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 3los_1_P DATA FIRST_RESID 1 DATA SEQUENCE MSQQPGVLPE NMKRYMGRDA QRMNILAGRI IAETVRSTLG PKGMDKMLVD DATA SEQUENCE DLGDVVVTND GVTILREMSV EHPAAKMLIE VAKTQEKEVG DGTTTAVVVA DATA SEQUENCE GELLRKAEEL LDQNVHPTIV VKGYQAAAQK AQELLKTIAC EVGAQDKEIL DATA SEQUENCE TKIAMTSITG KGAEKAKEKL AEIIVEAVSA VVDDEGKVDK DLIKIEKKSG DATA SEQUENCE ASIDDTELIK GVLVDKERVS AQMPKKVTDA KIALLNcAIE IKETETDAEI DATA SEQUENCE RITDPAKLME FIEQEEKMLK DMVAEIKASG ANVLFcQKGI DDLAQHYLAK DATA SEQUENCE EGIVAARRVK KSDMEKLAKA TGANVITNIK DLSAQDLGDA GLVEERKISG DATA SEQUENCE DSMIFVEECK HPKAVTMLIR GTTEHVIEEV ARAVDDAVGV VGCTIEDGRI DATA SEQUENCE VSGGGSTEVE LSMKLREYAE GISGREQLAV RAFADALEVI PRTLAENAGL DATA SEQUENCE DAIEILVKVR AAHASNGNKc AGLNVFTGAV EDMcENGVVE PLRVKTQAIQ DATA SEQUENCE SAAESTEMLL RIDDVIAAEK LRGAPDMGDM GG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 S N 0.287 115.983 115.700 -0.007 0.000 2.713 2 S HA 0.618 5.089 4.470 0.002 0.000 0.296 2 S C -0.215 174.379 174.600 -0.011 0.000 1.114 2 S CA 0.142 58.337 58.200 -0.007 0.000 0.997 2 S CB 0.926 64.121 63.200 -0.008 0.000 1.249 2 S HN 0.586 nan 8.310 nan 0.000 0.534 3 Q N 1.133 120.926 119.800 -0.011 0.000 2.453 3 Q HA -0.115 4.226 4.340 0.002 0.000 0.350 3 Q C -0.827 175.167 176.000 -0.011 0.000 1.447 3 Q CA 0.378 56.172 55.803 -0.015 0.000 0.968 3 Q CB -1.552 27.169 28.738 -0.028 0.000 1.175 3 Q HN 0.648 nan 8.270 nan 0.000 0.354 4 Q N 0.337 120.134 119.800 -0.005 0.000 2.342 4 Q HA -0.000 4.341 4.340 0.002 0.000 0.330 4 Q C -1.770 174.231 176.000 0.001 0.000 1.117 4 Q CA -0.611 55.191 55.803 -0.001 0.000 1.010 4 Q CB -0.237 28.502 28.738 0.001 0.000 1.204 4 Q HN 0.184 nan 8.270 nan 0.000 0.400 5 P HA -0.197 nan 4.420 nan 0.000 0.014 5 P C 0.389 177.695 177.300 0.009 0.000 0.540 5 P CA 1.671 64.776 63.100 0.009 0.000 1.034 5 P CB -1.215 30.491 31.700 0.010 0.000 1.907 6 G N 0.150 108.951 108.800 0.001 0.000 2.321 6 G HA2 -0.259 3.702 3.960 0.002 0.000 0.287 6 G HA3 -0.259 3.702 3.960 0.002 0.000 0.287 6 G C 0.778 175.668 174.900 -0.017 0.000 1.018 6 G CA 0.575 45.668 45.100 -0.012 0.000 0.855 6 G HN 1.222 nan 8.290 nan 0.000 0.507 7 V N -1.778 118.128 119.914 -0.013 0.000 1.738 7 V HA -0.416 3.705 4.120 0.002 0.000 0.060 7 V C 1.349 177.447 176.094 0.005 0.000 0.534 7 V CA 2.754 65.050 62.300 -0.007 0.000 1.490 7 V CB -1.219 30.595 31.823 -0.015 0.000 1.715 7 V HN 2.033 nan 8.190 nan 0.000 0.814 8 L N -0.996 120.234 121.223 0.012 0.000 3.737 8 L HA -0.137 4.204 4.340 0.002 0.000 0.418 8 L C -0.578 176.306 176.870 0.023 0.000 1.216 8 L CA 0.765 55.616 54.840 0.019 0.000 0.915 8 L CB -1.774 40.293 42.059 0.014 0.000 1.834 8 L HN 0.749 nan 8.230 nan 0.000 0.943 9 P HA 0.309 nan 4.420 nan 0.000 0.349 9 P C -0.044 177.285 177.300 0.048 0.000 1.165 9 P CA -0.187 62.936 63.100 0.038 0.000 0.767 9 P CB 0.492 32.216 31.700 0.040 0.000 1.623 10 E N -0.488 119.749 120.200 0.063 0.000 2.165 10 E HA -0.252 4.099 4.350 0.002 0.000 0.203 10 E C -0.233 176.378 176.600 0.019 0.000 1.335 10 E CA 0.332 56.765 56.400 0.054 0.000 0.708 10 E CB -2.350 27.413 29.700 0.106 0.000 1.105 10 E HN 0.390 nan 8.360 nan 0.000 0.346 11 N N 1.270 119.974 118.700 0.007 0.000 2.447 11 N HA 0.028 4.769 4.740 0.002 0.000 0.263 11 N C -0.380 175.111 175.510 -0.032 0.000 1.226 11 N CA -0.049 52.999 53.050 -0.004 0.000 0.906 11 N CB 0.241 38.727 38.487 -0.001 0.000 1.060 11 N HN 0.098 nan 8.380 nan 0.000 0.468 12 M N 0.969 120.549 119.600 -0.033 0.000 4.043 12 M HA -0.231 4.250 4.480 0.002 0.000 0.157 12 M C -0.305 175.939 176.300 -0.093 0.000 1.532 12 M CA 0.726 55.994 55.300 -0.053 0.000 1.096 12 M CB -1.487 31.086 32.600 -0.045 0.000 1.346 12 M HN 0.481 nan 8.290 nan 0.000 0.194 13 K N 4.045 124.383 120.400 -0.104 0.000 2.494 13 K HA 0.408 4.729 4.320 0.002 0.000 0.273 13 K C 0.999 177.473 176.600 -0.210 0.000 0.970 13 K CA 0.240 56.436 56.287 -0.151 0.000 0.963 13 K CB 0.556 32.982 32.500 -0.123 0.000 0.913 13 K HN 0.753 nan 8.250 nan 0.000 0.502 14 R N -0.371 119.936 120.500 -0.322 0.000 2.944 14 R HA 0.368 4.709 4.340 0.002 0.000 0.270 14 R C -1.032 175.061 176.300 -0.345 0.000 0.989 14 R CA -0.861 55.019 56.100 -0.367 0.000 0.853 14 R CB 0.211 30.219 30.300 -0.487 0.000 1.430 14 R HN 0.491 nan 8.270 nan 0.000 0.450 15 Y N -1.764 118.543 120.300 0.012 0.000 2.605 15 Y HA -0.134 4.416 4.550 0.001 0.000 0.298 15 Y C 0.106 176.013 175.900 0.012 0.000 1.048 15 Y CA -0.674 57.434 58.100 0.014 0.000 1.241 15 Y CB -1.114 37.358 38.460 0.021 0.000 2.247 15 Y HN 0.693 nan 8.280 nan 0.000 0.461 16 M N 0.349 120.075 119.600 0.211 0.000 2.288 16 M HA 0.436 4.917 4.480 0.002 0.000 0.334 16 M C 1.383 177.737 176.300 0.089 0.000 1.150 16 M CA 0.688 56.052 55.300 0.106 0.000 1.118 16 M CB 1.213 33.850 32.600 0.062 0.000 1.501 16 M HN 0.843 nan 8.290 nan 0.000 0.462 17 G N 0.330 109.165 108.800 0.060 0.000 2.426 17 G HA2 -0.091 3.870 3.960 0.002 0.000 0.214 17 G HA3 -0.091 3.870 3.960 0.002 0.000 0.214 17 G C 1.414 176.340 174.900 0.042 0.000 1.156 17 G CA 0.171 45.301 45.100 0.050 0.000 0.802 17 G HN 0.712 nan 8.290 nan 0.000 0.534 18 R N 0.153 120.672 120.500 0.032 0.000 2.357 18 R HA -0.042 4.299 4.340 0.002 0.000 0.202 18 R C 1.289 177.606 176.300 0.028 0.000 1.047 18 R CA 1.083 57.199 56.100 0.026 0.000 1.034 18 R CB 0.013 30.323 30.300 0.017 0.000 0.875 18 R HN 0.269 nan 8.270 nan 0.000 0.473 19 D N -1.321 119.100 120.400 0.035 0.000 2.417 19 D HA 0.142 4.783 4.640 0.002 0.000 0.207 19 D C 1.348 177.679 176.300 0.052 0.000 1.075 19 D CA 0.520 54.540 54.000 0.034 0.000 0.851 19 D CB 0.474 41.289 40.800 0.024 0.000 0.976 19 D HN 0.210 nan 8.370 nan 0.000 0.505 20 A N 0.885 123.745 122.820 0.066 0.000 1.969 20 A HA -0.160 4.161 4.320 0.002 0.000 0.218 20 A C 2.067 179.700 177.584 0.082 0.000 1.169 20 A CA 1.469 53.560 52.037 0.091 0.000 0.635 20 A CB -0.531 18.523 19.000 0.090 0.000 0.810 20 A HN 0.329 nan 8.150 nan 0.000 0.445 21 Q N 0.506 120.340 119.800 0.057 0.000 2.119 21 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 21 Q C 1.999 178.029 176.000 0.049 0.000 0.972 21 Q CA 1.688 57.520 55.803 0.049 0.000 0.847 21 Q CB -0.676 28.083 28.738 0.035 0.000 0.903 21 Q HN 0.664 nan 8.270 nan 0.000 0.433 22 R N 0.457 120.983 120.500 0.043 0.000 2.152 22 R HA -0.085 4.256 4.340 0.002 0.000 0.232 22 R C 1.879 178.202 176.300 0.037 0.000 1.117 22 R CA 1.541 57.662 56.100 0.035 0.000 0.981 22 R CB -0.455 29.861 30.300 0.027 0.000 0.870 22 R HN 0.353 nan 8.270 nan 0.000 0.451 23 M N 1.506 121.139 119.600 0.055 0.000 2.236 23 M HA -0.048 4.433 4.480 0.002 0.000 0.266 23 M C 1.799 178.153 176.300 0.091 0.000 1.070 23 M CA 1.488 56.824 55.300 0.060 0.000 1.137 23 M CB -0.654 32.015 32.600 0.115 0.000 1.378 23 M HN 0.108 nan 8.290 nan 0.000 0.426 24 N N 0.674 119.443 118.700 0.116 0.000 2.142 24 N HA -0.116 4.625 4.740 0.002 0.000 0.186 24 N C 1.532 177.089 175.510 0.079 0.000 1.023 24 N CA 1.448 54.571 53.050 0.121 0.000 0.852 24 N CB -0.118 38.418 38.487 0.081 0.000 0.998 24 N HN 0.339 nan 8.380 nan 0.000 0.424 25 I N 1.481 122.085 120.570 0.056 0.000 2.226 25 I HA -0.209 3.962 4.170 0.002 0.000 0.245 25 I C 2.382 178.519 176.117 0.033 0.000 1.100 25 I CA 0.631 61.957 61.300 0.043 0.000 1.374 25 I CB -1.184 36.838 38.000 0.038 0.000 1.057 25 I HN 0.171 nan 8.210 nan 0.000 0.413 26 L N 0.563 121.800 121.223 0.023 0.000 2.046 26 L HA -0.192 4.149 4.340 0.002 0.000 0.208 26 L C 2.749 179.618 176.870 -0.001 0.000 1.077 26 L CA 1.463 56.305 54.840 0.002 0.000 0.747 26 L CB -0.568 41.479 42.059 -0.018 0.000 0.896 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 A N -0.195 122.631 122.820 0.009 0.000 1.930 27 A HA -0.073 4.248 4.320 0.002 0.000 0.217 27 A C 2.347 179.956 177.584 0.042 0.000 1.175 27 A CA 1.554 53.605 52.037 0.023 0.000 0.627 27 A CB -1.054 18.003 19.000 0.096 0.000 0.815 27 A HN 0.441 nan 8.150 nan 0.000 0.443 28 G N -1.058 107.772 108.800 0.049 0.000 2.430 28 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 28 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 28 G C 1.731 176.651 174.900 0.034 0.000 1.146 28 G CA 0.782 45.908 45.100 0.044 0.000 0.793 28 G HN 0.499 nan 8.290 nan 0.000 0.537 29 R N -0.502 120.015 120.500 0.028 0.000 2.073 29 R HA 0.021 4.362 4.340 0.002 0.000 0.229 29 R C 2.402 178.712 176.300 0.015 0.000 1.120 29 R CA 1.081 57.194 56.100 0.022 0.000 0.967 29 R CB -0.307 30.004 30.300 0.018 0.000 0.862 29 R HN 0.377 nan 8.270 nan 0.000 0.436 30 I N 0.600 121.176 120.570 0.011 0.000 2.179 30 I HA -0.224 3.947 4.170 0.002 0.000 0.242 30 I C 1.848 177.972 176.117 0.011 0.000 1.088 30 I CA 1.398 62.702 61.300 0.006 0.000 1.357 30 I CB -0.300 37.699 38.000 -0.001 0.000 1.051 30 I HN 0.160 nan 8.210 nan 0.000 0.409 31 I N 0.894 121.473 120.570 0.016 0.000 2.493 31 I HA -0.106 4.065 4.170 0.002 0.000 0.254 31 I C 2.289 178.417 176.117 0.018 0.000 1.160 31 I CA 1.565 62.876 61.300 0.018 0.000 1.445 31 I CB -0.781 37.234 38.000 0.024 0.000 1.086 31 I HN 0.299 nan 8.210 nan 0.000 0.433 32 A N 0.138 122.970 122.820 0.020 0.000 2.016 32 A HA -0.153 4.168 4.320 0.002 0.000 0.217 32 A C 2.129 179.721 177.584 0.014 0.000 1.162 32 A CA 1.461 53.510 52.037 0.020 0.000 0.662 32 A CB -0.585 18.430 19.000 0.025 0.000 0.812 32 A HN 0.605 nan 8.150 nan 0.000 0.450 33 E N 0.473 120.680 120.200 0.011 0.000 2.076 33 E HA -0.136 4.215 4.350 0.002 0.000 0.190 33 E C 1.793 178.397 176.600 0.007 0.000 0.979 33 E CA 2.121 58.526 56.400 0.007 0.000 0.807 33 E CB -1.238 28.465 29.700 0.005 0.000 0.761 33 E HN 0.473 nan 8.360 nan 0.000 0.454 34 T N -0.630 113.929 114.554 0.008 0.000 2.788 34 T HA -0.182 4.169 4.350 0.002 0.000 0.268 34 T C 2.029 176.734 174.700 0.009 0.000 1.044 34 T CA 1.929 64.034 62.100 0.008 0.000 1.139 34 T CB -1.000 67.873 68.868 0.008 0.000 0.867 34 T HN 0.235 nan 8.240 nan 0.000 0.454 35 V N 0.912 120.832 119.914 0.010 0.000 2.379 35 V HA 0.043 4.163 4.120 0.002 0.000 0.245 35 V C 2.821 178.921 176.094 0.009 0.000 1.044 35 V CA 1.444 63.751 62.300 0.011 0.000 1.036 35 V CB -1.052 30.779 31.823 0.013 0.000 0.664 35 V HN 0.448 nan 8.190 nan 0.000 0.453 36 R N 1.789 122.295 120.500 0.009 0.000 2.117 36 R HA -0.114 4.227 4.340 0.002 0.000 0.243 36 R C 1.459 177.761 176.300 0.005 0.000 1.143 36 R CA 1.850 57.954 56.100 0.006 0.000 0.968 36 R CB -1.116 29.186 30.300 0.004 0.000 0.863 36 R HN 0.558 nan 8.270 nan 0.000 0.444 37 S N 1.704 117.407 115.700 0.005 0.000 2.555 37 S HA -0.013 4.458 4.470 0.002 0.000 0.293 37 S C -0.262 174.341 174.600 0.005 0.000 1.248 37 S CA 1.078 59.280 58.200 0.004 0.000 1.096 37 S CB -0.375 62.828 63.200 0.004 0.000 0.881 37 S HN 0.593 nan 8.310 nan 0.000 0.498 38 T N 2.688 117.245 114.554 0.004 0.000 3.626 38 T HA -0.187 4.164 4.350 0.002 0.000 0.393 38 T C -0.364 174.340 174.700 0.006 0.000 0.765 38 T CA 0.316 62.419 62.100 0.005 0.000 2.006 38 T CB -1.864 67.008 68.868 0.006 0.000 1.739 38 T HN 0.439 nan 8.240 nan 0.000 0.720 39 L N 0.548 121.774 121.223 0.006 0.000 2.371 39 L HA 0.833 5.174 4.340 0.002 0.000 0.262 39 L C 1.200 178.074 176.870 0.006 0.000 1.006 39 L CA 1.242 56.086 54.840 0.007 0.000 0.818 39 L CB 1.150 43.214 42.059 0.008 0.000 1.354 39 L HN 1.206 nan 8.230 nan 0.000 0.415 40 G N 4.389 113.192 108.800 0.006 0.000 2.539 40 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 40 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 40 G C -2.173 172.730 174.900 0.005 0.000 1.233 40 G CA 0.039 45.142 45.100 0.006 0.000 0.936 40 G HN 0.446 nan 8.290 nan 0.000 0.571 41 P HA -0.002 nan 4.420 nan 0.000 0.219 41 P C 1.873 179.176 177.300 0.005 0.000 1.146 41 P CA 1.831 64.933 63.100 0.004 0.000 0.808 41 P CB -0.057 31.646 31.700 0.004 0.000 0.779 42 K N -1.352 119.050 120.400 0.004 0.000 2.001 42 K HA -0.083 4.238 4.320 0.002 0.000 0.208 42 K C 2.023 178.627 176.600 0.005 0.000 1.048 42 K CA 1.459 57.748 56.287 0.004 0.000 0.932 42 K CB -1.036 31.466 32.500 0.003 0.000 0.715 42 K HN 0.109 nan 8.250 nan 0.000 0.437 43 G N 1.355 110.158 108.800 0.005 0.000 2.793 43 G HA2 -0.379 3.582 3.960 0.002 0.000 0.240 43 G HA3 -0.379 3.582 3.960 0.002 0.000 0.240 43 G C 0.593 175.497 174.900 0.007 0.000 1.022 43 G CA 1.236 46.339 45.100 0.006 0.000 0.711 43 G HN 0.172 nan 8.290 nan 0.000 0.578 44 M N 1.322 120.926 119.600 0.007 0.000 2.184 44 M HA 0.154 4.635 4.480 0.002 0.000 0.296 44 M C 0.566 176.871 176.300 0.008 0.000 1.165 44 M CA 0.163 55.468 55.300 0.007 0.000 1.175 44 M CB -0.587 32.017 32.600 0.007 0.000 1.392 44 M HN 0.341 nan 8.290 nan 0.000 0.457 45 D N 1.677 122.082 120.400 0.009 0.000 5.509 45 D HA -0.154 4.487 4.640 0.002 0.000 0.121 45 D C -0.860 175.445 176.300 0.010 0.000 0.991 45 D CA 1.444 55.450 54.000 0.010 0.000 0.640 45 D CB -0.153 40.653 40.800 0.010 0.000 1.258 45 D HN 0.178 nan 8.370 nan 0.000 0.696 46 K N 2.021 122.427 120.400 0.011 0.000 2.579 46 K HA 0.390 4.711 4.320 0.002 0.000 0.250 46 K C -0.481 176.126 176.600 0.012 0.000 0.952 46 K CA -0.493 55.800 56.287 0.011 0.000 0.857 46 K CB 1.635 34.142 32.500 0.011 0.000 1.123 46 K HN 0.421 nan 8.250 nan 0.000 0.433 47 M N 5.122 124.729 119.600 0.011 0.000 2.211 47 M HA 0.341 4.822 4.480 0.002 0.000 0.356 47 M C -0.679 175.629 176.300 0.013 0.000 1.216 47 M CA -0.703 54.604 55.300 0.012 0.000 1.134 47 M CB 0.430 33.036 32.600 0.010 0.000 1.564 47 M HN 0.519 nan 8.290 nan 0.000 0.463 48 L N 4.107 125.339 121.223 0.015 0.000 2.304 48 L HA 0.949 5.290 4.340 0.002 0.000 0.268 48 L C -0.728 176.150 176.870 0.015 0.000 1.010 48 L CA -0.779 54.071 54.840 0.016 0.000 0.813 48 L CB 0.468 42.540 42.059 0.021 0.000 1.315 48 L HN 0.689 nan 8.230 nan 0.000 0.445 49 V N -0.966 118.957 119.914 0.014 0.000 3.277 49 V HA 0.699 4.820 4.120 0.002 0.000 0.313 49 V C -1.333 174.769 176.094 0.013 0.000 1.574 49 V CA 0.227 62.534 62.300 0.012 0.000 0.966 49 V CB 2.004 33.833 31.823 0.009 0.000 1.027 49 V HN 1.330 nan 8.190 nan 0.000 0.484 50 D N -0.358 120.049 120.400 0.011 0.000 3.169 50 D HA -0.056 4.585 4.640 0.002 0.000 0.310 50 D C -1.744 174.562 176.300 0.010 0.000 1.166 50 D CA -0.418 53.588 54.000 0.011 0.000 0.694 50 D CB 0.138 40.947 40.800 0.014 0.000 1.329 50 D HN 0.514 nan 8.370 nan 0.000 0.485 51 D N 0.682 121.088 120.400 0.009 0.000 2.453 51 D HA 0.454 5.095 4.640 0.002 0.000 0.223 51 D C 0.296 176.602 176.300 0.009 0.000 1.183 51 D CA -0.097 53.908 54.000 0.008 0.000 0.933 51 D CB -0.827 39.978 40.800 0.007 0.000 1.038 51 D HN 0.539 nan 8.370 nan 0.000 0.513 52 L N 2.308 123.537 121.223 0.009 0.000 3.272 52 L HA -0.124 4.217 4.340 0.002 0.000 0.701 52 L C 0.422 177.301 176.870 0.015 0.000 1.155 52 L CA 0.381 55.227 54.840 0.009 0.000 1.249 52 L CB -1.744 40.320 42.059 0.008 0.000 1.796 52 L HN 0.590 nan 8.230 nan 0.000 0.896 53 G N 0.753 109.563 108.800 0.018 0.000 2.451 53 G HA2 0.661 4.622 3.960 0.002 0.000 0.292 53 G HA3 0.661 4.622 3.960 0.002 0.000 0.292 53 G C -2.079 172.842 174.900 0.036 0.000 1.427 53 G CA -0.479 44.638 45.100 0.028 0.000 0.792 53 G HN 0.242 nan 8.290 nan 0.000 0.498 54 D N -1.183 119.251 120.400 0.056 0.000 2.934 54 D HA 0.533 5.174 4.640 0.002 0.000 0.230 54 D C -0.610 175.733 176.300 0.072 0.000 1.204 54 D CA -0.349 53.695 54.000 0.074 0.000 0.873 54 D CB 2.794 43.671 40.800 0.128 0.000 1.645 54 D HN 0.380 nan 8.370 nan 0.000 0.502 55 V N 1.528 121.476 119.914 0.057 0.000 2.850 55 V HA 0.157 4.278 4.120 0.002 0.000 0.284 55 V C -0.262 175.855 176.094 0.038 0.000 0.940 55 V CA -0.813 61.511 62.300 0.040 0.000 1.131 55 V CB 0.989 32.827 31.823 0.026 0.000 1.024 55 V HN 0.579 nan 8.190 nan 0.000 0.513 56 V N 0.958 120.904 119.914 0.052 0.000 2.614 56 V HA 0.888 5.009 4.120 0.002 0.000 0.291 56 V C -0.150 175.959 176.094 0.026 0.000 1.049 56 V CA -0.025 62.301 62.300 0.043 0.000 1.038 56 V CB 1.602 33.462 31.823 0.061 0.000 0.980 56 V HN 0.310 nan 8.190 nan 0.000 0.481 57 V N 3.106 123.032 119.914 0.020 0.000 3.258 57 V HA 0.870 4.991 4.120 0.002 0.000 0.299 57 V C -0.519 175.582 176.094 0.011 0.000 1.376 57 V CA 0.252 62.560 62.300 0.013 0.000 1.063 57 V CB 3.100 34.928 31.823 0.010 0.000 1.103 57 V HN 1.400 nan 8.190 nan 0.000 0.451 58 T N 0.082 114.641 114.554 0.008 0.000 3.435 58 T HA 0.496 4.847 4.350 0.002 0.000 0.344 58 T C -0.246 174.458 174.700 0.006 0.000 1.211 58 T CA -0.025 62.080 62.100 0.008 0.000 1.104 58 T CB 1.372 70.245 68.868 0.008 0.000 1.196 58 T HN 0.940 nan 8.240 nan 0.000 0.471 59 N N 0.028 118.732 118.700 0.007 0.000 2.936 59 N HA -0.140 4.601 4.740 0.002 0.000 0.236 59 N C -0.999 174.515 175.510 0.006 0.000 0.930 59 N CA 1.722 54.776 53.050 0.006 0.000 0.966 59 N CB -0.748 37.742 38.487 0.005 0.000 1.090 59 N HN 0.850 nan 8.380 nan 0.000 0.592 60 D N -0.791 119.613 120.400 0.006 0.000 2.232 60 D HA 0.337 4.978 4.640 0.002 0.000 0.242 60 D C 1.281 177.586 176.300 0.008 0.000 1.093 60 D CA 0.360 54.364 54.000 0.006 0.000 0.845 60 D CB 1.343 42.146 40.800 0.004 0.000 1.124 60 D HN 0.304 nan 8.370 nan 0.000 0.467 61 G N 1.273 110.078 108.800 0.008 0.000 2.459 61 G HA2 -0.144 3.817 3.960 0.002 0.000 0.213 61 G HA3 -0.144 3.817 3.960 0.002 0.000 0.213 61 G C 1.463 176.369 174.900 0.010 0.000 1.155 61 G CA -0.025 45.081 45.100 0.010 0.000 0.811 61 G HN 0.418 nan 8.290 nan 0.000 0.534 62 V N 0.850 120.768 119.914 0.008 0.000 2.469 62 V HA -0.159 3.962 4.120 0.002 0.000 0.251 62 V C 2.935 179.033 176.094 0.007 0.000 1.064 62 V CA 2.918 65.222 62.300 0.007 0.000 1.066 62 V CB -0.284 31.542 31.823 0.005 0.000 0.667 62 V HN 0.447 nan 8.190 nan 0.000 0.461 63 T N -0.764 113.794 114.554 0.007 0.000 2.777 63 T HA -0.133 4.218 4.350 0.002 0.000 0.266 63 T C 1.935 176.641 174.700 0.010 0.000 1.040 63 T CA 1.656 63.760 62.100 0.007 0.000 1.141 63 T CB -0.292 68.580 68.868 0.007 0.000 0.868 63 T HN 0.414 nan 8.240 nan 0.000 0.444 64 I N 0.817 121.394 120.570 0.010 0.000 2.315 64 I HA -0.050 4.121 4.170 0.002 0.000 0.248 64 I C 1.715 177.840 176.117 0.012 0.000 1.117 64 I CA 1.226 62.533 61.300 0.012 0.000 1.404 64 I CB -0.596 37.411 38.000 0.012 0.000 1.071 64 I HN 0.271 nan 8.210 nan 0.000 0.419 65 L N 0.608 121.838 121.223 0.012 0.000 2.313 65 L HA -0.051 4.290 4.340 0.002 0.000 0.214 65 L C 2.541 179.417 176.870 0.011 0.000 1.119 65 L CA 1.091 55.938 54.840 0.012 0.000 0.809 65 L CB -1.348 40.718 42.059 0.012 0.000 0.933 65 L HN 0.267 nan 8.230 nan 0.000 0.449 66 R N -0.579 119.927 120.500 0.010 0.000 2.127 66 R HA -0.115 4.226 4.340 0.002 0.000 0.238 66 R C 0.806 177.112 176.300 0.010 0.000 1.134 66 R CA 0.695 56.800 56.100 0.009 0.000 0.975 66 R CB 0.193 30.498 30.300 0.008 0.000 0.865 66 R HN 0.338 nan 8.270 nan 0.000 0.447 67 E N -0.252 119.955 120.200 0.011 0.000 2.803 67 E HA 0.100 4.451 4.350 0.002 0.000 0.250 67 E C 0.004 176.612 176.600 0.014 0.000 1.102 