.169 108 A CA 2.046 53.982 52.037 -0.167 0.000 0.635 108 A CB -0.793 18.120 19.000 -0.146 0.000 0.810 108 A HN 0.445 nan 8.150 nan 0.000 0.446 109 S N -0.461 115.009 115.700 -0.382 0.000 2.368 109 S HA 0.014 4.485 4.470 0.000 0.000 0.224 109 S C 2.153 176.627 174.600 -0.211 0.000 1.029 109 S CA 1.415 59.426 58.200 -0.315 0.000 0.988 109 S CB -0.406 62.409 63.200 -0.641 0.000 0.838 109 S HN 0.781 nan 8.310 nan 0.000 0.462 110 A N 1.086 123.750 122.820 -0.260 0.000 1.930 110 A HA -0.035 4.286 4.320 0.000 0.000 0.217 110 A C 1.945 179.329 177.584 -0.333 0.000 1.175 110 A CA 1.471 53.294 52.037 -0.356 0.000 0.627 110 A CB -0.595 18.058 19.000 -0.578 0.000 0.815 110 A HN 0.707 nan 8.150 nan 0.000 0.443 111 E N -0.660 119.394 120.200 -0.243 0.000 2.106 111 E HA -0.155 4.195 4.350 0.000 0.000 0.192 111 E C 1.907 178.436 176.600 -0.118 0.000 0.984 111 E CA 1.052 57.347 56.400 -0.174 0.000 0.806 111 E CB -0.243 29.390 29.700 -0.111 0.000 0.750 111 E HN 0.512 nan 8.360 nan 0.000 0.458 112 L N 1.123 122.297 121.223 -0.082 0.000 2.017 112 L HA -0.122 4.219 4.340 0.000 0.000 0.208 112 L C 2.231 179.064 176.870 -0.063 0.000 1.073 112 L CA 2.049 56.882 54.840 -0.011 0.000 0.745 112 L CB -0.560 41.544 42.059 0.075 0.000 0.894 112 L HN 0.032 nan 8.230 nan 0.000 0.432 113 A N -0.806 121.939 122.820 -0.125 0.000 1.898 113 A HA -0.071 4.250 4.320 0.000 0.000 0.216 113 A C 2.126 179.589 177.584 -0.201 0.000 1.181 113 A CA 1.874 53.808 52.037 -0.172 0.000 0.620 113 A CB -0.668 18.205 19.000 -0.212 0.000 0.819 113 A HN 0.495 nan 8.150 nan 0.000 0.442 114 L N -1.433 119.657 121.223 -0.221 0.000 2.554 114 L HA 0.332 4.672 4.340 0.000 0.000 0.225 114 L C 1.036 177.803 176.870 -0.172 0.000 1.104 114 L CA 0.300 55.002 54.840 -0.231 0.000 0.866 114 L CB -0.547 41.336 42.059 -0.292 0.000 1.047 114 L HN 0.565 nan 8.230 nan 0.000 0.468 115 G N 1.798 110.518 108.800 -0.133 0.000 3.019 115 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 115 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 115 G C 0.612 175.457 174.900 -0.093 0.000 1.056 115 G CA 0.055 45.101 45.100 -0.090 0.000 0.774 115 G HN 0.534 nan 8.290 nan 0.000 0.583 116 E N 0.646 120.808 120.200 -0.064 0.000 2.209 116 E HA -0.162 4.188 4.350 0.000 0.000 0.196 116 E C 1.016 177.583 176.600 -0.055 0.000 0.993 116 E CA 1.285 57.651 56.400 -0.058 0.000 0.819 116 E CB 0.002 29.682 29.700 -0.032 0.000 0.745 116 E HN 0.368 nan 8.360 nan 0.000 0.477 117 N N 1.431 120.101 118.700 -0.050 0.000 2.458 117 N HA 0.069 4.809 4.740 0.000 0.000 0.274 117 N C -0.754 174.724 175.510 -0.054 0.000 1.242 117 N CA -0.155 52.870 53.050 -0.042 0.000 0.904 117 N CB 0.197 38.668 38.487 -0.027 0.000 1.206 117 N HN 0.162 nan 8.380 nan 0.000 0.510 118 N N 1.548 120.200 118.700 -0.080 0.000 2.518 118 N HA -0.048 4.692 4.740 0.000 0.000 0.266 118 N C 1.166 176.634 175.510 -0.071 0.000 1.196 118 N CA 0.143 53.137 53.050 -0.093 0.000 0.947 118 N CB 1.318 39.719 38.487 -0.143 0.000 1.098 118 N HN 0.223 nan 8.380 nan 0.000 0.450 119 E N 2.569 122.733 120.200 -0.060 0.000 2.204 119 E HA -0.122 4.228 4.350 0.000 0.000 0.195 119 E C 1.566 178.155 176.600 -0.018 0.000 0.990 119 E CA 1.000 57.380 56.400 -0.034 0.000 0.821 119 E CB -0.400 29.281 29.700 -0.033 0.000 0.750 119 E HN 0.361 nan 8.360 nan 0.000 0.477 120 V N 1.133 121.023 119.914 -0.041 0.000 2.332 120 V HA -0.280 3.840 4.120 0.000 0.000 0.248 120 V C 2.390 178.529 176.094 0.075 0.000 1.055 120 V CA 1.990 64.287 62.300 -0.005 0.000 1.038 120 V CB -0.548 31.224 31.823 -0.086 0.000 0.651 120 V HN 0.310 nan 8.190 nan 0.000 0.450 121 L N -0.749 120.457 121.223 -0.029 0.000 2.072 121 L HA -0.138 4.203 4.340 0.000 0.000 0.205 121 L C 2.593 179.540 176.870 0.129 0.000 1.079 121 L CA 1.562 56.435 54.840 0.055 0.000 0.752 121 L CB -0.643 41.364 42.059 -0.087 0.000 0.906 121 L HN 0.251 nan 8.230 nan 0.000 0.436 122 K N 0.139 120.569 120.400 0.050 0.000 2.057 122 K HA -0.112 4.209 4.320 0.000 0.000 0.206 122 K C 2.218 178.844 176.600 0.043 0.000 1.050 122 K CA 1.744 58.054 56.287 0.037 0.000 0.935 122 K CB -0.222 32.285 32.500 0.010 0.000 0.715 122 K HN 0.376 nan 8.250 nan 0.000 0.439 123 S N -0.165 115.563 115.700 0.047 0.000 2.522 123 S HA 0.057 4.528 4.470 0.000 0.000 0.227 123 S C 1.437 176.061 174.600 0.040 0.000 0.986 123 S CA 0.421 58.642 58.200 0.035 0.000 0.929 123 S CB -0.029 63.186 63.200 0.026 0.000 0.769 123 S HN 0.433 nan 8.310 nan 0.000 0.529 124 G N 3.158 112.017 108.800 0.097 0.000 2.258 124 G HA2 -0.371 3.589 3.960 0.000 0.000 0.274 124 G HA3 -0.371 3.589 3.960 0.000 0.000 0.274 124 G C 0.487 175.358 174.900 -0.048 0.000 1.021 124 G CA 0.367 45.486 45.100 0.033 0.000 0.798 124 G HN 0.861 nan 8.290 nan 0.000 0.507 125 R N -0.592 119.963 120.500 0.091 0.000 2.849 125 R HA 0.451 4.791 4.340 0.000 0.000 0.238 125 R C 0.423 176.789 176.300 0.110 0.000 1.403 125 R CA 0.290 56.422 56.100 0.054 0.000 1.303 125 R CB -0.570 29.760 30.300 0.050 0.000 1.191 125 R HN 0.800 nan 8.270 nan 0.000 0.533 126 F N -2.425 117.487 119.950 -0.064 0.000 2.629 126 F HA 0.680 5.207 4.527 -0.000 0.000 0.316 126 F C -1.351 174.395 175.800 -0.091 0.000 1.081 126 F CA -1.775 56.171 58.000 -0.090 0.000 0.954 126 F CB 1.454 40.388 39.000 -0.111 0.000 1.337 126 F HN -0.223 nan 8.300 nan 0.000 0.474 127 V N 1.165 121.044 119.914 -0.058 0.000 2.656 127 V HA 0.772 4.892 4.120 0.000 0.000 0.307 127 V C -1.205 174.924 176.094 0.057 0.000 1.051 127 V CA -0.046 62.174 62.300 -0.134 0.000 0.893 127 V CB 1.967 33.707 31.823 -0.138 0.000 0.999 127 V HN 1.043 nan 8.190 nan 0.000 0.426 128 T N 6.390 121.010 114.554 0.110 0.000 2.812 128 T HA 0.627 4.977 4.350 0.000 0.000 0.282 128 T C -0.541 174.210 174.700 0.085 0.000 0.990 128 T CA -0.336 61.822 62.100 0.097 0.000 0.960 128 T CB 1.364 70.312 68.868 0.133 0.000 0.948 128 T HN 1.129 nan 8.240 nan 0.000 0.438 129 V N 1.717 121.706 119.914 0.126 0.000 2.628 129 V HA 0.622 4.742 4.120 0.000 0.000 0.306 129 V C -0.059 176.181 176.094 0.243 0.000 1.045 129 V CA -1.208 61.195 62.300 0.171 0.000 0.905 129 V CB 1.721 33.646 31.823 0.170 0.000 0.997 129 V HN 0.903 nan 8.190 nan 0.000 0.436 130 Q N 2.333 122.299 119.800 0.276 0.000 2.364 130 Q HA 0.518 4.858 4.340 0.000 0.000 0.267 130 Q C 0.045 176.197 176.000 0.254 0.000 0.999 130 Q CA 0.371 56.377 55.803 0.339 0.000 0.886 130 Q CB 0.987 29.888 28.738 0.272 0.000 1.243 130 Q HN 1.144 nan 8.270 nan 0.000 0.415 131 T N -0.045 114.637 114.554 0.214 0.000 2.838 131 T HA 0.442 4.792 4.350 0.000 0.000 0.292 131 T C 0.029 174.729 174.700 -0.000 0.000 1.113 131 T CA -0.966 61.224 62.100 0.151 0.000 1.008 131 T CB 0.653 69.632 68.868 0.185 0.000 1.259 131 T HN 0.471 nan 8.240 nan 0.000 0.520 132 I N 2.210 122.706 120.570 -0.123 0.000 2.366 132 I HA 0.296 4.466 4.170 0.000 0.000 0.302 132 I C 1.225 177.307 176.117 -0.059 0.000 1.194 132 I CA 0.646 61.839 61.300 -0.179 0.000 1.667 132 I CB -1.905 35.911 38.000 -0.306 0.000 1.501 132 I HN 0.995 nan 8.210 nan 0.000 0.776 133 S N 3.377 119.066 115.700 -0.018 0.000 3.513 133 S HA -0.184 4.286 4.470 0.000 0.000 0.636 133 S C 1.616 176.246 174.600 0.049 0.000 2.452 133 S CA 0.800 59.012 58.200 0.021 0.000 2.644 133 S CB -1.012 62.185 63.200 -0.004 0.000 0.331 133 S HN 0.775 nan 8.310 nan 0.000 1.787 134 G N -0.110 108.697 108.800 0.012 0.000 2.418 134 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 134 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 134 G C 1.394 176.342 174.900 0.081 0.000 1.158 134 G CA 1.805 46.909 45.100 0.007 0.000 0.771 134 G HN 0.857 nan 8.290 nan 0.000 0.545 135 T N 0.962 115.580 114.554 0.106 0.000 2.746 135 T HA -0.040 4.310 4.350 0.000 0.000 0.267 135 T C 2.498 177.262 174.700 0.108 0.000 1.039 135 T CA 1.433 63.648 62.100 0.192 0.000 1.142 135 T CB -0.558 68.439 68.868 0.215 0.000 0.866 135 T HN 0.356 nan 8.240 nan 0.000 0.444 136 G N 1.017 109.854 108.800 0.061 0.000 2.422 136 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 136 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 136 G C 1.801 176.742 174.900 0.068 0.000 1.146 136 G CA 0.854 45.977 45.100 0.038 0.000 0.769 136 G HN 0.582 nan 8.290 nan 0.000 0.547 137 A N 0.400 123.285 122.820 0.109 0.000 1.930 137 A HA 0.162 4.482 4.320 0.000 0.000 0.217 137 A C 2.402 180.045 177.584 0.098 0.000 1.175 137 A CA 1.106 53.233 52.037 0.150 0.000 0.627 137 A CB -0.317 18.840 19.000 0.262 0.000 0.815 137 A HN 0.347 nan 8.150 nan 0.000 0.443 138 L N -1.150 120.165 121.223 0.154 0.000 2.056 138 L HA -0.139 4.201 4.340 0.000 0.000 0.207 138 L C 2.709 179.523 176.870 -0.092 0.000 1.078 138 L CA 1.607 56.544 54.840 0.161 0.000 0.749 138 L CB -0.346 41.846 42.059 0.222 0.000 0.901 138 L HN 0.355 nan 8.230 nan 0.000 0.433 139 R N 0.047 120.494 120.500 -0.088 0.000 2.066 139 R HA -0.104 4.236 4.340 0.000 0.000 0.232 139 R C 2.062 178.289 176.300 -0.122 0.000 1.131 139 R CA 1.641 57.662 56.100 -0.132 0.000 0.955 139 R CB -0.864 29.404 30.300 -0.053 0.000 0.851 139 R HN 0.095 nan 8.270 nan 0.000 0.432 140 V N 0.314 120.154 119.914 -0.122 0.000 2.332 140 V HA -0.163 3.958 4.120 0.000 0.000 0.248 140 V C 2.286 178.165 176.094 -0.358 0.000 1.055 140 V CA 2.144 64.334 62.300 -0.184 0.000 1.038 140 V CB -1.204 30.516 31.823 -0.171 0.000 0.651 140 V HN 0.648 nan 8.190 nan 0.000 0.450 141 G N -0.484 107.913 108.800 -0.670 0.000 2.418 141 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 141 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 141 G C 1.777 176.805 174.900 0.214 0.000 1.158 141 G CA 1.107 45.906 45.100 -0.502 0.000 0.771 141 G HN 0.618 nan 8.290 nan 0.000 0.545 142 A N 1.339 124.197 122.820 0.063 0.000 1.877 142 A HA -0.052 4.268 4.320 0.000 0.000 0.216 142 A C 2.776 180.424 177.584 0.106 0.000 1.186 142 A CA 2.730 54.787 52.037 0.033 0.000 0.620 142 A CB -0.873 17.835 19.000 -0.487 0.000 0.822 142 A HN 0.795 nan 8.150 nan 0.000 0.443 143 S N -1.209 114.523 115.700 0.052 0.000 2.382 143 S HA -0.192 4.278 4.470 0.000 0.000 0.228 143 S C 1.843 176.539 174.600 0.160 0.000 1.027 143 S CA 1.497 59.742 58.200 0.075 0.000 0.991 143 S CB -0.758 62.471 63.200 0.049 0.000 0.823 143 S HN 0.500 nan 8.310 nan 0.000 0.469 144 F N 2.389 122.408 119.950 0.115 0.000 2.146 144 F HA 0.112 4.639 4.527 0.000 0.000 0.298 144 F C 2.032 178.022 175.800 0.318 0.000 1.096 144 F CA 1.099 59.264 58.000 0.275 0.000 1.275 144 F CB -0.335 38.828 39.000 0.271 0.000 1.008 144 F HN 0.137 nan 8.300 nan 0.000 0.480 145 L N -0.110 121.336 121.223 0.372 0.000 2.012 145 L HA -0.261 4.080 4.340 0.000 0.000 0.210 145 L C 2.668 179.623 176.870 0.142 0.000 1.073 145 L CA 1.694 56.697 54.840 0.272 0.000 0.748 145 L CB -0.983 41.252 42.059 0.292 0.000 0.891 145 L HN 0.242 nan 8.230 nan 0.000 0.431 146 Q N 0.767 120.622 119.800 0.092 0.000 2.084 146 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 146 Q C 2.270 178.201 176.000 -0.115 0.000 0.978 146 Q CA 1.856 57.668 55.803 0.016 0.000 0.844 146 Q CB -0.061 28.683 28.738 0.010 0.000 0.898 146 Q HN 0.427 nan 8.270 nan 0.000 0.426 147 R N -1.594 118.760 120.500 -0.243 0.000 2.100 147 R HA -0.021 4.319 4.340 0.000 0.000 0.220 147 R C 1.438 177.207 176.300 -0.886 0.000 1.091 147 R CA 1.022 56.766 56.100 -0.593 0.000 0.986 