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 2w7p_1_A DATA FIRST_RESID 33 DATA SEQUENCE KEKINKIIME ATKGSRFYGN ELKKEKQVNQ RIENMMQQKA QITSQQLRKA DATA SEQUENCE QLQVDRFAME LEQSRNLSNT IVHIDMDAFY AAVEMRDNPE LKDKPIAVGS DATA SEQUENCE MSMLSTSNYH ARRFGVRAAM PGFIAKRLCP QLIIVPPNFD KYRAVSKEVK DATA SEQUENCE EILADYDPNF MAMSLDEAYL NITKHLEERQ NWPEDKRRYF IKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN DATA SEQUENCE SVVFGTSAQE VVKEIRFRIE QKTTLTASAG IAPNTMLAKV CSDKNKPNGQ DATA SEQUENCE YQILPNRQAV MDFIKDLPIR KVSGIGKVTE KMLKALGIIT CTELYQQRAL DATA SEQUENCE LSLLFSETSW HYFLHISLGL GSTHLTRDGE RKSMSVERTF SEINKAEEQY DATA SEQUENCE SLCQELCSEL AQDLQKERLK GRTVTIKLKN VNFEVKTRAS TVSSVVSTAE DATA SEQUENCE EIFAIAKELL KTEIDADFPH PLRLRLMGVR ISSFPNEED 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 33 K HA 0.000 nan 4.320 nan 0.000 0.191 33 K C 0.000 176.618 176.600 0.031 0.000 0.988 33 K CA 0.000 56.308 56.287 0.035 0.000 0.838 33 K CB 0.000 32.533 32.500 0.056 0.000 1.064 34 E N 2.501 122.714 120.200 0.022 0.000 2.463 34 E HA -0.138 4.201 4.350 -0.018 0.000 0.201 34 E C 0.582 177.193 176.600 0.018 0.000 1.045 34 E CA 0.902 57.313 56.400 0.019 0.000 0.872 34 E CB 0.181 29.890 29.700 0.015 0.000 0.797 34 E HN 0.298 nan 8.360 nan 0.000 0.538 35 K N 0.521 120.931 120.400 0.017 0.000 2.968 35 K HA 0.076 4.386 4.320 -0.018 0.000 0.249 35 K C 1.256 177.864 176.600 0.013 0.000 1.062 35 K CA -0.076 56.219 56.287 0.013 0.000 1.215 35 K CB -0.146 32.360 32.500 0.011 0.000 1.097 35 K HN 0.125 nan 8.250 nan 0.000 0.462 36 I N 0.979 121.559 120.570 0.017 0.000 2.333 36 I HA -0.227 3.932 4.170 -0.018 0.000 0.246 36 I C 1.546 177.668 176.117 0.009 0.000 1.106 36 I CA 0.519 61.828 61.300 0.016 0.000 1.411 36 I CB -0.339 37.675 38.000 0.023 0.000 1.082 36 I HN 0.373 nan 8.210 nan 0.000 0.420 37 N N 1.537 120.243 118.700 0.010 0.000 2.334 37 N HA -0.253 4.476 4.740 -0.018 0.000 0.187 37 N C 1.676 177.187 175.510 0.001 0.000 1.016 37 N CA 1.131 54.186 53.050 0.008 0.000 0.879 37 N CB -0.319 38.175 38.487 0.012 0.000 0.965 37 N HN 0.434 nan 8.380 nan 0.000 0.438 38 K N 0.889 121.290 120.400 0.001 0.000 2.555 38 K HA 0.073 4.382 4.320 -0.018 0.000 0.193 38 K C 1.411 178.008 176.600 -0.004 0.000 1.032 38 K CA 0.328 56.613 56.287 -0.003 0.000 1.004 38 K CB 0.221 32.720 32.500 -0.001 0.000 0.804 38 K HN 0.183 nan 8.250 nan 0.000 0.496 39 I N -0.843 119.726 120.570 -0.002 0.000 3.971 39 I HA -0.036 4.123 4.170 -0.018 0.000 0.303 39 I C 1.752 177.871 176.117 0.004 0.000 1.233 39 I CA -0.007 61.293 61.300 0.001 0.000 1.346 39 I CB 0.091 38.090 38.000 -0.001 0.000 1.273 39 I HN 0.008 nan 8.210 nan 0.000 0.448 40 I N 0.834 121.404 120.570 -0.000 0.000 2.163 40 I HA -0.295 3.865 4.170 -0.018 0.000 0.240 40 I C 2.618 178.735 176.117 0.001 0.000 1.081 40 I CA 1.748 63.049 61.300 0.001 0.000 1.353 40 I CB -0.054 37.948 38.000 0.003 0.000 1.054 40 I HN 0.246 nan 8.210 nan 0.000 0.407 41 M N 0.596 120.186 119.600 -0.018 0.000 2.156 41 M HA -0.196 4.274 4.480 -0.018 0.000 0.264 41 M C 2.126 178.373 176.300 -0.088 0.000 1.067 41 M CA 1.730 56.990 55.300 -0.067 0.000 1.131 41 M CB -0.415 32.151 32.600 -0.057 0.000 1.368 41 M HN 0.087 nan 8.290 nan 0.000 0.416 42 E N -0.581 119.593 120.200 -0.045 0.000 2.331 42 E HA -0.115 4.224 4.350 -0.018 0.000 0.199 42 E C 0.312 176.903 176.600 -0.015 0.000 1.008 42 E CA 1.019 57.399 56.400 -0.034 0.000 0.843 42 E CB 0.009 29.700 29.700 -0.014 0.000 0.761 42 E HN 0.554 nan 8.360 nan 0.000 0.507 43 A N -0.256 122.571 