67 E CA -1.052 55.355 56.400 0.012 0.000 1.017 67 E CB 0.253 29.960 29.700 0.013 0.000 1.346 67 E HN -0.128 nan 8.360 nan 0.000 0.532 68 M N 1.159 120.767 119.600 0.014 0.000 3.179 68 M HA -0.242 4.239 4.480 0.002 0.000 0.169 68 M C 0.616 176.927 176.300 0.018 0.000 1.319 68 M CA 0.682 55.992 55.300 0.017 0.000 0.819 68 M CB -1.281 31.330 32.600 0.018 0.000 1.251 68 M HN 0.536 nan 8.290 nan 0.000 0.673 69 S N 0.324 116.033 115.700 0.016 0.000 2.381 69 S HA -0.194 4.277 4.470 0.002 0.000 0.230 69 S C 1.385 175.995 174.600 0.016 0.000 1.052 69 S CA 2.181 60.390 58.200 0.014 0.000 1.068 69 S CB -0.732 62.475 63.200 0.012 0.000 0.918 69 S HN 1.435 nan 8.310 nan 0.000 0.448 70 V N -4.125 115.802 119.914 0.021 0.000 4.454 70 V HA 0.338 4.459 4.120 0.002 0.000 0.159 70 V C -0.426 175.696 176.094 0.046 0.000 1.262 70 V CA -0.043 62.273 62.300 0.026 0.000 1.223 70 V CB -0.944 30.891 31.823 0.020 0.000 1.452 70 V HN 0.184 nan 8.190 nan 0.000 0.595 71 E N 2.517 122.749 120.200 0.054 0.000 1.961 71 E HA -0.208 4.143 4.350 0.002 0.000 0.192 71 E C -0.136 176.559 176.600 0.158 0.000 1.520 71 E CA 1.923 58.372 56.400 0.081 0.000 0.629 71 E CB -1.682 28.048 29.700 0.051 0.000 1.008 71 E HN 1.014 nan 8.360 nan 0.000 0.294 72 H N -1.378 117.695 119.070 0.004 0.000 4.882 72 H HA -0.097 4.460 4.556 0.001 0.000 0.307 72 H C -2.112 173.217 175.328 0.002 0.000 0.642 72 H CA 0.562 56.613 56.048 0.004 0.000 0.772 72 H CB -0.166 29.602 29.762 0.009 0.000 1.125 72 H HN 0.209 nan 8.280 nan 0.000 0.328 73 P HA 0.123 nan 4.420 nan 0.000 0.258 73 P C 0.233 177.461 177.300 -0.119 0.000 1.319 73 P CA 1.293 64.284 63.100 -0.181 0.000 0.785 73 P CB -0.007 31.554 31.700 -0.232 0.000 1.252 74 A N -0.014 122.775 122.820 -0.051 0.000 2.026 74 A HA 0.444 4.765 4.320 0.002 0.000 0.201 74 A C 2.256 179.870 177.584 0.050 0.000 1.318 74 A CA 0.816 52.870 52.037 0.029 0.000 0.857 74 A CB -0.821 18.256 19.000 0.128 0.000 0.939 74 A HN 0.163 nan 8.150 nan 0.000 0.476 75 A N 0.619 123.483 122.820 0.073 0.000 1.877 75 A HA -0.125 4.196 4.320 0.002 0.000 0.216 75 A C 2.070 179.674 177.584 0.033 0.000 1.186 75 A CA 1.810 53.881 52.037 0.057 0.000 0.620 75 A CB -0.439 18.600 19.000 0.066 0.000 0.822 75 A HN 0.434 nan 8.150 nan 0.000 0.443 76 K N -1.047 119.366 120.400 0.023 0.000 2.057 76 K HA -0.106 4.215 4.320 0.002 0.000 0.207 76 K C 2.111 178.715 176.600 0.006 0.000 1.049 76 K CA 1.446 57.739 56.287 0.011 0.000 0.931 76 K CB -0.273 32.228 32.500 0.002 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.440 77 M N 0.555 120.156 119.600 0.002 0.000 2.108 77 M HA -0.146 4.335 4.480 0.002 0.000 0.261 77 M C 1.792 178.095 176.300 0.006 0.000 1.066 77 M CA 1.520 56.820 55.300 -0.001 0.000 1.107 77 M CB -0.635 31.962 32.600 -0.005 0.000 1.356 77 M HN 0.132 nan 8.290 nan 0.000 0.406 78 L N -0.655 120.577 121.223 0.014 0.000 2.685 78 L HA 0.109 4.450 4.340 0.002 0.000 0.233 78 L C 1.827 178.709 176.870 0.019 0.000 1.173 78 L CA -0.132 54.719 54.840 0.018 0.000 0.961 78 L CB -0.265 41.809 42.059 0.025 0.000 1.217 78 L HN 0.242 nan 8.230 nan 0.000 0.478 79 I N -0.319 120.261 120.570 0.016 0.000 2.480 79 I HA -0.158 4.013 4.170 0.002 0.000 0.251 79 I C 2.140 178.264 176.117 0.012 0.000 1.124 79 I CA 0.821 62.130 61.300 0.015 0.000 1.444 79 I CB 0.117 38.124 38.000 0.013 0.000 1.098 79 I HN 0.318 nan 8.210 nan 0.000 0.428 80 E N 0.422 120.628 120.200 0.010 0.000 2.204 80 E HA -0.210 4.141 4.350 0.002 0.000 0.195 80 E C 2.263 178.868 176.600 0.009 0.000 0.990 80 E CA 1.123 57.528 56.400 0.007 0.000 0.821 80 E CB -0.143 29.559 29.700 0.003 0.000 0.750 80 E HN 0.358 nan 8.360 nan 0.000 0.477 81 V N 1.157 121.078 119.914 0.012 0.000 2.407 81 V HA -0.217 3.904 4.120 0.002 0.000 0.248 81 V C 2.138 178.243 176.094 0.018 0.000 1.055 81 V CA 2.033 64.342 62.300 0.016 0.000 1.049 81 V CB -0.211 31.625 31.823 0.022 0.000 0.662 81 V HN 0.280 nan 8.190 nan 0.000 0.455 82 A N -0.349 122.482 122.820 0.018 0.000 1.897 82 A HA -0.184 4.137 4.320 0.002 0.000 0.215 82 A C 2.354 179.946 177.584 0.013 0.000 1.181 82 A CA 1.893 53.940 52.037 0.017 0.000 0.620 82 A CB -0.627 18.383 19.000 0.017 0.000 0.821 82 A HN 0.603 nan 8.150 nan 0.000 0.443 83 K N -0.117 120.289 120.400 0.011 0.000 2.097 83 K HA -0.163 4.158 4.320 0.002 0.000 0.206 83 K C 2.119 178.723 176.600 0.007 0.000 1.049 83 K CA 2.022 58.313 56.287 0.008 0.000 0.933 83 K CB -0.327 32.177 32.500 0.006 0.000 0.717 83 K HN 0.641 nan 8.250 nan 0.000 0.442 84 T N -1.424 113.134 114.554 0.007 0.000 2.821 84 T HA -0.166 4.185 4.350 0.002 0.000 0.267 84 T C 1.928 176.633 174.700 0.007 0.000 1.046 84 T CA 1.169 63.273 62.100 0.006 0.000 1.139 84 T CB -0.211 68.660 68.868 0.005 0.000 0.871 84 T HN 0.172 nan 8.240 nan 0.000 0.454 85 Q N 1.310 121.116 119.800 0.010 0.000 2.311 85 Q HA 0.085 4.426 4.340 0.002 0.000 0.203 85 Q C 2.029 178.034 176.000 0.009 0.000 0.954 85 Q CA 1.121 56.930 55.803 0.011 0.000 0.885 85 Q CB -0.334 28.414 28.738 0.015 0.000 0.963 85 Q HN 0.727 nan 8.270 nan 0.000 0.471 86 E N -0.087 120.118 120.200 0.008 0.000 2.204 86 E HA -0.096 4.255 4.350 0.002 0.000 0.195 86 E C -0.076 176.527 176.600 0.005 0.000 0.990 86 E CA 0.558 56.962 56.400 0.007 0.000 0.821 86 E CB 0.129 29.833 29.700 0.006 0.000 0.750 86 E HN 0.164 nan 8.360 nan 0.000 0.477 87 K N 1.629 122.032 120.400 0.004 0.000 2.382 87 K HA -0.001 4.320 4.320 0.002 0.000 0.275 87 K C 0.061 176.663 176.600 0.003 0.000 1.009 87 K CA 0.044 56.332 56.287 0.003 0.000 0.970 87 K CB 0.847 33.348 32.500 0.002 0.000 0.934 87 K HN 0.049 nan 8.250 nan 0.000 0.479 88 E N 0.153 120.354 120.200 0.002 0.000 2.613 88 E HA -0.181 4.170 4.350 0.002 0.000 0.161 88 E C -0.369 176.233 176.600 0.003 0.000 1.664 88 E CA 0.333 56.734 56.400 0.002 0.000 0.661 88 E CB -1.396 28.306 29.700 0.003 0.000 1.098 88 E HN 0.430 nan 8.360 nan 0.000 0.364 89 V N 1.107 121.022 119.914 0.003 0.000 3.432 89 V HA 0.867 4.988 4.120 0.002 0.000 0.304 89 V C 1.187 177.283 176.094 0.004 0.000 1.107 89 V CA 0.672 62.974 62.300 0.003 0.000 1.153 89 V CB 1.362 33.186 31.823 0.002 0.000 1.072 89 V HN 1.165 nan 8.190 nan 0.000 0.485 90 G N 1.775 110.577 108.800 0.004 0.000 2.313 90 G HA2 0.412 4.373 3.960 0.002 0.000 0.296 90 G HA3 0.412 4.373 3.960 0.002 0.000 0.296 90 G C -0.565 174.338 174.900 0.005 0.000 1.356 90 G CA 0.217 45.320 45.100 0.004 0.000 0.833 90 G HN 1.047 nan 8.290 nan 0.000 0.552 91 D N -1.602 118.801 120.400 0.005 0.000 2.455 91 D HA 0.132 4.773 4.640 0.002 0.000 0.228 91 D C 2.014 178.318 176.300 0.008 0.000 1.070 91 D CA 1.245 55.249 54.000 0.006 0.000 0.881 91 D CB -0.367 40.435 40.800 0.005 0.000 1.087 91 D HN 0.837 nan 8.370 nan 0.000 0.498 92 G N 0.494 109.299 108.800 0.008 0.000 2.679 92 G HA2 -0.194 3.767 3.960 0.002 0.000 0.212 92 G HA3 -0.194 3.767 3.960 0.002 0.000 0.212 92 G C 1.495 176.402 174.900 0.012 0.000 1.137 92 G CA 1.310 46.416 45.100 0.009 0.000 0.787 92 G HN 0.439 nan 8.290 nan 0.000 0.534 93 T N 1.141 115.703 114.554 0.013 0.000 2.701 93 T HA -0.197 4.154 4.350 0.002 0.000 0.263 93 T C 2.691 177.402 174.700 0.019 0.000 1.040 93 T CA 2.720 64.830 62.100 0.016 0.000 1.147 93 T CB -0.734 68.142 68.868 0.014 0.000 0.865 93 T HN 0.349 nan 8.240 nan 0.000 0.426 94 T N -0.046 114.518 114.554 0.016 0.000 2.962 94 T HA -0.081 4.270 4.350 0.002 0.000 0.270 94 T C 2.218 176.929 174.700 0.019 0.000 1.088 94 T CA 1.821 63.932 62.100 0.018 0.000 1.127 94 T CB -1.208 67.670 68.868 0.015 0.000 0.883 94 T HN 0.649 nan 8.240 nan 0.000 0.493 95 T N 0.239 114.803 114.554 0.016 0.000 2.904 95 T HA 0.227 4.578 4.350 0.002 0.000 0.267 95 T C 2.208 176.919 174.700 0.019 0.000 1.059 95 T CA 0.785 62.894 62.100 0.014 0.000 1.137 95 T CB -0.608 68.266 68.868 0.010 0.000 0.879 95 T HN 0.463 nan 8.240 nan 0.000 0.467 96 A N 0.675 123.510 122.820 0.024 0.000 2.067 96 A HA 0.310 4.631 4.320 0.002 0.000 0.217 96 A C 2.436 180.047 177.584 0.046 0.000 1.156 96 A CA 0.857 52.914 52.037 0.034 0.000 0.683 96 A CB -0.552 18.468 19.000 0.034 0.000 0.808 96 A HN 0.437 nan 8.150 nan 0.000 0.455 97 V N -0.421 119.516 119.914 0.039 0.000 2.667 97 V HA -0.156 3.965 4.120 0.002 0.000 0.252 97 V C 2.429 178.551 176.094 0.047 0.000 1.065 97 V CA 1.647 63.974 62.300 0.046 0.000 1.083 97 V CB -0.404 31.440 31.823 0.035 0.000 0.692 97 V HN 0.368 nan 8.190 nan 0.000 0.468 98 V N -0.569 119.366 119.914 0.035 0.000 2.379 98 V HA -0.157 3.964 4.120 0.002 0.000 0.245 98 V C 2.433 178.543 176.094 0.027 0.000 1.044 98 V CA 1.816 64.132 62.300 0.027 0.000 1.036 98 V CB -0.007 31.825 31.823 0.015 0.000 0.664 98 V HN 0.444 nan 8.190 nan 0.000 0.453 99 V N 0.348 120.280 119.914 0.029 0.000 2.407 99 V HA -0.206 3.915 4.120 0.002 0.000 0.248 99 V C 2.522 178.651 176.094 0.058 0.000 1.055 99 V CA 2.275 64.586 62.300 0.017 0.000 1.049 99 V CB -0.281 31.555 31.823 0.021 0.000 0.662 99 V HN 0.495 nan 8.190 nan 0.000 0.455 100 A N -0.070 122.822 122.820 0.120 0.000 1.897 100 A HA 0.065 4.386 4.320 0.002 0.000 0.215 100 A C 2.275 179.965 177.584 0.178 0.000 1.181 100 A CA 1.472 53.636 52.037 0.212 0.000 0.620 100 A CB -1.237 17.871 19.000 0.181 0.000 0.821 100 A HN 0.683 nan 8.150 nan 0.000 0.443 101 G N -1.005 107.858 108.800 0.105 0.000 2.776 101 G HA2 0.035 3.996 3.960 0.002 0.000 0.209 101 G HA3 0.035 3.996 3.960 0.002 0.000 0.209 101 G C 1.260 176.198 174.900 0.062 0.000 1.145 101 G CA 1.160 46.309 45.100 0.082 0.000 0.791 101 G HN 0.527 nan 8.290 nan 0.000 0.530 102 E N -0.044 120.183 120.200 0.044 0.000 2.094 102 E HA 0.101 4.452 4.350 0.002 0.000 0.193 102 E C 2.222 178.817 176.600 -0.008 0.000 0.950 102 E CA -0.279 56.124 56.400 0.005 0.000 0.842 102 E CB -0.605 29.078 29.700 -0.029 0.000 0.816 102 E HN 0.059 nan 8.360 nan 0.000 0.465 103 L N 2.407 123.590 121.223 -0.067 0.000 2.127 103 L HA -0.115 4.226 4.340 0.002 0.000 0.211 103 L C 2.158 179.078 176.870 0.083 0.000 1.089 103 L CA 1.716 56.491 54.840 -0.109 0.000 0.757 103 L CB -1.084 40.677 42.059 -0.496 0.000 0.899 103 L HN 0.486 nan 8.230 nan 0.000 0.434 104 L N -1.108 120.230 121.223 0.191 0.000 2.357 104 L HA -0.233 4.108 4.340 0.002 0.000 0.220 104 L C 2.609 179.552 176.870 0.122 0.000 1.123 104 L CA 1.485 56.452 54.840 0.212 0.000 0.782 104 L CB -0.947 41.215 42.059 0.172 0.000 0.910 104 L HN 0.337 nan 8.230 nan 0.000 0.442 105 R N 1.930 122.476 120.500 0.077 0.000 2.055 105 R HA -0.199 4.142 4.340 0.002 0.000 0.228 105 R C 2.106 178.434 176.300 0.047 0.000 1.143 105 R CA 1.993 58.122 56.100 0.048 0.000 0.945 105 R CB -0.417 29.898 30.300 0.025 0.000 0.841 105 R HN 0.312 nan 8.270 nan 0.000 0.429 106 K N 0.554 120.977 120.400 0.037 0.000 2.362 106 K HA 0.063 4.384 4.320 0.002 0.000 0.200 106 K C 1.565 178.209 176.600 0.073 0.000 1.046 106 K CA 1.234 57.543 56.287 0.035 0.000 0.952 106 K CB -0.163 32.341 32.500 0.006 0.000 0.753 106 K HN 0.332 nan 8.250 nan 0.000 0.466 107 A N 0.782 123.671 122.820 0.116 0.000 1.984 107 A HA -0.042 4.279 4.320 0.002 0.000 0.214 107 A C 1.910 179.563 177.584 0.114 0.000 1.173 107 A CA 0.903 53.038 52.037 0.162 0.000 0.673 107 A CB -0.435 18.741 19.000 0.293 0.000 0.830 107 A HN 0.517 nan 8.150 nan 0.000 0.453 108 E N 0.395 120.649 120.200 0.089 0.000 2.072 108 E HA -0.224 4.127 4.350 0.002 0.000 0.190 108 E C 1.645 178.276 176.600 0.051 0.000 0.982 108 E CA 1.629 58.066 56.400 0.063 0.000 0.803 108 E CB -0.294 29.438 29.700 0.053 0.000 0.755 108 E HN 0.465 nan 8.360 nan 0.000 0.453 109 E N 1.547 121.776 120.200 0.048 0.000 2.004 109 E HA -0.004 4.347 4.350 0.002 0.000 0.192 109 E C 1.841 178.467 176.600 0.044 0.000 0.987 109 E CA 0.998 57.420 56.400 0.038 0.000 0.822 109 E CB -0.393 29.326 29.700 0.031 0.000 0.779 109 E HN 0.319 nan 8.360 nan 0.000 0.458 110 L N -1.444 119.810 121.223 0.052 0.000 6.136 110 L HA -0.316 4.025 4.340 0.002 0.000 0.053 110 L C 0.244 177.142 176.870 0.046 0.000 2.071 110 L CA 1.327 56.202 54.840 0.059 0.000 1.739 110 L CB -1.146 40.962 42.059 0.080 0.000 2.668 110 L HN 0.438 nan 8.230 nan 0.000 0.983 111 L N 2.652 123.904 121.223 0.050 0.000 2.449 111 L HA 0.111 4.452 4.340 0.002 0.000 0.266 111 L C 0.015 176.904 176.870 0.031 0.000 1.321 111 L CA 0.623 55.487 54.840 0.039 0.000 1.194 111 L CB -1.599 40.487 42.059 0.046 0.000 1.384 111 L HN 0.436 nan 8.230 nan 0.000 0.438 112 D N 4.210 124.625 120.400 0.025 0.000 2.356 112 D HA 0.071 4.712 4.640 0.002 0.000 0.272 112 D C 0.475 176.783 176.300 0.013 0.000 1.337 112 D CA 0.880 54.892 54.000 0.019 0.000 0.970 112 D CB 0.080 40.890 40.800 0.016 0.000 1.092 112 D HN 0.647 nan 8.370 nan 0.000 0.516 113 Q N 1.663 121.469 119.800 0.010 0.000 2.364 113 Q HA -0.172 4.169 4.340 0.002 0.000 0.272 113 Q C -1.533 174.463 176.000 -0.007 0.000 0.814 113 Q CA -0.051 55.753 55.803 0.001 0.000 1.152 113 Q CB -1.515 27.222 28.738 -0.001 0.000 1.104 113 Q HN 0.579 nan 8.270 nan 0.000 0.732 114 N N -0.808 117.891 118.700 -0.001 0.000 2.354 114 N HA 0.433 5.174 4.740 0.002 0.000 0.287 114 N C 0.713 176.215 175.510 -0.014 0.000 1.016 114 N CA 0.106 53.149 53.050 -0.012 0.000 0.871 114 N CB 1.977 40.473 38.487 0.014 0.000 1.299 114 N HN 0.135 nan 8.380 nan 0.000 0.482 115 V N 0.329 120.200 119.914 -0.072 0.000 3.217 115 V HA 0.107 4.228 4.120 0.002 0.000 0.264 115 V C 0.216 176.330 176.094 0.034 0.000 1.135 115 V CA 0.962 63.223 62.300 -0.066 0.000 1.142 115 V CB -1.112 30.619 31.823 -0.153 0.000 0.754 115 V HN 0.651 nan 8.190 nan 0.000 0.484 116 H N 2.830 121.906 119.070 0.010 0.000 2.818 116 H HA 0.330 4.886 4.556 0.002 0.000 0.269 116 H C -1.619 173.716 175.328 0.011 0.000 1.277 116 H CA -1.764 54.289 56.048 0.009 0.000 1.290 116 H CB 1.389 31.157 29.762 0.010 0.000 1.479 116 H HN 0.314 nan 8.280 nan 0.000 0.507 117 P HA -0.093 nan 4.420 nan 0.000 0.240 117 P C 1.467 178.774 177.300 0.012 0.000 1.190 117 P CA 0.560 63.691 63.100 0.052 0.000 0.781 117 P CB 0.239 31.951 31.700 0.020 0.000 0.931 118 T N -1.836 112.713 114.554 -0.009 0.000 2.848 118 T HA -0.154 4.197 4.350 0.002 0.000 0.269 118 T C 1.839 176.517 174.700 -0.038 0.000 1.081 118 T CA 0.952 63.011 62.100 -0.070 0.000 1.125 118 T CB -1.111 67.643 68.868 -0.191 0.000 0.848 118 T HN 0.089 nan 8.240 nan 0.000 0.503 119 I N -0.041 120.534 120.570 0.008 0.000 2.400 119 I HA 0.008 4.179 4.170 0.002 0.000 0.248 119 I C 2.658 178.810 176.117 0.059 0.000 1.109 119 I CA 0.393 61.714 61.300 0.035 0.000 1.425 119 I CB -0.236 37.802 38.000 0.063 0.000 1.094 119 I HN 0.102 nan 8.210 nan 0.000 0.425 120 V N 0.361 120.317 119.914 0.071 0.000 2.490 120 V HA -0.219 3.902 4.120 0.002 0.000 0.250 120 V C 2.387 178.534 176.094 0.088 0.000 1.061 120 V CA 1.827 64.206 62.300 0.132 0.000 1.064 120 V CB 0.154 32.053 31.823 0.125 0.000 0.670 120 V HN 0.363 nan 8.190 nan 0.000 0.461 121 V N -0.404 119.490 119.914 -0.033 0.000 2.358 121 V HA -0.233 3.888 4.120 0.002 0.000 0.246 121 V C 2.484 178.578 176.094 -0.001 0.000 1.047 121 V CA 2.427 64.681 62.300 -0.077 0.000 1.035 121 V CB -0.518 31.250 31.823 -0.092 0.000 0.658 121 V HN 0.570 nan 8.190 nan 0.000 0.452 122 K N -0.232 120.176 120.400 0.013 0.000 2.209 122 K HA -0.099 4.222 4.320 0.002 0.000 0.204 122 K C 2.015 178.633 176.600 0.030 0.000 1.048 122 K CA 1.312 57.608 56.287 0.015 0.000 0.940 122 K CB -0.547 31.964 32.500 0.018 0.000 0.729 122 K HN 0.660 nan 8.250 nan 0.000 0.451 123 G N -0.125 108.721 108.800 0.077 0.000 2.404 123 G HA2 -0.206 3.755 3.960 0.002 0.000 0.213 123 G HA3 -0.206 3.755 3.960 0.002 0.000 0.213 123 G C 1.259 176.142 174.900 -0.028 0.000 1.189 123 G CA 0.400 45.532 45.100 0.054 0.000 0.796 123 G HN 0.261 nan 8.290 nan 0.000 0.532 124 Y N 0.258 120.408 120.300 -0.251 0.000 2.181 124 Y HA -0.137 4.414 4.550 0.002 0.000 0.288 124 Y C 3.262 179.014 175.900 -0.245 0.000 1.146 124 Y CA 1.206 59.077 58.100 -0.383 0.000 1.164 124 Y CB 0.015 38.252 38.460 -0.372 0.000 0.982 124 Y HN 0.109 nan 8.280 nan 0.000 0.515 125 Q N 0.121 119.925 119.800 0.007 0.000 2.124 125 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 125 Q C 2.483 178.444 176.000 -0.065 0.000 0.977 125 Q CA 1.285 57.069 55.803 -0.032 0.000 0.850 125 Q CB -0.295 28.427 28.738 -0.026 0.000 0.901 125 Q HN 0.533 nan 8.270 nan 0.000 0.429 126 A N 0.479 123.251 122.820 -0.079 0.000 1.933 126 A HA -0.072 4.249 4.320 0.002 0.000 0.218 126 A C 2.240 179.732 177.584 -0.154 0.000 1.175 126 A CA 1.660 53.622 52.037 -0.125 0.000 0.628 126 A CB -0.542 18.380 19.000 -0.129 0.000 0.814 126 A HN 0.392 nan 8.150 nan 0.000 0.444 127 A N -0.327 122.399 122.820 -0.156 0.000 1.969 127 A HA 0.233 4.554 4.320 0.002 0.000 0.218 127 A C 2.390 179.911 177.584 -0.105 0.000 1.169 127 A CA 1.788 53.736 52.037 -0.149 0.000 0.635 127 A CB -0.718 18.141 19.000 -0.236 0.000 0.810 127 A HN 0.949 nan 8.150 nan 0.000 0.445 128 A N -0.728 122.036 122.820 -0.094 0.000 1.930 128 A HA -0.114 4.207 4.320 0.002 0.000 0.215 128 A C 2.061 179.611 177.584 -0.057 0.000 1.176 128 A CA 1.325 53.326 52.037 -0.060 0.000 0.632 128 A CB -0.426 18.547 19.000 -0.045 0.000 0.819 128 A HN 0.613 nan 8.150 nan 0.000 0.445 129 Q N -0.485 119.271 119.800 -0.073 0.000 2.224 129 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 129 Q C 1.590 177.543 176.000 -0.078 0.000 0.970 129 Q CA 0.969 56.729 55.803 -0.072 0.000 0.865 129 Q CB -0.048 28.637 28.738 -0.087 0.000 0.922 129 Q HN 0.363 nan 8.270 nan 0.000 0.445 130 K N 0.331 120.673 120.400 -0.096 0.000 2.228 130 K HA 0.032 4.353 4.320 0.002 0.000 0.202 130 K C 1.894 178.467 176.600 -0.045 0.000 1.051 130 K CA 0.877 57.114 56.287 -0.084 0.000 0.960 130 K CB -0.155 32.284 32.500 -0.102 0.000 0.743 130 K HN 0.136 nan 8.250 nan 0.000 0.458 131 A N 2.212 125.009 122.820 -0.040 0.000 1.902 131 A HA -0.231 4.090 4.320 0.002 0.000 0.217 131 A C 2.195 179.769 177.584 -0.016 0.000 1.181 131 A CA 1.734 53.758 52.037 -0.020 0.000 0.623 131 A CB -0.490 18.500 19.000 -0.017 0.000 0.818 131 A HN 0.526 nan 8.150 nan 0.000 0.443 132 Q N -1.118 118.669 119.800 -0.021 0.000 2.224 132 Q HA -0.147 4.194 4.340 0.002 0.000 0.203 132 Q C 1.819 177.811 176.000 -0.013 0.000 0.970 132 Q CA 1.341 57.135 55.803 -0.016 0.000 0.865 132 Q CB -0.290 28.436 28.738 -0.019 0.000 0.922 132 Q HN 0.658 nan 8.270 nan 0.000 0.445 133 E N 1.914 122.103 120.200 -0.018 0.000 2.046 133 E HA -0.137 4.214 4.350 0.002 0.000 0.190 133 E C 2.102 178.701 176.600 -0.003 0.000 0.982 133 E CA 1.222 57.614 56.400 -0.013 0.000 0.800 133 E CB -0.012 29.675 29.700 -0.022 0.000 0.756 133 E HN 0.588 nan 8.360 nan 0.000 0.449 134 L N 0.282 121.504 121.223 -0.001 0.000 2.465 134 L HA 0.014 4.355 4.340 0.002 0.000 0.224 134 L C 2.356 179.232 176.870 0.010 0.000 1.145 134 L CA 0.846 55.692 54.840 0.010 0.000 0.834 134 L CB -1.394 40.673 42.059 0.014 0.000 0.944 134 L HN 0.112 nan 8.230 nan 0.000 0.451 