147 R CB 0.099 29.927 30.300 -0.787 0.000 0.888 147 R HN 0.188 nan 8.270 nan 0.000 0.444 148 F N -1.621 118.148 119.950 -0.301 0.000 2.712 148 F HA 0.226 4.753 4.527 -0.000 0.000 0.297 148 F C 0.230 175.909 175.800 -0.202 0.000 1.114 148 F CA -0.586 57.203 58.000 -0.351 0.000 1.305 148 F CB 0.263 38.843 39.000 -0.700 0.000 1.086 148 F HN -0.150 nan 8.300 nan 0.000 0.599 149 F N 3.745 123.642 119.950 -0.089 0.000 2.515 149 F HA 0.188 4.715 4.527 -0.000 0.000 0.353 149 F C 1.598 177.333 175.800 -0.109 0.000 1.213 149 F CA -0.886 57.110 58.000 -0.006 0.000 1.194 149 F CB -0.077 38.949 39.000 0.042 0.000 1.488 149 F HN -0.009 nan 8.300 nan 0.000 0.619 150 K N 1.687 121.707 120.400 -0.633 0.000 2.439 150 K HA -0.111 4.209 4.320 0.000 0.000 0.197 150 K C 0.913 177.136 176.600 -0.628 0.000 1.041 150 K CA 1.282 57.204 56.287 -0.609 0.000 0.970 150 K CB -0.396 31.701 32.500 -0.671 0.000 0.773 150 K HN 0.445 nan 8.250 nan 0.000 0.479 151 F N 0.987 120.640 119.950 -0.496 0.000 2.558 151 F HA 0.142 4.670 4.527 0.001 0.000 0.298 151 F C 0.982 176.764 175.800 -0.031 0.000 1.119 151 F CA -0.158 57.641 58.000 -0.335 0.000 1.451 151 F CB 0.259 38.932 39.000 -0.546 0.000 1.091 151 F HN 0.016 nan 8.300 nan 0.000 0.563 152 S N -0.921 114.950 115.700 0.285 0.000 2.567 152 S HA 0.448 4.918 4.470 0.000 0.000 0.270 152 S C 0.112 174.883 174.600 0.285 0.000 1.152 152 S CA -0.827 57.584 58.200 0.352 0.000 0.835 152 S CB 1.190 64.707 63.200 0.528 0.000 1.115 152 S HN -0.022 nan 8.310 nan 0.000 0.459 153 R N 1.286 121.891 120.500 0.175 0.000 2.397 153 R HA 0.316 4.656 4.340 0.000 0.000 0.241 153 R C -0.837 175.506 176.300 0.071 0.000 0.914 153 R CA -0.020 56.148 56.100 0.112 0.000 1.071 153 R CB -0.092 30.244 30.300 0.060 0.000 1.116 153 R HN 0.558 nan 8.270 nan 0.000 0.524 154 D N 0.950 121.409 120.400 0.099 0.000 2.193 154 D HA 0.255 4.895 4.640 0.000 0.000 0.244 154 D C -0.537 175.751 176.300 -0.020 0.000 1.064 154 D CA -0.321 53.680 54.000 0.001 0.000 0.845 154 D CB 2.995 43.830 40.800 0.057 0.000 1.148 154 D HN -0.291 nan 8.370 nan 0.000 0.464 155 V N 3.354 123.137 119.914 -0.218 0.000 2.444 155 V HA 0.320 4.440 4.120 0.000 0.000 0.294 155 V C -0.502 175.414 176.094 -0.297 0.000 1.022 155 V CA -0.768 61.353 62.300 -0.298 0.000 0.850 155 V CB 1.112 32.485 31.823 -0.751 0.000 0.992 155 V HN 0.339 nan 8.190 nan 0.000 0.426 156 F N 5.351 125.243 119.950 -0.097 0.000 2.405 156 F HA 0.584 5.113 4.527 0.002 0.000 0.355 156 F C 0.187 176.094 175.800 0.178 0.000 1.121 156 F CA -0.323 57.728 58.000 0.085 0.000 1.112 156 F CB 1.096 40.191 39.000 0.159 0.000 1.126 156 F HN 0.203 nan 8.300 nan 0.000 0.481 157 L N 5.939 127.298 121.223 0.226 0.000 2.331 157 L HA 0.539 4.880 4.340 0.000 0.000 0.275 157 L C -2.193 174.545 176.870 -0.219 0.000 1.022 157 L CA -2.290 52.604 54.840 0.090 0.000 0.812 157 L CB 1.749 43.813 42.059 0.009 0.000 1.257 157 L HN 0.330 nan 8.230 nan 0.000 0.435 158 P HA 0.080 nan 4.420 nan 0.000 0.272 158 P C -1.359 175.731 177.300 -0.350 0.000 1.230 158 P CA -0.338 62.217 63.100 -0.908 0.000 0.788 158 P CB 0.589 31.831 31.700 -0.764 0.000 0.949 159 K N 2.893 123.157 120.400 -0.227 0.000 2.334 159 K HA 0.396 4.716 4.320 0.000 0.000 0.265 159 K C -2.004 174.639 176.600 0.072 0.000 1.039 159 K CA -1.622 54.649 56.287 -0.026 0.000 0.920 159 K CB 1.159 33.673 32.500 0.023 0.000 1.160 159 K HN 0.424 nan 8.250 nan 0.000 0.451 160 P HA 0.306 nan 4.420 nan 0.000 0.304 160 P C -0.702 176.630 177.300 0.054 0.000 1.310 160 P CA -0.673 62.444 63.100 0.029 0.000 0.796 160 P CB 1.699 33.407 31.700 0.014 0.000 1.297 161 S N -2.003 113.742 115.700 0.076 0.000 2.697 161 S HA 0.453 4.923 4.470 0.000 0.000 0.289 161 S C -1.614 173.098 174.600 0.187 0.000 1.149 161 S CA -0.621 57.687 58.200 0.179 0.000 0.850 161 S CB 0.184 63.606 63.200 0.371 0.000 1.151 161 S HN 0.419 nan 8.310 nan 0.000 0.491 162 W N 2.634 123.940 121.300 0.010 0.000 2.385 162 W HA 0.273 4.933 4.660 -0.000 0.000 0.336 162 W C 1.384 177.802 176.519 -0.168 0.000 1.351 162 W CA 0.391 57.603 57.345 -0.221 0.000 1.295 162 W CB -0.226 28.900 29.460 -0.558 0.000 1.239 162 W HN 0.828 nan 8.180 nan 0.000 0.565 163 G N 3.905 112.493 108.800 -0.353 0.000 2.469 163 G HA2 -0.409 3.551 3.960 0.000 0.000 0.220 163 G HA3 -0.409 3.551 3.960 0.000 0.000 0.220 163 G C 1.422 176.010 174.900 -0.520 0.000 1.136 163 G CA 1.211 46.099 45.100 -0.354 0.000 0.759 163 G HN 0.566 nan 8.290 nan 0.000 0.562 164 N N 0.111 118.146 118.700 -1.108 0.000 2.459 164 N HA -0.023 4.717 4.740 0.000 0.000 0.181 164 N C 1.757 176.987 175.510 -0.465 0.000 1.046 164 N CA 0.614 53.083 53.050 -0.969 0.000 0.904 164 N CB -0.405 37.090 38.487 -1.652 0.000 0.964 164 N HN 0.627 nan 8.380 nan 0.000 0.444 165 H N -1.325 117.616 119.070 -0.214 0.000 2.353 165 H HA -0.097 4.460 4.556 0.001 0.000 0.298 165 H C 1.582 176.997 175.328 0.146 0.000 1.103 165 H CA 1.857 57.979 56.048 0.124 0.000 1.293 165 H CB 0.080 29.995 29.762 0.255 0.000 1.372 165 H HN 0.191 nan 8.280 nan 0.000 0.501 166 T N 1.291 115.933 114.554 0.148 0.000 2.614 166 T HA -0.109 4.241 4.350 0.000 0.000 0.263 166 T C -0.647 174.086 174.700 0.055 0.000 1.055 166 T CA 1.683 63.839 62.100 0.094 0.000 1.162 166 T CB -0.979 67.901 68.868 0.020 0.000 0.863 166 T HN 0.414 nan 8.240 nan 0.000 0.414 167 P HA 0.001 nan 4.420 nan 0.000 0.218 167 P C 1.512 178.785 177.300 -0.044 0.000 1.148 167 P CA 1.006 64.080 63.100 -0.042 0.000 0.822 167 P CB -0.290 31.356 31.700 -0.090 0.000 0.784 168 I N -1.442 119.089 120.570 -0.065 0.000 2.127 168 I HA -0.256 3.914 4.170 0.000 0.000 0.241 168 I C 2.376 178.381 176.117 -0.187 0.000 1.075 168 I CA 1.701 62.911 61.300 -0.150 0.000 1.334 168 I CB -0.761 37.107 38.000 -0.221 0.000 1.040 168 I HN -0.183 nan 8.210 nan 0.000 0.405 169 F N 0.359 120.292 119.950 -0.029 0.000 2.367 169 F HA -0.081 4.447 4.527 0.001 0.000 0.298 169 F C 2.639 178.416 175.800 -0.039 0.000 1.094 169 F CA 1.009 58.981 58.000 -0.048 0.000 1.409 169 F CB -0.366 38.582 39.000 -0.087 0.000 1.064 169 F HN -0.096 nan 8.300 nan 0.000 0.528 170 R N 0.726 121.301 120.500 0.125 0.000 2.057 170 R HA -0.120 4.220 4.340 0.000 0.000 0.229 170 R C 1.733 178.047 176.300 0.023 0.000 1.136 170 R CA 1.954 58.089 56.100 0.060 0.000 0.952 170 R CB -0.455 29.864 30.300 0.033 0.000 0.848 170 R HN 0.026 nan 8.270 nan 0.000 0.430 171 D N 0.317 120.715 120.400 -0.003 0.000 2.178 171 D HA -0.095 4.545 4.640 0.000 0.000 0.201 171 D C 1.467 177.757 176.300 -0.016 0.000 0.980 171 D CA 1.446 55.437 54.000 -0.016 0.000 0.842 171 D CB -0.200 40.581 40.800 -0.032 0.000 0.948 171 D HN 0.432 nan 8.370 nan 0.000 0.472 172 A N -0.264 122.543 122.820 -0.021 0.000 2.209 172 A HA 0.321 4.642 4.320 0.000 0.000 0.212 172 A C 1.764 179.357 177.584 0.015 0.000 1.158 172 A CA 1.275 53.304 52.037 -0.013 0.000 0.742 172 A CB -0.298 18.676 19.000 -0.043 0.000 0.790 172 A HN 0.282 nan 8.150 nan 0.000 0.472 173 G N -2.419 106.397 108.800 0.026 0.000 2.134 173 G HA2 -0.166 3.794 3.960 0.000 0.000 0.209 173 G HA3 -0.166 3.794 3.960 0.000 0.000 0.209 173 G C -0.010 174.916 174.900 0.043 0.000 0.993 173 G CA 0.317 45.431 45.100 0.023 0.000 0.669 173 G HN 0.225 nan 8.290 nan 0.000 0.519 174 M N -0.147 119.501 119.600 0.080 0.000 2.573 174 M HA 0.572 5.052 4.480 0.000 0.000 0.309 174 M C 0.298 176.624 176.300 0.044 0.000 1.202 174 M CA -0.641 54.710 55.300 0.085 0.000 0.975 174 M CB 1.250 33.948 32.600 0.163 0.000 1.600 174 M HN 0.096 nan 8.290 nan 0.000 0.479 175 Q N 1.161 120.959 119.800 -0.002 0.000 2.257 175 Q HA 0.627 4.968 4.340 0.000 0.000 0.262 175 Q C -1.024 174.905 176.000 -0.119 0.000 0.997 175 Q CA -0.749 55.027 55.803 -0.045 0.000 0.873 175 Q CB 2.113 30.821 28.738 -0.049 0.000 1.312 175 Q HN 0.436 nan 8.270 nan 0.000 0.450 176 L N 1.872 123.017 121.223 -0.131 0.000 2.325 176 L HA 0.490 4.831 4.340 0.000 0.000 0.278 176 L C 0.193 176.899 176.870 -0.273 0.000 1.023 176 L CA -0.358 54.363 54.840 -0.199 0.000 0.811 176 L CB 1.400 43.395 42.059 -0.107 0.000 1.249 176 L HN 0.530 nan 8.230 nan 0.000 0.431 177 Q N 0.972 120.508 119.800 -0.439 0.000 2.605 177 Q HA 0.768 5.109 4.340 0.000 0.000 0.296 177 Q C -0.370 175.476 176.000 -0.257 0.000 1.056 177 Q CA -0.764 54.728 55.803 -0.517 0.000 0.778 177 Q CB 2.765 30.702 28.738 -1.336 0.000 1.497 177 Q HN 0.775 nan 8.270 nan 0.000 0.443 178 G N 0.046 108.836 108.800 -0.018 0.000 2.569 178 G HA2 0.726 4.687 3.960 0.000 0.000 0.300 178 G HA3 0.726 4.687 3.960 0.000 0.000 0.300 178 G C -1.743 173.409 174.900 0.421 0.000 1.269 178 G CA -0.532 44.661 45.100 0.155 0.000 0.959 178 G HN 0.491 nan 8.290 nan 0.000 0.478 179 Y N -1.474 118.980 120.300 0.256 0.000 2.553 179 Y HA 0.752 5.303 4.550 0.001 0.000 0.347 179 Y C 0.029 176.052 175.900 0.204 0.000 1.019 179 Y CA -1.693 56.544 58.100 0.228 0.000 1.032 179 Y CB 1.305 39.901 38.460 0.227 0.000 1.284 179 Y HN 0.492 nan 8.280 nan 0.000 0.466 180 R N 2.069 122.712 120.500 0.239 0.000 2.449 180 R HA 0.120 4.460 4.340 0.000 0.000 0.296 180 R C -0.925 175.502 176.300 0.212 0.000 1.047 180 R CA 0.425 56.614 56.100 0.149 0.000 1.018 180 R CB 0.269 30.619 30.300 0.083 0.000 0.962 180 R HN 0.952 nan 8.270 nan 0.000 0.428 181 Y N 2.966 123.277 120.300 0.019 0.000 3.208 181 Y HA 0.086 4.636 4.550 -0.000 0.000 0.205 181 Y C -0.406 175.569 175.900 0.124 0.000 0.923 181 Y CA -0.219 57.945 58.100 0.107 0.000 1.596 181 Y CB 0.079 38.507 38.460 -0.053 0.000 1.478 181 Y HN 0.529 nan 8.280 nan 0.000 0.409 182 Y N 3.269 123.649 120.300 0.134 0.000 2.610 182 Y HA 0.218 4.768 4.550 0.000 0.000 0.332 182 Y C -0.503 175.396 175.900 -0.003 0.000 1.201 182 Y CA 0.005 58.123 58.100 0.029 0.000 1.465 182 Y CB 0.329 38.806 38.460 0.028 0.000 1.283 182 Y HN 0.179 nan 8.280 nan 0.000 0.563 183 D N 8.387 128.396 120.400 -0.652 0.000 2.460 183 D HA 0.263 4.903 4.640 0.000 0.000 0.232 183 D C -2.007 173.854 176.300 -0.731 0.000 1.079 183 D CA -2.500 51.194 54.000 -0.508 0.000 0.864 183 D CB 1.517 42.105 40.800 -0.352 0.000 1.048 183 D HN 0.331 nan 8.370 nan 0.000 0.523 184 P HA -0.098 nan 4.420 nan 0.000 0.225 184 P C 0.785 177.980 177.300 -0.174 0.000 1.148 184 P CA 0.714 63.702 63.100 -0.188 0.000 0.779 184 P CB 0.518 32.263 31.700 0.075 0.000 0.780 185 K N -0.287 120.001 120.400 -0.186 0.000 2.155 185 K HA -0.020 4.300 4.320 0.000 0.000 0.203 185 K C 1.835 178.334 176.600 -0.169 0.000 1.052 185 K CA 1.865 58.066 56.287 -0.144 0.000 0.948 185 K CB -0.346 32.086 32.500 -0.113 0.000 0.728 185 K HN 0.285 nan 8.250 nan 0.000 0.448 186 T N -3.573 110.849 114.554 -0.220 0.000 3.003 186 T HA 0.087 4.437 4.350 0.000 0.000 0.261 186 T C 0.919 175.478 174.700 -0.236 0.000 1.003 186 T CA -0.160 61.831 62.100 -0.183 0.000 0.917 186 T CB -0.406 68.380 68.868 -0.137 0.000 1.084 186 T HN 0.217 nan 8.240 nan 0.000 0.522 187 C N 1.502 120.591 119.300 -0.352 0.000 4.274 187 C HA 0.007 4.467 4.460 0.000 0.000 0.297 187 C C 1.500 176.436 174.990 -0.090 0.000 1.446 187 C CA 0.053 58.910 59.018 -0.270 0.000 2.016 187 C CB -2.393 25.093 27.740 -0.424 0.000 1.273 187 C HN 1.010 nan 8.230 nan 0.000 0.782 188 G N -1.894 106.770 108.800 -0.228 0.000 3.209 188 G HA2 0.666 4.626 3.960 0.000 0.000 0.236 188 G HA3 0.666 4.626 3.960 0.000 0.000 0.236 188 G