122.820 0.011 0.000 2.749 43 A HA 0.262 4.571 4.320 -0.018 0.000 0.299 43 A C 0.548 178.194 177.584 0.104 0.000 1.105 43 A CA -0.377 51.701 52.037 0.069 0.000 0.987 43 A CB 0.613 19.689 19.000 0.128 0.000 1.180 43 A HN 0.142 nan 8.150 nan 0.000 0.528 44 T N -1.603 112.958 114.554 0.012 0.000 3.236 44 T HA 0.065 4.404 4.350 -0.018 0.000 0.265 44 T C 1.698 176.313 174.700 -0.141 0.000 0.912 44 T CA 0.042 62.159 62.100 0.029 0.000 0.946 44 T CB 0.059 68.952 68.868 0.042 0.000 1.241 44 T HN 0.215 nan 8.240 nan 0.000 0.513 45 K N 1.644 121.836 120.400 -0.346 0.000 2.008 45 K HA -0.236 4.073 4.320 -0.018 0.000 0.231 45 K C 2.261 178.769 176.600 -0.154 0.000 1.031 45 K CA 2.450 58.474 56.287 -0.439 0.000 0.995 45 K CB -1.280 31.079 32.500 -0.234 0.000 0.747 45 K HN 0.451 nan 8.250 nan 0.000 0.447 46 G N 0.931 109.716 108.800 -0.025 0.000 2.404 46 G HA2 -0.196 3.753 3.960 -0.018 0.000 0.215 46 G HA3 -0.196 3.753 3.960 -0.018 0.000 0.215 46 G C 0.440 175.417 174.900 0.128 0.000 1.174 46 G CA 0.879 46.014 45.100 0.058 0.000 0.780 46 G HN 0.502 nan 8.290 nan 0.000 0.537 47 S N -0.134 115.651 115.700 0.142 0.000 3.722 47 S HA -0.220 4.239 4.470 -0.018 0.000 0.446 47 S C 1.691 176.456 174.600 0.276 0.000 1.120 47 S CA 0.762 59.096 58.200 0.224 0.000 0.854 47 S CB 0.055 63.433 63.200 0.297 0.000 0.669 47 S HN 0.520 nan 8.310 nan 0.000 0.454 48 R N 2.851 123.539 120.500 0.314 0.000 2.117 48 R HA -0.119 4.210 4.340 -0.018 0.000 0.243 48 R C 2.002 178.629 176.300 0.546 0.000 1.143 48 R CA 2.298 58.624 56.100 0.376 0.000 0.968 48 R CB -0.421 30.099 30.300 0.367 0.000 0.863 48 R HN 0.832 nan 8.270 nan 0.000 0.444 49 F N -0.018 120.171 119.950 0.400 0.000 2.051 49 F HA -0.266 4.250 4.527 -0.017 0.000 0.296 49 F C 1.990 177.747 175.800 -0.071 0.000 1.122 49 F CA 1.552 59.437 58.000 -0.192 0.000 1.201 49 F CB -0.990 37.729 39.000 -0.469 0.000 0.978 49 F HN 0.020 nan 8.300 nan 0.000 0.472 50 Y N 0.941 121.031 120.300 -0.350 0.000 2.114 50 Y HA -0.175 4.365 4.550 -0.018 0.000 0.282 50 Y C 2.613 178.345 175.900 -0.280 0.000 1.165 50 Y CA 2.041 59.893 58.100 -0.414 0.000 1.148 50 Y CB -1.048 37.340 38.460 -0.120 0.000 0.972 50 Y HN 0.164 nan 8.280 nan 0.000 0.504 51 G N 0.390 109.182 108.800 -0.012 0.000 2.513 51 G HA2 -0.444 3.505 3.960 -0.018 0.000 0.219 51 G HA3 -0.444 3.505 3.960 -0.018 0.000 0.219 51 G C 1.672 176.490 174.900 -0.137 0.000 1.160 51 G CA 1.224 46.307 45.100 -0.028 0.000 0.767 51 G HN 0.514 nan 8.290 nan 0.000 0.571 52 N N 0.805 119.434 118.700 -0.118 0.000 2.120 52 N HA -0.126 4.604 4.740 -0.018 0.000 0.188 52 N C 2.038 177.402 175.510 -0.244 0.000 1.024 52 N CA 1.480 54.472 53.050 -0.097 0.000 0.852 52 N CB -0.242 38.280 38.487 0.058 0.000 1.003 52 N HN 0.290 nan 8.380 nan 0.000 0.424 53 E N 1.257 121.166 120.200 -0.485 0.000 2.086 53 E HA -0.194 4.146 4.350 -0.018 0.000 0.200 53 E C 2.141 178.517 176.600 -0.373 0.000 1.012 53 E CA 0.512 56.608 56.400 -0.506 0.000 0.812 53 E CB -0.566 28.663 29.700 -0.785 0.000 0.743 53 E HN 0.365 nan 8.360 nan 0.000 0.453 54 L N 1.117 122.095 121.223 -0.409 0.000 2.021 54 L HA -0.234 4.095 4.340 -0.018 0.000 0.215 54 L C 2.434 179.212 176.870 -0.153 0.000 1.074 54 L CA 1.803 56.486 54.840 -0.261 0.000 0.760 54 L CB -1.314 40.626 42.059 -0.198 0.000 0.889 54 L HN 0.168 nan 8.230 nan 0.000 0.433 55 K N 0.605 120.931 120.400 -0.124 0.000 2.002 55 K HA -0.171 4.139 4.320 -0.018 0.000 0.209 55 K C 2.019 178.577 176.600 -0.069 0.000 1.048 55 K CA 1.507 57.750 56.287 -0.073 