135 L N 0.960 122.185 121.223 0.004 0.000 2.046 135 L HA -0.073 4.268 4.340 0.002 0.000 0.208 135 L C 1.366 178.240 176.870 0.006 0.000 1.077 135 L CA 1.151 55.993 54.840 0.004 0.000 0.747 135 L CB -0.021 42.039 42.059 0.001 0.000 0.896 135 L HN 0.262 nan 8.230 nan 0.000 0.432 136 K N 1.432 121.836 120.400 0.005 0.000 2.416 136 K HA 0.081 4.402 4.320 0.002 0.000 0.283 136 K C 0.045 176.651 176.600 0.011 0.000 1.037 136 K CA 0.181 56.472 56.287 0.006 0.000 0.995 136 K CB 0.211 32.714 32.500 0.005 0.000 0.938 136 K HN 0.231 nan 8.250 nan 0.000 0.475 137 T N 1.688 116.249 114.554 0.011 0.000 2.591 137 T HA -0.078 4.273 4.350 0.002 0.000 0.245 137 T C 1.030 175.742 174.700 0.020 0.000 1.031 137 T CA -0.036 62.073 62.100 0.015 0.000 1.187 137 T CB 0.047 68.923 68.868 0.012 0.000 1.014 137 T HN 0.400 nan 8.240 nan 0.000 0.488 138 I N 1.103 121.691 120.570 0.030 0.000 4.312 138 I HA 0.202 4.373 4.170 0.002 0.000 0.324 138 I C 2.370 178.524 176.117 0.062 0.000 1.298 138 I CA 0.187 61.513 61.300 0.045 0.000 1.231 138 I CB -1.439 36.595 38.000 0.058 0.000 1.152 138 I HN 0.758 nan 8.210 nan 0.000 0.421 139 A N 0.321 123.174 122.820 0.055 0.000 1.877 139 A HA -0.225 4.096 4.320 0.002 0.000 0.216 139 A C 2.237 179.846 177.584 0.043 0.000 1.186 139 A CA 2.100 54.175 52.037 0.063 0.000 0.620 139 A CB -0.780 18.246 19.000 0.044 0.000 0.822 139 A HN 0.586 nan 8.150 nan 0.000 0.443 140 C N -2.430 116.885 119.300 0.024 0.000 5.885 140 C HA -0.376 4.085 4.460 0.002 0.000 0.328 140 C C 2.295 177.291 174.990 0.010 0.000 2.431 140 C CA 2.834 61.858 59.018 0.010 0.000 2.195 140 C CB -2.013 25.724 27.740 -0.006 0.000 3.234 140 C HN 0.928 nan 8.230 nan 0.000 0.262 141 E N 1.346 121.557 120.200 0.017 0.000 2.005 141 E HA -0.148 4.203 4.350 0.002 0.000 0.198 141 E C 1.709 178.318 176.600 0.014 0.000 1.010 141 E CA 3.326 59.736 56.400 0.017 0.000 0.825 141 E CB -0.829 28.887 29.700 0.026 0.000 0.769 141 E HN 0.692 nan 8.360 nan 0.000 0.456 142 V N -0.023 119.902 119.914 0.017 0.000 2.535 142 V HA 0.129 4.250 4.120 0.002 0.000 0.246 142 V C 1.869 177.970 176.094 0.011 0.000 1.045 142 V CA 1.139 63.446 62.300 0.013 0.000 1.058 142 V CB -1.242 30.589 31.823 0.014 0.000 0.689 142 V HN 0.707 nan 8.190 nan 0.000 0.461 143 G N 0.500 109.309 108.800 0.014 0.000 2.574 143 G HA2 -0.268 3.693 3.960 0.002 0.000 0.301 143 G HA3 -0.268 3.693 3.960 0.002 0.000 0.301 143 G C 0.895 175.801 174.900 0.010 0.000 1.166 143 G CA 0.758 45.865 45.100 0.011 0.000 0.971 143 G HN 1.250 nan 8.290 nan 0.000 0.542 144 A N -0.456 122.369 122.820 0.008 0.000 2.263 144 A HA 0.540 4.861 4.320 0.002 0.000 0.200 144 A C 1.134 178.721 177.584 0.005 0.000 1.428 144 A CA 1.234 53.275 52.037 0.006 0.000 1.050 144 A CB 0.044 19.047 19.000 0.005 0.000 1.226 144 A HN 1.435 nan 8.150 nan 0.000 0.501 145 Q N 1.017 120.820 119.800 0.005 0.000 2.263 145 Q HA 0.475 4.816 4.340 0.002 0.000 0.270 145 Q C -1.088 174.915 176.000 0.004 0.000 1.104 145 Q CA 0.213 56.018 55.803 0.004 0.000 0.909 145 Q CB 0.395 29.135 28.738 0.003 0.000 1.214 145 Q HN 0.217 nan 8.270 nan 0.000 0.400 146 D N 1.763 122.165 120.400 0.003 0.000 2.926 146 D HA 0.057 4.698 4.640 0.002 0.000 0.272 146 D C -1.226 175.075 176.300 0.001 0.000 1.172 146 D CA -0.682 53.320 54.000 0.002 0.000 0.731 146 D CB 1.171 41.973 40.800 0.003 0.000 1.282 146 D HN 0.451 nan 8.370 nan 0.000 0.430 147 K N 1.311 121.711 120.400 0.000 0.000 2.436 147 K HA 0.083 4.404 4.320 0.002 0.000 0.275 147 K C 0.909 177.509 176.600 -0.000 0.000 0.999 147 K CA -0.139 56.148 56.287 -0.000 0.000 0.980 147 K CB 0.905 33.404 32.500 -0.001 0.000 0.919 147 K HN 0.556 nan 8.250 nan 0.000 0.484 148 E N 1.974 122.174 120.200 -0.000 0.000 2.204 148 E HA -0.160 4.191 4.350 0.002 0.000 0.194 148 E C 1.600 178.199 176.600 -0.001 0.000 0.989 148 E CA 0.667 57.066 56.400 -0.000 0.000 0.824 148 E CB 0.119 29.819 29.700 -0.000 0.000 0.756 148 E HN 0.638 nan 8.360 nan 0.000 0.477 149 I N 0.174 120.743 120.570 -0.002 0.000 2.423 149 I HA -0.241 3.930 4.170 0.002 0.000 0.254 149 I C 2.270 178.384 176.117 -0.003 0.000 1.151 149 I CA 0.825 62.123 61.300 -0.003 0.000 1.421 149 I CB -1.349 36.648 38.000 -0.004 0.000 1.079 149 I HN 0.227 nan 8.210 nan 0.000 0.431 150 L N 2.570 123.792 121.223 -0.003 0.000 1.994 150 L HA -0.185 4.156 4.340 0.002 0.000 0.208 150 L C 2.789 179.658 176.870 -0.002 0.000 1.071 150 L CA 3.078 57.916 54.840 -0.002 0.000 0.745 150 L CB -1.433 40.626 42.059 -0.001 0.000 0.892 150 L HN 0.525 nan 8.230 nan 0.000 0.431 151 T N -3.030 111.524 114.554 -0.001 0.000 2.881 151 T HA -0.205 4.146 4.350 0.002 0.000 0.270 151 T C 1.838 176.537 174.700 -0.001 0.000 1.068 151 T CA 1.343 63.443 62.100 -0.000 0.000 1.131 151 T CB -0.259 68.610 68.868 0.001 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.479 152 K N 0.909 121.307 120.400 -0.002 0.000 2.062 152 K HA 0.117 4.438 4.320 0.002 0.000 0.205 152 K C 2.327 178.924 176.600 -0.004 0.000 1.051 152 K CA 1.413 57.698 56.287 -0.003 0.000 0.941 152 K CB -0.470 32.027 32.500 -0.004 0.000 0.719 152 K HN 0.543 nan 8.250 nan 0.000 0.440 153 I N -0.307 120.260 120.570 -0.005 0.000 2.394 153 I HA -0.133 4.038 4.170 0.002 0.000 0.251 153 I C 2.170 178.284 176.117 -0.005 0.000 1.136 153 I CA 1.387 62.684 61.300 -0.006 0.000 1.425 153 I CB -0.411 37.585 38.000 -0.007 0.000 1.079 153 I HN -0.009 nan 8.210 nan 0.000 0.425 154 A N 0.918 123.736 122.820 -0.003 0.000 1.883 154 A HA -0.206 4.115 4.320 0.002 0.000 0.217 154 A C 2.386 179.969 177.584 -0.002 0.000 1.186 154 A CA 2.336 54.372 52.037 -0.002 0.000 0.624 154 A CB -0.860 18.140 19.000 -0.000 0.000 0.822 154 A HN 0.563 nan 8.150 nan 0.000 0.444 155 M N 0.675 120.273 119.600 -0.002 0.000 2.296 155 M HA -0.100 4.381 4.480 0.002 0.000 0.265 155 M C 2.207 178.505 176.300 -0.003 0.000 1.064 155 M CA 2.232 57.531 55.300 -0.002 0.000 1.109 155 M CB -1.261 31.338 32.600 -0.002 0.000 1.396 155 M HN 0.682 nan 8.290 nan 0.000 0.430 156 T N -3.089 111.462 114.554 -0.004 0.000 3.055 156 T HA 0.022 4.373 4.350 0.002 0.000 0.265 156 T C 1.871 176.568 174.700 -0.005 0.000 1.111 156 T CA 1.365 63.462 62.100 -0.005 0.000 1.118 156 T CB -0.247 68.617 68.868 -0.007 0.000 0.909 156 T HN 0.269 nan 8.240 nan 0.000 0.501 157 S N 1.641 117.338 115.700 -0.004 0.000 2.387 157 S HA 0.117 4.588 4.470 0.002 0.000 0.226 157 S C 1.975 176.574 174.600 -0.003 0.000 1.026 157 S CA 1.169 59.366 58.200 -0.004 0.000 0.972 157 S CB -0.401 62.797 63.200 -0.004 0.000 0.814 157 S HN 0.801 nan 8.310 nan 0.000 0.477 158 I N -0.802 119.767 120.570 -0.001 0.000 2.339 158 I HA -0.030 4.141 4.170 0.002 0.000 0.245 158 I C 1.590 177.707 176.117 -0.001 0.000 1.096 158 I CA 1.107 62.407 61.300 -0.000 0.000 1.408 158 I CB -1.316 36.685 38.000 0.001 0.000 1.092 158 I HN 0.142 nan 8.210 nan 0.000 0.423 159 T N 1.004 115.557 114.554 -0.002 0.000 13.199 159 T HA -0.331 4.020 4.350 0.002 0.000 0.419 159 T C 1.076 175.776 174.700 -0.001 0.000 1.441 159 T CA 2.261 64.360 62.100 -0.002 0.000 2.362 159 T CB -1.883 66.983 68.868 -0.003 0.000 2.811 159 T HN 0.884 nan 8.240 nan 0.000 0.634 160 G N -0.043 108.757 108.800 -0.000 0.000 5.364 160 G HA2 0.509 4.470 3.960 0.002 0.000 0.220 160 G HA3 0.509 4.470 3.960 0.002 0.000 0.220 160 G C 0.271 175.173 174.900 0.002 0.000 0.838 160 G CA 0.972 46.072 45.100 0.001 0.000 0.727 160 G HN 0.630 nan 8.290 nan 0.000 0.303 161 K N -0.691 119.710 120.400 0.002 0.000 9.558 161 K HA -0.269 4.052 4.320 0.002 0.000 0.506 161 K C 1.912 178.513 176.600 0.003 0.000 0.377 161 K CA 2.344 58.633 56.287 0.003 0.000 1.944 161 K CB -1.500 31.002 32.500 0.004 0.000 0.745 161 K HN 0.705 nan 8.250 nan 0.000 1.070 162 G N 0.064 108.867 108.800 0.004 0.000 3.194 162 G HA2 0.252 4.213 3.960 0.002 0.000 0.208 162 G HA3 0.252 4.213 3.960 0.002 0.000 0.208 162 G C 0.172 175.074 174.900 0.003 0.000 1.240 162 G CA 0.493 45.596 45.100 0.005 0.000 1.044 162 G HN 0.651 nan 8.290 nan 0.000 0.495 163 A N 0.414 123.235 122.820 0.001 0.000 2.488 163 A HA 0.447 4.768 4.320 0.002 0.000 0.249 163 A C 1.446 179.029 177.584 -0.000 0.000 1.083 163 A CA 0.360 52.397 52.037 -0.000 0.000 0.768 163 A CB 0.478 19.477 19.000 -0.002 0.000 1.017 163 A HN 0.544 nan 8.150 nan 0.000 0.496 164 E N 2.679 122.878 120.200 -0.001 0.000 2.051 164 E HA -0.171 4.180 4.350 0.002 0.000 0.192 164 E C 0.840 177.438 176.600 -0.003 0.000 0.991 164 E CA 1.721 58.120 56.400 -0.001 0.000 0.799 164 E CB -0.057 29.643 29.700 -0.001 0.000 0.748 164 E HN 0.550 nan 8.360 nan 0.000 0.449 165 K N 0.721 121.118 120.400 -0.005 0.000 2.244 165 K HA 0.403 4.724 4.320 0.002 0.000 0.263 165 K C -0.314 176.281 176.600 -0.007 0.000 1.103 165 K CA -0.026 56.257 56.287 -0.007 0.000 0.966 165 K CB 0.545 33.040 32.500 -0.008 0.000 1.429 165 K HN 0.242 nan 8.250 nan 0.000 0.434 166 A N 4.441 127.257 122.820 -0.007 0.000 2.028 166 A HA -0.076 4.245 4.320 0.002 0.000 0.207 166 A C 0.612 178.190 177.584 -0.011 0.000 1.396 166 A CA 0.955 52.988 52.037 -0.008 0.000 1.257 166 A CB -0.447 18.548 19.000 -0.008 0.000 0.752 166 A HN 0.911 nan 8.150 nan 0.000 0.549 167 K N -1.237 119.157 120.400 -0.010 0.000 1.839 167 K HA 0.069 4.390 4.320 0.002 0.000 0.311 167 K C -0.080 176.513 176.600 -0.011 0.000 1.042 167 K CA 0.239 56.519 56.287 -0.012 0.000 0.518 167 K CB -0.102 32.389 32.500 -0.015 0.000 3.438 167 K HN 0.248 nan 8.250 nan 0.000 1.216 168 E N 2.136 122.329 120.200 -0.012 0.000 2.379 168 E HA 0.026 4.377 4.350 0.002 0.000 0.209 168 E C 0.670 177.263 176.600 -0.012 0.000 1.284 168 E CA 0.089 56.482 56.400 -0.012 0.000 1.333 168 E CB 0.423 30.115 29.700 -0.012 0.000 1.307 168 E HN 0.149 nan 8.360 nan 0.000 0.441 169 K N 1.510 121.904 120.400 -0.011 0.000 2.442 169 K HA -0.075 4.246 4.320 0.002 0.000 0.198 169 K C 1.727 178.320 176.600 -0.012 0.000 1.042 169 K CA 0.406 56.686 56.287 -0.012 0.000 0.958 169 K CB -0.486 32.007 32.500 -0.011 0.000 0.766 169 K HN 0.613 nan 8.250 nan 0.000 0.474 170 L N -0.300 120.917 121.223 -0.011 0.000 2.293 170 L HA -0.344 3.997 4.340 0.002 0.000 0.250 170 L C 1.879 178.743 176.870 -0.010 0.000 1.091 170 L CA 2.532 57.366 54.840 -0.010 0.000 0.838 170 L CB -1.442 40.611 42.059 -0.010 0.000 0.949 170 L HN 0.043 nan 8.230 nan 0.000 0.427 171 A N -0.782 122.032 122.820 -0.011 0.000 2.186 171 A HA -0.156 4.165 4.320 0.002 0.000 0.219 171 A C 1.999 179.575 177.584 -0.013 0.000 1.159 171 A CA 1.663 53.694 52.037 -0.011 0.000 0.680 171 A CB -0.680 18.314 19.000 -0.011 0.000 0.787 171 A HN 0.805 nan 8.150 nan 0.000 0.467 172 E N 0.196 120.388 120.200 -0.015 0.000 2.001 172 E HA -0.146 4.205 4.350 0.002 0.000 0.195 172 E C 1.958 178.548 176.600 -0.017 0.000 1.002 172 E CA 1.148 57.538 56.400 -0.018 0.000 0.819 172 E CB -0.417 29.272 29.700 -0.019 0.000 0.769 172 E HN 0.543 nan 8.360 nan 0.000 0.454 173 I N 1.310 121.871 120.570 -0.015 0.000 2.567 173 I HA -0.203 3.968 4.170 0.002 0.000 0.257 173 I C 2.371 178.481 176.117 -0.011 0.000 1.184 173 I CA 0.706 61.998 61.300 -0.013 0.000 1.451 173 I CB -0.788 37.205 38.000 -0.012 0.000 1.089 173 I HN 0.120 nan 8.210 nan 0.000 0.441 174 I N 0.487 121.050 120.570 -0.011 0.000 2.333 174 I HA -0.144 4.027 4.170 0.002 0.000 0.246 174 I C 2.544 178.656 176.117 -0.009 0.000 1.106 174 I CA 0.991 62.286 61.300 -0.009 0.000 1.411 174 I CB -0.351 37.644 38.000 -0.008 0.000 1.082 174 I HN -0.018 nan 8.210 nan 0.000 0.420 175 V N 1.040 120.947 119.914 -0.011 0.000 2.332 175 V HA -0.265 3.856 4.120 0.002 0.000 0.248 175 V C 2.352 178.439 176.094 -0.011 0.000 1.055 175 V CA 1.660 63.953 62.300 -0.011 0.000 1.038 175 V CB -0.720 31.094 31.823 -0.014 0.000 0.651 175 V HN 0.314 nan 8.190 nan 0.000 0.450 176 E N 0.391 120.584 120.200 -0.012 0.000 2.204 176 E HA -0.100 4.251 4.350 0.002 0.000 0.195 176 E C 2.152 178.747 176.600 -0.007 0.000 0.990 176 E CA 1.316 57.710 56.400 -0.011 0.000 0.821 176 E CB -0.523 29.169 29.700 -0.013 0.000 0.750 176 E HN 0.619 nan 8.360 nan 0.000 0.477 177 A N 0.030 122.846 122.820 -0.007 0.000 1.975 177 A HA -0.028 4.293 4.320 0.002 0.000 0.215 177 A C 2.291 179.873 177.584 -0.003 0.000 1.170 177 A CA 0.663 52.697 52.037 -0.004 0.000 0.656 177 A CB -0.215 18.782 19.000 -0.005 0.000 0.821 177 A HN 0.144 nan 8.150 nan 0.000 0.449 178 V N -0.355 119.556 119.914 -0.004 0.000 2.626 178 V HA -0.165 3.956 4.120 0.002 0.000 0.252 178 V C 2.680 178.773 176.094 -0.001 0.000 1.067 178 V CA 2.161 64.459 62.300 -0.003 0.000 1.081 178 V CB -0.505 31.315 31.823 -0.004 0.000 0.686 178 V HN 0.610 nan 8.190 nan 0.000 0.468 179 S N -0.112 115.587 115.700 -0.002 0.000 2.362 179 S HA -0.038 4.433 4.470 0.002 0.000 0.221 179 S C 2.216 176.817 174.600 0.003 0.000 1.032 179 S CA 1.184 59.385 58.200 0.001 0.000 0.973 179 S CB -0.268 62.931 63.200 -0.002 0.000 0.849 179 S HN 0.576 nan 8.310 nan 0.000 0.465 180 A N 0.884 123.705 122.820 0.001 0.000 1.986 180 A HA -0.076 4.245 4.320 0.002 0.000 0.220 180 A C 2.321 179.907 177.584 0.002 0.000 1.171 180 A CA 1.795 53.833 52.037 0.002 0.000 0.640 180 A CB -1.165 17.835 19.000 0.000 0.000 0.811 180 A HN 0.562 nan 8.150 nan 0.000 0.451 181 V N -0.799 119.116 119.914 0.001 0.000 2.759 181 V HA -0.121 4.000 4.120 0.002 0.000 0.256 181 V C 2.228 178.324 176.094 0.003 0.000 1.080 181 V CA 2.054 64.355 62.300 0.002 0.000 1.101 181 V CB -0.053 31.770 31.823 0.001 0.000 0.698 181 V HN 0.334 nan 8.190 nan 0.000 0.477 182 V N 0.349 120.265 119.914 0.004 0.000 2.548 182 V HA -0.176 3.945 4.120 0.002 0.000 0.249 182 V C 2.230 178.328 176.094 0.006 0.000 1.055 182 V CA 2.636 64.940 62.300 0.006 0.000 1.065 182 V CB -0.210 31.618 31.823 0.008 0.000 0.681 182 V HN 0.809 nan 8.190 nan 0.000 0.462 183 D N 0.289 120.693 120.400 0.006 0.000 2.077 183 D HA -0.173 4.468 4.640 0.002 0.000 0.196 183 D C 1.177 177.479 176.300 0.003 0.000 0.986 183 D CA 1.449 55.452 54.000 0.006 0.000 0.829 183 D CB -0.278 40.526 40.800 0.006 0.000 0.983 183 D HN 0.558 nan 8.370 nan 0.000 0.453 184 D N -0.428 119.974 120.400 0.002 0.000 2.810 184 D HA -0.226 4.415 4.640 0.002 0.000 0.224 184 D C 0.195 176.495 176.300 0.001 0.000 1.222 184 D CA 0.697 54.697 54.000 0.001 0.000 0.698 184 D CB -0.880 39.921 40.800 0.001 0.000 0.961 184 D HN 0.385 nan 8.370 nan 0.000 0.403 185 E N 0.097 120.297 120.200 0.000 0.000 2.460 185 E HA 0.330 4.681 4.350 0.002 0.000 0.200 185 E C 1.825 178.425 176.600 -0.001 0.000 1.011 185 E CA 0.930 57.330 56.400 -0.000 0.000 0.912 185 E CB 0.047 29.747 29.700 -0.001 0.000 0.953 185 E HN 0.560 nan 8.360 nan 0.000 0.494 186 G N 0.933 109.732 108.800 -0.000 0.000 2.213 186 G HA2 -0.368 3.593 3.960 0.002 0.000 0.236 186 G HA3 -0.368 3.593 3.960 0.002 0.000 0.236 186 G C 0.967 175.867 174.900 -0.001 0.000 0.991 186 G CA 0.715 45.815 45.100 -0.000 0.000 0.629 186 G HN 0.422 nan 8.290 nan 0.000 0.517 187 K N -2.010 118.389 120.400 -0.001 0.000 2.824 187 K HA 0.383 4.704 4.320 0.002 0.000 0.178 187 K C 1.685 178.285 176.600 -0.001 0.000 1.749 187 K CA 0.561 56.848 56.287 -0.001 0.000 1.342 187 K CB -0.213 32.286 32.500 -0.001 0.000 1.902 187 K HN 0.284 nan 8.250 nan 0.000 0.618 188 V N 4.285 124.199 119.914 -0.001 0.000 2.720 188 V HA -0.241 3.880 4.120 0.002 0.000 0.256 188 V C 2.097 178.191 176.094 0.000 0.000 1.082 188 V CA 2.322 64.622 62.300 -0.001 0.000 1.101 188 V CB -0.823 30.999 31.823 -0.001 0.000 0.693 188 V HN 0.523 nan 8.190 nan 0.000 0.479 189 D N 1.961 122.361 120.400 0.001 0.000 2.149 189 D HA -0.244 4.397 4.640 0.002 0.000 0.201 189 D C 1.859 178.160 176.300 0.000 0.000 0.972 189 D CA 1.450 55.451 54.000 0.001 0.000 0.835 189 D CB -0.271 40.530 40.800 0.001 0.000 0.966 189 D HN 0.624 nan 8.370 nan 0.000 0.476 190 K N 0.253 120.653 120.400 -0.000 0.000 2.432 190 K HA -0.029 4.292 4.320 0.002 0.000 0.196 190 K C 0.864 177.464 176.600 -0.001 0.000 1.038 190 K CA 0.668 56.955 56.287 -0.001 0.000 0.986 190 K CB 0.224 32.724 32.500 -0.001 0.000 0.782 190 K HN -0.117 nan 8.250 nan 0.000 0.485 191 D N 1.769 122.168 120.400 -0.001 0.000 2.194 191 D HA -0.062 4.579 4.640 0.002 0.000 0.204 191 D C 1.966 178.266 176.300 0.000 0.000 0.964 191 D CA 0.873 54.872 54.000 -0.001 0.000 0.846 191 D CB -0.003 40.796 40.800 -0.001 0.000 0.962 191 D HN 0.319 nan 8.370 nan 0.000 0.490 192 L N -0.110 121.114 121.223 0.001 0.000 2.044 192 L HA 0.032 4.373 4.340 0.002 0.000 0.205 192 L C 2.297 179.168 176.870 0.002 0.000 1.075 192 L CA 1.172 56.014 54.840 0.003 0.000 0.747 192 L CB -1.417 40.645 42.059 0.005 0.000 0.903 192 L HN -0.013 nan 8.230 nan 0.000 0.435 193 I N -1.218 119.352 120.570 0.000 0.000 2.567 193 I HA -0.117 4.054 4.170 0.002 0.000 0.257 193 I C 1.545 177.661 176.117 -0.002 0.000 1.184 193 I CA 0.456 61.755 61.300 -0.002 0.000 1.451 193 I CB -0.891 37.107 38.000 -0.003 0.000 1.089 193 I HN 0.302 nan 8.210 nan 0.000 0.441 194 K N 2.535 122.934 120.400 -0.001 0.000 2.561 194 K HA -0.053 4.268 4.320 0.002 0.000 0.280 194 K C 0.357 176.957 176.600 0.001 0.000 0.975 194 K CA 0.689 56.976 56.287 -0.001 0.000 1.024 194 K CB 1.175 33.675 32.500 -0.000 0.000 0.883 194 K HN 0.370 nan 8.250 nan 0.000 0.496 195 I N -0.759 119.811 120.570 -0.001 0.000 1.736 195 I HA -0.217 3.954 4.170 0.002 0.000 0.272 195 I C -0.030 176.086 176.117 -0.002 0.000 2.085 195 I CA 0.525 61.825 61.300 0.001 0.000 2.053 195 I CB -1.556 36.448 38.000 0.007 0.000 2.324 195 I HN 0.779 nan 8.210 nan 0.000 0.548 196 E N 0.476 120.676 120.200 -0.001 0.000 2.437 196 E HA 0.704 5.055 4.350 0.002 0.000 0.253 196 E C -0.799 175.796 176.600 -0.008 0.000 0.905 196 E CA -0.380 56.018 56.400 -0.004 0.000 0.871 196 E CB 2.572 32.273 29.700 0.001 0.000 1.649 196 E HN 0.248 nan 8.360 nan 0.000 0.422 197 K N -0.014 120.380 120.400 -0.009 0.000 2.078 197 K HA 0.219 4.540 4.320 0.002 0.000 0.250 197 K C -0.773 175.822 176.600 -0.008 0.000 0.774 197 K CA 0.299 56.580 56.287 -0.011 0.000 0.630 197 K CB 0.237 32.729 32.500 -0.014 0.000 1.548 197 K HN 0.496 nan 8.250 nan 0.000 0.424 198 K N -0.405 119.991 120.400 -0.008 0.000 2.076 198 K HA -0.300 4.021 4.320 0.002 0.000 0.110 198 K C -0.449 176.152 176.600 0.002 0.000 1.313 198 K CA 1.764 58.050 56.287 -0.002 0.000 0.536 198 K CB -2.229 30.271 32.500 0.001 0.000 0.519 198 K HN 0.821 nan 8.250 nan 0.000 0.982 199 S N 0.040 115.745 115.700 0.009 0.000 3.682 199 S HA -0.049 4.422 4.470 0.002 0.000 0.354 199 S C 0.035 174.645 174.600 0.016 0.000 1.034 199 S CA 0.915 59.125 58.200 0.016 0.000 1.084 199 S CB -1.654 61.558 63.200 0.020 0.000 0.903 199 S HN 1.107 nan 8.310 nan 0.000 0.470 200 G N -0.683 108.124 108.800 0.012 0.000 2.704 200 G HA2 0.738 4.699 3.960 0.002 0.000 0.293 200 G HA3 0.738 4.699 3.960 0.002 0.000 0.293 200 G C -0.657 174.250 174.900 0.011 0.000 1.421 200 G CA -0.044 45.062 45.100 0.010 0.000 0.870 200 G HN 0.877 nan 