C -0.883 173.954 174.900 -0.105 0.000 1.329 188 G CA -0.503 44.554 45.100 -0.072 0.000 1.015 188 G HN 0.271 nan 8.290 nan 0.000 0.571 189 F N 1.381 121.183 119.950 -0.246 0.000 2.424 189 F HA 0.368 4.895 4.527 0.000 0.000 0.356 189 F C 0.184 175.842 175.800 -0.238 0.000 1.110 189 F CA -1.946 55.844 58.000 -0.350 0.000 1.161 189 F CB 1.374 40.144 39.000 -0.384 0.000 1.115 189 F HN 0.247 nan 8.300 nan 0.000 0.507 190 D N 6.501 126.559 120.400 -0.571 0.000 2.600 190 D HA -0.070 4.570 4.640 0.000 0.000 0.226 190 D C 1.238 177.030 176.300 -0.846 0.000 1.119 190 D CA 0.082 53.761 54.000 -0.534 0.000 1.051 190 D CB -0.661 39.950 40.800 -0.314 0.000 1.106 190 D HN 0.496 nan 8.370 nan 0.000 0.491 191 F N 2.183 121.482 119.950 -1.086 0.000 2.095 191 F HA -0.232 4.297 4.527 0.002 0.000 0.298 191 F C 2.298 177.814 175.800 -0.473 0.000 1.104 191 F CA 1.900 59.309 58.000 -0.985 0.000 1.232 191 F CB -0.611 38.106 39.000 -0.471 0.000 0.987 191 F HN 0.320 nan 8.300 nan 0.000 0.475 192 S N -0.452 114.984 115.700 -0.440 0.000 2.395 192 S HA 0.031 4.501 4.470 0.000 0.000 0.225 192 S C 2.439 176.859 174.600 -0.299 0.000 1.027 192 S CA 0.681 58.618 58.200 -0.440 0.000 0.965 192 S CB -1.480 61.549 63.200 -0.284 0.000 0.812 192 S HN 0.422 nan 8.310 nan 0.000 0.482 193 G N 1.829 110.489 108.800 -0.233 0.000 2.418 193 G HA2 0.031 3.991 3.960 0.000 0.000 0.217 193 G HA3 0.031 3.991 3.960 0.000 0.000 0.217 193 G C 1.666 176.514 174.900 -0.087 0.000 1.158 193 G CA 0.917 45.934 45.100 -0.138 0.000 0.771 193 G HN 0.745 nan 8.290 nan 0.000 0.545 194 A N 0.478 123.223 122.820 -0.126 0.000 1.865 194 A HA 0.015 4.335 4.320 0.000 0.000 0.217 194 A C 2.383 179.979 177.584 0.020 0.000 1.191 194 A CA 1.726 53.803 52.037 0.067 0.000 0.623 194 A CB -0.651 18.399 19.000 0.083 0.000 0.826 194 A HN 0.369 nan 8.150 nan 0.000 0.444 195 L N 0.036 121.179 121.223 -0.133 0.000 2.042 195 L HA -0.192 4.148 4.340 0.000 0.000 0.210 195 L C 2.401 179.194 176.870 -0.128 0.000 1.076 195 L CA 2.604 57.346 54.840 -0.163 0.000 0.749 195 L CB -0.578 41.234 42.059 -0.411 0.000 0.893 195 L HN 0.662 nan 8.230 nan 0.000 0.432 196 E N -1.000 119.119 120.200 -0.134 0.000 2.028 196 E HA -0.235 4.115 4.350 0.000 0.000 0.191 196 E C 1.738 178.308 176.600 -0.050 0.000 0.988 196 E CA 1.398 57.743 56.400 -0.090 0.000 0.799 196 E CB -0.023 29.626 29.700 -0.086 0.000 0.755 196 E HN 0.474 nan 8.360 nan 0.000 0.447 197 D N 0.659 121.050 120.400 -0.014 0.000 2.092 197 D HA -0.187 4.453 4.640 0.000 0.000 0.193 197 D C 2.094 178.362 176.300 -0.054 0.000 0.994 197 D CA 1.281 55.295 54.000 0.024 0.000 0.828 197 D CB -0.327 40.556 40.800 0.138 0.000 0.963 197 D HN 0.303 nan 8.370 nan 0.000 0.450 198 I N 1.081 121.597 120.570 -0.090 0.000 2.163 198 I HA -0.286 3.885 4.170 0.000 0.000 0.243 198 I C 2.416 178.446 176.117 -0.144 0.000 1.085 198 I CA 1.430 62.616 61.300 -0.190 0.000 1.347 198 I CB -0.464 37.432 38.000 -0.174 0.000 1.044 198 I HN 0.010 nan 8.210 nan 0.000 0.408 199 S N 0.501 116.146 115.700 -0.091 0.000 2.500 199 S HA -0.150 4.320 4.470 0.000 0.000 0.239 199 S C 1.646 176.204 174.600 -0.070 0.000 0.989 199 S CA 0.977 59.134 58.200 -0.073 0.000 0.951 199 S CB -0.306 62.857 63.200 -0.061 0.000 0.759 199 S HN 0.464 nan 8.310 nan 0.000 0.523 200 K N 0.078 120.430 120.400 -0.079 0.000 2.374 200 K HA 0.414 4.735 4.320 0.000 0.000 0.202 200 K C -0.198 176.346 176.600 -0.094 0.000 1.040 200 K CA -0.268 55.982 56.287 -0.061 0.000 1.085 200 K CB 0.332 32.816 32.500 -0.027 0.000 0.873 200 K HN 0.406 nan 8.250 nan 0.000 0.539 201 I N 3.424 123.872 120.570 -0.204 0.000 2.683 201 I HA -0.023 4.147 4.170 0.000 0.000 0.286 201 I C -2.151 173.872 176.117 -0.157 0.000 1.175 201 I CA -1.797 59.290 61.300 -0.355 0.000 1.429 201 I CB 0.296 37.902 38.000 -0.657 0.000 1.371 201 I HN -0.192 nan 8.210 nan 0.000 0.569 202 P HA -0.044 nan 4.420 nan 0.000 0.265 202 P C -0.634 176.685 177.300 0.032 0.000 1.193 202 P CA -0.199 62.919 63.100 0.029 0.000 0.765 202 P CB 0.282 32.047 31.700 0.108 0.000 0.823 203 E N 3.646 123.868 120.200 0.036 0.000 2.481 203 E HA -0.163 4.188 4.350 0.000 0.000 0.263 203 E C -0.272 176.387 176.600 0.098 0.000 0.992 203 E CA -0.026 56.401 56.400 0.045 0.000 0.938 203 E CB -0.179 29.540 29.700 0.032 0.000 0.933 203 E HN 0.440 nan 8.360 nan 0.000 0.453 204 Q N 0.067 119.937 119.800 0.117 0.000 2.489 204 Q HA -0.163 4.178 4.340 0.000 0.000 0.259 204 Q C -0.703 175.532 176.000 0.391 0.000 0.934 204 Q CA 0.833 56.762 55.803 0.211 0.000 1.131 204 Q CB -1.649 27.145 28.738 0.094 0.000 1.472 204 Q HN 0.663 nan 8.270 nan 0.000 0.560 205 S N -0.167 115.705 115.700 0.287 0.000 2.632 205 S HA 0.491 4.961 4.470 0.000 0.000 0.267 205 S C 0.155 174.926 174.600 0.284 0.000 1.276 205 S CA -0.319 58.083 58.200 0.337 0.000 0.998 205 S CB 1.941 65.324 63.200 0.305 0.000 0.953 205 S HN 0.349 nan 8.310 nan 0.000 0.547 206 V N 2.276 122.324 119.914 0.225 0.000 2.509 206 V HA 0.668 4.788 4.120 0.000 0.000 0.284 206 V C -0.821 175.379 176.094 0.178 0.000 1.047 206 V CA -0.648 61.735 62.300 0.138 0.000 0.952 206 V CB 1.043 32.834 31.823 -0.054 0.000 0.988 206 V HN 0.652 nan 8.190 nan 0.000 0.469 207 L N 6.992 128.297 121.223 0.136 0.000 2.316 207 L HA 0.590 4.931 4.340 0.000 0.000 0.280 207 L C -0.738 176.168 176.870 0.059 0.000 1.006 207 L CA -0.230 54.655 54.840 0.075 0.000 0.836 207 L CB 1.388 43.421 42.059 -0.044 0.000 1.221 207 L HN 0.868 nan 8.230 nan 0.000 0.418 208 L N 5.760 127.028 121.223 0.075 0.000 2.331 208 L HA 0.563 4.903 4.340 0.000 0.000 0.278 208 L C -1.233 175.731 176.870 0.157 0.000 1.106 208 L CA -0.002 54.869 54.840 0.052 0.000 0.824 208 L CB 0.650 42.627 42.059 -0.136 0.000 1.142 208 L HN 0.675 nan 8.230 nan 0.000 0.443 209 L N 4.826 126.075 121.223 0.043 0.000 2.408 209 L HA 0.454 4.794 4.340 0.000 0.000 0.268 209 L C -0.609 176.448 176.870 0.310 0.000 0.986 209 L CA -0.715 54.214 54.840 0.148 0.000 0.820 209 L CB 1.817 43.681 42.059 -0.325 0.000 1.303 209 L HN 0.565 nan 8.230 nan 0.000 0.411 210 H N 1.739 121.011 119.070 0.337 0.000 2.722 210 H HA 0.162 4.718 4.556 0.000 0.000 0.328 210 H C 0.608 176.252 175.328 0.527 0.000 1.067 210 H CA -0.057 56.225 56.048 0.391 0.000 1.447 210 H CB 1.977 31.958 29.762 0.366 0.000 1.469 210 H HN 0.882 nan 8.280 nan 0.000 0.544 211 A N 3.797 126.933 122.820 0.526 0.000 1.898 211 A HA -0.069 4.251 4.320 0.000 0.000 0.216 211 A C 1.086 178.904 177.584 0.389 0.000 1.181 211 A CA 1.449 53.706 52.037 0.366 0.000 0.620 211 A CB -0.260 18.800 19.000 0.102 0.000 0.819 211 A HN 0.830 nan 8.150 nan 0.000 0.442 212 C N -6.400 113.149 119.300 0.415 0.000 3.321 212 C HA 0.752 5.212 4.460 0.000 0.000 0.329 212 C C 0.627 175.865 174.990 0.414 0.000 1.394 212 C CA -0.695 58.566 59.018 0.406 0.000 1.291 212 C CB 0.850 28.761 27.740 0.285 0.000 1.606 212 C HN 2.225 nan 8.230 nan 0.000 0.463 213 A N 0.769 123.779 122.820 0.316 0.000 2.519 213 A HA -0.133 4.188 4.320 0.000 0.000 0.297 213 A C 0.363 178.139 177.584 0.320 0.000 1.472 213 A CA 1.285 53.455 52.037 0.221 0.000 0.739 213 A CB -2.379 16.645 19.000 0.040 0.000 1.096 213 A HN 2.028 nan 8.150 nan 0.000 0.414 214 H N 0.482 119.701 119.070 0.249 0.000 3.173 214 H HA 0.099 4.655 4.556 0.001 0.000 0.311 214 H C 0.248 175.667 175.328 0.152 0.000 0.972 214 H CA 1.705 57.835 56.048 0.137 0.000 1.384 214 H CB 0.389 30.133 29.762 -0.031 0.000 1.349 214 H HN 0.697 nan 8.280 nan 0.000 0.582 215 N N 6.640 125.198 118.700 -0.238 0.000 2.407 215 N HA 0.191 4.931 4.740 0.000 0.000 0.277 215 N C -2.241 173.048 175.510 -0.368 0.000 0.995 215 N CA -2.282 50.706 53.050 -0.104 0.000 0.903 215 N CB 1.766 40.319 38.487 0.111 0.000 1.218 215 N HN 0.358 nan 8.380 nan 0.000 0.487 216 P HA 0.117 nan 4.420 nan 0.000 0.267 216 P C 0.698 177.943 177.300 -0.092 0.000 1.289 216 P CA 0.348 63.360 63.100 -0.147 0.000 0.866 216 P CB 0.360 32.039 31.700 -0.035 0.000 1.309 217 T N -4.682 109.776 114.554 -0.160 0.000 3.035 217 T HA 0.238 4.589 4.350 0.000 0.000 0.259 217 T C 1.729 176.537 174.700 0.181 0.000 1.078 217 T CA 1.202 63.146 62.100 -0.259 0.000 1.132 217 T CB -1.065 67.530 68.868 -0.454 0.000 0.900 217 T HN 0.159 nan 8.240 nan 0.000 0.480 218 G N 0.696 109.653 108.800 0.262 0.000 2.179 218 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 218 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 218 G C 0.112 175.139 174.900 0.212 0.000 0.977 218 G CA 0.087 45.329 45.100 0.236 0.000 0.641 218 G HN 0.763 nan 8.290 nan 0.000 0.533 219 V N 1.708 121.754 119.914 0.220 0.000 2.432 219 V HA 0.501 4.622 4.120 0.000 0.000 0.271 219 V C -0.221 175.891 176.094 0.029 0.000 1.046 219 V CA -0.287 62.085 62.300 0.119 0.000 0.945 219 V CB 1.457 33.351 31.823 0.119 0.000 0.992 219 V HN 0.264 nan 8.190 nan 0.000 0.471 220 D N 5.911 126.268 120.400 -0.072 0.000 2.350 220 D HA 0.518 5.159 4.640 0.000 0.000 0.245 220 D C -2.558 173.410 176.300 -0.553 0.000 1.036 220 D CA -1.509 52.389 54.000 -0.169 0.000 0.848 220 D CB 1.914 42.745 40.800 0.051 0.000 1.307 220 D HN 0.282 nan 8.370 nan 0.000 0.469 221 P HA 0.196 nan 4.420 nan 0.000 0.271 221 P C -0.198 176.763 177.300 -0.566 0.000 1.218 221 P CA -0.278 62.135 63.100 -1.145 0.000 0.780 221 P CB 0.758 31.436 31.700 -1.703 0.000 0.901 222 R N 3.494 123.773 120.500 -0.369 0.000 2.577 222 R HA 0.199 4.539 4.340 0.000 0.000 0.269 222 R C -1.604 174.659 176.300 -0.061 0.000 1.084 222 R CA -1.450 54.546 56.100 -0.173 0.000 1.163 222 R CB -0.861 29.335 30.300 -0.173 0.000 1.100 222 R HN 0.309 nan 8.270 nan 0.000 0.547 223 P HA -0.299 nan 4.420 nan 0.000 0.217 223 P C 1.055 178.387 177.300 0.053 0.000 1.158 223 P CA 1.584 64.602 63.100 -0.136 0.000 0.887 223 P CB 0.191 31.486 31.700 -0.675 0.000 0.792 224 E N 0.049 120.220 120.200 -0.049 0.000 2.077 224 E HA -0.238 4.112 4.350 0.000 0.000 0.193 224 E C 1.990 178.610 176.600 0.034 0.000 0.989 224 E CA 1.733 58.137 56.400 0.006 0.000 0.800 224 E CB -0.991 28.687 29.700 -0.037 0.000 0.746 224 E HN 0.292 nan 8.360 nan 0.000 0.452 225 Q N -0.961 118.752 119.800 -0.146 0.000 2.079 225 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 225 Q C 2.100 178.197 176.000 0.161 0.000 0.974 225 Q CA 1.671 57.283 55.803 -0.319 0.000 0.840 225 Q CB -0.400 27.852 28.738 -0.809 0.000 0.898 225 Q HN 0.443 nan 8.270 nan 0.000 0.430 226 W N 1.374 122.800 121.300 0.210 0.000 2.338 226 W HA -0.175 4.485 4.660 -0.001 0.000 0.304 226 W C 2.200 178.965 176.519 0.411 0.000 1.212 226 W CA 0.628 58.229 57.345 0.427 0.000 1.264 226 W CB 0.086 29.880 29.460 0.556 0.000 1.142 226 W HN 0.072 nan 8.180 nan 0.000 0.512 227 K N 0.087 120.794 120.400 0.512 0.000 2.063 227 K HA -0.208 4.113 4.320 0.000 0.000 0.208 227 K C 1.749 178.533 176.600 0.306 0.000 1.048 227 K CA 1.549 58.046 56.287 0.350 0.000 0.928 227 K CB -0.290 32.352 32.500 0.238 0.000 0.713 227 K HN 0.108 nan 8.250 nan 0.000 0.442 228 E N 0.786 121.181 120.200 0.326 0.000 2.072 228 E HA -0.134 4.217 4.350 0.000 0.000 0.191 228 E C 2.132 178.893 176.600 0.269 0.000 0.985 228 E CA 0.927 57.504 56.400 0.295 0.000 0.801 228 E CB -0.246 29.701 29.700 0.411 0.000 0.750 228 E HN 0.350 nan 8.360 nan 0.000 0.452 229 I N 1.533 122.336 120.570 0.387 0.000 2.163 229 I HA -0.274 3.897 4.170 0.000 0.000 