0.000 0.930 55 K CB -0.244 32.228 32.500 -0.047 0.000 0.714 55 K HN 0.093 nan 8.250 nan 0.000 0.438 56 K N 0.539 120.887 120.400 -0.087 0.000 2.044 56 K HA -0.221 4.089 4.320 -0.018 0.000 0.210 56 K C 2.234 178.794 176.600 -0.065 0.000 1.049 56 K CA 1.996 58.243 56.287 -0.068 0.000 0.927 56 K CB -0.190 32.260 32.500 -0.084 0.000 0.713 56 K HN 0.456 nan 8.250 nan 0.000 0.443 57 E N 0.860 121.002 120.200 -0.096 0.000 2.150 57 E HA -0.167 4.173 4.350 -0.018 0.000 0.193 57 E C 2.047 178.617 176.600 -0.049 0.000 0.985 57 E CA 1.046 57.400 56.400 -0.077 0.000 0.814 57 E CB 0.199 29.833 29.700 -0.110 0.000 0.752 57 E HN 0.158 nan 8.360 nan 0.000 0.466 58 K N 0.501 120.870 120.400 -0.051 0.000 1.980 58 K HA -0.210 4.099 4.320 -0.018 0.000 0.208 58 K C 2.320 178.909 176.600 -0.018 0.000 1.043 58 K CA 1.469 57.737 56.287 -0.031 0.000 0.938 58 K CB -0.161 32.320 32.500 -0.031 0.000 0.724 58 K HN 0.038 nan 8.250 nan 0.000 0.438 59 Q N 0.411 120.200 119.800 -0.019 0.000 2.103 59 Q HA -0.251 4.078 4.340 -0.018 0.000 0.213 59 Q C 1.902 177.902 176.000 0.001 0.000 1.008 59 Q CA 2.552 58.350 55.803 -0.008 0.000 0.879 59 Q CB -0.192 28.541 28.738 -0.009 0.000 0.946 59 Q HN 0.242 nan 8.270 nan 0.000 0.413 60 V N 1.110 121.023 119.914 -0.001 0.000 2.358 60 V HA -0.266 3.843 4.120 -0.018 0.000 0.246 60 V C 1.864 177.969 176.094 0.018 0.000 1.047 60 V CA 2.147 64.454 62.300 0.012 0.000 1.035 60 V CB -0.733 31.095 31.823 0.009 0.000 0.658 60 V HN 0.480 nan 8.190 nan 0.000 0.452 61 N N -0.578 118.126 118.700 0.008 0.000 2.348 61 N HA -0.260 4.469 4.740 -0.018 0.000 0.185 61 N C 1.879 177.397 175.510 0.014 0.000 1.019 61 N CA 1.180 54.237 53.050 0.012 0.000 0.880 61 N CB 0.007 38.496 38.487 0.003 0.000 0.965 61 N HN 0.600 nan 8.380 nan 0.000 0.437 62 Q N 1.089 120.896 119.800 0.010 0.000 2.204 62 Q HA 0.004 4.334 4.340 -0.018 0.000 0.198 62 Q C 2.059 178.068 176.000 0.015 0.000 0.946 62 Q CA 0.240 56.048 55.803 0.009 0.000 0.859 62 Q CB 0.164 28.905 28.738 0.004 0.000 0.946 62 Q HN 0.149 nan 8.270 nan 0.000 0.474 63 R N 0.354 120.867 120.500 0.022 0.000 2.211 63 R HA -0.144 4.185 4.340 -0.018 0.000 0.240 63 R C 1.778 178.100 176.300 0.036 0.000 1.144 63 R CA 1.208 57.327 56.100 0.031 0.000 0.992 63 R CB -0.127 30.201 30.300 0.045 0.000 0.869 63 R HN 0.381 nan 8.270 nan 0.000 0.462 64 I N 0.127 120.720 120.570 0.037 0.000 2.235 64 I HA -0.178 3.982 4.170 -0.018 0.000 0.241 64 I C 2.068 178.196 176.117 0.017 0.000 1.085 64 I CA 1.028 62.351 61.300 0.039 0.000 1.378 64 I CB -0.296 37.732 38.000 0.047 0.000 1.076 64 I HN 0.240 nan 8.210 nan 0.000 0.415 65 E N 1.060 121.267 120.200 0.012 0.000 2.147 65 E HA -0.269 4.070 4.350 -0.018 0.000 0.199 65 E C 1.798 178.395 176.600 -0.005 0.000 1.005 65 E CA 1.699 58.101 56.400 0.003 0.000 0.810 65 E CB -0.250 29.451 29.700 0.002 0.000 0.736 65 E HN 0.587 nan 8.360 nan 0.000 0.460 66 N N 0.406 119.103 118.700 -0.005 0.000 2.039 66 N HA -0.165 4.564 4.740 -0.018 0.000 0.193 66 N C 2.069 177.561 175.510 -0.030 0.000 1.044 66 N CA 1.064 54.105 53.050 -0.014 0.000 0.847 66 N CB -0.205 38.277 38.487 -0.008 0.000 1.030 66 N HN 0.118 nan 8.380 nan 0.000 0.422 67 M N 0.788 120.369 119.600 -0.032 0.000 2.106 67 M HA -0.189 4.280 4.480 -0.018 0.000 0.259 67 M C 1.885 178.142 176.300 -0.072 0.000 1.068 67 M CA 1.529 56.785 55.300 -0.073 0.000 1.100 67 M CB -0.046 32.510 32.600 -0.073 0.000 1.351 67 M HN 0.200 nan 8.290 nan 0.000 0.404 68 M N -0.381 119.196 119.600 -0.039 0.000 2.159 68 M HA -0.229 4.240 4.480 -0.018 0.000 0.263 68 M C 2.157 178.434 176.300 -0.038 0.000 1.063 68 M CA 1.705 56.985 55.300 -0.033 0.000 1.110 68 M CB -1.170 31.422 32.600 -0.013 0.000 1.374 68 M HN 0.528 nan 8.290 nan 0.000 0.411 69 Q N 0.062 119.842 119.800 -0.034 0.000 1.994 69 Q HA -0.185 4.144 4.340 -0.018 0.000 0.198 69 Q C 2.108 178.083 176.000 -0.043 0.000 0.976 69 Q CA 1.127 56.910 55.803 -0.032 0.000 0.828 69 Q CB -0.152 28.571 28.738 -0.025 0.000 0.894 69 Q HN 0.362 nan 8.270 nan 0.000 0.432 70 Q N 0.890 120.660 119.800 -0.050 0.000 2.268 70 Q HA -0.229 4.101 4.340 -0.018 0.000 0.210 70 Q C 1.888 177.844 176.000 -0.072 0.000 0.988 70 Q CA 1.601 57.368 55.803 -0.059 0.000 0.883 70 Q CB -0.108 28.589 28.738 -0.068 0.000 0.911 70 Q HN 0.253 nan 8.270 nan 0.000 0.430 71 K N -0.106 120.246 120.400 -0.079 0.000 1.991 71 K HA -0.042 4.268 4.320 -0.018 0.000 0.208 71 K C 1.867 178.428 176.600 -0.064 0.000 1.038 71 K CA 1.227 57.462 56.287 -0.086 0.000 0.943 71 K CB -0.521 31.925 32.500 -0.090 0.000 0.736 71 K HN 0.069 nan 8.250 nan 0.000 0.440 72 A N 1.309 124.099 122.820 -0.051 0.000 2.225 72 A HA -0.214 4.096 4.320 -0.018 0.000 0.222 72 A C 1.381 178.942 177.584 -0.038 0.000 1.170 72 A CA 1.734 53.748 52.037 -0.040 0.000 0.672 72 A CB -0.473 18.508 19.000 -0.031 0.000 0.802 72 A HN 0.652 nan 8.150 nan 0.000 0.481 73 Q N -0.764 119.011 119.800 -0.043 0.000 2.206 73 Q HA 0.427 4.756 4.340 -0.018 0.000 0.265 73 Q C -0.725 175.249 176.000 -0.044 0.000 0.866 73 Q CA -0.222 55.557 55.803 -0.039 0.000 1.073 73 Q CB 0.561 29.278 28.738 -0.035 0.000 1.165 73 Q HN 0.609 nan 8.270 nan 0.000 0.465 74 I N 1.951 122.490 120.570 -0.051 0.000 2.336 74 I HA 0.105 4.264 4.170 -0.018 0.000 0.292 74 I C 0.791 176.878 176.117 -0.050 0.000 0.991 74 I CA -0.669 60.597 61.300 -0.056 0.000 1.227 74 I CB 1.600 39.556 38.000 -0.072 0.000 1.366 74 I HN 0.112 nan 8.210 nan 0.000 0.466 75 T N 2.478 117.004 114.554 -0.046 0.000 2.822 75 T HA -0.031 4.309 4.350 -0.018 0.000 0.288 75 T C 1.087 175.761 174.700 -0.043 0.000 0.991 75 T CA -0.267 61.809 62.100 -0.040 0.000 1.176 75 T CB 0.471 69.317 68.868 -0.038 0.000 0.951 75 T HN 0.649 nan 8.240 nan 0.000 0.526 76 S N 2.615 118.293 115.700 -0.038 0.000 2.571 76 S HA -0.090 4.369 4.470 -0.018 0.000 0.245 76 S C 1.709 176.286 174.600 -0.038 0.000 0.976 76 S CA 0.558 58.735 58.200 -0.038 0.000 0.954 76 S CB -0.243 62.938 63.200 -0.031 0.000 0.756 76 S HN 0.810 nan 8.310 nan 0.000 0.535 77 Q N 1.316 121.093 119.800 -0.038 0.000 2.274 77 Q HA 0.094 4.423 4.340 -0.018 0.000 0.198 77 Q C 1.851 177.824 176.000 -0.045 0.000 0.955 77 Q CA 0.796 56.577 55.803 -0.037 0.000 0.859 77 Q CB -0.434 28.286 28.738 -0.031 0.000 0.956 77 Q HN 0.525 nan 8.270 nan 0.000 0.516 78 Q N 0.436 120.207 119.800 -0.049 0.000 2.268 78 Q HA -0.219 4.110 4.340 -0.018 0.000 0.213 78 Q C 2.042 177.998 176.000 -0.072 0.000 0.995 78 Q CA 1.564 57.332 55.803 -0.059 0.000 0.901 78 Q CB -0.082 28.618 28.738 -0.064 0.000 0.921 78 Q HN 0.197 nan 8.270 nan 0.000 0.421 79 L N 0.385 121.565 121.223 -0.073 0.000 2.046 79 L HA -0.194 4.135 4.340 -0.018 0.000 0.208 79 L C 2.244 179.068 176.870 -0.076 0.000 1.077 79 L CA 1.732 56.522 54.840 -0.084 0.000 0.747 79 L CB -0.575 41.438 42.059 -0.077 0.000 0.896 79 L HN 0.142 nan 8.230 nan 0.000 0.432 80 R N -0.787 119.678 120.500 -0.058 0.000 2.096 80 R HA -0.197 4.133 4.340 -0.018 0.000 0.240 80 R C 2.283 178.552 176.300 -0.051 0.000 1.139 80 R CA 1.196 57.267 56.100 -0.049 0.000 0.952 80 