8.290 nan 0.000 0.492 201 A N 0.874 123.700 122.820 0.011 0.000 2.450 201 A HA 0.710 5.031 4.320 0.002 0.000 0.255 201 A C 1.190 178.778 177.584 0.007 0.000 1.096 201 A CA 1.085 53.128 52.037 0.010 0.000 0.778 201 A CB -0.506 18.501 19.000 0.011 0.000 1.031 201 A HN 2.235 nan 8.150 nan 0.000 0.494 202 S N -0.049 115.655 115.700 0.008 0.000 3.486 202 S HA -0.202 4.269 4.470 0.002 0.000 0.632 202 S C 0.176 174.780 174.600 0.005 0.000 2.553 202 S CA 1.227 59.431 58.200 0.006 0.000 2.974 202 S CB -1.337 61.865 63.200 0.004 0.000 0.320 202 S HN 1.159 nan 8.310 nan 0.000 1.613 203 I N 1.076 121.648 120.570 0.003 0.000 3.850 203 I HA 0.665 4.836 4.170 0.002 0.000 0.272 203 I C -0.190 175.925 176.117 -0.003 0.000 1.109 203 I CA -0.107 61.194 61.300 0.001 0.000 1.282 203 I CB 0.998 39.000 38.000 0.004 0.000 1.337 203 I HN 0.852 nan 8.210 nan 0.000 0.438 204 D N -0.345 120.052 120.400 -0.004 0.000 4.144 204 D HA -0.130 4.511 4.640 0.002 0.000 0.235 204 D C -1.515 174.778 176.300 -0.010 0.000 1.572 204 D CA -0.204 53.791 54.000 -0.007 0.000 1.132 204 D CB -0.646 40.149 40.800 -0.007 0.000 0.751 204 D HN 0.469 nan 8.370 nan 0.000 0.910 205 D N 0.743 121.136 120.400 -0.013 0.000 2.317 205 D HA 0.528 5.169 4.640 0.002 0.000 0.234 205 D C -0.544 175.743 176.300 -0.022 0.000 1.112 205 D CA 0.382 54.372 54.000 -0.016 0.000 0.840 205 D CB 0.475 41.266 40.800 -0.015 0.000 1.078 205 D HN 0.436 nan 8.370 nan 0.000 0.486 206 T N 0.591 115.130 114.554 -0.026 0.000 2.885 206 T HA 0.633 4.984 4.350 0.002 0.000 0.322 206 T C -0.703 173.974 174.700 -0.037 0.000 1.387 206 T CA -0.959 61.120 62.100 -0.036 0.000 1.041 206 T CB 2.991 71.834 68.868 -0.041 0.000 1.287 206 T HN 0.304 nan 8.240 nan 0.000 0.491 207 E N 0.646 120.818 120.200 -0.047 0.000 2.421 207 E HA 0.359 4.710 4.350 0.002 0.000 0.278 207 E C 0.068 176.636 176.600 -0.054 0.000 1.141 207 E CA -0.014 56.360 56.400 -0.044 0.000 0.880 207 E CB 1.846 31.526 29.700 -0.032 0.000 1.381 207 E HN 1.546 nan 8.360 nan 0.000 0.436 208 L N 1.188 122.384 121.223 -0.046 0.000 2.351 208 L HA -0.234 4.107 4.340 0.002 0.000 0.457 208 L C 0.620 177.459 176.870 -0.053 0.000 1.140 208 L CA 1.632 56.444 54.840 -0.046 0.000 3.307 208 L CB -1.206 40.825 42.059 -0.046 0.000 0.873 208 L HN 0.729 nan 8.230 nan 0.000 0.811 209 I N 1.207 121.729 120.570 -0.080 0.000 6.267 209 I HA -0.382 3.789 4.170 0.002 0.000 0.126 209 I C 1.613 177.698 176.117 -0.053 0.000 1.812 209 I CA 2.157 63.404 61.300 -0.089 0.000 2.110 209 I CB -1.179 36.788 38.000 -0.054 0.000 3.441 209 I HN 0.991 nan 8.210 nan 0.000 0.191 210 K N 1.622 121.987 120.400 -0.058 0.000 2.274 210 K HA -0.293 4.028 4.320 0.002 0.000 0.197 210 K C 1.366 177.943 176.600 -0.038 0.000 0.690 210 K CA 3.239 59.499 56.287 -0.045 0.000 1.049 210 K CB -1.697 30.776 32.500 -0.046 0.000 0.632 210 K HN 0.559 nan 8.250 nan 0.000 0.835 211 G N -1.374 107.403 108.800 -0.038 0.000 2.762 211 G HA2 0.312 4.273 3.960 0.002 0.000 0.209 211 G HA3 0.312 4.273 3.960 0.002 0.000 0.209 211 G C -0.462 174.426 174.900 -0.021 0.000 1.134 211 G CA 0.560 45.624 45.100 -0.060 0.000 0.781 211 G HN 0.714 nan 8.290 nan 0.000 0.528 212 V N 1.195 121.125 119.914 0.026 0.000 2.809 212 V HA 0.383 4.504 4.120 0.002 0.000 0.290 212 V C -0.172 175.990 176.094 0.113 0.000 1.305 212 V CA -0.818 61.516 62.300 0.058 0.000 0.939 212 V CB 1.550 33.407 31.823 0.056 0.000 1.081 212 V HN 0.092 nan 8.190 nan 0.000 0.439 213 L N 6.427 127.706 121.223 0.093 0.000 2.433 213 L HA 0.227 4.568 4.340 0.002 0.000 0.200 213 L C 1.762 178.690 176.870 0.096 0.000 1.059 213 L CA 2.210 57.124 54.840 0.123 0.000 0.835 213 L CB 0.203 42.311 42.059 0.082 0.000 1.076 213 L HN 0.678 nan 8.230 nan 0.000 0.481 214 V N 0.849 120.796 119.914 0.055 0.000 1.596 214 V HA -0.410 3.711 4.120 0.002 0.000 0.018 214 V C -0.058 176.053 176.094 0.029 0.000 0.590 214 V CA 2.391 64.705 62.300 0.023 0.000 1.578 214 V CB -1.370 30.445 31.823 -0.012 0.000 1.774 214 V HN 0.654 nan 8.190 nan 0.000 0.733 215 D N -2.166 118.275 120.400 0.068 0.000 2.547 215 D HA 0.668 5.309 4.640 0.002 0.000 0.231 215 D C -0.470 175.879 176.300 0.082 0.000 1.099 215 D CA -0.623 53.429 54.000 0.087 0.000 0.901 215 D CB 1.571 42.464 40.800 0.155 0.000 1.478 215 D HN 0.180 nan 8.370 nan 0.000 0.471 216 K N 1.808 122.251 120.400 0.072 0.000 2.604 216 K HA 0.599 4.920 4.320 0.002 0.000 0.247 216 K C -1.508 175.125 176.600 0.055 0.000 0.956 216 K CA -0.328 55.995 56.287 0.060 0.000 0.896 216 K CB 0.739 33.267 32.500 0.046 0.000 1.131 216 K HN 0.302 nan 8.250 nan 0.000 0.440 217 E N 2.524 122.754 120.200 0.050 0.000 2.565 217 E HA 0.029 4.380 4.350 0.002 0.000 0.289 217 E C -0.541 176.074 176.600 0.025 0.000 1.182 217 E CA -0.235 56.187 56.400 0.037 0.000 0.932 217 E CB 0.511 30.234 29.700 0.039 0.000 1.145 217 E HN 0.712 nan 8.360 nan 0.000 0.440 218 R N 0.439 120.948 120.500 0.015 0.000 2.323 218 R HA 0.254 4.595 4.340 0.002 0.000 0.198 218 R C 0.369 176.661 176.300 -0.013 0.000 0.988 218 R CA 0.222 56.324 56.100 0.003 0.000 1.041 218 R CB -0.304 29.998 30.300 0.005 0.000 0.926 218 R HN 0.179 nan 8.270 nan 0.000 0.476 219 V N 0.929 120.838 119.914 -0.010 0.000 3.532 219 V HA -0.267 3.854 4.120 0.002 0.000 0.505 219 V C 0.387 176.467 176.094 -0.024 0.000 0.682 219 V CA 0.727 63.011 62.300 -0.026 0.000 2.056 219 V CB -0.925 30.859 31.823 -0.065 0.000 2.484 219 V HN 0.660 nan 8.190 nan 0.000 0.509 220 S N 2.955 118.644 115.700 -0.018 0.000 2.536 220 S HA 0.302 4.773 4.470 0.002 0.000 0.290 220 S C 0.841 175.432 174.600 -0.015 0.000 1.302 220 S CA 0.254 58.447 58.200 -0.011 0.000 1.037 220 S CB 0.528 63.724 63.200 -0.007 0.000 0.804 220 S HN 2.292 nan 8.310 nan 0.000 0.506 221 A N 2.790 125.607 122.820 -0.006 0.000 2.444 221 A HA 0.445 4.766 4.320 0.002 0.000 0.273 221 A C 0.521 178.102 177.584 -0.004 0.000 1.136 221 A CA 0.103 52.137 52.037 -0.006 0.000 0.799 221 A CB 0.304 19.304 19.000 -0.001 0.000 1.081 221 A HN 0.931 nan 8.150 nan 0.000 0.509 222 Q N 1.984 121.779 119.800 -0.008 0.000 2.039 222 Q HA 0.167 4.508 4.340 0.002 0.000 0.153 222 Q C 0.044 176.037 176.000 -0.012 0.000 0.617 222 Q CA 1.496 57.296 55.803 -0.005 0.000 0.885 222 Q CB 0.083 28.817 28.738 -0.007 0.000 1.090 222 Q HN 1.128 nan 8.270 nan 0.000 0.300 223 M N -1.480 118.107 119.600 -0.021 0.000 5.749 223 M HA 0.395 4.876 4.480 0.002 0.000 0.676 223 M C -2.338 173.940 176.300 -0.036 0.000 2.451 223 M CA -0.590 54.695 55.300 -0.024 0.000 0.248 223 M CB 1.631 34.217 32.600 -0.023 0.000 1.464 223 M HN 0.000 nan 8.290 nan 0.000 0.720 224 P HA -0.110 nan 4.420 nan 0.000 0.223 224 P C 1.198 178.469 177.300 -0.048 0.000 1.151 224 P CA 1.262 64.330 63.100 -0.054 0.000 0.787 224 P CB 0.174 31.843 31.700 -0.051 0.000 0.788 225 K N 0.483 120.863 120.400 -0.033 0.000 2.152 225 K HA -0.094 4.227 4.320 0.002 0.000 0.206 225 K C 1.300 177.883 176.600 -0.028 0.000 1.048 225 K CA 1.419 57.691 56.287 -0.025 0.000 0.933 225 K CB -0.252 32.239 32.500 -0.015 0.000 0.721 225 K HN 0.096 nan 8.250 nan 0.000 0.447 226 K N -1.137 119.245 120.400 -0.030 0.000 2.580 226 K HA 0.295 4.616 4.320 0.002 0.000 0.287 226 K C -0.389 176.187 176.600 -0.040 0.000 1.005 226 K CA 0.030 56.300 56.287 -0.029 0.000 1.200 226 K CB 0.898 33.385 32.500 -0.023 0.000 1.568 226 K HN -0.053 nan 8.250 nan 0.000 0.685 227 V N -0.750 119.143 119.914 -0.035 0.000 6.016 227 V HA -0.203 3.918 4.120 0.002 0.000 0.265 227 V C -0.423 175.643 176.094 -0.046 0.000 0.621 227 V CA 0.605 62.881 62.300 -0.039 0.000 0.592 227 V CB -3.093 28.702 31.823 -0.046 0.000 0.298 227 V HN 0.654 nan 8.190 nan 0.000 0.615 228 T N 2.832 117.364 114.554 -0.037 0.000 2.900 228 T HA 0.352 4.703 4.350 0.002 0.000 0.307 228 T C 0.734 175.414 174.700 -0.033 0.000 1.065 228 T CA 0.720 62.796 62.100 -0.040 0.000 1.105 228 T CB 0.339 69.192 68.868 -0.023 0.000 0.979 228 T HN 1.103 nan 8.240 nan 0.000 0.544 229 D N -0.196 120.184 120.400 -0.033 0.000 2.746 229 D HA -0.205 4.436 4.640 0.002 0.000 0.236 229 D C 1.120 177.406 176.300 -0.024 0.000 1.129 229 D CA 0.656 54.644 54.000 -0.020 0.000 0.691 229 D CB -1.348 39.447 40.800 -0.009 0.000 1.077 229 D HN 0.672 nan 8.370 nan 0.000 0.432 230 A N -0.321 122.476 122.820 -0.039 0.000 1.978 230 A HA -0.064 4.257 4.320 0.002 0.000 0.220 230 A C 1.087 178.654 177.584 -0.029 0.000 1.170 230 A CA 2.316 54.325 52.037 -0.046 0.000 0.636 230 A CB -0.015 18.940 19.000 -0.075 0.000 0.810 230 A HN 0.427 nan 8.150 nan 0.000 0.448 231 K N -4.271 116.122 120.400 -0.011 0.000 10.345 231 K HA -0.074 4.247 4.320 0.002 0.000 1.118 231 K C 0.188 176.811 176.600 0.038 0.000 2.553 231 K CA 0.630 56.924 56.287 0.011 0.000 0.997 231 K CB -1.473 31.032 32.500 0.007 0.000 1.478 231 K HN 0.416 nan 8.250 nan 0.000 0.425 232 I N 1.351 121.952 120.570 0.052 0.000 2.561 232 I HA -0.275 3.896 4.170 0.002 0.000 0.263 232 I C 0.946 177.129 176.117 0.111 0.000 1.171 232 I CA 1.795 63.141 61.300 0.077 0.000 1.430 232 I CB -0.309 37.724 38.000 0.056 0.000 1.105 232 I HN 0.634 nan 8.210 nan 0.000 0.453 233 A N 0.662 123.543 122.820 0.102 0.000 2.632 233 A HA 0.100 4.421 4.320 0.002 0.000 0.229 233 A C 0.282 178.056 177.584 0.316 0.000 1.047 233 A CA 0.943 53.065 52.037 0.141 0.000 0.754 233 A CB -0.151 18.895 19.000 0.075 0.000 0.969 233 A HN 0.620 nan 8.150 nan 0.000 0.509 234 L N 1.597 122.982 121.223 0.269 0.000 3.165 234 L HA 0.367 4.708 4.340 0.002 0.000 0.327 234 L C -0.330 176.667 176.870 0.211 0.000 1.294 234 L CA -0.346 54.650 54.840 0.260 0.000 0.838 234 L CB 0.218 42.303 42.059 0.043 0.000 1.274 234 L HN 0.598 nan 8.230 nan 0.000 0.590 235 L N 1.558 122.961 121.223 0.300 0.000 2.369 235 L HA 0.418 4.759 4.340 0.002 0.000 0.279 235 L C -0.802 176.229 176.870 0.268 0.000 1.108 235 L CA 0.719 55.675 54.840 0.194 0.000 0.852 235 L CB 0.734 42.868 42.059 0.126 0.000 1.169 235 L HN 0.522 nan 8.230 nan 0.000 0.452 236 N N 4.392 123.173 118.700 0.136 0.000 3.012 236 N HA 0.367 5.108 4.740 0.002 0.000 0.270 236 N C -1.329 174.227 175.510 0.077 0.000 1.469 236 N CA -0.065 53.053 53.050 0.115 0.000 0.928 236 N CB 0.108 38.595 38.487 0.000 0.000 1.219 236 N HN 0.653 nan 8.380 nan 0.000 0.492 237 c N 1.131 119.785 118.600 0.091 0.000 3.435 237 c HA 0.067 4.638 4.570 0.002 0.000 0.363 237 c C -0.110 174.004 174.090 0.041 0.000 0.897 237 c CA -1.426 54.938 56.329 0.058 0.000 3.727 237 c CB -1.681 40.855 42.510 0.042 0.000 1.217 237 c HN 0.639 nan 8.230 nan 0.000 0.587 238 A N 4.505 127.347 122.820 0.037 0.000 2.290 238 A HA 0.917 5.238 4.320 0.002 0.000 0.310 238 A C -0.468 177.126 177.584 0.017 0.000 1.202 238 A CA -0.226 51.825 52.037 0.023 0.000 0.837 238 A CB 0.483 19.494 19.000 0.019 0.000 1.139 238 A HN 0.729 nan 8.150 nan 0.000 0.509 239 I N 1.064 121.641 120.570 0.011 0.000 2.892 239 I HA 0.548 4.719 4.170 0.002 0.000 0.306 239 I C -0.336 175.782 176.117 0.002 0.000 1.078 239 I CA -0.528 60.777 61.300 0.008 0.000 1.032 239 I CB 2.365 40.370 38.000 0.008 0.000 1.229 239 I HN 0.752 nan 8.210 nan 0.000 0.435 240 E N 2.550 122.751 120.200 0.001 0.000 2.235 240 E HA 0.573 4.924 4.350 0.002 0.000 0.265 240 E C -0.713 175.884 176.600 -0.005 0.000 0.940 240 E CA -0.787 55.610 56.400 -0.005 0.000 0.819 240 E CB 1.602 31.299 29.700 -0.005 0.000 1.206 240 E HN 0.444 nan 8.360 nan 0.000 0.409 241 I N 1.876 122.441 120.570 -0.009 0.000 2.224 241 I HA 0.130 4.301 4.170 0.002 0.000 0.293 241 I C 0.023 176.136 176.117 -0.007 0.000 1.155 241 I CA -0.679 60.616 61.300 -0.009 0.000 1.297 241 I CB -0.104 37.889 38.000 -0.012 0.000 1.487 241 I HN 0.490 nan 8.210 nan 0.000 0.564 242 K N 6.940 127.339 120.400 -0.003 0.000 3.077 242 K HA -0.062 4.259 4.320 0.002 0.000 0.269 242 K C 0.517 177.118 176.600 0.001 0.000 0.973 242 K CA 0.915 57.202 56.287 0.001 0.000 1.162 242 K CB -1.021 31.481 32.500 0.003 0.000 1.079 242 K HN 0.869 nan 8.250 nan 0.000 0.456 243 E N -1.349 118.850 120.200 -0.001 0.000 3.673 243 E HA -0.186 4.165 4.350 0.002 0.000 0.309 243 E C -1.229 175.369 176.600 -0.004 0.000 0.819 243 E CA 1.486 57.885 56.400 -0.002 0.000 1.111 243 E CB -2.306 27.397 29.700 0.005 0.000 1.561 243 E HN 0.313 nan 8.360 nan 0.000 0.450 244 T N -0.134 114.418 114.554 -0.003 0.000 2.823 244 T HA 0.524 4.875 4.350 0.002 0.000 0.279 244 T C 0.123 174.820 174.700 -0.005 0.000 0.998 244 T CA 0.224 62.322 62.100 -0.003 0.000 0.994 244 T CB 2.024 70.892 68.868 -0.001 0.000 0.960 244 T HN 0.304 nan 8.240 nan 0.000 0.448 245 E N 0.158 120.354 120.200 -0.006 0.000 1.744 245 E HA -0.047 4.304 4.350 0.002 0.000 0.249 245 E C 1.536 178.131 176.600 -0.008 0.000 1.063 245 E CA 1.018 57.414 56.400 -0.007 0.000 1.656 245 E CB -0.851 28.843 29.700 -0.009 0.000 3.914 245 E HN 0.788 nan 8.360 nan 0.000 0.920 246 T N 0.510 115.058 114.554 -0.010 0.000 1.657 246 T HA -0.437 3.914 4.350 0.002 0.000 0.101 246 T C 1.200 175.894 174.700 -0.010 0.000 1.940 246 T CA 2.153 64.246 62.100 -0.012 0.000 0.846 246 T CB -1.071 67.790 68.868 -0.012 0.000 0.814 246 T HN 0.508 nan 8.240 nan 0.000 0.385 247 D N 0.359 120.754 120.400 -0.008 0.000 2.328 247 D HA -0.330 4.311 4.640 0.002 0.000 0.167 247 D C 1.324 177.619 176.300 -0.008 0.000 1.205 247 D CA 3.074 57.071 54.000 -0.006 0.000 1.128 247 D CB -1.567 39.230 40.800 -0.005 0.000 1.157 247 D HN 1.830 nan 8.370 nan 0.000 0.468 248 A N 0.061 122.874 122.820 -0.011 0.000 5.101 248 A HA -0.372 3.949 4.320 0.002 0.000 0.360 248 A C 1.383 178.961 177.584 -0.011 0.000 1.612 248 A CA 4.375 56.403 52.037 -0.014 0.000 0.689 248 A CB -1.397 17.593 19.000 -0.017 0.000 1.522 248 A HN 1.102 nan 8.150 nan 0.000 0.416 249 E N -4.086 116.108 120.200 -0.009 0.000 1.091 249 E HA 0.150 4.501 4.350 0.002 0.000 0.205 249 E C -0.112 176.484 176.600 -0.007 0.000 1.024 249 E CA 0.856 57.251 56.400 -0.007 0.000 0.865 249 E CB -0.386 29.309 29.700 -0.008 0.000 4.916 249 E HN 1.620 nan 8.360 nan 0.000 0.577 250 I N 0.590 121.155 120.570 -0.009 0.000 2.753 250 I HA 0.547 4.718 4.170 0.002 0.000 0.291 250 I C -2.007 174.102 176.117 -0.014 0.000 1.425 250 I CA -0.585 60.710 61.300 -0.008 0.000 1.039 250 I CB 1.427 39.423 38.000 -0.007 0.000 1.349 250 I HN 0.086 nan 8.210 nan 0.000 0.430 251 R N 7.362 127.854 120.500 -0.013 0.000 2.664 251 R HA 0.508 4.849 4.340 0.002 0.000 0.260 251 R C -0.725 175.566 176.300 -0.014 0.000 1.062 251 R CA -0.491 55.595 56.100 -0.023 0.000 0.902 251 R CB 1.513 31.796 30.300 -0.029 0.000 1.258 251 R HN 0.737 nan 8.270 nan 0.000 0.465 252 I N 2.429 122.983 120.570 -0.027 0.000 6.063 252 I HA -0.334 3.837 4.170 0.002 0.000 0.126 252 I C 0.847 176.982 176.117 0.030 0.000 1.820 252 I CA 0.682 61.985 61.300 0.005 0.000 2.040 252 I CB -1.559 36.463 38.000 0.037 0.000 3.431 252 I HN 0.842 nan 8.210 nan 0.000 0.170 253 T N -0.333 114.230 114.554 0.015 0.000 2.635 253 T HA -0.196 4.155 4.350 0.002 0.000 0.267 253 T C 0.776 175.498 174.700 0.036 0.000 1.040 253 T CA 1.977 64.090 62.100 0.021 0.000 1.156 253 T CB -0.114 68.761 68.868 0.011 0.000 0.863 253 T HN 0.524 nan 8.240 nan 0.000 0.430 254 D N 1.589 122.019 120.400 0.051 0.000 2.302 254 D HA 0.262 4.903 4.640 0.002 0.000 0.248 254 D C -1.832 174.516 176.300 0.079 0.000 1.094 254 D CA -1.699 52.337 54.000 0.060 0.000 0.897 254 D CB 0.950 41.787 40.800 0.062 0.000 1.200 254 D HN 0.128 nan 8.370 nan 0.000 0.429 255 P HA 0.323 nan 4.420 nan 0.000 0.289 255 P C 0.031 177.347 177.300 0.027 0.000 1.299 255 P CA -0.053 63.071 63.100 0.040 0.000 0.766 255 P CB 0.890 32.604 31.700 0.024 0.000 1.226 256 A N -0.473 122.349 122.820 0.002 0.000 2.829 256 A HA -0.201 4.120 4.320 0.002 0.000 0.323 256 A C 0.789 178.330 177.584 -0.072 0.000 1.928 256 A CA 1.453 53.474 52.037 -0.025 0.000 0.992 256 A CB -2.735 16.255 19.000 -0.018 0.000 1.436 256 A HN 0.560 nan 8.150 nan 0.000 0.655 257 K N 0.865 121.210 120.400 -0.091 0.000 2.652 257 K HA 0.340 4.661 4.320 0.002 0.000 0.239 257 K C 0.223 176.533 176.600 -0.485 0.000 1.235 257 K CA 0.518 56.683 56.287 -0.204 0.000 1.191 257 K CB -0.679 31.734 32.500 -0.146 0.000 1.348 257 K HN 0.493 nan 8.250 nan 0.000 0.239 258 L N 0.139 121.117 121.223 -0.409 0.000 2.640 258 L HA 0.199 4.540 4.340 0.002 0.000 0.230 258 L C 1.640 178.242 176.870 -0.447 0.000 1.123 258 L CA 0.389 54.895 54.840 -0.556 0.000 0.900 258 L CB -0.149 41.834 42.059 -0.127 0.000 1.146 258 L HN 0.324 nan 8.230 nan 0.000 0.484 259 M N -0.977 118.422 119.600 -0.336 0.000 2.446 259 M HA -0.154 4.327 4.480 0.002 0.000 0.263 259 M C 1.960 178.141 176.300 -0.199 0.000 1.066 259 M CA 1.258 56.437 55.300 -0.202 0.000 1.087 259 M CB -0.126 32.386 32.600 -0.145 0.000 1.406 259 M HN 0.212 nan 8.290 nan 0.000 0.459 260 E N 0.727 120.717 120.200 -0.350 0.000 2.079 260 E HA -0.053 4.298 4.350 0.002 0.000 0.191 260 E C 1.773 178.370 176.600 -0.003 0.000 0.961 260 E CA 1.141 57.432 56.400 -0.183 0.000 0.823 260 E CB 0.012 29.602 29.700 -0.183 0.000 0.789 260 E HN 0.396 nan 8.360 nan 0.000 0.459 261 F N 1.570 121.520 119.950 0.001 0.000 2.192 261 F HA -0.197 4.331 4.527 0.002 0.000 0.301 261 F C 2.333 178.132 175.800 -0.001 0.000 1.079 261 F CA 0.529 58.528 58.000 -0.001 0.000 1.303 261 F CB -0.967 38.033 39.000 -0.001 0.000 1.024 261 F HN 0.084 nan 8.300 nan 0.000 0.494 262 I N 0.030 120.672 120.570 0.121 0.000 2.233 262 I HA -0.142 4.029 4.170 0.002 0.000 0.243 262 I C 2.268 178.416 176.117 0.052 0.000 1.093 262 I CA 1.042 62.384 61.300 0.070 0.000 1.380 262 I CB -1.394 36.621 38.000 0.025 0.000 1.067 262 I HN 0.119 nan 8.210 nan 0.000 0.413 263 E N 0.976 121.197 120.200 0.035 0.000 2.150 263 E HA -0.222 4.129 4.350 0.002 0.000 0.193 263 E C 2.127 178.752 176.600 0.041 0.000 0.985 263 E CA 1.148 57.567 56.400 0.033 0.000 0.814 263 E CB -0.175 29.536 29.700 0.019 0.000 0.752 263 E HN 0.702 nan 8.360 nan 0.000 0.466 264 Q N 0.905 120.742 119.800 0.062 0.000 2.119 264 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 264 Q C 1.924 177.946 176.000 0.036 0.000 0.972 264 Q CA 1.321 57.159 55.803 0.059 0.000 0.847 264 Q CB -0.205 28.590 28.738 0.096 0.000 0.903 264 Q HN -0.032 nan 8.270 nan 0.000 0.433 265 E N 1.112 121.338 120.200 0.044 0.000 2.072 265 E HA -0.208 4.143 4.350 0.002 0.000 0.191 265 E C 1.862 178.459 176.600 -0.006 0.000 0.985 265 E CA 1.418 57.830 56.400 0.020 0.000 0.801 265 E CB -0.115 29.603 29.700 0.030 0.000 0.750 265 E HN 0.717 nan 8.360 nan 0.000 0.452 266 E N 0.556 120.755 120.200 -0.002 0.000 2.153 266 E HA -0.237 4.114 4.350 0.002 0.000 0.194 266 E C 1.926 178.475 176.600 -0.084 0.000 0.988 266 E CA 1.547 57.930 56.400 -0.029 0.000 0.811 266 E CB 0.012 29.718 29.700 0.010 0.000 0.746 266 E HN -0.031 nan 8.360 nan 0.000 0.466 267 K N 0.819 121.191 120.400 -0.046 0.000 2.097 267 K HA -0.153 4.168 4.320 0.002 0.000 0.205 267 K C 2.053 178.609 176.600 -0.074 0.000 1.050 