0.243 229 I C 2.538 178.771 176.117 0.194 0.000 1.085 229 I CA 1.240 62.764 61.300 0.374 0.000 1.347 229 I CB -0.372 37.986 38.000 0.596 0.000 1.044 229 I HN 0.003 nan 8.210 nan 0.000 0.408 230 A N -0.254 122.578 122.820 0.020 0.000 1.908 230 A HA -0.274 4.047 4.320 0.000 0.000 0.218 230 A C 2.497 179.932 177.584 -0.248 0.000 1.181 230 A CA 2.361 54.037 52.037 -0.602 0.000 0.627 230 A CB -0.906 17.631 19.000 -0.771 0.000 0.818 230 A HN 0.434 nan 8.150 nan 0.000 0.445 231 S N -0.703 114.959 115.700 -0.064 0.000 2.383 231 S HA -0.105 4.365 4.470 0.000 0.000 0.227 231 S C 1.858 176.444 174.600 -0.023 0.000 1.026 231 S CA 1.569 59.751 58.200 -0.030 0.000 0.981 231 S CB -0.477 62.742 63.200 0.033 0.000 0.818 231 S HN 0.292 nan 8.310 nan 0.000 0.472 232 V N 1.459 121.376 119.914 0.004 0.000 2.427 232 V HA -0.073 4.047 4.120 0.000 0.000 0.248 232 V C 2.507 178.588 176.094 -0.021 0.000 1.051 232 V CA 1.498 63.795 62.300 -0.006 0.000 1.048 232 V CB -0.652 31.174 31.823 0.005 0.000 0.666 232 V HN 0.420 nan 8.190 nan 0.000 0.456 233 V N 0.115 120.017 119.914 -0.020 0.000 2.295 233 V HA -0.298 3.822 4.120 0.000 0.000 0.246 233 V C 2.440 178.516 176.094 -0.029 0.000 1.049 233 V CA 2.455 64.748 62.300 -0.012 0.000 1.024 233 V CB -0.611 31.233 31.823 0.035 0.000 0.648 233 V HN 0.558 nan 8.190 nan 0.000 0.447 234 K N 0.147 120.507 120.400 -0.066 0.000 2.057 234 K HA -0.209 4.112 4.320 0.000 0.000 0.206 234 K C 2.336 178.914 176.600 -0.037 0.000 1.050 234 K CA 1.524 57.774 56.287 -0.061 0.000 0.935 234 K CB -0.164 32.278 32.500 -0.097 0.000 0.715 234 K HN 0.322 nan 8.250 nan 0.000 0.439 235 K N 0.616 120.997 120.400 -0.033 0.000 2.009 235 K HA -0.149 4.172 4.320 0.000 0.000 0.210 235 K C 1.452 178.042 176.600 -0.018 0.000 1.049 235 K CA 1.408 57.681 56.287 -0.023 0.000 0.929 235 K CB 0.101 32.589 32.500 -0.020 0.000 0.714 235 K HN -0.047 nan 8.250 nan 0.000 0.440 236 K N 1.034 121.422 120.400 -0.020 0.000 2.487 236 K HA -0.031 4.289 4.320 0.000 0.000 0.192 236 K C 0.214 176.813 176.600 -0.002 0.000 1.027 236 K CA 0.113 56.390 56.287 -0.017 0.000 1.054 236 K CB -0.502 31.978 32.500 -0.034 0.000 0.824 236 K HN 0.276 nan 8.250 nan 0.000 0.510 237 N N 0.921 119.621 118.700 0.001 0.000 2.727 237 N HA -0.187 4.553 4.740 0.000 0.000 0.249 237 N C -0.932 174.615 175.510 0.062 0.000 1.048 237 N CA 0.335 53.395 53.050 0.017 0.000 0.714 237 N CB -1.462 37.025 38.487 -0.001 0.000 0.959 237 N HN 0.185 nan 8.380 nan 0.000 0.544 238 L N -0.356 120.904 121.223 0.062 0.000 2.439 238 L HA 0.375 4.715 4.340 0.000 0.000 0.261 238 L C 0.832 177.813 176.870 0.185 0.000 1.153 238 L CA -0.677 54.230 54.840 0.112 0.000 0.808 238 L CB 0.336 42.417 42.059 0.037 0.000 1.126 238 L HN 0.151 nan 8.230 nan 0.000 0.460 239 F N 1.482 121.493 119.950 0.103 0.000 2.410 239 F HA 0.579 5.106 4.527 -0.001 0.000 0.349 239 F C 0.164 176.012 175.800 0.080 0.000 1.117 239 F CA -0.641 57.418 58.000 0.099 0.000 1.104 239 F CB 1.093 40.109 39.000 0.026 0.000 1.122 239 F HN 0.434 nan 8.300 nan 0.000 0.483 240 A N 7.139 129.661 122.820 -0.498 0.000 2.276 240 A HA 0.495 4.816 4.320 0.000 0.000 0.316 240 A C -1.607 175.803 177.584 -0.291 0.000 1.229 240 A CA -0.423 51.454 52.037 -0.266 0.000 0.851 240 A CB -0.010 18.939 19.000 -0.085 0.000 1.165 240 A HN 0.816 nan 8.150 nan 0.000 0.513 241 F N 3.282 123.106 119.950 -0.210 0.000 2.382 241 F HA 0.600 5.127 4.527 -0.000 0.000 0.361 241 F C -1.211 174.526 175.800 -0.104 0.000 1.109 241 F CA -0.782 57.226 58.000 0.014 0.000 1.031 241 F CB 0.641 39.759 39.000 0.196 0.000 1.234 241 F HN 0.520 nan 8.300 nan 0.000 0.445 242 F N 4.080 124.062 119.950 0.054 0.000 2.411 242 F HA 0.209 4.736 4.527 0.000 0.000 0.350 242 F C 0.262 176.119 175.800 0.096 0.000 1.114 242 F CA -0.367 57.646 58.000 0.023 0.000 1.135 242 F CB 0.727 39.625 39.000 -0.170 0.000 1.120 242 F HN 0.350 nan 8.300 nan 0.000 0.495 243 D N 5.141 125.728 120.400 0.312 0.000 2.329 243 D HA 0.222 4.862 4.640 0.000 0.000 0.232 243 D C -0.895 175.484 176.300 0.132 0.000 1.088 243 D CA -0.300 53.826 54.000 0.209 0.000 0.835 243 D CB 1.054 41.941 40.800 0.145 0.000 1.078 243 D HN 0.517 nan 8.370 nan 0.000 0.495 244 M N 4.107 123.735 119.600 0.046 0.000 2.065 244 M HA 0.440 4.920 4.480 0.000 0.000 0.308 244 M C -0.082 176.127 176.300 -0.152 0.000 0.939 244 M CA -0.583 54.709 55.300 -0.013 0.000 0.890 244 M CB 1.049 33.617 32.600 -0.054 0.000 1.383 244 M HN 0.419 nan 8.290 nan 0.000 0.381 245 A N 2.992 125.640 122.820 -0.286 0.000 2.218 245 A HA 0.093 4.413 4.320 0.000 0.000 0.209 245 A C 0.145 177.245 177.584 -0.806 0.000 1.168 245 A CA 0.727 52.357 52.037 -0.679 0.000 0.804 245 A CB -0.117 18.248 19.000 -1.059 0.000 0.834 245 A HN 0.848 nan 8.150 nan 0.000 0.482 246 Y N -0.663 119.625 120.300 -0.020 0.000 2.738 246 Y HA 0.278 4.828 4.550 0.000 0.000 0.249 246 Y C 0.534 176.488 175.900 0.091 0.000 1.153 246 Y CA -1.027 57.110 58.100 0.061 0.000 1.165 246 Y CB -0.286 38.277 38.460 0.172 0.000 1.235 246 Y HN 0.350 nan 8.280 nan 0.000 0.559 247 Q N 0.858 120.720 119.800 0.104 0.000 2.263 247 Q HA 0.283 4.623 4.340 0.000 0.000 0.289 247 Q C 1.380 177.430 176.000 0.083 0.000 1.061 247 Q CA 1.708 57.550 55.803 0.066 0.000 0.927 247 Q CB 0.443 29.172 28.738 -0.015 0.000 1.154 247 Q HN 0.780 nan 8.270 nan 0.000 0.378 248 G N 4.133 112.959 108.800 0.043 0.000 2.708 248 G HA2 -0.422 3.538 3.960 0.000 0.000 0.229 248 G HA3 -0.422 3.538 3.960 0.000 0.000 0.229 248 G C 0.420 175.326 174.900 0.010 0.000 1.236 248 G CA 0.467 45.546 45.100 -0.035 0.000 0.749 248 G HN 0.746 nan 8.290 nan 0.000 0.515 249 F N 2.728 122.665 119.950 -0.022 0.000 2.126 249 F HA 0.182 4.709 4.527 0.000 0.000 0.299 249 F C 2.881 178.679 175.800 -0.002 0.000 1.096 249 F CA 2.573 60.574 58.000 0.001 0.000 1.255 249 F CB -0.466 38.599 39.000 0.107 0.000 0.997 249 F HN 0.487 nan 8.300 nan 0.000 0.479 250 A N -0.542 122.376 122.820 0.163 0.000 1.873 250 A HA -0.257 4.063 4.320 0.000 0.000 0.218 250 A C 2.216 179.753 177.584 -0.077 0.000 1.193 250 A CA 2.855 54.918 52.037 0.045 0.000 0.629 250 A CB -1.159 17.923 19.000 0.136 0.000 0.826 250 A HN 0.530 nan 8.150 nan 0.000 0.447 251 S N -4.584 111.078 115.700 -0.064 0.000 2.649 251 S HA 0.444 4.914 4.470 0.000 0.000 0.246 251 S C 1.330 175.867 174.600 -0.104 0.000 1.057 251 S CA 1.062 59.217 58.200 -0.075 0.000 1.051 251 S CB 0.437 63.617 63.200 -0.032 0.000 1.018 251 S HN 2.096 nan 8.310 nan 0.000 0.569 252 G N 1.290 110.015 108.800 -0.126 0.000 2.199 252 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 252 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 252 G C -0.293 174.531 174.900 -0.127 0.000 0.982 252 G CA 0.272 45.285 45.100 -0.145 0.000 0.632 252 G HN 0.657 nan 8.290 nan 0.000 0.529 253 D N 0.359 120.705 120.400 -0.090 0.000 2.454 253 D HA 0.535 5.175 4.640 0.000 0.000 0.247 253 D C 1.547 177.817 176.300 -0.050 0.000 1.129 253 D CA 0.319 54.275 54.000 -0.073 0.000 0.877 253 D CB 0.488 41.256 40.800 -0.054 0.000 1.082 253 D HN 0.180 nan 8.370 nan 0.000 0.537 254 G N 3.012 111.771 108.800 -0.069 0.000 2.450 254 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 254 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 254 G C 1.119 176.011 174.900 -0.014 0.000 1.130 254 G CA 0.466 45.541 45.100 -0.041 0.000 0.760 254 G HN 0.464 nan 8.290 nan 0.000 0.557 255 D N 0.809 121.204 120.400 -0.008 0.000 2.097 255 D HA -0.058 4.582 4.640 0.000 0.000 0.197 255 D C 2.445 178.786 176.300 0.069 0.000 0.984 255 D CA 0.809 54.822 54.000 0.022 0.000 0.826 255 D CB -0.125 40.689 40.800 0.024 0.000 0.973 255 D HN 0.266 nan 8.370 nan 0.000 0.460 256 K N 0.674 121.104 120.400 0.050 0.000 2.147 256 K HA -0.124 4.196 4.320 0.000 0.000 0.205 256 K C 1.462 178.122 176.600 0.100 0.000 1.049 256 K CA 0.864 57.191 56.287 0.068 0.000 0.936 256 K CB -0.024 32.475 32.500 -0.001 0.000 0.722 256 K HN 0.114 nan 8.250 nan 0.000 0.446 257 D N 0.619 121.056 120.400 0.061 0.000 2.183 257 D HA -0.071 4.569 4.640 0.000 0.000 0.203 257 D C 1.431 177.752 176.300 0.035 0.000 0.969 257 D CA 0.820 54.863 54.000 0.071 0.000 0.842 257 D CB 0.067 40.906 40.800 0.065 0.000 0.957 257 D HN 0.181 nan 8.370 nan 0.000 0.484 258 A N -0.594 122.221 122.820 -0.009 0.000 2.275 258 A HA 0.065 4.385 4.320 0.000 0.000 0.212 258 A C 1.724 179.215 177.584 -0.155 0.000 1.201 258 A CA -0.313 51.649 52.037 -0.125 0.000 0.843 258 A CB -0.791 18.129 19.000 -0.135 0.000 0.873 258 A HN 0.284 nan 8.150 nan 0.000 0.492 259 W N 0.969 122.155 121.300 -0.191 0.000 2.335 259 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 259 W C 2.208 178.587 176.519 -0.234 0.000 1.213 259 W CA 2.525 59.775 57.345 -0.158 0.000 1.274 259 W CB -0.160 29.248 29.460 -0.087 0.000 1.148 259 W HN 0.349 nan 8.180 nan 0.000 0.498 260 A N -0.010 122.674 122.820 -0.227 0.000 1.892 260 A HA -0.249 4.071 4.320 0.000 0.000 0.218 260 A C 2.026 179.093 177.584 -0.862 0.000 1.188 260 A CA 2.764 54.372 52.037 -0.715 0.000 0.631 260 A CB -1.371 16.685 19.000 -1.573 0.000 0.822 260 A HN 0.227 nan 8.150 nan 0.000 0.447 261 V N 0.019 119.287 119.914 -1.076 0.000 2.255 261 V HA -0.328 3.792 4.120 0.000 0.000 0.247 261 V C 2.656 178.353 176.094 -0.660 0.000 1.051 261 V CA 2.471 64.033 62.300 -1.231 0.000 1.018 261 V CB -0.895 30.313 31.823 -1.025 0.000 0.641 261 V HN 0.567 nan 8.190 nan 0.000 0.445 262 R N -0.814 119.367 120.500 -0.531 0.000 2.096 262 R HA -0.204 4.136 4.340 0.000 0.000 0.235 262 R C 2.329 178.379 176.300 -0.416 0.000 1.127 262 R CA 1.870 57.719 56.100 -0.417 0.000 0.968 262 R CB -0.558 29.526 30.300 -0.360 0.000 0.861 262 R HN 0.687 nan 8.270 nan 0.000 0.440 263 H N 0.025 118.688 119.070 -0.678 0.000 2.326 263 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 263 H C 1.534 176.711 175.328 -0.251 0.000 1.081 263 H CA 1.629 57.294 56.048 -0.639 0.000 1.334 263 H CB -0.119 28.947 29.762 -1.160 0.000 1.385 263 H HN 0.039 nan 8.280 nan 0.000 0.504 264 F N 0.259 119.969 119.950 -0.400 0.000 2.120 264 F HA -0.169 4.359 4.527 0.002 0.000 0.300 264 F C 2.451 178.091 175.800 -0.267 0.000 1.095 264 F CA 1.418 59.272 58.000 -0.243 0.000 1.249 264 F CB -0.567 38.417 39.000 -0.028 0.000 0.995 264 F HN 0.227 nan 8.300 nan 0.000 0.480 265 I N -0.612 119.890 120.570 -0.114 0.000 2.286 265 I HA -0.221 3.949 4.170 0.000 0.000 0.245 265 I C 2.492 178.504 176.117 -0.175 0.000 1.104 265 I CA 1.199 62.416 61.300 -0.139 0.000 1.397 265 I CB -0.516 37.384 38.000 -0.168 0.000 1.072 265 I HN 0.124 nan 8.210 nan 0.000 0.417 266 E N 0.921 120.979 120.200 -0.237 0.000 2.160 266 E HA -0.256 4.094 4.350 0.000 0.000 0.195 266 E C 1.561 178.008 176.600 -0.255 0.000 0.991 266 E CA 1.094 57.352 56.400 -0.237 0.000 0.810 266 E CB 0.122 29.660 29.700 -0.270 0.000 0.742 266 E HN 0.465 nan 8.360 nan 0.000 0.466 267 Q N -0.818 118.775 119.800 -0.345 0.000 2.322 267 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 267 Q C 0.867 176.755 176.000 -0.186 0.000 0.923 267 Q CA 0.738 56.363 55.803 -0.296 0.000 0.949 267 Q CB 0.908 29.397 28.738 -0.414 0.000 1.039 267 Q HN 0.477 nan 8.270 nan 0.000 0.496 268 G N 1.301 110.015 108.800 -0.144 0.000 2.132 268 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 268 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 