R CB -0.454 29.823 30.300 -0.037 0.000 0.854 80 R HN 0.207 nan 8.270 nan 0.000 0.436 81 K N 1.131 121.500 120.400 -0.052 0.000 1.973 81 K HA -0.108 4.201 4.320 -0.018 0.000 0.212 81 K C 2.072 178.631 176.600 -0.068 0.000 1.047 81 K CA 1.730 57.986 56.287 -0.051 0.000 0.937 81 K CB -0.526 31.945 32.500 -0.048 0.000 0.721 81 K HN 0.138 nan 8.250 nan 0.000 0.440 82 A N 1.987 124.751 122.820 -0.093 0.000 1.863 82 A HA -0.290 4.020 4.320 -0.018 0.000 0.218 82 A C 2.151 179.656 177.584 -0.131 0.000 1.233 82 A CA 2.416 54.371 52.037 -0.137 0.000 0.655 82 A CB -1.004 17.892 19.000 -0.172 0.000 0.839 82 A HN 0.529 nan 8.150 nan 0.000 0.454 83 Q N -1.229 118.500 119.800 -0.119 0.000 2.124 83 Q HA -0.290 4.039 4.340 -0.018 0.000 0.215 83 Q C 2.116 178.075 176.000 -0.067 0.000 1.015 83 Q CA 2.224 57.966 55.803 -0.102 0.000 0.890 83 Q CB -0.760 27.928 28.738 -0.082 0.000 0.966 83 Q HN 0.624 nan 8.270 nan 0.000 0.412 84 L N 1.164 122.358 121.223 -0.048 0.000 1.989 84 L HA -0.226 4.103 4.340 -0.018 0.000 0.211 84 L C 2.419 179.286 176.870 -0.005 0.000 1.071 84 L CA 1.920 56.748 54.840 -0.020 0.000 0.749 84 L CB -0.842 41.207 42.059 -0.016 0.000 0.890 84 L HN 0.215 nan 8.230 nan 0.000 0.431 85 Q N -0.383 119.403 119.800 -0.023 0.000 1.935 85 Q HA -0.216 4.114 4.340 -0.018 0.000 0.212 85 Q C 2.187 178.213 176.000 0.044 0.000 1.008 85 Q CA 2.614 58.417 55.803 -0.001 0.000 0.868 85 Q CB -0.922 27.790 28.738 -0.045 0.000 0.946 85 Q HN 0.472 nan 8.270 nan 0.000 0.418 86 V N 2.094 121.990 119.914 -0.030 0.000 2.220 86 V HA -0.349 3.760 4.120 -0.018 0.000 0.250 86 V C 2.117 178.283 176.094 0.121 0.000 1.053 86 V CA 2.442 64.759 62.300 0.028 0.000 1.019 86 V CB -0.957 30.777 31.823 -0.148 0.000 0.646 86 V HN 0.403 nan 8.190 nan 0.000 0.455 87 D N -0.663 119.761 120.400 0.040 0.000 2.192 87 D HA -0.275 4.354 4.640 -0.018 0.000 0.189 87 D C 2.253 178.616 176.300 0.105 0.000 1.007 87 D CA 2.275 56.309 54.000 0.057 0.000 0.859 87 D CB -0.356 40.458 40.800 0.023 0.000 0.936 87 D HN 0.443 nan 8.370 nan 0.000 0.447 88 R N -0.436 120.129 120.500 0.109 0.000 2.112 88 R HA -0.222 4.107 4.340 -0.018 0.000 0.242 88 R C 2.373 178.803 176.300 0.217 0.000 1.137 88 R CA 1.548 57.726 56.100 0.130 0.000 0.944 88 R CB -0.646 29.719 30.300 0.108 0.000 0.857 88 R HN 0.109 nan 8.270 nan 0.000 0.435 89 F N 1.137 121.126 119.950 0.065 0.000 2.025 89 F HA -0.217 4.299 4.527 -0.018 0.000 0.297 89 F C 2.242 178.078 175.800 0.060 0.000 1.132 89 F CA 1.470 59.515 58.000 0.074 0.000 1.191 89 F CB -1.318 37.754 39.000 0.120 0.000 0.963 89 F HN 0.218 nan 8.300 nan 0.000 0.481 90 A N 1.002 123.842 122.820 0.033 0.000 1.881 90 A HA -0.365 3.944 4.320 -0.018 0.000 0.219 90 A C 2.458 180.025 177.584 -0.027 0.000 1.215 90 A CA 2.699 54.685 52.037 -0.085 0.000 0.648 90 A CB -1.380 17.658 19.000 0.064 0.000 0.832 90 A HN 0.627 nan 8.150 nan 0.000 0.455 91 M N -0.869 118.759 119.600 0.048 0.000 2.128 91 M HA -0.337 4.133 4.480 -0.018 0.000 0.253 91 M C 2.059 178.378 176.300 0.032 0.000 1.079 91 M CA 2.780 58.108 55.300 0.047 0.000 1.082 91 M CB -0.250 32.389 32.600 0.065 0.000 1.335 91 M HN 0.696 nan 8.290 nan 0.000 0.401 92 E N -0.003 120.226 120.200 0.049 0.000 2.028 92 E HA -0.160 4.179 4.350 -0.018 0.000 0.190 92 E C 1.997 178.593 176.600 -0.006 0.000 0.984 92 E CA 1.242 57.672 56.400 0.051 0.000 0.800 92 E CB -0.221 29.558 29.700 0.132 0.000 0.758 92 E HN 0.648 nan 8.360 nan 0.000 0.448 93 L N 0.856 122.016 121.223 -0.104 0.000 2.051 93 L HA -0.253 4.076 