267 K CA 1.726 57.978 56.287 -0.057 0.000 0.938 267 K CB -0.409 32.086 32.500 -0.008 0.000 0.718 267 K HN 0.194 nan 8.250 nan 0.000 0.442 268 M N -0.189 119.381 119.600 -0.050 0.000 2.213 268 M HA -0.094 4.387 4.480 0.002 0.000 0.263 268 M C 1.000 177.259 176.300 -0.069 0.000 1.062 268 M CA 1.309 56.582 55.300 -0.046 0.000 1.105 268 M CB 0.087 32.671 32.600 -0.027 0.000 1.385 268 M HN 0.208 nan 8.290 nan 0.000 0.417 269 L N 0.437 121.602 121.223 -0.096 0.000 2.375 269 L HA -0.059 4.282 4.340 0.002 0.000 0.215 269 L C 2.268 179.028 176.870 -0.184 0.000 1.108 269 L CA 1.345 56.118 54.840 -0.112 0.000 0.830 269 L CB -1.107 40.896 42.059 -0.093 0.000 0.959 269 L HN 0.460 nan 8.230 nan 0.000 0.457 270 K N 0.590 120.816 120.400 -0.290 0.000 2.148 270 K HA -0.187 4.134 4.320 0.002 0.000 0.204 270 K C 1.338 177.814 176.600 -0.207 0.000 1.050 270 K CA 1.803 57.812 56.287 -0.463 0.000 0.942 270 K CB -0.266 31.817 32.500 -0.696 0.000 0.724 270 K HN 0.364 nan 8.250 nan 0.000 0.446 271 D N 0.379 120.706 120.400 -0.123 0.000 2.194 271 D HA -0.162 4.479 4.640 0.002 0.000 0.204 271 D C 1.989 178.262 176.300 -0.045 0.000 0.964 271 D CA 0.633 54.598 54.000 -0.058 0.000 0.846 271 D CB -0.078 40.700 40.800 -0.038 0.000 0.962 271 D HN 0.112 nan 8.370 nan 0.000 0.490 272 M N 0.906 120.473 119.600 -0.055 0.000 2.319 272 M HA 0.048 4.529 4.480 0.002 0.000 0.265 272 M C 1.708 177.988 176.300 -0.033 0.000 1.068 272 M CA 0.773 56.050 55.300 -0.037 0.000 1.118 272 M CB 0.099 32.678 32.600 -0.036 0.000 1.395 272 M HN 0.195 nan 8.290 nan 0.000 0.435 273 V N -2.906 116.979 119.914 -0.049 0.000 2.788 273 V HA 0.198 4.319 4.120 0.002 0.000 0.251 273 V C 2.172 178.261 176.094 -0.009 0.000 1.068 273 V CA 1.064 63.346 62.300 -0.030 0.000 1.090 273 V CB -1.913 29.886 31.823 -0.040 0.000 0.710 273 V HN 0.318 nan 8.190 nan 0.000 0.467 274 A N 1.942 124.757 122.820 -0.009 0.000 1.929 274 A HA -0.110 4.211 4.320 0.002 0.000 0.216 274 A C 2.132 179.719 177.584 0.005 0.000 1.176 274 A CA 1.588 53.632 52.037 0.012 0.000 0.628 274 A CB -0.433 18.579 19.000 0.021 0.000 0.816 274 A HN 0.780 nan 8.150 nan 0.000 0.444 275 E N -0.211 119.988 120.200 -0.002 0.000 2.152 275 E HA -0.113 4.238 4.350 0.002 0.000 0.192 275 E C 1.511 178.112 176.600 0.001 0.000 0.983 275 E CA 1.224 57.624 56.400 -0.001 0.000 0.818 275 E CB -0.565 29.133 29.700 -0.004 0.000 0.758 275 E HN 0.390 nan 8.360 nan 0.000 0.467 276 I N 0.565 121.136 120.570 0.000 0.000 2.546 276 I HA -0.099 4.072 4.170 0.002 0.000 0.255 276 I C 1.963 178.083 176.117 0.005 0.000 1.163 276 I CA 1.095 62.398 61.300 0.004 0.000 1.457 276 I CB -0.128 37.874 38.000 0.004 0.000 1.092 276 I HN 0.008 nan 8.210 nan 0.000 0.434 277 K N 0.918 121.320 120.400 0.003 0.000 2.228 277 K HA 0.058 4.379 4.320 0.002 0.000 0.202 277 K C 1.996 178.598 176.600 0.003 0.000 1.051 277 K CA 1.069 57.357 56.287 0.002 0.000 0.960 277 K CB -0.178 32.323 32.500 0.002 0.000 0.743 277 K HN 0.336 nan 8.250 nan 0.000 0.458 278 A N 0.709 123.532 122.820 0.004 0.000 2.032 278 A HA -0.141 4.180 4.320 0.002 0.000 0.221 278 A C 2.159 179.746 177.584 0.005 0.000 1.165 278 A CA 2.000 54.039 52.037 0.004 0.000 0.645 278 A CB -0.536 18.466 19.000 0.004 0.000 0.807 278 A HN 0.338 nan 8.150 nan 0.000 0.453 279 S N -1.465 114.239 115.700 0.007 0.000 2.469 279 S HA 0.171 4.642 4.470 0.002 0.000 0.238 279 S C 1.606 176.211 174.600 0.009 0.000 0.998 279 S CA 1.093 59.299 58.200 0.009 0.000 0.957 279 S CB -0.479 62.730 63.200 0.014 0.000 0.764 279 S HN 1.713 nan 8.310 nan 0.000 0.514 280 G N 0.599 109.403 108.800 0.006 0.000 2.179 280 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 280 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 280 G C 0.694 175.599 174.900 0.007 0.000 1.010 280 G CA 0.646 45.748 45.100 0.004 0.000 0.736 280 G HN 0.684 nan 8.290 nan 0.000 0.513 281 A N -0.639 122.188 122.820 0.011 0.000 1.861 281 A HA 0.382 4.703 4.320 0.002 0.000 0.212 281 A C 1.832 179.419 177.584 0.005 0.000 1.199 281 A CA 2.070 54.118 52.037 0.019 0.000 0.613 281 A CB -0.242 18.779 19.000 0.034 0.000 0.846 281 A HN 1.344 nan 8.150 nan 0.000 0.446 282 N N -2.644 116.051 118.700 -0.009 0.000 1.942 282 N HA -0.176 4.565 4.740 0.002 0.000 0.211 282 N C 0.184 175.650 175.510 -0.075 0.000 1.207 282 N CA 1.230 54.259 53.050 -0.034 0.000 3.569 282 N CB -1.417 37.049 38.487 -0.035 0.000 0.738 282 N HN 0.717 nan 8.380 nan 0.000 0.356 283 V N 3.348 123.203 119.914 -0.099 0.000 2.637 283 V HA 0.402 4.523 4.120 0.002 0.000 0.296 283 V C -0.253 175.632 176.094 -0.347 0.000 1.046 283 V CA -0.275 61.875 62.300 -0.251 0.000 1.066 283 V CB 0.406 32.041 31.823 -0.314 0.000 0.968 283 V HN 0.248 nan 8.190 nan 0.000 0.483 284 L N 5.577 126.524 121.223 -0.459 0.000 2.346 284 L HA 0.691 5.032 4.340 0.002 0.000 0.276 284 L C -1.089 175.458 176.870 -0.538 0.000 1.006 284 L CA -0.455 54.178 54.840 -0.345 0.000 0.817 284 L CB 1.076 43.046 42.059 -0.147 0.000 1.272 284 L HN 0.530 nan 8.230 nan 0.000 0.421 285 F N 2.233 122.182 119.950 -0.001 0.000 2.539 285 F HA 0.669 5.197 4.527 0.002 0.000 0.318 285 F C 0.029 175.830 175.800 0.002 0.000 1.135 285 F CA -0.645 57.355 58.000 -0.000 0.000 0.915 285 F CB 2.091 41.092 39.000 0.001 0.000 1.176 285 F HN 0.712 nan 8.300 nan 0.000 0.440 286 c N 3.715 122.412 118.600 0.162 0.000 3.094 286 c HA 0.310 4.881 4.570 0.002 0.000 0.414 286 c C 0.769 174.899 174.090 0.067 0.000 0.993 286 c CA -0.668 55.722 56.329 0.102 0.000 1.217 286 c CB 0.790 43.342 42.510 0.071 0.000 1.603 286 c HN 1.003 nan 8.230 nan 0.000 0.564 287 Q N 2.475 122.309 119.800 0.057 0.000 1.891 287 Q HA -0.049 4.292 4.340 0.002 0.000 0.214 287 Q C 0.706 176.725 176.000 0.032 0.000 0.995 287 Q CA 1.763 57.590 55.803 0.040 0.000 0.866 287 Q CB 0.003 28.760 28.738 0.032 0.000 0.931 287 Q HN 0.751 nan 8.270 nan 0.000 0.422 288 K N 0.730 121.146 120.400 0.028 0.000 3.192 288 K HA 0.246 4.567 4.320 0.002 0.000 0.269 288 K C 0.712 177.325 176.600 0.023 0.000 1.270 288 K CA 0.231 56.531 56.287 0.022 0.000 1.249 288 K CB 0.044 32.555 32.500 0.017 0.000 1.528 288 K HN 0.327 nan 8.250 nan 0.000 0.360 289 G N 1.419 110.234 108.800 0.026 0.000 2.985 289 G HA2 -0.032 3.929 3.960 0.002 0.000 0.209 289 G HA3 -0.032 3.929 3.960 0.002 0.000 0.209 289 G C 0.755 175.666 174.900 0.018 0.000 1.165 289 G CA -0.334 44.781 45.100 0.024 0.000 0.776 289 G HN 0.422 nan 8.290 nan 0.000 0.541 290 I N -0.615 119.965 120.570 0.018 0.000 2.671 290 I HA 0.305 4.476 4.170 0.002 0.000 0.285 290 I C -1.390 174.738 176.117 0.018 0.000 1.148 290 I CA -0.193 61.117 61.300 0.018 0.000 1.386 290 I CB 0.453 38.463 38.000 0.017 0.000 1.406 290 I HN -0.202 nan 8.210 nan 0.000 0.540 291 D N 5.575 125.988 120.400 0.022 0.000 2.945 291 D HA 0.021 4.662 4.640 0.002 0.000 0.366 291 D C 1.332 177.657 176.300 0.042 0.000 1.352 291 D CA -0.007 54.007 54.000 0.022 0.000 0.810 291 D CB 0.428 41.235 40.800 0.013 0.000 1.170 291 D HN 0.680 nan 8.370 nan 0.000 0.461 292 D N 0.905 121.333 120.400 0.046 0.000 3.048 292 D HA -0.338 4.303 4.640 0.002 0.000 0.192 292 D C 1.671 178.039 176.300 0.114 0.000 1.125 292 D CA 1.727 55.766 54.000 0.066 0.000 0.878 292 D CB -0.320 40.508 40.800 0.047 0.000 0.924 292 D HN 0.423 nan 8.370 nan 0.000 0.496 293 L N -0.179 121.110 121.223 0.111 0.000 1.988 293 L HA 0.146 4.487 4.340 0.002 0.000 0.207 293 L C 2.231 179.286 176.870 0.308 0.000 1.071 293 L CA 1.586 56.539 54.840 0.188 0.000 0.744 293 L CB -0.782 41.341 42.059 0.108 0.000 0.893 293 L HN 0.105 nan 8.230 nan 0.000 0.433 294 A N -0.491 122.391 122.820 0.104 0.000 3.094 294 A HA 0.367 4.688 4.320 0.002 0.000 0.288 294 A C 0.868 178.504 177.584 0.087 0.000 1.519 294 A CA -0.177 51.876 52.037 0.027 0.000 1.227 294 A CB 0.005 18.895 19.000 -0.183 0.000 1.175 294 A HN 0.640 nan 8.150 nan 0.000 0.568 295 Q N -0.603 119.296 119.800 0.165 0.000 2.201 295 Q HA -0.055 4.286 4.340 0.002 0.000 0.200 295 Q C 1.435 177.508 176.000 0.122 0.000 0.710 295 Q CA 0.262 56.126 55.803 0.102 0.000 0.865 295 Q CB 0.004 28.795 28.738 0.088 0.000 1.271 295 Q HN 0.986 nan 8.270 nan 0.000 0.435 296 H N -0.431 118.714 119.070 0.125 0.000 2.428 296 H HA -0.054 4.503 4.556 0.002 0.000 0.296 296 H C 0.835 176.185 175.328 0.037 0.000 1.062 296 H CA 1.322 57.406 56.048 0.059 0.000 1.350 296 H CB -0.076 29.714 29.762 0.048 0.000 1.403 296 H HN 0.306 nan 8.280 nan 0.000 0.533 297 Y N 0.267 120.276 120.300 -0.485 0.000 2.220 297 Y HA -0.115 4.436 4.550 0.002 0.000 0.291 297 Y C 2.572 178.340 175.900 -0.220 0.000 1.129 297 Y CA 0.440 58.273 58.100 -0.444 0.000 1.161 297 Y CB 0.063 38.389 38.460 -0.225 0.000 0.997 297 Y HN 0.164 nan 8.280 nan 0.000 0.522 298 L N -0.545 120.701 121.223 0.038 0.000 2.217 298 L HA -0.095 4.246 4.340 0.002 0.000 0.211 298 L C 2.385 179.237 176.870 -0.029 0.000 1.107 298 L CA 1.443 56.286 54.840 0.004 0.000 0.783 298 L CB -1.169 40.897 42.059 0.012 0.000 0.919 298 L HN 0.182 nan 8.230 nan 0.000 0.442 299 A N -0.892 121.906 122.820 -0.036 0.000 1.898 299 A HA -0.192 4.129 4.320 0.002 0.000 0.216 299 A C 2.348 179.896 177.584 -0.059 0.000 1.181 299 A CA 1.466 53.482 52.037 -0.035 0.000 0.620 299 A CB -0.279 18.719 19.000 -0.003 0.000 0.819 299 A HN 0.358 nan 8.150 nan 0.000 0.442 300 K N -0.323 120.014 120.400 -0.106 0.000 2.103 300 K HA -0.029 4.292 4.320 0.002 0.000 0.204 300 K C -0.008 176.549 176.600 -0.071 0.000 1.052 300 K CA 0.987 57.211 56.287 -0.105 0.000 0.945 300 K CB 0.088 32.481 32.500 -0.179 0.000 0.722 300 K HN 0.312 nan 8.250 nan 0.000 0.443 301 E N 0.238 120.401 120.200 -0.061 0.000 2.884 301 E HA 0.203 4.554 4.350 0.002 0.000 0.221 301 E C -0.245 176.336 176.600 -0.031 0.000 1.137 301 E CA -0.138 56.241 56.400 -0.035 0.000 1.160 301 E CB 1.118 30.808 29.700 -0.016 0.000 1.385 301 E HN 0.420 nan 8.360 nan 0.000 0.442 302 G N 1.731 110.507 108.800 -0.041 0.000 3.198 302 G HA2 -0.082 3.879 3.960 0.002 0.000 0.228 302 G HA3 -0.082 3.879 3.960 0.002 0.000 0.228 302 G C 0.756 175.617 174.900 -0.065 0.000 1.499 302 G CA -0.019 45.050 45.100 -0.050 0.000 1.104 302 G HN 0.454 nan 8.290 nan 0.000 0.563 303 I N -3.395 117.140 120.570 -0.057 0.000 4.374 303 I HA -0.382 3.789 4.170 0.002 0.000 0.078 303 I C 0.747 176.828 176.117 -0.060 0.000 0.592 303 I CA 2.932 64.196 61.300 -0.060 0.000 0.987 303 I CB -1.437 36.520 38.000 -0.071 0.000 0.884 303 I HN 1.592 nan 8.210 nan 0.000 0.180 304 V N -1.922 117.947 119.914 -0.075 0.000 3.109 304 V HA 1.021 5.142 4.120 0.002 0.000 0.311 304 V C -0.279 175.774 176.094 -0.068 0.000 1.389 304 V CA -0.307 61.953 62.300 -0.067 0.000 1.034 304 V CB 0.994 32.769 31.823 -0.080 0.000 1.105 304 V HN 1.708 nan 8.190 nan 0.000 0.477 305 A N -0.611 122.173 122.820 -0.059 0.000 2.572 305 A HA 1.070 5.391 4.320 0.002 0.000 0.295 305 A C -0.426 177.129 177.584 -0.048 0.000 1.072 305 A CA -0.216 51.792 52.037 -0.048 0.000 0.691 305 A CB 1.386 20.377 19.000 -0.015 0.000 1.291 305 A HN 2.542 nan 8.150 nan 0.000 0.404 306 A N 0.271 123.067 122.820 -0.040 0.000 2.437 306 A HA 0.900 5.221 4.320 0.002 0.000 0.292 306 A C 0.341 177.926 177.584 0.002 0.000 1.173 306 A CA -0.023 52.001 52.037 -0.021 0.000 0.785 306 A CB 1.220 20.206 19.000 -0.024 0.000 1.351 306 A HN 1.663 nan 8.150 nan 0.000 0.431 307 R N -1.543 118.965 120.500 0.014 0.000 2.676 307 R HA 0.386 4.727 4.340 0.002 0.000 0.241 307 R C -0.216 176.098 176.300 0.024 0.000 0.964 307 R CA -0.138 55.973 56.100 0.018 0.000 1.054 307 R CB 0.684 30.992 30.300 0.014 0.000 1.603 307 R HN 0.387 nan 8.270 nan 0.000 0.577 308 R N 0.968 121.484 120.500 0.027 0.000 2.643 308 R HA 0.162 4.503 4.340 0.002 0.000 0.269 308 R C 0.330 176.647 176.300 0.029 0.000 1.037 308 R CA -0.262 55.854 56.100 0.027 0.000 0.894 308 R CB 2.219 32.532 30.300 0.021 0.000 1.238 308 R HN 0.284 nan 8.270 nan 0.000 0.459 309 V N -0.828 119.102 119.914 0.026 0.000 2.387 309 V HA -0.273 3.848 4.120 0.002 0.000 0.098 309 V C 0.273 176.380 176.094 0.023 0.000 0.480 309 V CA 1.476 63.789 62.300 0.023 0.000 1.325 309 V CB -1.113 30.721 31.823 0.017 0.000 1.555 309 V HN 0.497 nan 8.190 nan 0.000 0.893 310 K N 1.629 122.046 120.400 0.029 0.000 2.257 310 K HA 0.302 4.623 4.320 0.002 0.000 0.270 310 K C 1.319 177.931 176.600 0.020 0.000 1.098 310 K CA -0.349 55.953 56.287 0.025 0.000 0.943 310 K CB 1.418 33.937 32.500 0.031 0.000 1.316 310 K HN 0.654 nan 8.250 nan 0.000 0.447 311 K N 0.370 120.778 120.400 0.013 0.000 2.062 311 K HA -0.086 4.235 4.320 0.002 0.000 0.205 311 K C 1.563 178.163 176.600 0.001 0.000 1.051 311 K CA 1.083 57.374 56.287 0.007 0.000 0.941 311 K CB -0.527 31.976 32.500 0.005 0.000 0.719 311 K HN 0.394 nan 8.250 nan 0.000 0.440 312 S N 1.895 117.596 115.700 0.003 0.000 2.440 312 S HA -0.163 4.308 4.470 0.002 0.000 0.238 312 S C 1.426 176.024 174.600 -0.004 0.000 1.010 312 S CA 1.387 59.587 58.200 -0.000 0.000 0.972 312 S CB -0.283 62.919 63.200 0.003 0.000 0.774 312 S HN 0.163 nan 8.310 nan 0.000 0.501 313 D N 1.290 121.690 120.400 -0.001 0.000 2.183 313 D HA 0.070 4.711 4.640 0.002 0.000 0.203 313 D C 1.658 177.937 176.300 -0.036 0.000 0.969 313 D CA 0.947 54.942 54.000 -0.007 0.000 0.842 313 D CB -0.280 40.528 40.800 0.013 0.000 0.957 313 D HN 0.351 nan 8.370 nan 0.000 0.484 314 M N 0.272 119.853 119.600 -0.032 0.000 2.200 314 M HA -0.049 4.432 4.480 0.002 0.000 0.265 314 M C 1.818 178.089 176.300 -0.049 0.000 1.066 314 M CA 1.085 56.354 55.300 -0.052 0.000 1.127 314 M CB -0.191 32.391 32.600 -0.030 0.000 1.379 314 M HN -0.196 nan 8.290 nan 0.000 0.420 315 E N -0.244 119.937 120.200 -0.031 0.000 2.152 315 E HA -0.130 4.221 4.350 0.002 0.000 0.192 315 E C 1.951 178.535 176.600 -0.027 0.000 0.983 315 E CA 0.900 57.285 56.400 -0.025 0.000 0.818 315 E CB -0.161 29.530 29.700 -0.015 0.000 0.758 315 E HN 0.278 nan 8.360 nan 0.000 0.467 316 K N 0.227 120.610 120.400 -0.027 0.000 2.217 316 K HA -0.039 4.282 4.320 0.002 0.000 0.202 316 K C 1.818 178.393 176.600 -0.042 0.000 1.051 316 K CA 0.500 56.773 56.287 -0.024 0.000 0.952 316 K CB -0.144 32.347 32.500 -0.015 0.000 0.736 316 K HN 0.160 nan 8.250 nan 0.000 0.453 317 L N -0.060 121.118 121.223 -0.075 0.000 2.109 317 L HA 0.124 4.465 4.340 0.002 0.000 0.207 317 L C 1.990 178.806 176.870 -0.090 0.000 1.086 317 L CA 1.787 56.552 54.840 -0.124 0.000 0.760 317 L CB -0.623 41.316 42.059 -0.199 0.000 0.910 317 L HN 0.138 nan 8.230 nan 0.000 0.437 318 A N -0.645 122.136 122.820 -0.064 0.000 2.076 318 A HA -0.189 4.132 4.320 0.002 0.000 0.220 318 A C 2.166 179.730 177.584 -0.033 0.000 1.160 318 A CA 1.760 53.769 52.037 -0.048 0.000 0.653 318 A CB -0.441 18.538 19.000 -0.035 0.000 0.801 318 A HN 0.412 nan 8.150 nan 0.000 0.455 319 K N -0.453 119.933 120.400 -0.023 0.000 2.211 319 K HA 0.320 4.641 4.320 0.002 0.000 0.201 319 K C 2.065 178.680 176.600 0.024 0.000 1.052 319 K CA 0.941 57.229 56.287 0.002 0.000 0.973 319 K CB -0.503 32.000 32.500 0.004 0.000 0.766 319 K HN 0.347 nan 8.250 nan 0.000 0.466 320 A N -0.299 122.521 122.820 -0.000 0.000 1.940 320 A HA -0.167 4.154 4.320 0.002 0.000 0.219 320 A C 1.219 178.836 177.584 0.055 0.000 1.176 320 A CA 2.126 54.179 52.037 0.028 0.000 0.631 320 A CB -0.510 18.458 19.000 -0.054 0.000 0.814 320 A HN 0.328 nan 8.150 nan 0.000 0.446 321 T N -2.733 111.809 114.554 -0.020 0.000 5.315 321 T HA -0.133 4.218 4.350 0.002 0.000 0.268 321 T C 0.521 175.168 174.700 -0.088 0.000 2.179 321 T CA 0.999 63.061 62.100 -0.063 0.000 3.728 321 T CB -1.931 66.879 68.868 -0.097 0.000 0.572 321 T HN 1.553 nan 8.240 nan 0.000 1.086 322 G N 1.092 109.846 108.800 -0.077 0.000 2.356 322 G HA2 0.534 4.495 3.960 0.002 0.000 0.273 322 G HA3 0.534 4.495 3.960 0.002 0.000 0.273 322 G C 0.492 175.354 174.900 -0.063 0.000 1.213 322 G CA 0.183 45.242 45.100 -0.068 0.000 0.955 322 G HN 1.116 nan 8.290 nan 0.000 0.454 323 A N 3.046 125.834 122.820 -0.053 0.000 2.515 323 A HA 0.091 4.412 4.320 0.002 0.000 0.276 323 A C 0.819 178.382 177.584 -0.035 0.000 1.104 323 A CA 0.165 52.177 52.037 -0.042 0.000 0.822 323 A CB -0.269 18.710 19.000 -0.035 0.000 1.016 323 A HN 0.644 nan 8.150 nan 0.000 0.530 324 N N 2.526 121.202 118.700 -0.039 0.000 2.696 324 N HA 0.328 5.069 4.740 0.002 0.000 0.308 324 N C 0.542 176.036 175.510 -0.026 0.000 1.915 324 N CA -0.137 52.893 53.050 -0.033 0.000 0.906 324 N CB 0.730 39.187 38.487 -0.051 0.000 1.284 324 N HN 0.235 nan 8.380 nan 0.000 0.488 325 V N 0.042 119.943 119.914 -0.021 0.000 2.426 325 V HA 0.146 4.267 4.120 0.002 0.000 0.242 325 V C 0.860 176.947 176.094 -0.012 0.000 1.036 325 V CA 0.777 63.067 62.300 -0.017 0.000 1.044 325 V CB -0.209 31.605 31.823 -0.016 0.000 0.688 325 V HN 0.468 nan 8.190 nan 0.000 0.462 326 I N -1.199 119.365 120.570 -0.010 0.000 2.339 326 I HA 0.543 4.714 4.170 0.002 0.000 0.290 326 I C 0.014 176.130 176.117 -0.003 0.000 0.994 326 I CA 0.070 61.367 61.300 -0.006 0.000 1.191 326 I CB 0.650 38.647 38.000 -0.005 0.000 1.343 326 I HN 0.041 nan 8.210 nan 0.000 0.458 327 T N 4.010 118.564 114.554 -0.000 0.000 3.594 327 T HA 0.273 4.624 4.350 0.002 0.000 0.315 327 T C 0.099 174.802 174.700 0.006 0.000 0.912 327 T CA -0.272 61.831 62.100 0.005 0.000 0.985 327 T CB -0.588 68.284 68.868 0.008 0.000 1.201 327 T HN 0.771 nan 8.240 nan 0.000 0.569 328 N N 1.612 120.314 118.700 0.003 0.000 2.514 328 N HA 0.537 5.278 4.740 0.002 0.000 0.277 328 N C 1.090 176.601 175.510 0.002 0.000 1.126 328 N CA 0.172 53.224 53.050 0.002 0.000 0.978 328 N CB 1.161 39.648 38.487 0.000 0.000 1.106 328 N HN 0.320 nan 8.380 nan 0.000 0.461 329 I N -0.750 119.821 120.570 0.001 0.000 4.894 329 I HA -0.503 3.668 4.170 0.002 0.000 0.039 329 I C 0.058 176.175 176.117 -0.001 0.000 0.635 329 I CA 1.747 63.046 61.300 -0.001 0.000 0.274 329 I CB -0.342 37.657 38.000 -0.003 0.000 0.355 329 I HN 0.707 nan 8.210 nan 0.000 0.151 330 K N 1.769 122.168 120.400 -0.002 0.000 2.261 330 K HA 0.255 4.576 4.320 0.002 0.000 0.242 330 K C -0.815 175.785 176.600 -0.001 0.000 1.083 330 K CA 0.142 56.427 56.287 -0.003 0.000 0.880 330 K CB 0.305 32.801 32.500 -0.006 0.000 1.353 330 K HN 0.533 nan 8.250 nan 0.000 0.486 331 D N 0.751 121.150 120.400 -0.002 0.000 3.126 331 D HA -0.165 4.476 4.640 0.002 0.000 0.197 331 D C -0.942 175.358 176.300 0.000 0.000 1.254 331 D CA 0.766 54.765 54.000 -0.001 0.000 0.785 331 D CB -0.239 40.560 40.800 -0.002 0.000 0.861 331 D HN 0.217 nan 8.370 nan 0.000 0.392 332 L N 1.888 123.112 121.223 0.002 0.000 2.404 332 L HA 0.140 4.481 4.340 0.002 0.000 0.272 332 L C 1.349 178.221 176.870 0.004 0.000 0.980 332 L CA -0.126 54.715 54.840 0.002 0.000 0.836 332 L CB 1.898 43.958 42.059 0.002 0.000 1.238 332 L HN 0.177 nan 8.230 nan 0.000 0.408 333 S N 1.804 117.506 115.700 0.002 0.000 2.527 333 S HA 0.080 4.551 4.470 0.002 0.000 0.227 333 S C 1.679 176.281 174.600 