268 G C 0.042 174.900 174.900 -0.069 0.000 0.989 268 G CA -0.211 44.834 45.100 -0.090 0.000 0.676 268 G HN 0.344 nan 8.290 nan 0.000 0.522 269 I N 1.189 121.713 120.570 -0.076 0.000 2.312 269 I HA 0.264 4.435 4.170 0.000 0.000 0.290 269 I C -0.313 175.787 176.117 -0.028 0.000 1.008 269 I CA -0.941 60.339 61.300 -0.035 0.000 1.226 269 I CB 1.099 39.102 38.000 0.005 0.000 1.371 269 I HN -0.071 nan 8.210 nan 0.000 0.468 270 N N 6.975 125.661 118.700 -0.024 0.000 2.555 270 N HA 0.167 4.907 4.740 0.000 0.000 0.244 270 N C -0.188 175.254 175.510 -0.113 0.000 1.114 270 N CA -0.165 52.876 53.050 -0.015 0.000 0.963 270 N CB 0.866 39.394 38.487 0.069 0.000 1.276 270 N HN 0.427 nan 8.380 nan 0.000 0.510 271 V N -0.143 119.688 119.914 -0.139 0.000 3.170 271 V HA 0.595 4.715 4.120 0.000 0.000 0.309 271 V C 0.857 176.836 176.094 -0.193 0.000 1.071 271 V CA -1.029 61.129 62.300 -0.238 0.000 1.063 271 V CB 0.915 32.725 31.823 -0.021 0.000 1.123 271 V HN 0.618 nan 8.190 nan 0.000 0.464 272 C N 2.577 121.748 119.300 -0.215 0.000 2.505 272 C HA 0.955 5.416 4.460 0.000 0.000 0.358 272 C C -0.518 174.255 174.990 -0.362 0.000 1.226 272 C CA -0.831 58.007 59.018 -0.300 0.000 1.900 272 C CB 0.680 28.300 27.740 -0.200 0.000 2.306 272 C HN 1.316 nan 8.230 nan 0.000 0.512 273 L N 1.152 122.092 121.223 -0.471 0.000 2.543 273 L HA 0.631 4.971 4.340 0.000 0.000 0.265 273 L C -1.024 175.751 176.870 -0.159 0.000 0.945 273 L CA -0.010 54.679 54.840 -0.251 0.000 0.869 273 L CB 1.246 43.158 42.059 -0.246 0.000 1.294 273 L HN 1.054 nan 8.230 nan 0.000 0.405 274 C N 3.713 123.028 119.300 0.025 0.000 2.295 274 C HA 0.710 5.170 4.460 0.000 0.000 0.331 274 C C -0.131 174.879 174.990 0.034 0.000 1.280 274 C CA -0.495 58.607 59.018 0.139 0.000 1.746 274 C CB 0.770 28.665 27.740 0.259 0.000 2.328 274 C HN 0.777 nan 8.230 nan 0.000 0.521 275 Q N 1.431 121.246 119.800 0.025 0.000 2.342 275 Q HA 0.660 5.000 4.340 0.000 0.000 0.267 275 Q C -0.552 175.413 176.000 -0.059 0.000 1.038 275 Q CA -0.183 55.573 55.803 -0.078 0.000 0.832 275 Q CB 2.259 30.932 28.738 -0.109 0.000 1.323 275 Q HN 0.733 nan 8.270 nan 0.000 0.448 276 S N 0.683 116.249 115.700 -0.223 0.000 2.542 276 S HA 0.509 4.979 4.470 0.000 0.000 0.293 276 S C -1.183 173.220 174.600 -0.328 0.000 1.089 276 S CA -0.341 57.755 58.200 -0.173 0.000 0.961 276 S CB 0.648 63.692 63.200 -0.259 0.000 1.062 276 S HN 0.642 nan 8.310 nan 0.000 0.483 277 Y N 1.778 122.018 120.300 -0.099 0.000 2.612 277 Y HA 0.483 5.034 4.550 0.001 0.000 0.250 277 Y C 1.206 176.971 175.900 -0.225 0.000 1.175 277 Y CA -0.044 57.995 58.100 -0.101 0.000 1.205 277 Y CB 0.020 38.445 38.460 -0.059 0.000 1.201 277 Y HN 0.788 nan 8.280 nan 0.000 0.532 281 M N 0.536 120.278 119.600 0.236 0.000 2.347 281 M HA 0.393 4.873 4.480 0.000 0.000 0.302 281 M C 0.687 177.011 176.300 0.040 0.000 1.051 281 M CA 0.577 56.008 55.300 0.218 0.000 0.988 281 M CB 0.917 33.548 32.600 0.051 0.000 1.475 281 M HN 0.344 nan 8.290 nan 0.000 0.530 282 G N 1.862 110.609 108.800 -0.088 0.000 2.321 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 282 G C 0.400 175.214 174.900 -0.143 0.000 1.018 282 G CA 0.143 45.162 45.100 -0.135 0.000 0.855 282 G HN 0.523 nan 8.290 nan 0.000 0.507 283 L N -1.048 120.018 121.223 -0.262 0.000 2.611 283 L HA 0.177 4.517 4.340 0.000 0.000 0.229 283 L C 2.376 179.190 176.870 -0.092 0.000 1.137 283 L CA -0.474 54.290 54.840 -0.127 0.000 0.901 283 L CB -0.420 41.573 42.059 -0.109 0.000 1.098 283 L HN 0.356 nan 8.230 nan 0.000 0.456 284 Y N 0.996 121.303 120.300 0.011 0.000 1.971 284 Y HA -0.435 4.115 4.550 0.000 0.000 0.181 284 Y C 2.437 178.337 175.900 -0.001 0.000 1.167 284 Y CA 1.994 60.100 58.100 0.009 0.000 0.869 284 Y CB -1.579 36.897 38.460 0.027 0.000 0.693 284 Y HN 0.253 nan 8.280 nan 0.000 0.587 285 G N -1.051 107.864 108.800 0.193 0.000 2.744 285 G HA2 -0.079 3.881 3.960 0.000 0.000 0.211 285 G HA3 -0.079 3.881 3.960 0.000 0.000 0.211 285 G C 1.279 176.195 174.900 0.027 0.000 1.143 285 G CA 0.665 45.821 45.100 0.093 0.000 0.788 285 G HN 0.430 nan 8.290 nan 0.000 0.534 286 E N 0.513 120.714 120.200 0.001 0.000 2.285 286 E HA -0.020 4.330 4.350 0.000 0.000 0.194 286 E C 0.314 176.869 176.600 -0.077 0.000 0.997 286 E CA 0.104 56.474 56.400 -0.050 0.000 0.845 286 E CB 0.115 29.767 29.700 -0.080 0.000 0.782 286 E HN 0.158 nan 8.360 nan 0.000 0.491 287 R N -0.347 120.118 120.500 -0.059 0.000 2.823 287 R HA -0.106 4.234 4.340 0.000 0.000 0.294 287 R C -1.065 175.172 176.300 -0.104 0.000 0.952 287 R CA 0.166 56.225 56.100 -0.067 0.000 0.695 287 R CB -2.895 27.357 30.300 -0.080 0.000 1.795 287 R HN -0.043 nan 8.270 nan 0.000 0.468 288 V N 0.858 120.724 119.914 -0.080 0.000 2.376 288 V HA 0.868 4.988 4.120 0.000 0.000 0.287 288 V C 0.983 177.158 176.094 0.135 0.000 1.015 288 V CA 0.087 62.315 62.300 -0.119 0.000 0.834 288 V CB 2.071 33.764 31.823 -0.216 0.000 1.001 288 V HN 0.753 nan 8.190 nan 0.000 0.428 289 G N 2.956 111.865 108.800 0.181 0.000 2.721 289 G HA2 0.935 4.895 3.960 0.000 0.000 0.296 289 G HA3 0.935 4.895 3.960 0.000 0.000 0.296 289 G C -1.441 173.709 174.900 0.417 0.000 1.383 289 G CA -0.181 45.123 45.100 0.341 0.000 0.788 289 G HN 1.143 nan 8.290 nan 0.000 0.500 290 A N -0.980 122.046 122.820 0.344 0.000 2.566 290 A HA 0.705 5.025 4.320 0.000 0.000 0.297 290 A C -2.136 175.600 177.584 0.253 0.000 1.059 290 A CA -0.534 51.686 52.037 0.305 0.000 0.691 290 A CB 1.627 20.761 19.000 0.223 0.000 1.282 290 A HN 1.560 nan 8.150 nan 0.000 0.401 291 F N 1.635 121.629 119.950 0.074 0.000 2.467 291 F HA 0.717 5.244 4.527 0.000 0.000 0.336 291 F C -0.124 175.671 175.800 -0.009 0.000 1.123 291 F CA 0.037 58.047 58.000 0.017 0.000 0.964 291 F CB 2.077 41.093 39.000 0.027 0.000 1.136 291 F HN 0.474 nan 8.300 nan 0.000 0.447 292 T N 5.769 119.885 114.554 -0.730 0.000 2.829 292 T HA 0.613 4.963 4.350 0.000 0.000 0.280 292 T C -1.118 173.117 174.700 -0.774 0.000 0.999 292 T CA -0.561 61.202 62.100 -0.562 0.000 0.983 292 T CB 1.650 70.328 68.868 -0.316 0.000 0.968 292 T HN 0.338 nan 8.240 nan 0.000 0.446 293 V N 3.604 123.247 119.914 -0.451 0.000 2.448 293 V HA 0.418 4.538 4.120 0.000 0.000 0.295 293 V C -0.046 176.001 176.094 -0.078 0.000 1.025 293 V CA -0.844 61.289 62.300 -0.280 0.000 0.859 293 V CB 1.803 33.508 31.823 -0.197 0.000 0.988 293 V HN 0.689 nan 8.190 nan 0.000 0.431 294 V N 4.209 124.099 119.914 -0.040 0.000 2.461 294 V HA 0.352 4.472 4.120 0.000 0.000 0.275 294 V C 0.174 176.306 176.094 0.063 0.000 1.047 294 V CA -0.053 62.257 62.300 0.016 0.000 0.955 294 V CB 1.176 32.977 31.823 -0.037 0.000 0.988 294 V HN 1.037 nan 8.190 nan 0.000 0.471 295 C N 3.837 123.178 119.300 0.069 0.000 2.771 295 C HA 0.368 4.828 4.460 0.000 0.000 0.333 295 C C 1.899 176.926 174.990 0.060 0.000 1.267 295 C CA -0.886 58.177 59.018 0.076 0.000 1.721 295 C CB 1.918 29.688 27.740 0.050 0.000 2.222 295 C HN 1.020 nan 8.230 nan 0.000 0.485 296 K N 0.545 120.983 120.400 0.063 0.000 2.063 296 K HA -0.152 4.168 4.320 0.000 0.000 0.208 296 K C 0.059 176.676 176.600 0.028 0.000 1.048 296 K CA 2.351 58.666 56.287 0.045 0.000 0.928 296 K CB 0.031 32.560 32.500 0.049 0.000 0.713 296 K HN 0.934 nan 8.250 nan 0.000 0.442 297 D N -4.037 116.377 120.400 0.022 0.000 2.665 297 D HA 0.253 4.893 4.640 0.000 0.000 0.287 297 D C 0.139 176.431 176.300 -0.013 0.000 1.266 297 D CA -0.133 53.871 54.000 0.007 0.000 0.830 297 D CB 0.697 41.500 40.800 0.004 0.000 1.356 297 D HN -0.071 nan 8.370 nan 0.000 0.437 298 A N -0.119 122.683 122.820 -0.030 0.000 1.908 298 A HA -0.240 4.080 4.320 0.000 0.000 0.218 298 A C 1.819 179.368 177.584 -0.058 0.000 1.181 298 A CA 1.988 53.986 52.037 -0.066 0.000 0.627 298 A CB -0.909 18.050 19.000 -0.069 0.000 0.818 298 A HN 0.664 nan 8.150 nan 0.000 0.445 299 E N 0.086 120.265 120.200 -0.034 0.000 2.038 299 E HA -0.272 4.078 4.350 0.000 0.000 0.195 299 E C 2.033 178.620 176.600 -0.022 0.000 1.000 299 E CA 1.813 58.197 56.400 -0.026 0.000 0.803 299 E CB -0.324 29.368 29.700 -0.013 0.000 0.750 299 E HN 0.800 nan 8.360 nan 0.000 0.448 300 E N -0.131 120.064 120.200 -0.008 0.000 2.110 300 E HA -0.179 4.171 4.350 0.000 0.000 0.193 300 E C 1.935 178.530 176.600 -0.009 0.000 0.988 300 E CA 1.144 57.548 56.400 0.006 0.000 0.804 300 E CB -0.162 29.557 29.700 0.032 0.000 0.745 300 E HN 0.268 nan 8.360 nan 0.000 0.458 301 A N 1.294 124.093 122.820 -0.035 0.000 1.933 301 A HA -0.192 4.128 4.320 0.000 0.000 0.218 301 A C 2.029 179.561 177.584 -0.086 0.000 1.175 301 A CA 1.591 53.584 52.037 -0.073 0.000 0.628 301 A CB -0.342 18.577 19.000 -0.134 0.000 0.814 301 A HN 0.182 nan 8.150 nan 0.000 0.444 302 K N -0.555 119.799 120.400 -0.077 0.000 2.057 302 K HA -0.136 4.184 4.320 0.000 0.000 0.207 302 K C 2.302 178.874 176.600 -0.046 0.000 1.049 302 K CA 1.496 57.744 56.287 -0.066 0.000 0.931 302 K CB -0.190 32.276 32.500 -0.056 0.000 0.714 302 K HN 0.422 nan 8.250 nan 0.000 0.440 303 R N 0.452 120.930 120.500 -0.036 0.000 2.066 303 R HA -0.070 4.270 4.340 0.000 0.000 0.232 303 R C 2.376 178.651 176.300 -0.041 0.000 1.131 303 R CA 1.089 57.168 56.100 -0.034 0.000 0.955 303 R CB -0.456 29.828 30.300 -0.028 0.000 0.851 303 R HN -0.013 nan 8.270 nan 0.000 0.432 304 V N 1.440 121.339 119.914 -0.024 0.000 2.343 304 V HA -0.266 3.854 4.120 0.000 0.000 0.247 304 V C 2.367 178.432 176.094 -0.048 0.000 1.051 304 V CA 1.979 64.277 62.300 -0.004 0.000 1.036 304 V CB -0.515 31.302 31.823 -0.010 0.000 0.654 304 V HN 0.414 nan 8.190 nan 0.000 0.451 305 E N 0.789 120.952 120.200 -0.060 0.000 2.070 305 E HA -0.283 4.067 4.350 0.000 0.000 0.197 305 E C 2.346 178.938 176.600 -0.013 0.000 1.004 305 E CA 2.011 58.382 56.400 -0.049 0.000 0.805 305 E CB -0.194 29.468 29.700 -0.064 0.000 0.744 305 E HN 0.737 nan 8.360 nan 0.000 0.451 306 S N -0.022 115.671 115.700 -0.012 0.000 2.399 306 S HA -0.165 4.305 4.470 0.000 0.000 0.231 306 S C 1.887 176.511 174.600 0.040 0.000 1.022 306 S CA 0.924 59.128 58.200 0.006 0.000 0.983 306 S CB -0.125 63.075 63.200 -0.001 0.000 0.803 306 S HN 0.259 nan 8.310 nan 0.000 0.480 307 Q N 0.929 120.761 119.800 0.054 0.000 2.269 307 Q HA 0.254 4.594 4.340 0.000 0.000 0.201 307 Q C 2.307 178.462 176.000 0.259 0.000 0.946 307 Q CA 0.577 56.470 55.803 0.150 0.000 0.877 307 Q CB -0.490 28.242 28.738 -0.009 0.000 0.963 307 Q HN 0.565 nan 8.270 nan 0.000 0.472 308 L N 0.561 121.891 121.223 0.178 0.000 2.046 308 L HA -0.200 4.141 4.340 0.000 0.000 0.208 308 L C 2.350 179.268 176.870 0.081 0.000 1.077 308 L CA 1.271 56.192 54.840 0.135 0.000 0.747 308 L CB -0.321 41.758 42.059 0.033 0.000 0.896 308 L HN 0.131 nan 8.230 nan 0.000 0.432 309 K N 0.237 120.666 120.400 0.048 0.000 2.063 309 K HA -0.160 4.160 4.320 0.000 0.000 0.208 309 K C 2.012 178.615 176.600 0.003 0.000 1.048 309 K CA 1.412 57.704 56.287 0.009 0.000 0.928 309 K CB -0.190 32.312 32.500 0.003 0.000 0.713 309 K HN 0.218 nan 8.250 nan 0.000 0.442 310 I N 0.634 121.233 120.570 0.049 0.000 2.493 310 I HA -0.243 3.927 4.170 0.000 0.000 0.254 310 I C 1.855 177.996 176.117 0.040 0.000 1.160 310 I CA 0.985 62.314 61.300 0.048 0.000 1.445 310 I CB 0.014 38.068 38.000 0.090 0.000 1.086 310 I HN 0.122 nan 8.210 nan 0.000 0.433 311 L N -0.234 121.034 121.223 