4.340 -0.018 0.000 0.214 93 L C 2.690 179.523 176.870 -0.061 0.000 1.076 93 L CA 1.853 56.614 54.840 -0.132 0.000 0.758 93 L CB -0.747 41.153 42.059 -0.265 0.000 0.890 93 L HN 0.273 nan 8.230 nan 0.000 0.433 94 E N -0.118 120.051 120.200 -0.052 0.000 2.153 94 E HA -0.218 4.121 4.350 -0.018 0.000 0.194 94 E C 2.237 178.826 176.600 -0.019 0.000 0.988 94 E CA 1.117 57.496 56.400 -0.033 0.000 0.811 94 E CB 0.015 29.701 29.700 -0.024 0.000 0.746 94 E HN 0.322 nan 8.360 nan 0.000 0.466 95 Q N -0.355 119.441 119.800 -0.006 0.000 2.167 95 Q HA -0.013 4.316 4.340 -0.018 0.000 0.202 95 Q C 1.321 177.321 176.000 -0.000 0.000 0.970 95 Q CA 1.407 57.211 55.803 0.002 0.000 0.855 95 Q CB 0.077 28.825 28.738 0.016 0.000 0.911 95 Q HN 0.337 nan 8.270 nan 0.000 0.438 96 S N -0.261 115.438 115.700 -0.002 0.000 2.552 96 S HA 0.235 4.695 4.470 -0.018 0.000 0.246 96 S C 0.399 174.991 174.600 -0.015 0.000 1.019 96 S CA -0.522 57.676 58.200 -0.002 0.000 1.045 96 S CB 0.111 63.316 63.200 0.009 0.000 0.784 96 S HN 0.109 nan 8.310 nan 0.000 0.453 97 R N 2.703 123.190 120.500 -0.021 0.000 2.404 97 R HA 0.080 4.410 4.340 -0.018 0.000 0.315 97 R C -0.324 175.958 176.300 -0.029 0.000 1.032 97 R CA -0.069 56.013 56.100 -0.030 0.000 0.992 97 R CB 0.079 30.359 30.300 -0.034 0.000 0.959 97 R HN 0.238 nan 8.270 nan 0.000 0.428 98 N N 5.908 124.588 118.700 -0.034 0.000 3.188 98 N HA 0.015 4.745 4.740 -0.018 0.000 0.279 98 N C -0.681 174.807 175.510 -0.037 0.000 1.213 98 N CA -0.217 52.814 53.050 -0.031 0.000 1.138 98 N CB 0.432 38.901 38.487 -0.030 0.000 1.417 98 N HN 0.500 nan 8.380 nan 0.000 0.526 99 L N 1.456 122.657 121.223 -0.036 0.000 2.939 99 L HA 0.186 4.516 4.340 -0.018 0.000 0.239 99 L C 1.506 178.354 176.870 -0.037 0.000 1.325 99 L CA 0.294 55.109 54.840 -0.041 0.000 1.170 99 L CB -0.523 41.511 42.059 -0.042 0.000 1.538 99 L HN 0.289 nan 8.230 nan 0.000 0.452 100 S N -1.166 114.515 115.700 -0.032 0.000 2.520 100 S HA 0.265 4.724 4.470 -0.018 0.000 0.219 100 S C 0.758 175.342 174.600 -0.027 0.000 1.028 100 S CA -0.224 57.960 58.200 -0.027 0.000 0.921 100 S CB 0.199 63.387 63.200 -0.019 0.000 0.844 100 S HN 0.551 nan 8.310 nan 0.000 0.495 101 N N 1.258 119.940 118.700 -0.030 0.000 2.456 101 N HA 0.237 4.966 4.740 -0.018 0.000 0.288 101 N C -1.193 174.293 175.510 -0.039 0.000 1.059 101 N CA 0.020 53.053 53.050 -0.029 0.000 0.946 101 N CB 1.357 39.829 38.487 -0.025 0.000 1.150 101 N HN -0.040 nan 8.380 nan 0.000 0.479 102 T N 3.122 117.657 114.554 -0.031 0.000 3.145 102 T HA 0.257 4.596 4.350 -0.018 0.000 0.348 102 T C 0.434 175.117 174.700 -0.028 0.000 1.299 102 T CA -0.461 61.618 62.100 -0.036 0.000 1.037 102 T CB -0.204 68.649 68.868 -0.026 0.000 1.122 102 T HN 0.278 nan 8.240 nan 0.000 0.600 103 I N 3.060 123.608 120.570 -0.037 0.000 2.519 103 I HA 0.366 4.525 4.170 -0.018 0.000 0.287 103 I C 0.377 176.502 176.117 0.013 0.000 1.047 103 I CA -0.554 60.737 61.300 -0.015 0.000 1.381 103 I CB 1.020 38.991 38.000 -0.050 0.000 1.417 103 I HN 0.199 nan 8.210 nan 0.000 0.540 104 V N 5.253 125.205 119.914 0.064 0.000 2.823 104 V HA 0.394 4.504 4.120 -0.018 0.000 0.312 104 V C -0.344 175.865 176.094 0.192 0.000 1.072 104 V CA -0.715 61.628 62.300 0.071 0.000 0.937 104 V CB 2.454 34.270 31.823 -0.011 0.000 1.013 104 V HN 0.718 nan 8.190 nan 0.000 0.430 105 H N 4.432 123.535 119.070 0.055 0.000 2.727 105 H HA 0.576 5.123 4.556 -0.016 0.000 0.330 105 H C -1.566 173.715 175.328 -0.078 0.000 0.986 105 H CA -0.552 55.513 56.048 0.029 0.000 