0.003 0.000 1.059 333 S CA 0.442 58.644 58.200 0.003 0.000 0.919 333 S CB 0.337 63.538 63.200 0.002 0.000 0.805 333 S HN 0.556 nan 8.310 nan 0.000 0.500 334 A N 1.551 124.371 122.820 0.000 0.000 1.940 334 A HA 0.007 4.328 4.320 0.002 0.000 0.219 334 A C 1.100 178.683 177.584 -0.003 0.000 1.176 334 A CA 1.004 53.040 52.037 -0.002 0.000 0.631 334 A CB -0.392 18.606 19.000 -0.004 0.000 0.814 334 A HN 0.550 nan 8.150 nan 0.000 0.446 335 Q N -0.149 119.649 119.800 -0.002 0.000 2.271 335 Q HA 0.526 4.867 4.340 0.002 0.000 0.258 335 Q C -1.488 174.513 176.000 0.001 0.000 0.936 335 Q CA -0.110 55.691 55.803 -0.005 0.000 0.909 335 Q CB 1.281 30.013 28.738 -0.010 0.000 1.253 335 Q HN 0.425 nan 8.270 nan 0.000 0.440 336 D N 2.173 122.572 120.400 -0.002 0.000 2.484 336 D HA 0.090 4.731 4.640 0.002 0.000 0.223 336 D C -1.129 175.170 176.300 -0.001 0.000 1.350 336 D CA -0.083 53.922 54.000 0.007 0.000 0.940 336 D CB -0.170 40.642 40.800 0.019 0.000 1.525 336 D HN 0.509 nan 8.370 nan 0.000 0.504 337 L N 1.820 123.032 121.223 -0.018 0.000 2.966 337 L HA 0.582 4.923 4.340 0.002 0.000 0.262 337 L C 0.808 177.654 176.870 -0.040 0.000 1.165 337 L CA -0.018 54.800 54.840 -0.038 0.000 0.978 337 L CB 0.691 42.708 42.059 -0.071 0.000 1.337 337 L HN 0.439 nan 8.230 nan 0.000 0.563 338 G N 1.026 109.820 108.800 -0.009 0.000 2.404 338 G HA2 0.118 4.079 3.960 0.002 0.000 0.289 338 G HA3 0.118 4.079 3.960 0.002 0.000 0.289 338 G C -0.144 174.812 174.900 0.093 0.000 1.074 338 G CA 0.137 45.253 45.100 0.026 0.000 1.210 338 G HN 0.468 nan 8.290 nan 0.000 0.434 339 D N 0.748 121.259 120.400 0.184 0.000 3.292 339 D HA -0.290 4.351 4.640 0.002 0.000 0.175 339 D C 1.236 177.608 176.300 0.121 0.000 1.192 339 D CA 1.722 55.852 54.000 0.216 0.000 1.026 339 D CB -0.683 40.216 40.800 0.164 0.000 0.538 339 D HN 0.763 nan 8.370 nan 0.000 0.566 340 A N -0.950 121.926 122.820 0.092 0.000 3.847 340 A HA 0.667 4.988 4.320 0.002 0.000 0.152 340 A C 1.279 178.896 177.584 0.056 0.000 1.527 340 A CA 0.933 53.009 52.037 0.065 0.000 1.022 340 A CB 0.290 19.322 19.000 0.053 0.000 1.715 340 A HN 0.619 nan 8.150 nan 0.000 0.650 341 G N -1.407 107.417 108.800 0.039 0.000 2.759 341 G HA2 0.402 4.363 3.960 0.002 0.000 0.208 341 G HA3 0.402 4.363 3.960 0.002 0.000 0.208 341 G C -0.173 174.733 174.900 0.010 0.000 1.076 341 G CA -0.084 45.032 45.100 0.026 0.000 0.789 341 G HN 0.296 nan 8.290 nan 0.000 0.546 342 L N 1.645 122.876 121.223 0.013 0.000 2.534 342 L HA 0.465 4.806 4.340 0.002 0.000 0.271 342 L C 0.151 176.995 176.870 -0.044 0.000 1.178 342 L CA 0.202 55.040 54.840 -0.003 0.000 0.907 342 L CB 0.786 42.862 42.059 0.027 0.000 1.164 342 L HN -0.070 nan 8.230 nan 0.000 0.482 343 V N 3.380 123.231 119.914 -0.105 0.000 3.049 343 V HA 0.490 4.611 4.120 0.002 0.000 0.309 343 V C -0.537 175.365 176.094 -0.321 0.000 1.148 343 V CA -0.624 61.547 62.300 -0.216 0.000 0.990 343 V CB 1.924 33.668 31.823 -0.132 0.000 1.039 343 V HN 0.846 nan 8.190 nan 0.000 0.430 344 E N 2.876 122.737 120.200 -0.565 0.000 4.395 344 E HA -0.210 4.141 4.350 0.002 0.000 0.190 344 E C -0.344 176.054 176.600 -0.336 0.000 1.926 344 E CA 1.065 57.162 56.400 -0.505 0.000 1.001 344 E CB -0.235 29.323 29.700 -0.238 0.000 1.026 344 E HN 0.912 nan 8.360 nan 0.000 0.337 345 E N 4.267 124.286 120.200 -0.301 0.000 2.129 345 E HA 0.073 4.424 4.350 0.002 0.000 0.283 345 E C 0.696 177.349 176.600 0.087 0.000 1.080 345 E CA -0.634 55.827 56.400 0.103 0.000 0.867 345 E CB 0.475 30.465 29.700 0.484 0.000 1.056 345 E HN 0.290 nan 8.360 nan 0.000 0.404 346 R N 4.454 124.975 120.500 0.035 0.000 2.490 346 R HA 0.119 4.460 4.340 0.002 0.000 0.280 346 R C -0.141 176.183 176.300 0.041 0.000 1.077 346 R CA -0.532 55.585 56.100 0.028 0.000 1.065 346 R CB 0.453 30.755 30.300 0.003 0.000 1.003 346 R HN 0.393 nan 8.270 nan 0.000 0.470 347 K N -0.168 120.253 120.400 0.036 0.000 3.193 347 K HA -0.196 4.125 4.320 0.002 0.000 0.294 347 K C 0.614 177.236 176.600 0.037 0.000 1.185 347 K CA 1.532 57.839 56.287 0.033 0.000 0.866 347 K CB -2.199 30.314 32.500 0.022 0.000 1.227 347 K HN 0.878 nan 8.250 nan 0.000 0.467 348 I N -4.348 116.252 120.570 0.050 0.000 2.886 348 I HA 0.345 4.516 4.170 0.002 0.000 0.299 348 I C 1.913 178.053 176.117 0.037 0.000 1.044 348 I CA 0.265 61.591 61.300 0.042 0.000 1.310 348 I CB 1.530 39.558 38.000 0.046 0.000 1.441 348 I HN 0.184 nan 8.210 nan 0.000 0.578 349 S N 3.097 118.813 115.700 0.028 0.000 4.158 349 S HA -0.207 4.264 4.470 0.002 0.000 0.535 349 S C 0.385 174.999 174.600 0.024 0.000 1.843 349 S CA 1.954 60.169 58.200 0.024 0.000 4.225 349 S CB -1.831 61.385 63.200 0.026 0.000 0.460 349 S HN 2.317 nan 8.310 nan 0.000 0.454 350 G N -1.155 107.662 108.800 0.028 0.000 2.316 350 G HA2 0.481 4.442 3.960 0.002 0.000 0.296 350 G HA3 0.481 4.442 3.960 0.002 0.000 0.296 350 G C -0.369 174.548 174.900 0.027 0.000 1.399 350 G CA 0.655 45.770 45.100 0.025 0.000 0.833 350 G HN 0.929 nan 8.290 nan 0.000 0.565 351 D N -0.911 119.503 120.400 0.023 0.000 4.520 351 D HA -0.198 4.443 4.640 0.002 0.000 0.212 351 D C 0.804 177.119 176.300 0.025 0.000 0.773 351 D CA 2.587 56.601 54.000 0.023 0.000 1.822 351 D CB -1.096 39.718 40.800 0.024 0.000 1.073 351 D HN 0.865 nan 8.370 nan 0.000 0.411 352 S N -0.344 115.375 115.700 0.032 0.000 2.541 352 S HA 0.693 5.164 4.470 0.002 0.000 0.280 352 S C -0.839 173.794 174.600 0.055 0.000 1.112 352 S CA -0.928 57.294 58.200 0.037 0.000 0.925 352 S CB 1.807 65.028 63.200 0.036 0.000 1.067 352 S HN 0.368 nan 8.310 nan 0.000 0.479 353 M N 2.675 122.310 119.600 0.058 0.000 2.190 353 M HA 0.744 5.225 4.480 0.002 0.000 0.312 353 M C -1.473 174.871 176.300 0.073 0.000 0.990 353 M CA -0.835 54.524 55.300 0.099 0.000 0.927 353 M CB 0.556 33.216 32.600 0.099 0.000 1.571 353 M HN 0.563 nan 8.290 nan 0.000 0.427 354 I N 6.216 126.870 120.570 0.140 0.000 2.637 354 I HA 0.727 4.898 4.170 0.002 0.000 0.285 354 I C -2.378 173.860 176.117 0.202 0.000 1.222 354 I CA -0.507 60.835 61.300 0.071 0.000 1.067 354 I CB 1.528 39.564 38.000 0.060 0.000 1.279 354 I HN 0.686 nan 8.210 nan 0.000 0.441 355 F N 7.455 127.431 119.950 0.042 0.000 2.622 355 F HA 0.718 5.246 4.527 0.002 0.000 0.318 355 F C -0.947 174.882 175.800 0.048 0.000 1.135 355 F CA -1.187 56.836 58.000 0.038 0.000 1.015 355 F CB 0.407 39.419 39.000 0.021 0.000 1.275 355 F HN 0.363 nan 8.300 nan 0.000 0.457 356 V N 1.962 121.952 119.914 0.128 0.000 3.214 356 V HA 0.504 4.625 4.120 0.002 0.000 0.306 356 V C 0.352 176.514 176.094 0.114 0.000 1.078 356 V CA -0.421 61.920 62.300 0.068 0.000 1.077 356 V CB 1.271 33.160 31.823 0.109 0.000 1.121 356 V HN 1.001 nan 8.190 nan 0.000 0.468 357 E N 2.056 122.298 120.200 0.071 0.000 2.455 357 E HA 0.114 4.465 4.350 0.002 0.000 0.259 357 E C -0.579 176.065 176.600 0.073 0.000 1.245 357 E CA -0.089 56.357 56.400 0.077 0.000 1.013 357 E CB 0.299 30.033 29.700 0.057 0.000 0.978 357 E HN 0.806 nan 8.360 nan 0.000 0.479 358 E N -0.508 119.724 120.200 0.052 0.000 2.316 358 E HA 0.255 4.606 4.350 0.002 0.000 0.254 358 E C -1.984 174.619 176.600 0.005 0.000 0.902 358 E CA -0.523 55.879 56.400 0.003 0.000 0.801 358 E CB 1.081 30.774 29.700 -0.011 0.000 1.270 358 E HN 0.550 nan 8.360 nan 0.000 0.414 359 C N 7.199 126.512 119.300 0.020 0.000 2.492 359 C HA 0.408 4.869 4.460 0.002 0.000 0.284 359 C C -0.176 174.861 174.990 0.079 0.000 1.082 359 C CA -0.780 58.279 59.018 0.069 0.000 1.555 359 C CB -0.960 26.852 27.740 0.119 0.000 1.798 359 C HN 0.831 nan 8.230 nan 0.000 0.413 360 K N 4.905 125.298 120.400 -0.011 0.000 2.475 360 K HA -0.151 4.170 4.320 0.002 0.000 0.259 360 K C -0.471 176.184 176.600 0.091 0.000 1.029 360 K CA 1.717 57.977 56.287 -0.044 0.000 1.137 360 K CB 0.037 32.536 32.500 -0.002 0.000 0.774 360 K HN 0.984 nan 8.250 nan 0.000 0.475 361 H N 2.351 121.426 119.070 0.008 0.000 3.212 361 H HA 0.096 4.653 4.556 0.002 0.000 0.306 361 H C -2.644 172.686 175.328 0.004 0.000 1.198 361 H CA -1.486 54.565 56.048 0.005 0.000 1.532 361 H CB 0.481 30.245 29.762 0.003 0.000 2.133 361 H HN 0.345 nan 8.280 nan 0.000 0.395 362 P HA -0.223 nan 4.420 nan 0.000 0.212 362 P C 0.769 178.081 177.300 0.020 0.000 1.128 362 P CA 1.576 64.688 63.100 0.019 0.000 0.961 362 P CB 0.387 32.105 31.700 0.029 0.000 0.782 363 K N -2.025 118.405 120.400 0.050 0.000 2.520 363 K HA 0.495 4.816 4.320 0.002 0.000 0.256 363 K C 0.503 177.143 176.600 0.067 0.000 1.033 363 K CA 0.053 56.366 56.287 0.043 0.000 1.007 363 K CB 0.025 32.544 32.500 0.031 0.000 1.330 363 K HN 0.165 nan 8.250 nan 0.000 0.507 364 A N -0.709 122.137 122.820 0.043 0.000 2.930 364 A HA -0.146 4.175 4.320 0.002 0.000 0.273 364 A C 0.167 177.775 177.584 0.041 0.000 1.435 364 A CA 0.943 53.005 52.037 0.042 0.000 0.780 364 A CB -2.469 16.564 19.000 0.055 0.000 1.034 364 A HN 0.438 nan 8.150 nan 0.000 0.562 365 V N -2.365 117.562 119.914 0.023 0.000 2.881 365 V HA 0.968 5.089 4.120 0.002 0.000 0.316 365 V C 0.600 176.698 176.094 0.007 0.000 1.070 365 V CA 0.061 62.367 62.300 0.010 0.000 0.976 365 V CB 1.585 33.401 31.823 -0.011 0.000 1.038 365 V HN 1.460 nan 8.190 nan 0.000 0.446 366 T N 0.481 115.040 114.554 0.008 0.000 2.771 366 T HA 0.685 5.036 4.350 0.002 0.000 0.290 366 T C -0.178 174.521 174.700 -0.001 0.000 1.005 366 T CA -0.444 61.661 62.100 0.008 0.000 0.944 366 T CB 1.073 69.953 68.868 0.020 0.000 1.147 366 T HN 1.295 nan 8.240 nan 0.000 0.534 367 M N 2.550 122.149 119.600 -0.002 0.000 2.400 367 M HA 0.460 4.941 4.480 0.002 0.000 0.192 367 M C -2.244 174.050 176.300 -0.010 0.000 0.977 367 M CA -1.323 53.971 55.300 -0.010 0.000 0.965 367 M CB 0.571 33.165 32.600 -0.010 0.000 2.816 367 M HN 0.868 nan 8.290 nan 0.000 0.413 368 L N 2.729 123.943 121.223 -0.015 0.000 2.612 368 L HA 0.925 5.266 4.340 0.002 0.000 0.256 368 L C -1.981 174.873 176.870 -0.028 0.000 0.949 368 L CA -0.715 54.116 54.840 -0.015 0.000 0.867 368 L CB 1.170 43.227 42.059 -0.003 0.000 1.417 368 L HN 0.681 nan 8.230 nan 0.000 0.414 369 I N 1.066 121.620 120.570 -0.027 0.000 3.229 369 I HA 0.476 4.647 4.170 0.002 0.000 0.313 369 I C 1.370 177.471 176.117 -0.027 0.000 1.317 369 I CA -0.399 60.877 61.300 -0.039 0.000 0.940 369 I CB 2.028 39.997 38.000 -0.051 0.000 1.315 369 I HN 0.860 nan 8.210 nan 0.000 0.484 370 R N 2.310 122.792 120.500 -0.030 0.000 2.133 370 R HA -0.131 4.210 4.340 0.002 0.000 0.247 370 R C 1.449 177.741 176.300 -0.013 0.000 1.151 370 R CA 2.232 58.322 56.100 -0.018 0.000 0.971 370 R CB -0.913 29.375 30.300 -0.020 0.000 0.866 370 R HN 1.025 nan 8.270 nan 0.000 0.447 371 G N -0.214 108.575 108.800 -0.017 0.000 2.999 371 G HA2 -0.441 3.520 3.960 0.002 0.000 0.335 371 G HA3 -0.441 3.520 3.960 0.002 0.000 0.335 371 G C 0.251 175.147 174.900 -0.007 0.000 1.346 371 G CA 1.831 46.923 45.100 -0.013 0.000 1.351 371 G HN 0.550 nan 8.290 nan 0.000 0.902 372 T N -0.889 113.663 114.554 -0.003 0.000 2.841 372 T HA 0.587 4.938 4.350 0.002 0.000 0.296 372 T C -0.245 174.460 174.700 0.009 0.000 1.166 372 T CA 0.008 62.110 62.100 0.003 0.000 1.007 372 T CB 1.681 70.552 68.868 0.005 0.000 1.253 372 T HN 0.569 nan 8.240 nan 0.000 0.511 373 T N 1.294 115.859 114.554 0.018 0.000 2.898 373 T HA 0.174 4.525 4.350 0.002 0.000 0.301 373 T C 1.495 176.217 174.700 0.037 0.000 1.049 373 T CA -0.490 61.628 62.100 0.029 0.000 1.095 373 T CB 0.934 69.825 68.868 0.038 0.000 0.976 373 T HN 0.800 nan 8.240 nan 0.000 0.539 374 E N 0.925 121.150 120.200 0.042 0.000 2.160 374 E HA -0.377 3.974 4.350 0.002 0.000 0.237 374 E C 1.552 178.128 176.600 -0.040 0.000 1.069 374 E CA 2.380 58.787 56.400 0.011 0.000 0.950 374 E CB -0.219 29.507 29.700 0.042 0.000 0.832 374 E HN 0.757 nan 8.360 nan 0.000 0.496 375 H N -1.053 118.019 119.070 0.003 0.000 2.357 375 H HA -0.054 4.502 4.556 0.002 0.000 0.301 375 H C 1.972 177.302 175.328 0.002 0.000 1.082 375 H CA 1.292 57.342 56.048 0.003 0.000 1.342 375 H CB -0.217 29.547 29.762 0.003 0.000 1.389 375 H HN 0.171 nan 8.280 nan 0.000 0.511 376 V N 0.050 120.029 119.914 0.108 0.000 2.548 376 V HA -0.117 4.004 4.120 0.002 0.000 0.249 376 V C 1.955 178.064 176.094 0.024 0.000 1.055 376 V CA 1.393 63.727 62.300 0.056 0.000 1.065 376 V CB -0.373 31.477 31.823 0.045 0.000 0.681 376 V HN 0.357 nan 8.190 nan 0.000 0.462 377 I N 0.289 120.867 120.570 0.013 0.000 2.480 377 I HA 0.028 4.199 4.170 0.002 0.000 0.251 377 I C 2.197 178.299 176.117 -0.024 0.000 1.124 377 I CA 1.799 63.096 61.300 -0.005 0.000 1.444 377 I CB -0.341 37.656 38.000 -0.006 0.000 1.098 377 I HN 0.464 nan 8.210 nan 0.000 0.428 378 E N 0.882 121.051 120.200 -0.051 0.000 2.086 378 E HA -0.290 4.061 4.350 0.002 0.000 0.205 378 E C 2.023 178.596 176.600 -0.044 0.000 1.027 378 E CA 2.060 58.414 56.400 -0.075 0.000 0.830 378 E CB -0.167 29.443 29.700 -0.151 0.000 0.751 378 E HN 0.443 nan 8.360 nan 0.000 0.456 379 E N -0.427 119.756 120.200 -0.029 0.000 2.072 379 E HA -0.108 4.243 4.350 0.002 0.000 0.191 379 E C 2.325 178.919 176.600 -0.010 0.000 0.985 379 E CA 1.506 57.897 56.400 -0.015 0.000 0.801 379 E CB -0.420 29.279 29.700 -0.003 0.000 0.750 379 E HN 0.457 nan 8.360 nan 0.000 0.452 380 V N -0.677 119.233 119.914 -0.008 0.000 2.667 380 V HA 0.019 4.140 4.120 0.002 0.000 0.252 380 V C 2.326 178.414 176.094 -0.010 0.000 1.065 380 V CA 1.438 63.734 62.300 -0.006 0.000 1.083 380 V CB -0.983 30.838 31.823 -0.004 0.000 0.692 380 V HN 0.119 nan 8.190 nan 0.000 0.468 381 A N 2.384 125.195 122.820 -0.014 0.000 1.898 381 A HA -0.143 4.178 4.320 0.002 0.000 0.216 381 A C 2.499 180.075 177.584 -0.014 0.000 1.181 381 A CA 1.943 53.971 52.037 -0.015 0.000 0.620 381 A CB -0.497 18.491 19.000 -0.020 0.000 0.819 381 A HN 0.723 nan 8.150 nan 0.000 0.442 382 R N -0.583 119.907 120.500 -0.015 0.000 2.062 382 R HA 0.157 4.498 4.340 0.002 0.000 0.226 382 R C 2.227 178.521 176.300 -0.009 0.000 1.125 382 R CA 1.334 57.427 56.100 -0.013 0.000 0.966 382 R CB -0.861 29.430 30.300 -0.015 0.000 0.861 382 R HN 0.266 nan 8.270 nan 0.000 0.433 383 A N 1.656 124.471 122.820 -0.008 0.000 1.940 383 A HA -0.116 4.205 4.320 0.002 0.000 0.219 383 A C 2.347 179.928 177.584 -0.005 0.000 1.176 383 A CA 1.677 53.711 52.037 -0.005 0.000 0.631 383 A CB -0.694 18.304 19.000 -0.004 0.000 0.814 383 A HN 0.243 nan 8.150 nan 0.000 0.446 384 V N 0.064 119.974 119.914 -0.006 0.000 2.667 384 V HA -0.152 3.969 4.120 0.002 0.000 0.252 384 V C 2.066 178.157 176.094 -0.006 0.000 1.065 384 V CA 2.549 64.845 62.300 -0.007 0.000 1.083 384 V CB -0.349 31.470 31.823 -0.008 0.000 0.692 384 V HN 0.664 nan 8.190 nan 0.000 0.468 385 D N -0.212 120.184 120.400 -0.007 0.000 2.137 385 D HA -0.174 4.467 4.640 0.002 0.000 0.202 385 D C 1.843 178.140 176.300 -0.004 0.000 0.970 385 D CA 1.519 55.515 54.000 -0.006 0.000 0.837 385 D CB -0.054 40.742 40.800 -0.007 0.000 0.981 385 D HN 0.608 nan 8.370 nan 0.000 0.475 386 D N -0.368 120.030 120.400 -0.004 0.000 2.221 386 D HA -0.091 4.550 4.640 0.002 0.000 0.204 386 D C 1.862 178.160 176.300 -0.002 0.000 0.982 386 D CA 1.391 55.390 54.000 -0.002 0.000 0.857 386 D CB 0.029 40.828 40.800 -0.002 0.000 0.934 386 D HN 0.204 nan 8.370 nan 0.000 0.475 387 A N -0.397 122.422 122.820 -0.003 0.000 1.929 387 A HA -0.048 4.273 4.320 0.002 0.000 0.216 387 A C 2.324 179.906 177.584 -0.003 0.000 1.176 387 A CA 1.145 53.180 52.037 -0.003 0.000 0.628 387 A CB -0.672 18.326 19.000 -0.003 0.000 0.816 387 A HN 0.249 nan 8.150 nan 0.000 0.444 388 V N -0.492 119.420 119.914 -0.004 0.000 2.788 388 V HA 0.029 4.150 4.120 0.002 0.000 0.251 388 V C 2.251 178.344 176.094 -0.003 0.000 1.068 388 V CA 1.974 64.272 62.300 -0.004 0.000 1.090 388 V CB -0.208 31.612 31.823 -0.005 0.000 0.710 388 V HN 0.534 nan 8.190 nan 0.000 0.467 389 G N -0.317 108.481 108.800 -0.002 0.000 2.437 389 G HA2 -0.113 3.848 3.960 0.002 0.000 0.212 389 G HA3 -0.113 3.848 3.960 0.002 0.000 0.212 389 G C 1.665 176.565 174.900 -0.001 0.000 1.174 389 G CA 1.102 46.201 45.100 -0.001 0.000 0.811 389 G HN 0.586 nan 8.290 nan 0.000 0.537 390 V N -0.426 119.487 119.914 -0.000 0.000 2.427 390 V HA -0.118 4.003 4.120 0.002 0.000 0.248 390 V C 2.613 178.707 176.094 0.001 0.000 1.051 390 V CA 1.792 64.093 62.300 0.001 0.000 1.048 390 V CB -0.814 31.010 31.823 0.002 0.000 0.666 390 V HN 0.111 nan 8.190 nan 0.000 0.456 391 V N 1.867 121.782 119.914 0.000 0.000 2.515 391 V HA -0.046 4.075 4.120 0.002 0.000 0.250 391 V C 2.944 179.038 176.094 0.000 0.000 1.058 391 V CA 2.055 64.355 62.300 0.000 0.000 1.064 391 V CB -1.465 30.358 31.823 -0.000 0.000 0.675 391 V HN 0.658 nan 8.190 nan 0.000 0.461 392 G N -1.151 107.649 108.800 -0.000 0.000 2.422 392 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 392 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 392 G C 1.688 176.588 174.900 0.000 0.000 1.146 392 G CA 1.345 46.444 45.100 -0.000 0.000 0.769 392 G HN 0.547 nan 8.290 nan 0.000 0.547 393 C N 0.381 119.682 119.300 0.000 0.000 2.466 393 C HA 0.044 4.505 4.460 0.002 0.000 0.278 393 C C 3.169 178.160 174.990 0.001 0.000 1.288 393 C CA 1.500 60.519 59.018 0.001 0.000 1.722 393 C CB -0.777 26.964 27.740 0.001 0.000 2.017 393 C HN 0.428 nan 8.230 nan 0.000 0.488 394 T N 2.391 116.946 114.554 0.001 0.000 3.043 394 T HA -0.026 4.325 4.350 0.002 0.000 0.263 394 T C 1.472 176.173 174.700 0.001 0.000 1.094 394 T CA 1.084 63.185 62.100 0.002 0.000 1.127 394 T CB -0.363 68.506 68.868 0.002 0.000 0.905 394 T HN 0.625 nan 8.240 nan 0.000 0.490 395 I N 0.661 121.232 120.570 0.001 0.000 2.502 395 I HA -0.028 4.143 4.170 0.002 0.000 0.258 395 I C 0.897 177.015 176.117 0.001 0.000 1.172 395 I CA 0.726 62.027 61.300 0.001 0.000 1.430 395 I CB -0.856 37.145 38.000 0.001 0.000 1.086 395 I HN -0.019 nan 8.210 nan 0.000 0.440 396 E N 2.398 122.598 120.200 0.001 0.000 2.391 396 E HA 0.049 4.400 4.350 0.002 0.000 0.255 396 E C 0.158 176.758 176.600 0.001 0.000 1.187 396 E CA -0.272 56.128 56.400 0.001 0.000 0.941 396 E CB 0.335 30.035 29.700 0.001 0.000 1.010 396 E HN 0.501 nan 8.360 nan 0.000 0.458 397 D N 0.598 120.999 120.400 0.001 0.000 2.349 397 D HA 0.141 4.782 4.640 0.002 0.000 0.239 397 D C 0.570 176.871 176.300 0.001 0.000 1.315 397 D CA 0.529 54.529 54.000 0.001 0.000 0.937 397 D CB 0.457 41.258 40.800 0.001 0.000 1.133 397 D HN 0.664 nan 8.370 nan 0.000 0.489 398 G N -0.053 108.748 108.800 0.001 0.000 2.179 398 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 398 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 398 G C 0.032 174.932 174.900 0.001 0.000 0.990 398 G CA 0.342 45.443 45.100 0.001 0.000 0.646 398 G HN 0.892 nan 8.290 nan 0.000 0.517 399 R N -0.386 120.115 120.500 0.002 0.000 2.651 399 R HA 0.863 5.204 4.340 0.002 0.000 0.278 399 R C -0.662 175.640 176.300 0.004 0.000 1.010 399 R CA -0.881 55.221 56.100 0.003 0.000 0.896 399 R CB 1.732 