0.075 0.000 2.270 311 L HA -0.046 4.294 4.340 0.000 0.000 0.210 311 L C 2.273 179.114 176.870 -0.047 0.000 1.104 311 L CA 0.798 55.669 54.840 0.051 0.000 0.804 311 L CB -0.078 42.065 42.059 0.140 0.000 0.937 311 L HN 0.153 nan 8.230 nan 0.000 0.450 312 I N -1.197 119.313 120.570 -0.100 0.000 2.286 312 I HA -0.197 3.973 4.170 0.000 0.000 0.245 312 I C 2.654 178.528 176.117 -0.404 0.000 1.104 312 I CA 0.610 61.732 61.300 -0.296 0.000 1.397 312 I CB -0.269 37.571 38.000 -0.268 0.000 1.072 312 I HN 0.174 nan 8.210 nan 0.000 0.417 313 R N 0.862 121.219 120.500 -0.238 0.000 2.112 313 R HA -0.179 4.161 4.340 0.000 0.000 0.242 313 R C -0.502 175.690 176.300 -0.180 0.000 1.137 313 R CA 1.829 57.806 56.100 -0.205 0.000 0.944 313 R CB -2.011 28.216 30.300 -0.121 0.000 0.857 313 R HN 0.312 nan 8.270 nan 0.000 0.435 314 P HA 0.005 nan 4.420 nan 0.000 0.245 314 P C 0.866 178.118 177.300 -0.080 0.000 1.212 314 P CA 0.388 63.437 63.100 -0.085 0.000 0.774 314 P CB 0.210 31.878 31.700 -0.053 0.000 0.999 315 L N -1.180 119.958 121.223 -0.143 0.000 2.116 315 L HA 0.058 4.398 4.340 0.000 0.000 0.200 315 L C 1.504 178.389 176.870 0.025 0.000 1.084 315 L CA 1.959 56.762 54.840 -0.063 0.000 0.766 315 L CB -1.480 40.537 42.059 -0.070 0.000 0.930 315 L HN 0.157 nan 8.230 nan 0.000 0.453 316 Y N -5.114 115.174 120.300 -0.020 0.000 2.954 316 Y HA 0.497 5.047 4.550 0.000 0.000 0.267 316 Y C 1.148 177.024 175.900 -0.040 0.000 1.093 316 Y CA 0.163 58.249 58.100 -0.023 0.000 1.257 316 Y CB -0.062 38.390 38.460 -0.013 0.000 1.317 316 Y HN 0.019 nan 8.280 nan 0.000 0.587 317 S N 0.738 116.301 115.700 -0.228 0.000 1.637 317 S HA -0.348 4.123 4.470 0.000 0.000 0.232 317 S C -0.021 174.470 174.600 -0.181 0.000 0.808 317 S CA 2.257 60.336 58.200 -0.202 0.000 1.437 317 S CB -1.423 61.672 63.200 -0.174 0.000 1.838 317 S HN 0.982 nan 8.310 nan 0.000 0.525 318 N N 0.639 119.351 118.700 0.020 0.000 2.859 318 N HA 0.656 5.396 4.740 0.000 0.000 0.250 318 N C -3.588 172.121 175.510 0.333 0.000 1.341 318 N CA -1.468 51.655 53.050 0.121 0.000 0.881 318 N CB 1.252 39.742 38.487 0.006 0.000 1.516 318 N HN 0.250 nan 8.380 nan 0.000 0.503 319 P HA 0.522 nan 4.420 nan 0.000 0.283 319 P C -2.789 174.531 177.300 0.034 0.000 1.278 319 P CA -1.560 61.619 63.100 0.130 0.000 0.834 319 P CB 0.343 32.105 31.700 0.105 0.000 1.150 320 P HA 0.119 nan 4.420 nan 0.000 0.275 320 P C 0.476 177.719 177.300 -0.095 0.000 1.227 320 P CA -0.303 62.762 63.100 -0.058 0.000 0.781 320 P CB 0.870 32.517 31.700 -0.089 0.000 0.906 321 L N 3.534 124.714 121.223 -0.072 0.000 2.127 321 L HA -0.019 4.321 4.340 0.000 0.000 0.203 321 L C 2.144 178.937 176.870 -0.128 0.000 1.080 321 L CA 1.763 56.551 54.840 -0.086 0.000 0.768 321 L CB -1.446 40.585 42.059 -0.046 0.000 0.924 321 L HN 0.333 nan 8.230 nan 0.000 0.444 322 N N -0.642 117.990 118.700 -0.113 0.000 2.058 322 N HA -0.143 4.597 4.740 0.000 0.000 0.191 322 N C 1.893 177.310 175.510 -0.154 0.000 1.037 322 N CA 1.755 54.738 53.050 -0.112 0.000 0.848 322 N CB -0.561 37.875 38.487 -0.085 0.000 1.021 322 N HN 0.347 nan 8.380 nan 0.000 0.422 323 G N -0.339 108.351 108.800 -0.184 0.000 2.418 323 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 323 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 323 G C 1.569 176.243 174.900 -0.377 0.000 1.158 323 G CA 1.006 45.960 45.100 -0.243 0.000 0.771 323 G HN 0.512 nan 8.290 nan 0.000 0.545 324 A N 0.737 123.272 122.820 -0.474 0.000 1.940 324 A HA -0.038 4.282 4.320 0.000 0.000 0.219 324 A C 2.441 179.800 177.584 -0.374 0.000 1.176 324 A CA 1.723 53.334 52.037 -0.711 0.000 0.631 324 A CB -0.395 18.195 19.000 -0.683 0.000 0.814 324 A HN 0.374 nan 8.150 nan 0.000 0.446 325 R N -0.640 119.721 120.500 -0.231 0.000 2.073 325 R HA -0.055 4.286 4.340 0.000 0.000 0.234 325 R C 2.025 178.240 176.300 -0.142 0.000 1.134 325 R CA 1.655 57.672 56.100 -0.139 0.000 0.952 325 R CB -0.510 29.728 30.300 -0.103 0.000 0.850 325 R HN 0.581 nan 8.270 nan 0.000 0.433 326 I N 0.527 120.994 120.570 -0.171 0.000 2.208 326 I HA -0.299 3.871 4.170 0.000 0.000 0.245 326 I C 2.588 178.579 176.117 -0.209 0.000 1.097 326 I CA 1.429 62.629 61.300 -0.168 0.000 1.363 326 I CB -0.372 37.531 38.000 -0.163 0.000 1.051 326 I HN 0.227 nan 8.210 nan 0.000 0.413 327 A N 0.583 123.242 122.820 -0.269 0.000 1.872 327 A HA -0.079 4.242 4.320 0.000 0.000 0.214 327 A C 2.568 180.046 177.584 -0.176 0.000 1.187 327 A CA 1.569 53.419 52.037 -0.311 0.000 0.614 327 A CB -0.918 17.813 19.000 -0.448 0.000 0.826 327 A HN 0.399 nan 8.150 nan 0.000 0.442 328 A N -0.676 122.122 122.820 -0.037 0.000 1.892 328 A HA -0.158 4.162 4.320 0.000 0.000 0.218 328 A C 2.315 179.862 177.584 -0.061 0.000 1.188 328 A CA 2.553 54.589 52.037 -0.001 0.000 0.631 328 A CB -1.465 17.566 19.000 0.051 0.000 0.822 328 A HN 0.445 nan 8.150 nan 0.000 0.447 329 T N 0.402 114.909 114.554 -0.079 0.000 2.652 329 T HA -0.155 4.195 4.350 0.000 0.000 0.267 329 T C 1.819 176.470 174.700 -0.082 0.000 1.039 329 T CA 1.678 63.735 62.100 -0.071 0.000 1.153 329 T CB -0.479 68.346 68.868 -0.072 0.000 0.863 329 T HN 0.443 nan 8.240 nan 0.000 0.428 330 I N 0.679 121.167 120.570 -0.137 0.000 2.163 330 I HA -0.160 4.010 4.170 0.000 0.000 0.243 330 I C 2.322 178.368 176.117 -0.117 0.000 1.085 330 I CA 1.356 62.564 61.300 -0.153 0.000 1.347 330 I CB -0.441 37.369 38.000 -0.317 0.000 1.044 330 I HN 0.189 nan 8.210 nan 0.000 0.408 331 L N 0.120 121.244 121.223 -0.164 0.000 2.093 331 L HA -0.153 4.187 4.340 0.000 0.000 0.208 331 L C 2.369 179.224 176.870 -0.025 0.000 1.085 331 L CA 1.765 56.550 54.840 -0.091 0.000 0.755 331 L CB -0.801 41.186 42.059 -0.119 0.000 0.904 331 L HN 0.427 nan 8.230 nan 0.000 0.435 332 T N -4.714 109.819 114.554 -0.034 0.000 3.163 332 T HA 0.156 4.506 4.350 0.000 0.000 0.252 332 T C 0.508 175.207 174.700 -0.003 0.000 1.056 332 T CA -0.332 61.760 62.100 -0.014 0.000 0.947 332 T CB 0.006 68.864 68.868 -0.017 0.000 1.016 332 T HN 0.045 nan 8.240 nan 0.000 0.554 333 S N 2.824 118.525 115.700 0.003 0.000 2.456 333 S HA 0.417 4.888 4.470 0.000 0.000 0.316 333 S C -2.087 172.532 174.600 0.033 0.000 1.089 333 S CA -1.192 57.016 58.200 0.013 0.000 1.101 333 S CB 1.943 65.148 63.200 0.009 0.000 0.995 333 S HN 0.018 nan 8.310 nan 0.000 0.468 334 P HA -0.136 nan 4.420 nan 0.000 0.216 334 P C 0.244 177.574 177.300 0.051 0.000 1.150 334 P CA 1.285 64.410 63.100 0.041 0.000 0.843 334 P CB 0.092 31.809 31.700 0.028 0.000 0.787 335 D N -0.995 119.431 120.400 0.043 0.000 2.103 335 D HA -0.082 4.558 4.640 0.000 0.000 0.199 335 D C 1.965 178.305 176.300 0.067 0.000 0.978 335 D CA 0.816 54.844 54.000 0.047 0.000 0.829 335 D CB -0.889 39.931 40.800 0.034 0.000 0.981 335 D HN 0.083 nan 8.370 nan 0.000 0.464 336 L N 0.344 121.605 121.223 0.064 0.000 2.046 336 L HA -0.130 4.211 4.340 0.000 0.000 0.208 336 L C 2.593 179.556 176.870 0.155 0.000 1.077 336 L CA 0.995 55.885 54.840 0.083 0.000 0.747 336 L CB -0.299 41.784 42.059 0.039 0.000 0.896 336 L HN 0.025 nan 8.230 nan 0.000 0.432 337 R N 0.663 121.255 120.500 0.153 0.000 2.073 337 R HA -0.230 4.110 4.340 0.000 0.000 0.234 337 R C 2.388 178.842 176.300 0.257 0.000 1.134 337 R CA 1.834 58.093 56.100 0.265 0.000 0.952 337 R CB -0.112 30.305 30.300 0.195 0.000 0.850 337 R HN 0.214 nan 8.270 nan 0.000 0.433 338 K N 0.343 120.829 120.400 0.142 0.000 2.057 338 K HA -0.237 4.083 4.320 0.000 0.000 0.207 338 K C 2.157 178.805 176.600 0.080 0.000 1.049 338 K CA 1.794 58.132 56.287 0.085 0.000 0.931 338 K CB -0.060 32.473 32.500 0.055 0.000 0.714 338 K HN 0.251 nan 8.250 nan 0.000 0.440 339 Q N -0.471 119.396 119.800 0.113 0.000 2.016 339 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 339 Q C 1.905 177.995 176.000 0.150 0.000 0.978 339 Q CA 1.738 57.607 55.803 0.110 0.000 0.833 339 Q CB -0.334 28.470 28.738 0.109 0.000 0.895 339 Q HN 0.516 nan 8.270 nan 0.000 0.427 340 W N 1.370 122.686 121.300 0.028 0.000 2.318 340 W HA -0.242 4.418 4.660 0.000 0.000 0.313 340 W C 1.557 178.099 176.519 0.039 0.000 1.221 340 W CA 1.673 59.039 57.345 0.035 0.000 1.266 340 W CB -0.561 28.920 29.460 0.035 0.000 1.150 340 W HN 0.182 nan 8.180 nan 0.000 0.496 341 L N 0.295 121.384 121.223 -0.224 0.000 2.131 341 L HA -0.257 4.083 4.340 0.000 0.000 0.210 341 L C 2.579 179.286 176.870 -0.273 0.000 1.092 341 L CA 1.645 56.222 54.840 -0.438 0.000 0.759 341 L CB -0.814 41.097 42.059 -0.246 0.000 0.903 341 L HN 0.152 nan 8.230 nan 0.000 0.435 342 Q N -0.356 119.368 119.800 -0.127 0.000 2.123 342 Q HA -0.188 4.152 4.340 0.000 0.000 0.199 342 Q C 2.065 178.019 176.000 -0.076 0.000 0.966 342 Q CA 1.201 56.956 55.803 -0.081 0.000 0.845 342 Q CB 0.035 28.759 28.738 -0.024 0.000 0.907 342 Q HN 0.480 nan 8.270 nan 0.000 0.439 343 E N -0.135 120.041 120.200 -0.040 0.000 2.077 343 E HA -0.177 4.173 4.350 0.000 0.000 0.193 343 E C 2.017 178.586 176.600 -0.051 0.000 0.989 343 E CA 1.462 57.883 56.400 0.036 0.000 0.800 343 E CB 0.048 29.847 29.700 0.165 0.000 0.746 343 E HN 0.126 nan 8.360 nan 0.000 0.452 344 V N 1.341 121.126 119.914 -0.216 0.000 2.295 344 V HA -0.278 3.842 4.120 0.000 0.000 0.246 344 V C 2.292 178.253 176.094 -0.222 0.000 1.049 344 V CA 1.770 63.928 62.300 -0.236 0.000 1.024 344 V CB -0.467 31.098 31.823 -0.429 0.000 0.648 344 V HN 0.184 nan 8.190 nan 0.000 0.447 345 K N 0.268 120.540 120.400 -0.214 0.000 2.074 345 K HA -0.199 4.122 4.320 0.000 0.000 0.209 345 K C 2.209 178.714 176.600 -0.159 0.000 1.048 345 K CA 1.686 57.869 56.287 -0.174 0.000 0.926 345 K CB -0.676 31.739 32.500 -0.141 0.000 0.713 345 K HN 0.545 nan 8.250 nan 0.000 0.444 346 G N 1.057 109.776 108.800 -0.134 0.000 2.446 346 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 346 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 346 G C 1.460 176.258 174.900 -0.169 0.000 1.168 346 G CA 1.072 46.099 45.100 -0.122 0.000 0.771 346 G HN 0.211 nan 8.290 nan 0.000 0.551 347 M N 0.732 120.175 119.600 -0.261 0.000 2.086 347 M HA -0.010 4.471 4.480 0.000 0.000 0.261 347 M C 3.112 179.179 176.300 -0.389 0.000 1.067 347 M CA 1.478 56.511 55.300 -0.446 0.000 1.116 347 M CB -0.397 31.781 32.600 -0.703 0.000 1.348 347 M HN 0.314 nan 8.290 nan 0.000 0.407 348 A N 0.525 123.090 122.820 -0.425 0.000 1.902 348 A HA -0.188 4.132 4.320 0.000 0.000 0.217 348 A C 1.729 179.170 177.584 -0.238 0.000 1.181 348 A CA 2.002 53.794 52.037 -0.408 0.000 0.623 348 A CB -0.699 18.106 19.000 -0.326 0.000 0.818 348 A HN 0.437 nan 8.150 nan 0.000 0.443 349 D N -0.974 119.320 120.400 -0.177 0.000 2.183 349 D HA -0.093 4.547 4.640 0.000 0.000 0.203 349 D C 2.060 178.306 176.300 -0.090 0.000 0.969 349 D CA 0.809 54.738 54.000 -0.118 0.000 0.842 349 D CB -0.344 40.398 40.800 -0.095 0.000 0.957 349 D HN 0.453 nan 8.370 nan 0.000 0.484 350 R N 0.518 120.975 120.500 -0.073 0.000 2.091 350 R HA -0.137 4.203 4.340 0.000 0.000 0.238 350 R C 2.130 178.412 176.300 -0.030 0.000 1.136 350 R CA 0.885 56.971 56.100 -0.023 0.000 0.959 350 R CB -0.082 30.248 30.300 0.049 0.000 0.856 350 R HN 0.080 nan 8.270 nan 0.000 0.437 351 I N 1.061 121.603 120.570 -0.047 0.000 2.163 351 I HA -0.289 3.881 4.170 0.000 0.000 0.243 351 I C 2.368 178.441 176.117 -0.074 0.000 1.085 351 I CA 1.417 62.676 61.300 -0.069 0.000 1.347 