1.251 105 H CB 1.563 31.399 29.762 0.124 0.000 1.493 105 H HN 0.566 nan 8.280 nan 0.000 0.515 106 I N 4.487 124.711 120.570 -0.576 0.000 2.359 106 I HA 0.135 4.294 4.170 -0.018 0.000 0.294 106 I C -0.185 175.536 176.117 -0.659 0.000 0.987 106 I CA -0.413 60.598 61.300 -0.480 0.000 1.225 106 I CB 1.693 39.469 38.000 -0.372 0.000 1.366 106 I HN 0.509 nan 8.210 nan 0.000 0.466 107 D N 8.008 128.156 120.400 -0.421 0.000 2.476 107 D HA 0.232 4.861 4.640 -0.018 0.000 0.251 107 D C -0.195 175.992 176.300 -0.188 0.000 1.291 107 D CA -0.541 53.279 54.000 -0.301 0.000 0.939 107 D CB 1.163 41.893 40.800 -0.116 0.000 1.221 107 D HN 0.201 nan 8.370 nan 0.000 0.567 108 M N 1.252 120.695 119.600 -0.261 0.000 2.206 108 M HA 0.035 4.505 4.480 -0.018 0.000 0.288 108 M C 0.097 176.387 176.300 -0.017 0.000 1.126 108 M CA 0.692 55.861 55.300 -0.218 0.000 1.152 108 M CB 0.097 32.378 32.600 -0.531 0.000 1.383 108 M HN 0.297 nan 8.290 nan 0.000 0.437 109 D N 1.227 121.676 120.400 0.082 0.000 2.392 109 D HA 0.440 5.069 4.640 -0.018 0.000 0.228 109 D C 0.116 176.557 176.300 0.235 0.000 1.074 109 D CA 0.095 54.214 54.000 0.199 0.000 0.838 109 D CB 0.914 41.847 40.800 0.222 0.000 1.067 109 D HN 0.713 nan 8.370 nan 0.000 0.511 110 A N 2.867 125.791 122.820 0.174 0.000 2.640 110 A HA -0.311 3.999 4.320 -0.018 0.000 0.300 110 A C 1.293 178.999 177.584 0.202 0.000 1.499 110 A CA 0.231 52.315 52.037 0.078 0.000 0.759 110 A CB -2.140 16.788 19.000 -0.119 0.000 1.048 110 A HN 0.554 nan 8.150 nan 0.000 0.450 111 F N -0.289 119.693 119.950 0.052 0.000 2.039 111 F HA -0.303 4.212 4.527 -0.020 0.000 0.296 111 F C 1.956 177.758 175.800 0.004 0.000 1.119 111 F CA 2.786 60.774 58.000 -0.020 0.000 1.211 111 F CB -0.908 38.004 39.000 -0.147 0.000 0.956 111 F HN 0.574 nan 8.300 nan 0.000 0.496 112 Y N -0.387 119.871 120.300 -0.069 0.000 2.224 112 Y HA -0.094 4.447 4.550 -0.015 0.000 0.289 112 Y C 2.549 178.435 175.900 -0.024 0.000 1.146 112 Y CA 1.107 59.140 58.100 -0.111 0.000 1.182 112 Y CB -1.158 37.121 38.460 -0.301 0.000 0.983 112 Y HN 0.154 nan 8.280 nan 0.000 0.524 113 A N 0.420 123.315 122.820 0.125 0.000 1.841 113 A HA -0.113 4.197 4.320 -0.018 0.000 0.214 113 A C 2.465 180.064 177.584 0.026 0.000 1.195 113 A CA 1.734 53.799 52.037 0.047 0.000 0.611 113 A CB -1.374 17.628 19.000 0.002 0.000 0.835 113 A HN 0.390 nan 8.150 nan 0.000 0.443 114 A N -0.483 122.362 122.820 0.042 0.000 1.859 114 A HA -0.120 4.189 4.320 -0.018 0.000 0.217 114 A C 2.257 179.828 177.584 -0.020 0.000 1.198 114 A CA 2.170 54.232 52.037 0.042 0.000 0.629 114 A CB -1.316 17.749 19.000 0.110 0.000 0.830 114 A HN 0.485 nan 8.150 nan 0.000 0.446 115 V N 0.344 120.199 119.914 -0.100 0.000 2.250 115 V HA -0.307 3.802 4.120 -0.018 0.000 0.250 115 V C 2.662 178.663 176.094 -0.155 0.000 1.060 115 V CA 2.467 64.650 62.300 -0.196 0.000 1.030 115 V CB -0.751 30.813 31.823 -0.432 0.000 0.643 115 V HN 0.585 nan 8.190 nan 0.000 0.445 116 E N -0.629 119.502 120.200 -0.115 0.000 2.110 116 E HA -0.199 4.141 4.350 -0.018 0.000 0.193 116 E C 2.130 178.692 176.600 -0.064 0.000 0.988 116 E CA 1.409 57.754 56.400 -0.093 0.000 0.804 116 E CB -0.313 29.362 29.700 -0.043 0.000 0.745 116 E HN 0.596 nan 8.360 nan 0.000 0.458 117 M N 0.161 119.737 119.600 -0.041 0.000 2.460 117 M HA -0.101 4.368 4.480 -0.018 0.000 0.263 117 M C 2.323 178.603 176.300 -0.034 0.000 1.071 117 M CA 0.904 56.186 55.300 -0.030 0.000 1.096 117 M CB -0.122 32.471 32.600 -0.012 0.000 1.408 117 M HN -0.051 nan 8.290 