32.034 30.300 0.003 0.000 1.211 399 R HN 0.893 nan 8.270 nan 0.000 0.456 400 I N 1.481 122.054 120.570 0.005 0.000 2.654 400 I HA 0.652 4.823 4.170 0.002 0.000 0.282 400 I C -1.766 174.356 176.117 0.008 0.000 1.258 400 I CA -0.770 60.534 61.300 0.006 0.000 1.088 400 I CB 1.610 39.614 38.000 0.005 0.000 1.316 400 I HN 0.634 nan 8.210 nan 0.000 0.448 401 V N 5.470 125.390 119.914 0.010 0.000 2.848 401 V HA 0.289 4.410 4.120 0.002 0.000 0.252 401 V C -0.809 175.294 176.094 0.014 0.000 1.760 401 V CA -0.313 61.995 62.300 0.013 0.000 0.901 401 V CB 2.212 34.044 31.823 0.015 0.000 1.324 401 V HN 0.827 nan 8.190 nan 0.000 0.464 402 S N 4.579 120.289 115.700 0.018 0.000 2.549 402 S HA 0.667 5.138 4.470 0.002 0.000 0.283 402 S C 0.443 175.053 174.600 0.017 0.000 1.320 402 S CA 0.307 58.518 58.200 0.018 0.000 1.058 402 S CB 1.291 64.504 63.200 0.022 0.000 0.882 402 S HN 1.448 nan 8.310 nan 0.000 0.498 403 G N 0.662 109.470 108.800 0.013 0.000 2.552 403 G HA2 0.711 4.672 3.960 0.002 0.000 0.324 403 G HA3 0.711 4.672 3.960 0.002 0.000 0.324 403 G C 0.418 175.323 174.900 0.008 0.000 1.217 403 G CA -0.237 44.869 45.100 0.010 0.000 0.989 403 G HN 1.125 nan 8.290 nan 0.000 0.490 404 G N -0.745 108.057 108.800 0.005 0.000 2.622 404 G HA2 0.308 4.269 3.960 0.002 0.000 0.272 404 G HA3 0.308 4.269 3.960 0.002 0.000 0.272 404 G C 1.267 176.167 174.900 0.000 0.000 1.308 404 G CA 0.920 46.021 45.100 0.001 0.000 0.919 404 G HN 2.557 nan 8.290 nan 0.000 0.565 405 G N -1.927 106.873 108.800 -0.000 0.000 2.356 405 G HA2 0.186 4.147 3.960 0.002 0.000 0.296 405 G HA3 0.186 4.147 3.960 0.002 0.000 0.296 405 G C 1.559 176.453 174.900 -0.011 0.000 1.022 405 G CA 1.764 46.864 45.100 0.000 0.000 0.961 405 G HN 2.913 nan 8.290 nan 0.000 0.510 406 S N -4.107 111.580 115.700 -0.022 0.000 3.358 406 S HA -0.352 4.119 4.470 0.002 0.000 0.309 406 S C 2.100 176.659 174.600 -0.068 0.000 1.247 406 S CA 2.452 60.625 58.200 -0.046 0.000 0.961 406 S CB -2.667 60.500 63.200 -0.054 0.000 1.074 406 S HN 2.452 nan 8.310 nan 0.000 0.625 407 T N -1.279 113.253 114.554 -0.037 0.000 2.869 407 T HA -0.152 4.199 4.350 0.002 0.000 0.270 407 T C 1.395 176.067 174.700 -0.047 0.000 1.082 407 T CA 1.408 63.491 62.100 -0.028 0.000 1.123 407 T CB -0.509 68.364 68.868 0.009 0.000 0.856 407 T HN 0.789 nan 8.240 nan 0.000 0.499 408 E N 0.499 120.673 120.200 -0.043 0.000 2.051 408 E HA -0.079 4.272 4.350 0.002 0.000 0.189 408 E C 2.294 178.857 176.600 -0.062 0.000 0.979 408 E CA 0.818 57.197 56.400 -0.036 0.000 0.803 408 E CB -0.230 29.457 29.700 -0.022 0.000 0.761 408 E HN 0.335 nan 8.360 nan 0.000 0.451 409 V N 1.504 121.366 119.914 -0.085 0.000 2.370 409 V HA -0.234 3.887 4.120 0.002 0.000 0.252 409 V C 1.683 177.699 176.094 -0.129 0.000 1.068 409 V CA 2.265 64.505 62.300 -0.099 0.000 1.061 409 V CB -0.210 31.552 31.823 -0.102 0.000 0.656 409 V HN 0.300 nan 8.190 nan 0.000 0.455 410 E N -0.553 119.514 120.200 -0.222 0.000 2.460 410 E HA 0.060 4.411 4.350 0.002 0.000 0.200 410 E C 1.996 178.552 176.600 -0.072 0.000 1.011 410 E CA 0.375 56.625 56.400 -0.251 0.000 0.912 410 E CB -0.007 29.192 29.700 -0.836 0.000 0.953 410 E HN 0.605 nan 8.360 nan 0.000 0.494 411 L N 1.241 122.434 121.223 -0.050 0.000 2.083 411 L HA -0.104 4.237 4.340 0.002 0.000 0.209 411 L C 1.862 178.742 176.870 0.017 0.000 1.083 411 L CA 2.210 57.058 54.840 0.013 0.000 0.752 411 L CB -1.320 40.744 42.059 0.007 0.000 0.899 411 L HN -0.030 nan 8.230 nan 0.000 0.433 412 S N 1.443 117.142 115.700 -0.002 0.000 2.428 412 S HA -0.197 4.274 4.470 0.002 0.000 0.230 412 S C 2.001 176.613 174.600 0.020 0.000 1.014 412 S CA 1.337 59.543 58.200 0.011 0.000 0.957 412 S CB -0.772 62.422 63.200 -0.009 0.000 0.784 412 S HN 0.682 nan 8.310 nan 0.000 0.499 413 M N 2.368 121.976 119.600 0.012 0.000 2.296 413 M HA 0.208 4.689 4.480 0.002 0.000 0.265 413 M C 1.708 178.043 176.300 0.058 0.000 1.064 413 M CA 1.764 57.082 55.300 0.030 0.000 1.109 413 M CB -0.755 31.864 32.600 0.032 0.000 1.396 413 M HN 0.176 nan 8.290 nan 0.000 0.430 414 K N 0.798 121.239 120.400 0.068 0.000 2.097 414 K HA -0.001 4.320 4.320 0.002 0.000 0.205 414 K C 1.533 178.193 176.600 0.100 0.000 1.050 414 K CA 1.464 57.802 56.287 0.085 0.000 0.938 414 K CB -0.652 31.896 32.500 0.080 0.000 0.718 414 K HN 0.389 nan 8.250 nan 0.000 0.442 415 L N 1.245 122.515 121.223 0.078 0.000 2.093 415 L HA 0.060 4.401 4.340 0.002 0.000 0.208 415 L C 2.580 179.519 176.870 0.116 0.000 1.085 415 L CA 1.647 56.539 54.840 0.088 0.000 0.755 415 L CB -0.964 41.131 42.059 0.061 0.000 0.904 415 L HN 0.288 nan 8.230 nan 0.000 0.435 416 R N -0.282 120.268 120.500 0.083 0.000 2.115 416 R HA -0.167 4.174 4.340 0.002 0.000 0.226 416 R C 2.144 178.487 176.300 0.072 0.000 1.100 416 R CA 1.067 57.209 56.100 0.070 0.000 0.980 416 R CB 0.181 30.506 30.300 0.041 0.000 0.875 416 R HN 0.328 nan 8.270 nan 0.000 0.445 417 E N -0.390 119.858 120.200 0.081 0.000 2.072 417 E HA -0.214 4.137 4.350 0.002 0.000 0.190 417 E C 1.592 178.235 176.600 0.071 0.000 0.982 417 E CA 1.095 57.534 56.400 0.066 0.000 0.803 417 E CB -0.392 29.350 29.700 0.070 0.000 0.755 417 E HN 0.391 nan 8.360 nan 0.000 0.453 418 Y N 0.302 120.611 120.300 0.016 0.000 2.403 418 Y HA -0.111 4.440 4.550 0.002 0.000 0.291 418 Y C 1.832 177.740 175.900 0.014 0.000 1.143 418 Y CA 1.150 59.258 58.100 0.014 0.000 1.257 418 Y CB -0.348 38.119 38.460 0.012 0.000 0.984 418 Y HN 0.149 nan 8.280 nan 0.000 0.550 419 A N -0.102 122.761 122.820 0.071 0.000 2.234 419 A HA -0.227 4.094 4.320 0.002 0.000 0.216 419 A C 1.961 179.496 177.584 -0.081 0.000 1.167 419 A CA 1.563 53.613 52.037 0.022 0.000 0.698 419 A CB -0.756 18.275 19.000 0.051 0.000 0.779 419 A HN 0.602 nan 8.150 nan 0.000 0.475 420 E N 0.353 120.472 120.200 -0.135 0.000 2.118 420 E HA -0.053 4.298 4.350 0.002 0.000 0.195 420 E C 1.297 177.779 176.600 -0.197 0.000 0.992 420 E CA 0.805 57.123 56.400 -0.138 0.000 0.804 420 E CB -0.456 29.164 29.700 -0.133 0.000 0.741 420 E HN 0.462 nan 8.360 nan 0.000 0.458 421 G N 1.204 109.779 108.800 -0.375 0.000 2.367 421 G HA2 -0.003 3.958 3.960 0.002 0.000 0.282 421 G HA3 -0.003 3.958 3.960 0.002 0.000 0.282 421 G C 0.817 175.617 174.900 -0.166 0.000 1.140 421 G CA -0.173 44.715 45.100 -0.355 0.000 1.088 421 G HN 0.395 nan 8.290 nan 0.000 0.431 422 I N 1.884 122.396 120.570 -0.096 0.000 2.315 422 I HA -0.125 4.046 4.170 0.002 0.000 0.251 422 I C 0.652 176.761 176.117 -0.013 0.000 1.125 422 I CA 1.022 62.296 61.300 -0.043 0.000 1.392 422 I CB 0.221 38.202 38.000 -0.030 0.000 1.065 422 I HN 0.278 nan 8.210 nan 0.000 0.424 423 S N 0.310 116.007 115.700 -0.005 0.000 2.596 423 S HA 0.664 5.135 4.470 0.002 0.000 0.318 423 S C -0.064 174.566 174.600 0.051 0.000 1.097 423 S CA -0.297 57.917 58.200 0.023 0.000 1.080 423 S CB 1.628 64.839 63.200 0.019 0.000 0.991 423 S HN 0.423 nan 8.310 nan 0.000 0.471 424 G N 2.178 111.013 108.800 0.058 0.000 4.101 424 G HA2 0.479 4.440 3.960 0.002 0.000 0.262 424 G HA3 0.479 4.440 3.960 0.002 0.000 0.262 424 G C -0.031 174.905 174.900 0.060 0.000 1.181 424 G CA -0.338 44.804 45.100 0.070 0.000 0.640 424 G HN 0.649 nan 8.290 nan 0.000 0.467 425 R N -0.021 120.509 120.500 0.049 0.000 2.376 425 R HA -0.248 4.093 4.340 0.002 0.000 0.082 425 R C 0.767 177.092 176.300 0.041 0.000 0.917 425 R CA 2.746 58.875 56.100 0.048 0.000 1.718 425 R CB -1.308 29.027 30.300 0.059 0.000 0.497 425 R HN 0.587 nan 8.270 nan 0.000 0.695 426 E N -1.735 118.491 120.200 0.044 0.000 2.384 426 E HA 0.025 4.376 4.350 0.002 0.000 0.274 426 E C 1.411 178.035 176.600 0.039 0.000 1.095 426 E CA 0.730 57.151 56.400 0.034 0.000 1.979 426 E CB -0.947 28.771 29.700 0.030 0.000 2.946 426 E HN 0.352 nan 8.360 nan 0.000 1.059 427 Q N 1.260 121.087 119.800 0.045 0.000 2.268 427 Q HA -0.005 4.336 4.340 0.002 0.000 0.210 427 Q C 0.529 176.564 176.000 0.059 0.000 0.988 427 Q CA 1.860 57.693 55.803 0.049 0.000 0.883 427 Q CB -0.392 28.380 28.738 0.057 0.000 0.911 427 Q HN 0.361 nan 8.270 nan 0.000 0.430 428 L N -1.562 119.702 121.223 0.067 0.000 3.632 428 L HA -0.313 4.028 4.340 0.002 0.000 0.510 428 L C 0.775 177.702 176.870 0.094 0.000 1.299 428 L CA 0.064 54.953 54.840 0.082 0.000 0.829 428 L CB -1.321 40.782 42.059 0.075 0.000 1.559 428 L HN 0.302 nan 8.230 nan 0.000 0.857 429 A N -0.556 122.329 122.820 0.109 0.000 2.186 429 A HA -0.044 4.277 4.320 0.002 0.000 0.219 429 A C 1.779 179.455 177.584 0.153 0.000 1.159 429 A CA 1.707 53.829 52.037 0.142 0.000 0.680 429 A CB -0.220 18.885 19.000 0.175 0.000 0.787 429 A HN 0.494 nan 8.150 nan 0.000 0.467 430 V N 0.145 120.125 119.914 0.110 0.000 2.358 430 V HA -0.213 3.908 4.120 0.002 0.000 0.246 430 V C 2.630 178.783 176.094 0.099 0.000 1.047 430 V CA 2.063 64.396 62.300 0.054 0.000 1.035 430 V CB -0.854 31.007 31.823 0.063 0.000 0.658 430 V HN 0.744 nan 8.190 nan 0.000 0.452 431 R N 1.080 121.645 120.500 0.107 0.000 2.062 431 R HA -0.031 4.310 4.340 0.002 0.000 0.226 431 R C 2.296 178.644 176.300 0.081 0.000 1.125 431 R CA 1.621 57.779 56.100 0.096 0.000 0.966 431 R CB -0.545 29.804 30.300 0.082 0.000 0.861 431 R HN 0.412 nan 8.270 nan 0.000 0.433 432 A N 0.657 123.526 122.820 0.082 0.000 1.978 432 A HA -0.196 4.125 4.320 0.002 0.000 0.220 432 A C 1.993 179.600 177.584 0.039 0.000 1.170 432 A CA 1.360 53.431 52.037 0.057 0.000 0.636 432 A CB -0.780 18.263 19.000 0.072 0.000 0.810 432 A HN 0.557 nan 8.150 nan 0.000 0.448 433 F N 0.611 120.519 119.950 -0.071 0.000 2.128 433 F HA 0.076 4.604 4.527 0.002 0.000 0.295 433 F C 2.513 178.235 175.800 -0.131 0.000 1.100 433 F CA 1.096 59.004 58.000 -0.153 0.000 1.260 433 F CB -0.350 38.422 39.000 -0.379 0.000 1.009 433 F HN 0.252 nan 8.300 nan 0.000 0.476 434 A N 0.194 123.102 122.820 0.148 0.000 1.927 434 A HA -0.341 3.980 4.320 0.002 0.000 0.220 434 A C 1.966 179.514 177.584 -0.060 0.000 1.185 434 A CA 2.276 54.358 52.037 0.076 0.000 0.639 434 A CB -1.404 17.646 19.000 0.083 0.000 0.820 434 A HN 0.548 nan 8.150 nan 0.000 0.451 435 D N -0.106 120.257 120.400 -0.063 0.000 2.149 435 D HA -0.135 4.506 4.640 0.002 0.000 0.194 435 D C 1.960 178.174 176.300 -0.144 0.000 1.001 435 D CA 2.009 55.962 54.000 -0.079 0.000 0.849 435 D CB -0.307 40.460 40.800 -0.055 0.000 0.939 435 D HN 0.383 nan 8.370 nan 0.000 0.449 436 A N 0.064 122.728 122.820 -0.262 0.000 1.897 436 A HA -0.012 4.309 4.320 0.002 0.000 0.215 436 A C 2.513 179.906 177.584 -0.318 0.000 1.181 436 A CA 0.803 52.641 52.037 -0.331 0.000 0.620 436 A CB -0.816 17.875 19.000 -0.515 0.000 0.821 436 A HN 0.377 nan 8.150 nan 0.000 0.443 437 L N -0.902 120.104 121.223 -0.361 0.000 2.353 437 L HA -0.180 4.161 4.340 0.002 0.000 0.220 437 L C 2.320 179.128 176.870 -0.104 0.000 1.133 437 L CA 1.266 55.997 54.840 -0.181 0.000 0.798 437 L CB -0.211 41.826 42.059 -0.036 0.000 0.922 437 L HN 0.487 nan 8.230 nan 0.000 0.445 438 E N -1.078 119.058 120.200 -0.107 0.000 2.216 438 E HA -0.123 4.228 4.350 0.002 0.000 0.192 438 E C 2.100 178.654 176.600 -0.076 0.000 0.973 438 E CA 0.815 57.170 56.400 -0.076 0.000 0.851 438 E CB 0.291 29.954 29.700 -0.061 0.000 0.804 438 E HN 0.381 nan 8.360 nan 0.000 0.477 439 V N -0.703 119.155 119.914 -0.094 0.000 2.719 439 V HA -0.112 4.009 4.120 0.002 0.000 0.252 439 V C 1.849 177.900 176.094 -0.072 0.000 1.065 439 V CA 0.827 63.080 62.300 -0.079 0.000 1.086 439 V CB -0.329 31.444 31.823 -0.085 0.000 0.700 439 V HN 0.125 nan 8.190 nan 0.000 0.467 440 I N 1.344 121.863 120.570 -0.086 0.000 2.202 440 I HA -0.019 4.152 4.170 0.002 0.000 0.242 440 I C 0.312 176.402 176.117 -0.044 0.000 1.091 440 I CA 1.307 62.568 61.300 -0.065 0.000 1.368 440 I CB -2.818 35.139 38.000 -0.072 0.000 1.058 440 I HN 0.342 nan 8.210 nan 0.000 0.410 441 P HA -0.181 nan 4.420 nan 0.000 0.223 441 P C 1.527 178.809 177.300 -0.030 0.000 1.144 441 P CA 1.410 64.490 63.100 -0.033 0.000 0.783 441 P CB -0.103 31.573 31.700 -0.039 0.000 0.771 442 R N 0.695 121.174 120.500 -0.035 0.000 2.127 442 R HA -0.034 4.307 4.340 0.002 0.000 0.217 442 R C 2.188 178.474 176.300 -0.025 0.000 1.074 442 R CA 1.954 58.036 56.100 -0.029 0.000 0.991 442 R CB -1.929 28.351 30.300 -0.033 0.000 0.895 442 R HN 0.198 nan 8.270 nan 0.000 0.450 443 T N -0.557 113.980 114.554 -0.028 0.000 2.881 443 T HA -0.099 4.252 4.350 0.002 0.000 0.270 443 T C 1.804 176.495 174.700 -0.015 0.000 1.068 443 T CA 1.078 63.164 62.100 -0.022 0.000 1.131 443 T CB -0.369 68.484 68.868 -0.025 0.000 0.871 443 T HN 0.171 nan 8.240 nan 0.000 0.479 444 L N 1.762 122.975 121.223 -0.015 0.000 1.994 444 L HA 0.007 4.348 4.340 0.002 0.000 0.208 444 L C 2.919 179.785 176.870 -0.007 0.000 1.071 444 L CA 2.331 57.165 54.840 -0.009 0.000 0.745 444 L CB -1.769 40.284 42.059 -0.010 0.000 0.892 444 L HN 0.426 nan 8.230 nan 0.000 0.431 445 A N -0.349 122.466 122.820 -0.009 0.000 2.030 445 A HA -0.423 3.898 4.320 0.002 0.000 0.226 445 A C 1.685 179.267 177.584 -0.003 0.000 1.282 445 A CA 3.189 55.222 52.037 -0.006 0.000 0.691 445 A CB -0.673 18.321 19.000 -0.010 0.000 0.829 445 A HN 0.812 nan 8.150 nan 0.000 0.497 446 E N -3.983 116.214 120.200 -0.004 0.000 4.277 446 E HA -0.426 3.925 4.350 0.002 0.000 0.189 446 E C 1.066 177.665 176.600 -0.002 0.000 1.264 446 E CA 1.985 58.383 56.400 -0.002 0.000 2.321 446 E CB -1.448 28.253 29.700 0.001 0.000 1.841 446 E HN 0.626 nan 8.360 nan 0.000 0.373 447 N N -0.862 117.837 118.700 -0.001 0.000 2.707 447 N HA 0.273 5.014 4.740 0.002 0.000 0.330 447 N C 0.420 175.929 175.510 -0.002 0.000 0.667 447 N CA 2.577 55.626 53.050 -0.002 0.000 1.417 447 N CB 0.228 38.715 38.487 -0.000 0.000 1.416 447 N HN 0.863 nan 8.380 nan 0.000 1.551 448 A N -0.147 122.673 122.820 0.001 0.000 5.277 448 A HA -0.207 4.114 4.320 0.002 0.000 0.304 448 A C 1.620 179.202 177.584 -0.004 0.000 1.976 448 A CA 2.419 54.456 52.037 0.001 0.000 0.715 448 A CB -2.324 16.675 19.000 -0.002 0.000 1.275 448 A HN 0.814 nan 8.150 nan 0.000 0.367 449 G N -0.915 107.880 108.800 -0.008 0.000 2.981 449 G HA2 0.321 4.282 3.960 0.002 0.000 0.199 449 G HA3 0.321 4.282 3.960 0.002 0.000 0.199 449 G C 0.509 175.404 174.900 -0.008 0.000 1.434 449 G CA 2.179 47.272 45.100 -0.010 0.000 0.800 449 G HN 1.963 nan 8.290 nan 0.000 0.702 450 L N -1.282 119.937 121.223 -0.008 0.000 2.505 450 L HA 0.466 4.807 4.340 0.002 0.000 0.259 450 L C -0.034 176.832 176.870 -0.008 0.000 0.952 450 L CA 0.281 55.117 54.840 -0.007 0.000 0.840 450 L CB 1.723 43.778 42.059 -0.007 0.000 1.358 450 L HN 0.661 nan 8.230 nan 0.000 0.409 451 D N 2.112 122.508 120.400 -0.007 0.000 3.845 451 D HA -0.145 4.496 4.640 0.002 0.000 0.144 451 D C -0.426 175.868 176.300 -0.010 0.000 0.889 451 D CA 2.409 56.404 54.000 -0.008 0.000 1.096 451 D CB -0.845 39.950 40.800 -0.009 0.000 0.515 451 D HN 1.405 nan 8.370 nan 0.000 0.525 452 A N -2.226 120.587 122.820 -0.011 0.000 3.269 452 A HA 0.555 4.876 4.320 0.002 0.000 0.296 452 A C 0.727 178.303 177.584 -0.014 0.000 1.061 452 A CA 0.531 52.560 52.037 -0.013 0.000 0.577 452 A CB -0.098 18.894 19.000 -0.014 0.000 1.557 452 A HN 1.346 nan 8.150 nan 0.000 0.712 453 I N -0.738 119.823 120.570 -0.016 0.000 4.063 453 I HA -0.235 3.936 4.170 0.002 0.000 0.156 453 I C 1.397 177.506 176.117 -0.014 0.000 1.137 453 I CA 2.189 63.480 61.300 -0.016 0.000 1.255 453 I CB -1.048 36.942 38.000 -0.016 0.000 1.568 453 I HN 1.015 nan 8.210 nan 0.000 0.223 454 E N 1.325 121.518 120.200 -0.013 0.000 2.072 454 E HA -0.162 4.189 4.350 0.002 0.000 0.191 454 E C 2.102 178.695 176.600 -0.011 0.000 0.985 454 E CA 1.927 58.320 56.400 -0.012 0.000 0.801 454 E CB -0.128 29.564 29.700 -0.012 0.000 0.750 454 E HN 0.793 nan 8.360 nan 0.000 0.452 455 I N -0.850 119.713 120.570 -0.012 0.000 3.419 455 I HA -0.022 4.149 4.170 0.002 0.000 0.286 455 I C 2.295 178.405 176.117 -0.012 0.000 1.268 455 I CA -0.013 61.280 61.300 -0.011 0.000 1.414 455 I CB -0.148 37.846 38.000 -0.009 0.000 1.074 455 I HN 0.045 nan 8.210 nan 0.000 0.457 456 L N 2.372 123.586 121.223 -0.015 0.000 2.056 456 L HA -0.105 4.236 4.340 0.002 0.000 0.207 456 L C 2.567 179.428 176.870 -0.014 0.000 1.078 456 L CA 2.097 56.926 54.840 -0.018 0.000 0.749 456 L CB -0.592 41.454 42.059 -0.021 0.000 0.901 456 L HN 0.331 nan 8.230 nan 0.000 0.433 457 V N -2.068 117.840 119.914 -0.010 0.000 2.594 457 V HA -0.237 3.884 4.120 0.002 0.000 0.253 457 V C 2.522 178.615 176.094 -0.001 0.000 1.069 457 V CA 1.969 64.266 62.300 -0.005 0.000 1.082 457 V CB -1.328 30.492 31.823 -0.005 0.000 0.680 457 V HN 0.611 nan 8.190 nan 0.000 0.469 458 K N 1.238 121.636 120.400 -0.003 0.000 2.097 458 K HA -0.111 4.210 4.320 0.002 0.000 0.205 458 K C 2.179 178.782 176.600 0.005 0.000 1.050 458 K CA 1.886 58.173 56.287 0.000 0.000 0.938 458 K CB -0.168 32.330 32.500 -0.003 0.000 0.718 458 K HN 0.585 nan 8.250 nan 0.000 0.442 459 V N -0.171 119.742 119.914 -0.003 0.000 2.548 459 V HA -0.079 4.042 4.120 0.002 0.000 0.249 459 V C 1.998 178.096 176.094 0.006 0.000 1.055 459 V CA 0.850 63.147 62.300 -0.006 0.000 1.065 459 V CB -0.465 31.339 31.823 -0.032 0.000 0.681 459 V HN 0.210 nan 8.190 nan 0.000 0.462 460 R N 2.043 122.546 120.500 0.006 0.000 2.127 460 R HA 0.171 4.512 4.340 0.002 0.000 0.238 460 R C 1.386 177.714 176.300 0.045 0.000 1.134 460 R CA 1.156 57.270 56.100 0.023 0.000 0.975 460 R CB -1.546 28.762 30.300 0.013 0.000 0.865 460 R HN 0.679 nan 8.270 nan 0.000 0.447 461 A N 0.823 123.664 122.820 0.034 0.000 2.396 461 A HA 0.498 4.819 4.320 0.002 0.000 0.279 461 A C 0.425 178.038 177.584 0.049 0.000 1.165 461 A CA 0.419 52.476 52.037 0.034 0.000 0.824 461 A CB 0.014 19.027 19.000 0.021 0.000 1.100 461 A HN 0.441 nan 8.150 nan 0.000 0.516 462 A N 2.023 124.876 122.820 0.053 0.000 3.201 462 A HA -0.123 4.198 4.320 0.002 0.000 0.268 462 A C 0.242 177.886 177.584 0.101 0.000 1.372 462 A CA 1.301 53.372 52.037 0.055 0.000 0.753 462 A CB -2.312 16.713 19.000 0.042 0.000 1.029 462 A HN 2.112 nan 8.150 nan 0.000 0.498 463 H N -2.001 117.072 119.070 0.005 0.000 3.876 463 H HA 0.519 5.076 4.556 0.002 0.000 0.262 463 H C 1.787 177.119 175.328 0.007 0.000 1.158 463 H CA 1.382 57.433 56.048 0.006 0.000 1.170 463 H CB -0.067 29.698 29.762 0.006 0.000 1.528 463 H HN 0.970 nan 8.280 nan 0.000 0.689 464 A N 0.031 122.803 122.820 -0.079 0.000 1.971 464 A HA -0.206 4.115 4.320 0.002 0.000 0.222 464 A C 2.076 179.550 177.584 -0.184 0.000 1.182 464 A CA 2.337 54.319 52.037 -0.092 0.000 0.649 464 A CB -0.615 18.367 19.000 -0.031 0.000 0.818 464 A HN 0.391 nan 8.150 nan 0.000 0.458 465 S N -3.736 111.845 115.700 -0.199 0.000 2.760 465 S HA 0.079 4.550 4.470 0.002 0.000 0.263 465 S C 1.067 175.573 174.600 -0.157 0.000 1.007 465 S CA 0.404 58.500 58.200 -0.174 0.000 1.358 465 S CB -0.440 62.706 63.200 -0.089 0.000 1.228 465 S HN 0.583 nan 8.310 nan 0.000 0.684 466 N N 1.800 