351 I CB -1.007 36.913 38.000 -0.132 0.000 1.044 351 I HN 0.251 nan 8.210 nan 0.000 0.408 352 I N 0.021 120.538 120.570 -0.088 0.000 2.226 352 I HA -0.303 3.867 4.170 0.000 0.000 0.245 352 I C 2.792 178.877 176.117 -0.053 0.000 1.100 352 I CA 1.384 62.643 61.300 -0.068 0.000 1.374 352 I CB -0.390 37.566 38.000 -0.074 0.000 1.057 352 I HN 0.201 nan 8.210 nan 0.000 0.413 353 S N 0.681 116.349 115.700 -0.053 0.000 2.359 353 S HA -0.191 4.279 4.470 0.000 0.000 0.224 353 S C 2.168 176.742 174.600 -0.043 0.000 1.035 353 S CA 1.353 59.526 58.200 -0.045 0.000 1.018 353 S CB -0.032 63.142 63.200 -0.042 0.000 0.876 353 S HN 0.219 nan 8.310 nan 0.000 0.448 354 M N 1.286 120.860 119.600 -0.044 0.000 2.108 354 M HA -0.048 4.433 4.480 0.000 0.000 0.261 354 M C 2.171 178.442 176.300 -0.048 0.000 1.066 354 M CA 1.461 56.734 55.300 -0.045 0.000 1.107 354 M CB -1.535 31.038 32.600 -0.045 0.000 1.356 354 M HN 0.361 nan 8.290 nan 0.000 0.406 355 R N -0.703 119.771 120.500 -0.043 0.000 2.105 355 R HA -0.118 4.222 4.340 0.000 0.000 0.239 355 R C 2.184 178.457 176.300 -0.045 0.000 1.135 355 R CA 1.863 57.940 56.100 -0.038 0.000 0.967 355 R CB -0.703 29.583 30.300 -0.023 0.000 0.861 355 R HN 0.421 nan 8.270 nan 0.000 0.442 356 T N 0.896 115.425 114.554 -0.042 0.000 2.809 356 T HA -0.087 4.263 4.350 0.000 0.000 0.260 356 T C 1.797 176.470 174.700 -0.046 0.000 1.039 356 T CA 0.929 63.007 62.100 -0.038 0.000 1.141 356 T CB -0.046 68.802 68.868 -0.033 0.000 0.869 356 T HN 0.318 nan 8.240 nan 0.000 0.437 357 Q N 0.418 120.189 119.800 -0.048 0.000 2.226 357 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 357 Q C 2.247 178.203 176.000 -0.074 0.000 0.975 357 Q CA 0.798 56.570 55.803 -0.052 0.000 0.866 357 Q CB -0.309 28.403 28.738 -0.043 0.000 0.915 357 Q HN 0.286 nan 8.270 nan 0.000 0.440 358 L N 0.117 121.287 121.223 -0.089 0.000 2.027 358 L HA -0.134 4.206 4.340 0.000 0.000 0.206 358 L C 2.085 178.844 176.870 -0.186 0.000 1.074 358 L CA 1.481 56.236 54.840 -0.141 0.000 0.745 358 L CB -0.557 41.413 42.059 -0.149 0.000 0.898 358 L HN -0.030 nan 8.230 nan 0.000 0.433 359 V N -0.997 118.834 119.914 -0.138 0.000 2.343 359 V HA -0.282 3.839 4.120 0.000 0.000 0.247 359 V C 2.781 178.827 176.094 -0.079 0.000 1.051 359 V CA 1.827 64.063 62.300 -0.107 0.000 1.036 359 V CB -0.832 30.976 31.823 -0.025 0.000 0.654 359 V HN 0.628 nan 8.190 nan 0.000 0.451 360 S N 0.271 115.932 115.700 -0.064 0.000 2.356 360 S HA -0.251 4.219 4.470 0.000 0.000 0.223 360 S C 1.810 176.372 174.600 -0.064 0.000 1.032 360 S CA 2.378 60.549 58.200 -0.048 0.000 1.005 360 S CB -0.545 62.630 63.200 -0.041 0.000 0.867 360 S HN 0.763 nan 8.310 nan 0.000 0.449 361 N N 0.492 119.141 118.700 -0.086 0.000 2.244 361 N HA 0.040 4.781 4.740 0.000 0.000 0.183 361 N C 1.724 177.158 175.510 -0.127 0.000 1.016 361 N CA 1.127 54.123 53.050 -0.090 0.000 0.866 361 N CB -0.228 38.209 38.487 -0.083 0.000 0.980 361 N HN 0.312 nan 8.380 nan 0.000 0.430 362 L N 1.298 122.408 121.223 -0.189 0.000 2.042 362 L HA -0.196 4.144 4.340 0.000 0.000 0.210 362 L C 2.190 178.986 176.870 -0.124 0.000 1.076 362 L CA 1.236 55.937 54.840 -0.231 0.000 0.749 362 L CB -0.298 41.465 42.059 -0.493 0.000 0.893 362 L HN 0.171 nan 8.230 nan 0.000 0.432 363 K N 0.306 120.673 120.400 -0.056 0.000 2.026 363 K HA -0.181 4.139 4.320 0.000 0.000 0.208 363 K C 2.102 178.663 176.600 -0.065 0.000 1.048 363 K CA 1.324 57.596 56.287 -0.025 0.000 0.929 363 K CB -0.248 32.256 32.500 0.006 0.000 0.713 363 K HN 0.295 nan 8.250 nan 0.000 0.439 364 K N 1.193 121.554 120.400 -0.065 0.000 2.152 364 K HA -0.128 4.192 4.320 0.000 0.000 0.206 364 K C 1.848 178.397 176.600 -0.084 0.000 1.048 364 K CA 1.100 57.352 56.287 -0.059 0.000 0.933 364 K CB 0.032 32.507 32.500 -0.042 0.000 0.721 364 K HN 0.167 nan 8.250 nan 0.000 0.447 365 E N -0.391 119.724 120.200 -0.142 0.000 2.418 365 E HA -0.071 4.279 4.350 0.000 0.000 0.197 365 E C 1.054 177.423 176.600 -0.385 0.000 1.026 365 E CA 0.911 57.180 56.400 -0.219 0.000 0.862 365 E CB 0.240 29.788 29.700 -0.254 0.000 0.799 365 E HN 0.546 nan 8.360 nan 0.000 0.518 366 G N 1.920 110.549 108.800 -0.286 0.000 2.132 366 G HA2 -0.267 3.693 3.960 0.000 0.000 0.234 366 G HA3 -0.267 3.693 3.960 0.000 0.000 0.234 366 G C 0.339 175.103 174.900 -0.226 0.000 0.989 366 G CA 0.516 45.496 45.100 -0.201 0.000 0.676 366 G HN 0.287 nan 8.290 nan 0.000 0.522 367 S N 0.081 115.592 115.700 -0.315 0.000 2.562 367 S HA 0.504 4.974 4.470 0.000 0.000 0.281 367 S C 1.597 176.245 174.600 0.081 0.000 1.333 367 S CA 0.888 59.109 58.200 0.036 0.000 1.052 367 S CB 0.757 64.138 63.200 0.302 0.000 0.884 367 S HN 1.471 nan 8.310 nan 0.000 0.506 368 S N 3.010 118.722 115.700 0.019 0.000 2.554 368 S HA 0.251 4.721 4.470 0.000 0.000 0.226 368 S C 0.052 174.549 174.600 -0.171 0.000 0.980 368 S CA -0.403 57.751 58.200 -0.078 0.000 0.939 368 S CB -0.322 62.806 63.200 -0.120 0.000 0.832 368 S HN 0.820 nan 8.310 nan 0.000 0.486 369 H N 2.183 121.241 119.070 -0.020 0.000 2.551 369 H HA 0.418 4.974 4.556 0.000 0.000 0.358 369 H C 0.242 175.324 175.328 -0.409 0.000 1.151 369 H CA -0.369 55.499 56.048 -0.301 0.000 1.374 369 H CB 0.387 29.785 29.762 -0.606 0.000 1.473 369 H HN 0.144 nan 8.280 nan 0.000 0.574 370 N N 2.009 120.572 118.700 -0.229 0.000 2.431 370 N HA -0.051 4.689 4.740 0.000 0.000 0.265 370 N C -0.792 174.541 175.510 -0.295 0.000 1.184 370 N CA -0.003 52.950 53.050 -0.162 0.000 0.943 370 N CB 0.265 38.721 38.487 -0.052 0.000 1.080 370 N HN 0.590 nan 8.380 nan 0.000 0.477 371 W N 1.783 123.097 121.300 0.023 0.000 2.991 371 W HA 0.166 4.827 4.660 0.001 0.000 0.391 371 W C 1.755 178.101 176.519 -0.287 0.000 1.054 371 W CA -0.431 56.803 57.345 -0.185 0.000 1.856 371 W CB 0.274 29.648 29.460 -0.142 0.000 1.132 371 W HN 0.652 nan 8.180 nan 0.000 0.601 372 Q N 0.659 120.496 119.800 0.061 0.000 2.234 372 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 372 Q C 1.930 177.961 176.000 0.052 0.000 0.980 372 Q CA 2.002 57.835 55.803 0.050 0.000 0.869 372 Q CB -1.109 27.666 28.738 0.062 0.000 0.912 372 Q HN 0.504 nan 8.270 nan 0.000 0.436 373 H N 1.063 120.208 119.070 0.125 0.000 2.394 373 H HA -0.167 4.389 4.556 0.000 0.000 0.297 373 H C 1.875 177.304 175.328 0.169 0.000 1.113 373 H CA 1.586 57.717 56.048 0.140 0.000 1.277 373 H CB -0.742 29.113 29.762 0.155 0.000 1.370 373 H HN 0.377 nan 8.280 nan 0.000 0.506 374 I N 1.820 122.320 120.570 -0.116 0.000 2.361 374 I HA -0.204 3.967 4.170 0.000 0.000 0.251 374 I C 2.356 178.496 176.117 0.037 0.000 1.133 374 I CA 1.912 63.217 61.300 0.008 0.000 1.413 374 I CB -0.224 37.745 38.000 -0.052 0.000 1.073 374 I HN 0.474 nan 8.210 nan 0.000 0.424 375 T N -4.134 110.435 114.554 0.025 0.000 3.037 375 T HA 0.054 4.405 4.350 0.000 0.000 0.251 375 T C 1.380 176.102 174.700 0.035 0.000 1.079 375 T CA 0.078 62.191 62.100 0.021 0.000 1.067 375 T CB -0.049 68.824 68.868 0.007 0.000 0.948 375 T HN 0.102 nan 8.240 nan 0.000 0.496 376 D N 1.805 122.242 120.400 0.062 0.000 2.149 376 D HA 0.034 4.674 4.640 0.000 0.000 0.201 376 D C 1.114 177.456 176.300 0.070 0.000 0.972 376 D CA 0.767 54.803 54.000 0.061 0.000 0.835 376 D CB -0.163 40.684 40.800 0.078 0.000 0.966 376 D HN 0.561 nan 8.370 nan 0.000 0.476 377 Q N -0.047 119.819 119.800 0.111 0.000 2.492 377 Q HA 0.411 4.751 4.340 0.000 0.000 0.238 377 Q C -0.155 175.895 176.000 0.083 0.000 1.045 377 Q CA 0.295 56.171 55.803 0.122 0.000 0.934 377 Q CB 1.379 30.228 28.738 0.185 0.000 1.276 377 Q HN 0.113 nan 8.270 nan 0.000 0.521 378 I N 0.237 120.858 120.570 0.086 0.000 2.582 378 I HA 0.600 4.770 4.170 0.000 0.000 0.292 378 I C 0.196 176.334 176.117 0.035 0.000 1.066 378 I CA -0.304 61.025 61.300 0.050 0.000 1.053 378 I CB 2.079 40.116 38.000 0.063 0.000 1.241 378 I HN 0.829 nan 8.210 nan 0.000 0.421 379 G N 4.917 113.699 108.800 -0.030 0.000 2.526 379 G HA2 -0.182 3.779 3.960 0.000 0.000 0.250 379 G HA3 -0.182 3.779 3.960 0.000 0.000 0.250 379 G C 0.074 174.917 174.900 -0.095 0.000 1.289 379 G CA -0.065 44.983 45.100 -0.086 0.000 0.947 379 G HN 0.837 nan 8.290 nan 0.000 0.517 380 M N -1.467 118.039 119.600 -0.158 0.000 2.495 380 M HA 0.630 5.110 4.480 0.000 0.000 0.237 380 M C -0.150 175.880 176.300 -0.449 0.000 1.131 380 M CA 0.470 55.621 55.300 -0.248 0.000 1.032 380 M CB 0.203 32.711 32.600 -0.152 0.000 1.513 380 M HN 0.207 nan 8.290 nan 0.000 0.488 381 F N 0.918 120.903 119.950 0.058 0.000 2.480 381 F HA 0.584 5.111 4.527 0.000 0.000 0.329 381 F C -0.308 175.577 175.800 0.141 0.000 1.091 381 F CA -1.672 56.391 58.000 0.104 0.000 0.972 381 F CB 1.685 40.746 39.000 0.101 0.000 1.150 381 F HN 0.106 nan 8.300 nan 0.000 0.467 382 C N 4.886 124.427 119.300 0.401 0.000 2.505 382 C HA 0.588 5.048 4.460 0.000 0.000 0.342 382 C C -1.122 174.147 174.990 0.465 0.000 1.121 382 C CA -0.967 58.263 59.018 0.353 0.000 1.306 382 C CB -0.759 27.125 27.740 0.239 0.000 1.897 382 C HN 0.611 nan 8.230 nan 0.000 0.446 383 F N 5.522 125.583 119.950 0.185 0.000 2.434 383 F HA 0.254 4.781 4.527 0.001 0.000 0.358 383 F C 2.006 177.965 175.800 0.264 0.000 1.136 383 F CA 0.378 58.455 58.000 0.128 0.000 1.157 383 F CB 1.236 40.190 39.000 -0.078 0.000 1.167 383 F HN 0.821 nan 8.300 nan 0.000 0.539 384 T N -0.303 114.408 114.554 0.262 0.000 2.904 384 T HA 0.134 4.484 4.350 0.000 0.000 0.267 384 T C 1.770 176.734 174.700 0.440 0.000 1.059 384 T CA 0.949 63.277 62.100 0.380 0.000 1.137 384 T CB -0.311 68.692 68.868 0.225 0.000 0.879 384 T HN 0.934 nan 8.240 nan 0.000 0.467 385 G N 0.952 109.853 108.800 0.168 0.000 2.195 385 G HA2 -0.167 3.793 3.960 0.000 0.000 0.224 385 G HA3 -0.167 3.793 3.960 0.000 0.000 0.224 385 G C -0.034 174.876 174.900 0.017 0.000 0.990 385 G CA -0.101 45.034 45.100 0.059 0.000 0.639 385 G HN 0.627 nan 8.290 nan 0.000 0.514 386 L N 0.973 122.220 121.223 0.040 0.000 2.456 386 L HA 0.403 4.743 4.340 0.000 0.000 0.272 386 L C 1.009 177.853 176.870 -0.043 0.000 1.189 386 L CA -0.079 54.767 54.840 0.010 0.000 0.846 386 L CB 0.553 42.625 42.059 0.022 0.000 1.111 386 L HN 0.074 nan 8.230 nan 0.000 0.475 387 K N 3.235 123.615 120.400 -0.033 0.000 2.098 387 K HA 0.212 4.533 4.320 0.000 0.000 0.257 387 K C -1.605 174.975 176.600 -0.034 0.000 0.999 387 K CA -1.471 54.794 56.287 -0.035 0.000 0.924 387 K CB 0.737 33.223 32.500 -0.024 0.000 1.028 387 K HN 0.210 nan 8.250 nan 0.000 0.466 388 P HA -0.249 nan 4.420 nan 0.000 0.218 388 P C 0.211 177.503 177.300 -0.014 0.000 1.154 388 P CA 1.577 64.662 63.100 -0.024 0.000 0.872 388 P CB 0.241 31.932 31.700 -0.016 0.000 0.790 389 E N -0.602 119.592 120.200 -0.010 0.000 2.106 389 E HA -0.186 4.164 4.350 0.000 0.000 0.192 389 E C 2.125 178.724 176.600 -0.001 0.000 0.984 389 E CA 1.124 57.522 56.400 -0.003 0.000 0.806 389 E CB -0.865 28.834 29.700 -0.001 0.000 0.750 389 E HN 0.429 nan 8.360 nan 0.000 0.458 390 Q N 0.310 120.107 119.800 -0.006 0.000 2.079 390 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 390 Q C 2.306 178.300 176.000 -0.010 0.000 0.974 390 Q CA 1.336 57.136 55.803 -0.005 0.000 0.840 390 Q CB -0.122 28.611 28.738 -0.008 0.000 0.898 390 Q HN 0.151 nan 8.270 nan 0.000 0.430 391 V N 1.236 121.139 119.914 -0.018 0.000 2.287 391 V HA -0.292 3.829 4.120 0.000 0.000 0.248 391 V C 1.944 