120.407 118.700 -0.156 0.000 2.173 466 N HA 0.308 5.049 4.740 0.002 0.000 0.184 466 N C 0.660 176.141 175.510 -0.048 0.000 1.025 466 N CA 1.716 54.723 53.050 -0.072 0.000 0.852 466 N CB 0.159 38.634 38.487 -0.020 0.000 0.998 466 N HN 0.602 nan 8.380 nan 0.000 0.427 467 G N -0.625 108.138 108.800 -0.062 0.000 2.617 467 G HA2 -0.140 3.821 3.960 0.002 0.000 0.686 467 G HA3 -0.140 3.821 3.960 0.002 0.000 0.686 467 G C -1.534 173.548 174.900 0.303 0.000 1.214 467 G CA -0.733 44.453 45.100 0.143 0.000 0.796 467 G HN 0.299 nan 8.290 nan 0.000 0.654 468 N N 1.008 119.882 118.700 0.291 0.000 2.417 468 N HA 0.803 5.544 4.740 0.002 0.000 0.300 468 N C 0.244 175.789 175.510 0.059 0.000 1.102 468 N CA 0.134 53.250 53.050 0.111 0.000 0.886 468 N CB 2.035 40.501 38.487 -0.036 0.000 1.203 468 N HN 1.093 nan 8.380 nan 0.000 0.496 469 K N -1.778 118.643 120.400 0.036 0.000 3.138 469 K HA 0.192 4.513 4.320 0.002 0.000 0.309 469 K C -0.249 176.364 176.600 0.023 0.000 1.090 469 K CA -0.691 55.612 56.287 0.026 0.000 0.816 469 K CB 0.046 32.564 32.500 0.031 0.000 1.476 469 K HN 0.486 nan 8.250 nan 0.000 0.380 470 c N -0.568 118.044 118.600 0.020 0.000 5.082 470 c HA -0.207 4.364 4.570 0.002 0.000 0.267 470 c C 0.971 175.075 174.090 0.024 0.000 1.720 470 c CA 0.985 57.328 56.329 0.023 0.000 1.665 470 c CB -2.136 40.392 42.510 0.030 0.000 2.220 470 c HN 1.195 nan 8.230 nan 0.000 0.596 471 A N 1.100 123.930 122.820 0.017 0.000 2.537 471 A HA 0.520 4.841 4.320 0.002 0.000 0.260 471 A C 0.807 178.402 177.584 0.018 0.000 1.082 471 A CA 1.325 53.371 52.037 0.015 0.000 0.765 471 A CB -0.185 18.817 19.000 0.004 0.000 1.019 471 A HN 1.961 nan 8.150 nan 0.000 0.507 472 G N 0.545 109.362 108.800 0.027 0.000 2.714 472 G HA2 0.529 4.490 3.960 0.002 0.000 0.292 472 G HA3 0.529 4.490 3.960 0.002 0.000 0.292 472 G C 0.198 175.117 174.900 0.032 0.000 1.308 472 G CA -0.637 44.481 45.100 0.030 0.000 0.964 472 G HN 0.575 nan 8.290 nan 0.000 0.484 473 L N -0.410 120.831 121.223 0.030 0.000 2.609 473 L HA 0.214 4.555 4.340 0.002 0.000 0.230 473 L C 1.110 178.005 176.870 0.041 0.000 1.087 473 L CA -0.243 54.615 54.840 0.029 0.000 0.874 473 L CB 0.126 42.197 42.059 0.019 0.000 1.114 473 L HN 0.430 nan 8.230 nan 0.000 0.488 474 N N -0.113 118.616 118.700 0.049 0.000 2.374 474 N HA -0.074 4.667 4.740 0.002 0.000 0.241 474 N C 1.374 176.948 175.510 0.106 0.000 1.262 474 N CA 0.267 53.355 53.050 0.062 0.000 0.880 474 N CB 1.085 39.601 38.487 0.049 0.000 1.105 474 N HN -0.154 nan 8.380 nan 0.000 0.438 475 V N 1.982 121.970 119.914 0.123 0.000 2.285 475 V HA -0.306 3.815 4.120 0.002 0.000 0.260 475 V C 0.938 177.156 176.094 0.207 0.000 1.089 475 V CA 1.567 63.962 62.300 0.158 0.000 1.082 475 V CB -0.835 31.105 31.823 0.196 0.000 0.681 475 V HN 0.570 nan 8.190 nan 0.000 0.452 476 F N 0.523 120.472 119.950 -0.001 0.000 2.494 476 F HA 0.115 4.643 4.527 0.002 0.000 0.369 476 F C 0.999 176.798 175.800 -0.001 0.000 1.098 476 F CA -0.209 57.791 58.000 -0.000 0.000 1.154 476 F CB 0.324 39.324 39.000 0.000 0.000 1.103 476 F HN -0.064 nan 8.300 nan 0.000 0.549 477 T N 3.896 118.478 114.554 0.046 0.000 2.743 477 T HA 0.178 4.529 4.350 0.002 0.000 0.290 477 T C 0.593 175.320 174.700 0.045 0.000 0.908 477 T CA -0.404 61.715 62.100 0.032 0.000 1.092 477 T CB 0.286 69.146 68.868 -0.013 0.000 0.882 477 T HN 0.744 nan 8.240 nan 0.000 0.531 478 G N 1.771 110.613 108.800 0.070 0.000 2.327 478 G HA2 0.500 4.461 3.960 0.002 0.000 0.302 478 G HA3 0.500 4.461 3.960 0.002 0.000 0.302 478 G C 0.898 175.820 174.900 0.038 0.000 1.113 478 G CA -0.446 44.693 45.100 0.066 0.000 0.921 478 G HN 0.775 nan 8.290 nan 0.000 0.425 479 A N 2.730 125.567 122.820 0.029 0.000 1.832 479 A HA 0.368 4.689 4.320 0.002 0.000 0.214 479 A C 1.112 178.710 177.584 0.024 0.000 1.200 479 A CA 1.843 53.892 52.037 0.020 0.000 0.610 479 A CB -0.216 18.794 19.000 0.017 0.000 0.842 479 A HN 0.856 nan 8.150 nan 0.000 0.444 480 V N -3.119 116.814 119.914 0.030 0.000 3.076 480 V HA 0.525 4.646 4.120 0.002 0.000 0.311 480 V C -1.379 174.736 176.094 0.035 0.000 1.461 480 V CA -0.609 61.710 62.300 0.032 0.000 1.029 480 V CB 1.386 33.231 31.823 0.038 0.000 1.061 480 V HN 0.602 nan 8.190 nan 0.000 0.474 481 E N -0.134 120.086 120.200 0.033 0.000 7.861 481 E HA -0.095 4.256 4.350 0.002 0.000 0.549 481 E C -1.049 175.566 176.600 0.026 0.000 1.413 481 E CA 0.030 56.448 56.400 0.030 0.000 2.757 481 E CB -0.764 28.955 29.700 0.032 0.000 0.918 481 E HN 0.855 nan 8.360 nan 0.000 0.262 482 D N -0.296 120.117 120.400 0.022 0.000 2.273 482 D HA 0.075 4.716 4.640 0.002 0.000 0.247 482 D C 1.041 177.349 176.300 0.013 0.000 1.313 482 D CA 0.116 54.126 54.000 0.016 0.000 0.974 482 D CB 0.104 40.911 40.800 0.012 0.000 1.157 482 D HN 0.508 nan 8.370 nan 0.000 0.533 483 M N 0.414 120.018 119.600 0.006 0.000 2.066 483 M HA -0.233 4.248 4.480 0.002 0.000 0.175 483 M C 0.127 176.426 176.300 -0.002 0.000 0.709 483 M CA 0.404 55.703 55.300 -0.000 0.000 0.437 483 M CB -0.767 31.829 32.600 -0.007 0.000 1.021 483 M HN 0.318 nan 8.290 nan 0.000 0.906 484 c N -0.452 118.151 118.600 0.006 0.000 3.104 484 c HA 0.337 4.908 4.570 0.002 0.000 0.284 484 c C 1.214 175.307 174.090 0.005 0.000 1.326 484 c CA -0.208 56.126 56.329 0.008 0.000 1.725 484 c CB -0.738 41.785 42.510 0.022 0.000 2.156 484 c HN 0.862 nan 8.230 nan 0.000 0.638 485 E N 0.873 121.074 120.200 0.003 0.000 3.628 485 E HA -0.233 4.118 4.350 0.002 0.000 0.309 485 E C 0.596 177.200 176.600 0.006 0.000 0.839 485 E CA 0.951 57.352 56.400 0.002 0.000 1.123 485 E CB -1.866 27.833 29.700 -0.001 0.000 1.568 485 E HN 0.930 nan 8.360 nan 0.000 0.440 486 N N -1.838 116.868 118.700 0.009 0.000 1.089 486 N HA -0.309 4.432 4.740 0.002 0.000 0.121 486 N C 0.624 176.139 175.510 0.009 0.000 0.641 486 N CA 1.321 54.378 53.050 0.012 0.000 0.840 486 N CB -1.149 37.346 38.487 0.013 0.000 1.229 486 N HN 0.370 nan 8.380 nan 0.000 0.623 487 G N -1.740 107.066 108.800 0.009 0.000 2.504 487 G HA2 0.491 4.452 3.960 0.002 0.000 0.326 487 G HA3 0.491 4.452 3.960 0.002 0.000 0.326 487 G C 0.795 175.699 174.900 0.006 0.000 1.073 487 G CA -0.402 44.702 45.100 0.007 0.000 1.030 487 G HN 0.535 nan 8.290 nan 0.000 0.448 488 V N 2.925 122.842 119.914 0.005 0.000 2.428 488 V HA -0.175 3.946 4.120 0.002 0.000 0.255 488 V C 1.871 177.967 176.094 0.004 0.000 1.080 488 V CA 1.312 63.614 62.300 0.004 0.000 1.083 488 V CB -0.140 31.684 31.823 0.002 0.000 0.665 488 V HN 0.407 nan 8.190 nan 0.000 0.461 489 V N 1.518 121.435 119.914 0.005 0.000 2.381 489 V HA 0.279 4.400 4.120 0.002 0.000 0.257 489 V C 0.004 176.102 176.094 0.006 0.000 1.057 489 V CA 0.293 62.596 62.300 0.005 0.000 1.013 489 V CB 0.650 32.476 31.823 0.005 0.000 1.069 489 V HN 0.704 nan 8.190 nan 0.000 0.484 490 E N 8.677 128.880 120.200 0.005 0.000 2.647 490 E HA 0.249 4.600 4.350 0.002 0.000 0.387 490 E C -2.617 173.985 176.600 0.004 0.000 0.996 490 E CA -1.396 55.008 56.400 0.006 0.000 0.735 490 E CB 1.176 30.880 29.700 0.007 0.000 1.559 490 E HN 0.374 nan 8.360 nan 0.000 0.385 491 P HA -0.154 nan 4.420 nan 0.000 0.231 491 P C 0.473 177.776 177.300 0.005 0.000 1.048 491 P CA 0.123 63.226 63.100 0.004 0.000 0.925 491 P CB 0.324 32.026 31.700 0.003 0.000 0.852 492 L N 3.713 124.940 121.223 0.006 0.000 2.313 492 L HA 0.108 4.449 4.340 0.002 0.000 0.214 492 L C 1.364 178.238 176.870 0.007 0.000 1.119 492 L CA 0.776 55.620 54.840 0.007 0.000 0.809 492 L CB -0.751 41.313 42.059 0.009 0.000 0.933 492 L HN 0.150 nan 8.230 nan 0.000 0.449 493 R N -0.929 119.575 120.500 0.006 0.000 2.484 493 R HA 0.230 4.571 4.340 0.002 0.000 0.293 493 R C 0.488 176.792 176.300 0.006 0.000 1.023 493 R CA 0.958 57.062 56.100 0.005 0.000 1.037 493 R CB 0.455 30.757 30.300 0.004 0.000 0.951 493 R HN 0.204 nan 8.270 nan 0.000 0.418 494 V N 2.674 122.592 119.914 0.007 0.000 3.910 494 V HA -0.176 3.945 4.120 0.002 0.000 0.353 494 V C 0.784 176.884 176.094 0.011 0.000 1.930 494 V CA 0.190 62.495 62.300 0.008 0.000 1.509 494 V CB -0.675 31.153 31.823 0.008 0.000 0.949 494 V HN 0.717 nan 8.190 nan 0.000 0.345 495 K N 0.577 120.984 120.400 0.011 0.000 2.148 495 K HA -0.004 4.317 4.320 0.002 0.000 0.204 495 K C 1.753 178.360 176.600 0.013 0.000 1.050 495 K CA 1.944 58.240 56.287 0.014 0.000 0.942 495 K CB -0.718 31.790 32.500 0.013 0.000 0.724 495 K HN 0.697 nan 8.250 nan 0.000 0.446 496 T N 1.901 116.460 114.554 0.008 0.000 2.699 496 T HA -0.160 4.191 4.350 0.002 0.000 0.268 496 T C 1.835 176.539 174.700 0.006 0.000 1.036 496 T CA 1.351 63.454 62.100 0.004 0.000 1.147 496 T CB 0.027 68.897 68.868 0.002 0.000 0.862 496 T HN 0.213 nan 8.240 nan 0.000 0.446 497 Q N -0.112 119.693 119.800 0.009 0.000 2.250 497 Q HA 0.274 4.615 4.340 0.002 0.000 0.200 497 Q C 2.704 178.714 176.000 0.018 0.000 0.941 497 Q CA 0.870 56.679 55.803 0.010 0.000 0.872 497 Q CB -0.353 28.390 28.738 0.009 0.000 0.965 497 Q HN 0.543 nan 8.270 nan 0.000 0.480 498 A N 0.661 123.494 122.820 0.021 0.000 2.019 498 A HA -0.153 4.168 4.320 0.002 0.000 0.219 498 A C 1.920 179.530 177.584 0.043 0.000 1.164 498 A CA 1.103 53.159 52.037 0.031 0.000 0.644 498 A CB -0.293 18.724 19.000 0.028 0.000 0.805 498 A HN 0.211 nan 8.150 nan 0.000 0.449 499 I N -0.881 119.710 120.570 0.034 0.000 2.480 499 I HA -0.103 4.068 4.170 0.002 0.000 0.251 499 I C 2.510 178.644 176.117 0.028 0.000 1.124 499 I CA 1.017 62.339 61.300 0.037 0.000 1.444 499 I CB -0.411 37.600 38.000 0.018 0.000 1.098 499 I HN 0.220 nan 8.210 nan 0.000 0.428 500 Q N 0.237 120.047 119.800 0.018 0.000 2.049 500 Q HA -0.118 4.223 4.340 0.002 0.000 0.198 500 Q C 2.550 178.562 176.000 0.020 0.000 0.971 500 Q CA 1.872 57.682 55.803 0.012 0.000 0.833 500 Q CB -0.638 28.102 28.738 0.003 0.000 0.896 500 Q HN 0.607 nan 8.270 nan 0.000 0.434 501 S N 0.472 116.187 115.700 0.025 0.000 2.407 501 S HA -0.196 4.275 4.470 0.002 0.000 0.235 501 S C 1.984 176.609 174.600 0.041 0.000 1.036 501 S CA 1.346 59.562 58.200 0.027 0.000 1.013 501 S CB -0.296 62.921 63.200 0.029 0.000 0.820 501 S HN 0.356 nan 8.310 nan 0.000 0.476 502 A N 2.629 125.490 122.820 0.068 0.000 1.825 502 A HA 0.349 4.670 4.320 0.002 0.000 0.214 502 A C 2.687 180.330 177.584 0.097 0.000 1.206 502 A CA 1.891 53.998 52.037 0.117 0.000 0.609 502 A CB -1.748 17.361 19.000 0.181 0.000 0.851 502 A HN 1.055 nan 8.150 nan 0.000 0.445 503 A N -0.047 122.827 122.820 0.091 0.000 1.958 503 A HA -0.258 4.063 4.320 0.002 0.000 0.221 503 A C 1.871 179.420 177.584 -0.057 0.000 1.178 503 A CA 2.142 54.201 52.037 0.038 0.000 0.642 503 A CB -0.667 18.355 19.000 0.037 0.000 0.816 503 A HN 0.717 nan 8.150 nan 0.000 0.453 504 E N -1.152 119.031 120.200 -0.029 0.000 2.033 504 E HA -0.077 4.274 4.350 0.002 0.000 0.189 504 E C 2.324 178.896 176.600 -0.047 0.000 0.979 504 E CA 1.076 57.452 56.400 -0.040 0.000 0.802 504 E CB -0.322 29.365 29.700 -0.021 0.000 0.763 504 E HN 0.507 nan 8.360 nan 0.000 0.449 505 S N 0.427 116.111 115.700 -0.025 0.000 2.355 505 S HA -0.153 4.318 4.470 0.002 0.000 0.222 505 S C 2.278 176.856 174.600 -0.037 0.000 1.031 505 S CA 1.888 60.076 58.200 -0.020 0.000 0.993 505 S CB -0.599 62.603 63.200 0.004 0.000 0.859 505 S HN 0.492 nan 8.310 nan 0.000 0.453 506 T N -1.005 113.522 114.554 -0.046 0.000 2.897 506 T HA -0.064 4.287 4.350 0.002 0.000 0.271 506 T C 1.613 176.210 174.700 -0.171 0.000 1.084 506 T CA 1.615 63.668 62.100 -0.079 0.000 1.123 506 T CB -0.407 68.426 68.868 -0.058 0.000 0.865 506 T HN 0.348 nan 8.240 nan 0.000 0.496 507 E N 0.931 121.011 120.200 -0.200 0.000 2.051 507 E HA 0.188 4.539 4.350 0.002 0.000 0.189 507 E C 1.984 178.520 176.600 -0.106 0.000 0.979 507 E CA 0.765 57.048 56.400 -0.196 0.000 0.803 507 E CB -0.400 29.183 29.700 -0.194 0.000 0.761 507 E HN 0.556 nan 8.360 nan 0.000 0.451 508 M N 0.224 119.778 119.600 -0.075 0.000 2.619 508 M HA 0.095 4.576 4.480 0.002 0.000 0.251 508 M C 1.657 177.937 176.300 -0.033 0.000 1.106 508 M CA 0.343 55.615 55.300 -0.047 0.000 1.086 508 M CB 0.175 32.753 32.600 -0.037 0.000 1.465 508 M HN 0.274 nan 8.290 nan 0.000 0.506 509 L N -0.767 120.434 121.223 -0.036 0.000 2.240 509 L HA 0.106 4.447 4.340 0.002 0.000 0.211 509 L C 0.673 177.536 176.870 -0.012 0.000 1.106 509 L CA 0.651 55.481 54.840 -0.016 0.000 0.793 509 L CB 0.135 42.190 42.059 -0.007 0.000 0.927 509 L HN 0.238 nan 8.230 nan 0.000 0.446 510 L N 0.123 121.329 121.223 -0.028 0.000 2.421 510 L HA 0.272 4.613 4.340 0.002 0.000 0.267 510 L C 1.194 178.053 176.870 -0.018 0.000 1.036 510 L CA -0.293 54.536 54.840 -0.018 0.000 0.829 510 L CB 1.482 43.523 42.059 -0.030 0.000 1.437 510 L HN 0.430 nan 8.230 nan 0.000 0.488 511 R N 0.043 120.540 120.500 -0.005 0.000 3.977 511 R HA -0.232 4.109 4.340 0.002 0.000 0.428 511 R C -0.218 176.086 176.300 0.006 0.000 1.079 511 R CA 1.452 57.555 56.100 0.004 0.000 1.269 511 R CB -1.972 28.322 30.300 -0.010 0.000 1.856 511 R HN 0.421 nan 8.270 nan 0.000 0.551 512 I N 1.501 122.073 120.570 0.003 0.000 2.966 512 I HA 0.310 4.481 4.170 0.002 0.000 0.323 512 I C -0.997 175.128 176.117 0.013 0.000 1.253 512 I CA -0.556 60.747 61.300 0.005 0.000 1.089 512 I CB 0.499 38.498 38.000 -0.002 0.000 1.812 512 I HN 0.117 nan 8.210 nan 0.000 0.534 513 D N 2.996 123.406 120.400 0.017 0.000 3.035 513 D HA 0.220 4.861 4.640 0.002 0.000 0.290 513 D C -0.509 175.804 176.300 0.022 0.000 1.360 513 D CA 0.045 54.059 54.000 0.022 0.000 0.862 513 D CB 0.116 40.929 40.800 0.023 0.000 1.078 513 D HN 0.541 nan 8.370 nan 0.000 0.487 514 D N -1.631 118.781 120.400 0.020 0.000 2.552 514 D HA 0.183 4.824 4.640 0.002 0.000 0.239 514 D C 1.155 177.468 176.300 0.020 0.000 1.139 514 D CA -1.012 53.000 54.000 0.019 0.000 0.914 514 D CB 2.382 43.191 40.800 0.014 0.000 1.461 514 D HN -0.133 nan 8.370 nan 0.000 0.462 515 V N 1.652 121.580 119.914 0.023 0.000 0.625 515 V HA -0.427 3.694 4.120 0.002 0.000 0.092 515 V C 1.687 177.797 176.094 0.027 0.000 1.571 515 V CA 3.572 65.887 62.300 0.024 0.000 3.305 515 V CB -1.092 30.737 31.823 0.010 0.000 0.579 515 V HN 1.012 nan 8.190 nan 0.000 0.588 516 I N -1.272 119.304 120.570 0.010 0.000 5.548 516 I HA -0.234 3.937 4.170 0.002 0.000 0.177 516 I C 0.436 176.533 176.117 -0.034 0.000 1.814 516 I CA 1.608 62.904 61.300 -0.006 0.000 2.031 516 I CB -1.756 36.261 38.000 0.029 0.000 3.357 516 I HN 2.778 nan 8.210 nan 0.000 0.170 517 A N -0.397 122.408 122.820 -0.025 0.000 2.441 517 A HA 0.316 4.636 4.320 0.002 0.000 0.686 517 A C 0.228 177.777 177.584 -0.058 0.000 0.143 517 A CA 0.710 52.723 52.037 -0.040 0.000 0.029 517 A CB -1.436 17.532 19.000 -0.054 0.000 3.973 517 A HN 2.189 nan 8.150 nan 0.000 0.548 518 A N 1.113 123.899 122.820 -0.057 0.000 3.307 518 A HA 0.620 4.941 4.320 0.002 0.000 0.289 518 A C -0.499 177.051 177.584 -0.057 0.000 1.138 518 A CA 0.639 52.631 52.037 -0.075 0.000 0.860 518 A CB 0.279 19.245 19.000 -0.056 0.000 1.318 518 A HN 1.172 nan 8.150 nan 0.000 0.551 519 E N 2.136 122.300 120.200 -0.060 0.000 2.283 519 E HA 0.411 4.762 4.350 0.002 0.000 0.278 519 E C 0.143 176.718 176.600 -0.041 0.000 1.027 519 E CA -0.422 55.950 56.400 -0.047 0.000 0.843 519 E CB 0.961 30.632 29.700 -0.047 0.000 1.062 519 E HN 0.503 nan 8.360 nan 0.000 0.401 520 K N 3.500 123.881 120.400 -0.032 0.000 2.098 520 K HA 0.252 4.573 4.320 0.002 0.000 0.261 520 K C -0.389 176.196 176.600 -0.024 0.000 0.987 520 K CA -1.021 55.250 56.287 -0.026 0.000 0.916 520 K CB 0.297 32.785 32.500 -0.020 0.000 1.039 520 K HN 0.367 nan 8.250 nan 0.000 0.455 521 L N -0.363 120.848 121.223 -0.021 0.000 2.525 521 L HA 0.179 4.520 4.340 0.002 0.000 0.278 521 L C 0.686 177.546 176.870 -0.016 0.000 1.218 521 L CA 0.541 55.370 54.840 -0.019 0.000 0.878 521 L CB -0.557 41.492 42.059 -0.016 0.000 1.127 521 L HN 0.790 nan 8.230 nan 0.000 0.492 522 R N 1.639 122.129 120.500 -0.016 0.000 2.492 522 R HA 0.347 4.688 4.340 0.002 0.000 0.219 522 R C 0.985 177.278 176.300 -0.012 0.000 0.886 522 R CA 0.369 56.461 56.100 -0.014 0.000 1.003 522 R CB 0.859 31.149 30.300 -0.016 0.000 1.345 522 R HN 0.941 nan 8.270 nan 0.000 0.631 523 G N 0.223 109.015 108.800 -0.013 0.000 2.782 523 G HA2 0.734 4.695 3.960 0.002 0.000 0.201 523 G HA3 0.734 4.695 3.960 0.002 0.000 0.201 523 G C -1.137 173.757 174.900 -0.010 0.000 1.374 523 G CA 0.101 45.194 45.100 -0.011 0.000 1.039 523 G HN 0.243 nan 8.290 nan 0.000 0.576 524 A N -0.502 122.313 122.820 -0.009 0.000 2.599 524 A HA 0.698 5.019 4.320 0.002 0.000 0.294 524 A C -2.899 174.681 177.584 -0.006 0.000 1.055 524 A CA -0.754 51.279 52.037 -0.008 0.000 0.683 524 A CB 0.969 19.965 19.000 -0.006 0.000 1.278 524 A HN 0.771 nan 8.150 nan 0.000 0.412 525 P HA 0.746 nan 4.420 nan 0.000 0.301 525 P C -1.920 175.374 177.300 -0.009 0.000 1.348 525 P CA 0.130 63.226 63.100 -0.007 0.000 0.826 525 P CB 1.596 33.293 31.700 -0.005 0.000 0.945 526 D N 2.223 122.616 120.400 -0.011 0.000 2.645 526 D HA 0.719 5.360 4.640 0.002 0.000 0.228 526 D C -1.379 174.912 176.300 -0.015 0.000 1.148 526 D CA -0.560 53.431 54.000 -0.015 0.000 0.860 526 D CB 1.922 42.710 40.800 -0.019 0.000 1.548 526 D HN 0.435 nan 8.370 nan 0.000 0.460 527 M N 2.533 122.123 119.600 -0.017 0.000 2.389 527 M HA 0.496 4.977 4.480 0.002 0.000 0.287 527 M C -0.781 175.508 176.300 -0.018 0.000 1.063 527 M CA 0.579 55.870 55.300 -0.016 0.000 0.913 527 M CB 0.951 33.545 32.600 -0.011 0.000 1.883 527 M HN 0.777 nan 8.290 nan 0.000 0.508 528 G N 3.079 111.867 108.800 -0.020 0.000 2.856 528 G HA2 -0.088 3.873 3.960 0.002 0.000 0.674 528 G HA3 -0.088 3.873 3.960 0.002 0.000 0.674 528 G C -1.582 173.299 174.900 -0.032 0.000 1.519 528 G CA -0.034 45.053 45.100 -0.021 0.000 0.940 528 G HN 0.945 nan 8.290 nan 0.000 0.564 529 D N 0.380 120.757 120.400 -0.039 0.000 2.601 529 D HA 0.691 5.332 4.640 0.002 0.000 0.230 529 D C 0.213 176.484 176.300 -0.049 0.000 1.106 529 D CA -0.801 53.161 54.000 -0.063 0.000 0.873 529 D CB 1.240 41.982 40.800 -0.097 0.000 1.515 529 D HN 0.420 nan 8.370 nan 0.000 0.468 530 M N 1.565 121.131 119.600 -0.057 0.000 2.018 530 M HA 0.629 5.110 4.480 0.002 0.000 0.311 530 M C -0.192 176.127 176.300 0.030 0.000 0.928 530 M CA -0.741 54.553 55.300 -0.009 0.000 0.911 530 M CB 0.501 33.105 32.600 0.006 0.000 1.447 530 M HN 0.678 nan 8.290 nan 0.000 0.407 531 G N 1.317 110.172 108.800 0.092 0.000 3.705 531 G HA2 0.493 4.454 3.960 0.002 0.000 0.237 531 G HA3 0.493 4.454 3.960 0.002 0.000 0.237 531 G C -0.208 174.853 174.900 0.268 0.000 3.926 531 G CA 0.113 45.379 45.100 0.277 0.000 0.492 531 G HN 1.194 nan 8.290 nan 0.000 0.257 532 G N 0.000 108.882 108.800 0.136 0.000 5.446 532 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 532 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 532 G CA 0.000 45.158 45.100 0.097 0.000 0.502 532 G HN 0.000 nan 8.290 nan 0.000 0.925