178.028 176.094 -0.018 0.000 1.053 391 V CA 2.118 64.404 62.300 -0.022 0.000 1.027 391 V CB -0.556 31.250 31.823 -0.028 0.000 0.646 391 V HN 0.318 nan 8.190 nan 0.000 0.447 392 E N 0.010 120.204 120.200 -0.010 0.000 2.049 392 E HA -0.246 4.104 4.350 0.000 0.000 0.198 392 E C 2.454 179.054 176.600 -0.000 0.000 1.007 392 E CA 1.782 58.178 56.400 -0.007 0.000 0.809 392 E CB -0.234 29.466 29.700 0.000 0.000 0.749 392 E HN 0.511 nan 8.360 nan 0.000 0.450 393 R N 0.057 120.569 120.500 0.020 0.000 2.091 393 R HA -0.150 4.191 4.340 0.000 0.000 0.238 393 R C 2.553 178.926 176.300 0.121 0.000 1.136 393 R CA 1.260 57.395 56.100 0.059 0.000 0.959 393 R CB -0.563 29.782 30.300 0.076 0.000 0.856 393 R HN 0.216 nan 8.270 nan 0.000 0.437 394 L N 0.136 121.408 121.223 0.082 0.000 2.042 394 L HA -0.209 4.131 4.340 0.000 0.000 0.210 394 L C 2.418 179.305 176.870 0.028 0.000 1.076 394 L CA 1.519 56.414 54.840 0.092 0.000 0.749 394 L CB -0.650 41.393 42.059 -0.026 0.000 0.893 394 L HN 0.262 nan 8.230 nan 0.000 0.432 395 T N -0.838 113.663 114.554 -0.088 0.000 2.668 395 T HA -0.194 4.156 4.350 0.000 0.000 0.262 395 T C 1.970 176.561 174.700 -0.181 0.000 1.045 395 T CA 1.313 63.247 62.100 -0.277 0.000 1.152 395 T CB -0.054 68.650 68.868 -0.273 0.000 0.864 395 T HN 0.103 nan 8.240 nan 0.000 0.419 396 K N 0.964 121.320 120.400 -0.074 0.000 2.026 396 K HA -0.056 4.265 4.320 0.000 0.000 0.208 396 K C 2.238 178.799 176.600 -0.065 0.000 1.048 396 K CA 1.348 57.606 56.287 -0.049 0.000 0.929 396 K CB 0.019 32.502 32.500 -0.028 0.000 0.713 396 K HN 0.469 nan 8.250 nan 0.000 0.439 397 E N -1.941 118.214 120.200 -0.074 0.000 2.431 397 E HA 0.050 4.400 4.350 0.000 0.000 0.200 397 E C 0.682 176.995 176.600 -0.479 0.000 0.995 397 E CA 0.335 56.572 56.400 -0.272 0.000 0.915 397 E CB 0.366 29.854 29.700 -0.353 0.000 0.930 397 E HN 0.210 nan 8.360 nan 0.000 0.496 398 F N 0.014 119.969 119.950 0.008 0.000 2.767 398 F HA 0.217 4.745 4.527 0.001 0.000 0.323 398 F C 0.598 176.491 175.800 0.155 0.000 1.091 398 F CA -0.166 57.891 58.000 0.094 0.000 1.192 398 F CB 0.941 39.929 39.000 -0.020 0.000 1.056 398 F HN -0.292 nan 8.300 nan 0.000 0.571 399 S N 0.698 116.480 115.700 0.137 0.000 3.641 399 S HA -0.139 4.331 4.470 0.000 0.000 0.346 399 S C -0.135 174.551 174.600 0.143 0.000 1.074 399 S CA 0.232 58.478 58.200 0.077 0.000 1.026 399 S CB -1.861 61.495 63.200 0.260 0.000 0.908 399 S HN 0.041 nan 8.310 nan 0.000 0.479 400 V N 2.111 122.054 119.914 0.048 0.000 2.350 400 V HA 0.387 4.507 4.120 0.000 0.000 0.276 400 V C -0.173 175.888 176.094 -0.056 0.000 1.028 400 V CA -0.352 62.016 62.300 0.114 0.000 0.860 400 V CB 0.544 32.421 31.823 0.090 0.000 0.990 400 V HN 0.410 nan 8.190 nan 0.000 0.453 401 Y N 6.589 126.982 120.300 0.155 0.000 2.335 401 Y HA 0.746 5.296 4.550 0.000 0.000 0.339 401 Y C 0.371 176.309 175.900 0.063 0.000 0.987 401 Y CA -0.535 57.640 58.100 0.125 0.000 1.140 401 Y CB 1.446 40.019 38.460 0.189 0.000 1.173 401 Y HN 0.717 nan 8.280 nan 0.000 0.486 402 M N 0.062 119.758 119.600 0.160 0.000 2.773 402 M HA 0.611 5.092 4.480 0.000 0.000 0.270 402 M C -0.837 175.511 176.300 0.081 0.000 1.238 402 M CA -1.121 54.242 55.300 0.106 0.000 0.832 402 M CB 1.873 34.510 32.600 0.060 0.000 1.672 402 M HN 0.407 nan 8.290 nan 0.000 0.480 403 T N -1.103 113.487 114.554 0.059 0.000 2.898 403 T HA 0.358 4.708 4.350 0.000 0.000 0.301 403 T C 0.717 175.409 174.700 -0.013 0.000 1.049 403 T CA -0.760 61.358 62.100 0.031 0.000 1.095 403 T CB 0.772 69.658 68.868 0.029 0.000 0.976 403 T HN 0.721 nan 8.240 nan 0.000 0.539 404 K N 1.176 121.566 120.400 -0.016 0.000 2.362 404 K HA -0.073 4.247 4.320 0.000 0.000 0.200 404 K C 1.450 177.995 176.600 -0.091 0.000 1.046 404 K CA 0.980 57.243 56.287 -0.039 0.000 0.952 404 K CB -0.404 32.086 32.500 -0.017 0.000 0.753 404 K HN 0.846 nan 8.250 nan 0.000 0.466 405 D N -0.224 120.100 120.400 -0.128 0.000 2.371 405 D HA -0.035 4.605 4.640 0.000 0.000 0.221 405 D C 1.201 177.176 176.300 -0.542 0.000 0.986 405 D CA 0.927 54.771 54.000 -0.260 0.000 0.899 405 D CB -0.101 40.593 40.800 -0.176 0.000 0.902 405 D HN 0.256 nan 8.370 nan 0.000 0.530 406 G N 0.283 108.867 108.800 -0.359 0.000 2.176 406 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 406 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 406 G C 0.278 174.999 174.900 -0.298 0.000 0.986 406 G CA -0.039 44.865 45.100 -0.327 0.000 0.643 406 G HN 0.571 nan 8.290 nan 0.000 0.522 407 R N 0.992 121.305 120.500 -0.312 0.000 2.449 407 R HA 0.492 4.832 4.340 0.000 0.000 0.296 407 R C 0.695 177.059 176.300 0.107 0.000 1.047 407 R CA 0.211 56.318 56.100 0.011 0.000 1.018 407 R CB -0.029 30.382 30.300 0.184 0.000 0.962 407 R HN 0.704 nan 8.270 nan 0.000 0.428 408 I N 0.003 120.685 120.570 0.187 0.000 2.693 408 I HA 0.368 4.539 4.170 0.000 0.000 0.303 408 I C -0.436 175.845 176.117 0.272 0.000 1.025 408 I CA -0.715 60.693 61.300 0.179 0.000 1.086 408 I CB 2.267 40.327 38.000 0.100 0.000 1.268 408 I HN 0.368 nan 8.210 nan 0.000 0.440 409 S N 3.582 119.416 115.700 0.224 0.000 2.404 409 S HA 0.308 4.778 4.470 0.000 0.000 0.309 409 S C 0.869 175.474 174.600 0.009 0.000 1.076 409 S CA -0.687 57.602 58.200 0.148 0.000 1.095 409 S CB 0.846 64.147 63.200 0.169 0.000 0.972 409 S HN 0.558 nan 8.310 nan 0.000 0.484 410 V N 5.566 125.458 119.914 -0.037 0.000 2.867 410 V HA -0.135 3.986 4.120 0.000 0.000 0.260 410 V C 2.615 178.668 176.094 -0.068 0.000 1.099 410 V CA 1.927 64.204 62.300 -0.039 0.000 1.122 410 V CB -1.282 30.520 31.823 -0.035 0.000 0.708 410 V HN 0.936 nan 8.190 nan 0.000 0.490 411 A N 0.693 123.457 122.820 -0.094 0.000 2.070 411 A HA -0.033 4.288 4.320 0.000 0.000 0.220 411 A C 2.256 179.743 177.584 -0.161 0.000 1.159 411 A CA 1.570 53.522 52.037 -0.141 0.000 0.656 411 A CB -0.668 18.259 19.000 -0.122 0.000 0.800 411 A HN 0.551 nan 8.150 nan 0.000 0.453 412 G N -1.010 107.725 108.800 -0.107 0.000 2.880 412 G HA2 0.331 4.291 3.960 0.000 0.000 0.209 412 G HA3 0.331 4.291 3.960 0.000 0.000 0.209 412 G C 0.332 175.193 174.900 -0.065 0.000 1.157 412 G CA 0.426 45.465 45.100 -0.102 0.000 0.779 412 G HN 0.251 nan 8.290 nan 0.000 0.539 413 V N 1.724 121.604 119.914 -0.058 0.000 2.465 413 V HA 0.552 4.672 4.120 0.000 0.000 0.279 413 V C 0.585 176.650 176.094 -0.049 0.000 1.045 413 V CA -0.220 62.058 62.300 -0.036 0.000 0.938 413 V CB 0.906 32.708 31.823 -0.035 0.000 0.986 413 V HN 0.345 nan 8.190 nan 0.000 0.467 414 T N 0.360 114.897 114.554 -0.028 0.000 2.888 414 T HA 0.349 4.699 4.350 0.000 0.000 0.288 414 T C 0.982 175.671 174.700 -0.018 0.000 1.063 414 T CA -0.051 62.029 62.100 -0.033 0.000 1.010 414 T CB 1.681 70.532 68.868 -0.030 0.000 1.214 414 T HN 0.387 nan 8.240 nan 0.000 0.533 415 S N 0.240 115.928 115.700 -0.020 0.000 2.399 415 S HA 0.027 4.497 4.470 0.000 0.000 0.231 415 S C 2.280 176.879 174.600 -0.002 0.000 1.022 415 S CA 1.185 59.377 58.200 -0.014 0.000 0.983 415 S CB -0.996 62.194 63.200 -0.016 0.000 0.803 415 S HN 0.980 nan 8.310 nan 0.000 0.480 416 G N 2.839 111.638 108.800 -0.000 0.000 2.402 416 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 416 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 416 G C 1.191 176.106 174.900 0.025 0.000 1.162 416 G CA 1.157 46.261 45.100 0.006 0.000 0.777 416 G HN 0.705 nan 8.290 nan 0.000 0.539 417 N N -0.626 118.098 118.700 0.040 0.000 2.184 417 N HA 0.088 4.828 4.740 0.000 0.000 0.206 417 N C 1.492 177.070 175.510 0.113 0.000 1.151 417 N CA 0.512 53.618 53.050 0.094 0.000 0.878 417 N CB 0.210 38.756 38.487 0.099 0.000 1.014 417 N HN 0.088 nan 8.380 nan 0.000 0.512 418 V N 0.369 120.313 119.914 0.049 0.000 2.490 418 V HA -0.002 4.118 4.120 0.000 0.000 0.250 418 V C 1.973 178.076 176.094 0.015 0.000 1.061 418 V CA 2.219 64.528 62.300 0.015 0.000 1.064 418 V CB -0.952 30.860 31.823 -0.019 0.000 0.670 418 V HN 0.465 nan 8.190 nan 0.000 0.461 419 G N -1.665 107.162 108.800 0.046 0.000 2.404 419 G HA2 -0.325 3.635 3.960 0.000 0.000 0.215 419 G HA3 -0.325 3.635 3.960 0.000 0.000 0.215 419 G C 1.504 176.455 174.900 0.086 0.000 1.174 419 G CA 1.075 46.201 45.100 0.043 0.000 0.780 419 G HN 0.601 nan 8.290 nan 0.000 0.537 420 Y N 0.787 121.098 120.300 0.017 0.000 2.128 420 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 420 Y C 2.513 178.433 175.900 0.033 0.000 1.154 420 Y CA 1.579 59.715 58.100 0.060 0.000 1.149 420 Y CB -0.399 38.102 38.460 0.070 0.000 0.976 420 Y HN 0.133 nan 8.280 nan 0.000 0.505 421 L N 0.672 121.891 121.223 -0.008 0.000 2.013 421 L HA -0.184 4.157 4.340 0.000 0.000 0.212 421 L C 2.439 179.149 176.870 -0.267 0.000 1.073 421 L CA 2.326 57.071 54.840 -0.159 0.000 0.753 421 L CB -1.390 40.630 42.059 -0.066 0.000 0.890 421 L HN 0.289 nan 8.230 nan 0.000 0.432 422 A N -1.762 120.942 122.820 -0.193 0.000 1.930 422 A HA -0.276 4.044 4.320 0.000 0.000 0.217 422 A C 2.245 179.715 177.584 -0.189 0.000 1.175 422 A CA 1.642 53.543 52.037 -0.226 0.000 0.627 422 A CB -0.981 17.916 19.000 -0.172 0.000 0.815 422 A HN 0.733 nan 8.150 nan 0.000 0.443 423 H N 0.220 119.144 119.070 -0.243 0.000 2.293 423 H HA -0.000 4.556 4.556 0.000 0.000 0.300 423 H C 2.204 177.292 175.328 -0.401 0.000 1.082 423 H CA 2.130 58.052 56.048 -0.209 0.000 1.308 423 H CB -0.372 29.302 29.762 -0.147 0.000 1.375 423 H HN 0.367 nan 8.280 nan 0.000 0.495 424 A N 0.791 123.106 122.820 -0.840 0.000 1.865 424 A HA -0.161 4.159 4.320 0.000 0.000 0.217 424 A C 2.651 179.674 177.584 -0.936 0.000 1.191 424 A CA 1.939 53.074 52.037 -1.503 0.000 0.623 424 A CB -1.040 17.089 19.000 -1.451 0.000 0.826 424 A HN 0.531 nan 8.150 nan 0.000 0.444 425 I N -1.307 118.924 120.570 -0.564 0.000 2.208 425 I HA -0.307 3.863 4.170 0.000 0.000 0.245 425 I C 2.553 178.547 176.117 -0.207 0.000 1.097 425 I CA 1.970 63.057 61.300 -0.355 0.000 1.363 425 I CB -0.496 37.273 38.000 -0.384 0.000 1.051 425 I HN 0.609 nan 8.210 nan 0.000 0.413 426 H N 0.882 119.775 119.070 -0.295 0.000 2.353 426 H HA -0.161 4.395 4.556 0.000 0.000 0.300 426 H C 2.238 177.482 175.328 -0.141 0.000 1.090 426 H CA 1.589 57.559 56.048 -0.129 0.000 1.327 426 H CB -0.002 29.694 29.762 -0.109 0.000 1.383 426 H HN 0.183 nan 8.280 nan 0.000 0.508 427 Q N 0.148 119.676 119.800 -0.453 0.000 2.077 427 Q HA -0.125 4.216 4.340 0.000 0.000 0.206 427 Q C 2.559 178.428 176.000 -0.217 0.000 0.989 427 Q CA 1.954 57.526 55.803 -0.384 0.000 0.853 427 Q CB -0.893 27.673 28.738 -0.287 0.000 0.907 427 Q HN 0.616 nan 8.270 nan 0.000 0.418 428 V N -1.257 118.544 119.914 -0.189 0.000 3.380 428 V HA 0.006 4.126 4.120 0.000 0.000 0.268 428 V C 1.661 177.739 176.094 -0.026 0.000 1.168 428 V CA 1.726 63.985 62.300 -0.068 0.000 1.156 428 V CB -0.547 31.247 31.823 -0.050 0.000 0.785 428 V HN 0.422 nan 8.190 nan 0.000 0.487 429 T N -2.021 112.532 114.554 -0.002 0.000 2.971 429 T HA 0.227 4.578 4.350 0.000 0.000 0.252 429 T C 0.983 175.801 174.700 0.196 0.000 1.022 429 T CA 0.216 62.380 62.100 0.106 0.000 0.980 429 T CB -0.015 68.981 68.868 0.213 0.000 1.044 429 T HN 0.779 nan 8.240 nan 0.000 0.501 430 K N 0.000 120.423 120.400 0.038 0.000 2.780 430 K HA 0.000 4.320 4.320 0.000 0.000 0.191 430 K CA 0.000 56.298 56.287 0.019 0.000 0.838 430 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543