nan 0.000 0.463 118 R N 1.050 121.523 120.500 -0.045 0.000 2.057 118 R HA -0.101 4.229 4.340 -0.018 0.000 0.224 118 R C 1.046 177.313 176.300 -0.056 0.000 1.136 118 R CA 1.761 57.834 56.100 -0.045 0.000 0.968 118 R CB -0.269 30.001 30.300 -0.050 0.000 0.863 118 R HN 0.234 nan 8.270 nan 0.000 0.433 119 D N 0.280 120.634 120.400 -0.077 0.000 2.219 119 D HA -0.115 4.514 4.640 -0.018 0.000 0.205 119 D C 0.430 176.692 176.300 -0.062 0.000 0.970 119 D CA 1.100 55.052 54.000 -0.080 0.000 0.851 119 D CB -0.204 40.529 40.800 -0.112 0.000 0.943 119 D HN 0.344 nan 8.370 nan 0.000 0.488 120 N N 0.167 118.834 118.700 -0.056 0.000 2.841 120 N HA 0.090 4.820 4.740 -0.018 0.000 0.257 120 N C -1.912 173.576 175.510 -0.036 0.000 1.396 120 N CA -1.546 51.478 53.050 -0.044 0.000 0.823 120 N CB 1.350 39.810 38.487 -0.044 0.000 1.162 120 N HN -0.235 nan 8.380 nan 0.000 0.503 121 P HA -0.289 nan 4.420 nan 0.000 0.219 121 P C 0.493 177.777 177.300 -0.027 0.000 1.158 121 P CA 1.603 64.687 63.100 -0.027 0.000 0.895 121 P CB 0.224 31.909 31.700 -0.024 0.000 0.792 122 E N -0.517 119.667 120.200 -0.025 0.000 2.324 122 E HA -0.202 4.137 4.350 -0.018 0.000 0.205 122 E C 2.118 178.701 176.600 -0.029 0.000 1.031 122 E CA 0.929 57.315 56.400 -0.023 0.000 0.836 122 E CB -0.519 29.168 29.700 -0.021 0.000 0.742 122 E HN 0.381 nan 8.360 nan 0.000 0.491 123 L N -0.072 121.132 121.223 -0.033 0.000 2.051 123 L HA -0.080 4.249 4.340 -0.018 0.000 0.202 123 L C 1.931 178.769 176.870 -0.053 0.000 1.097 123 L CA 0.604 55.419 54.840 -0.042 0.000 0.762 123 L CB -0.374 41.663 42.059 -0.038 0.000 0.913 123 L HN -0.076 nan 8.230 nan 0.000 0.447 124 K N 0.130 120.504 120.400 -0.043 0.000 10.274 124 K HA -0.306 4.003 4.320 -0.018 0.000 0.518 124 K C 0.501 177.066 176.600 -0.057 0.000 0.477 124 K CA 2.406 58.670 56.287 -0.038 0.000 1.797 124 K CB -1.483 31.000 32.500 -0.028 0.000 0.862 124 K HN 0.678 nan 8.250 nan 0.000 1.173 125 D N 0.204 120.556 120.400 -0.080 0.000 3.035 125 D HA 0.220 4.850 4.640 -0.018 0.000 0.290 125 D C -0.265 175.882 176.300 -0.255 0.000 1.360 125 D CA -0.329 53.596 54.000 -0.125 0.000 0.862 125 D CB 0.345 41.110 40.800 -0.059 0.000 1.078 125 D HN 0.146 nan 8.370 nan 0.000 0.487 126 K N 0.565 120.788 120.400 -0.295 0.000 2.378 126 K HA 0.516 4.825 4.320 -0.018 0.000 0.244 126 K C -2.943 173.417 176.600 -0.401 0.000 1.039 126 K CA -1.835 54.253 56.287 -0.331 0.000 0.863 126 K CB 2.104 34.528 32.500 -0.126 0.000 1.326 126 K HN -0.064 nan 8.250 nan 0.000 0.460 127 P HA 0.271 nan 4.420 nan 0.000 0.285 127 P C -0.755 176.593 177.300 0.080 0.000 1.448 127 P CA -0.503 62.667 63.100 0.116 0.000 0.953 127 P CB 0.272 32.239 31.700 0.446 0.000 1.175 128 I N 1.157 121.750 120.570 0.039 0.000 3.619 128 I HA 0.992 5.151 4.170 -0.018 0.000 0.284 128 I C -0.467 175.659 176.117 0.015 0.000 1.240 128 I CA -1.790 59.522 61.300 0.019 0.000 1.016 128 I CB 0.782 38.779 38.000 -0.005 0.000 1.374 128 I HN 0.391 nan 8.210 nan 0.000 0.553 129 A N 0.576 123.393 122.820 -0.005 0.000 2.540 129 A HA 0.585 4.895 4.320 -0.018 0.000 0.315 129 A C -1.171 176.390 177.584 -0.038 0.000 1.037 129 A CA -0.620 51.403 52.037 -0.024 0.000 0.940 129 A CB -0.087 18.901 19.000 -0.021 0.000 1.262 129 A HN 0.665 nan 8.150 nan 0.000 0.377 130 V N 2.012 121.891 119.914 -0.058 0.000 2.775 130 V HA 0.810 4.920 4.120 -0.018 0.000 0.299 130 V C 1.213 177.234 176.094 -0.121 0.000 1.062 130 V CA 1.245 63.494 62.300 -0.085 0.000 1.063 130 V CB 0.798 32.552 31.823 -0.114 0.000 0.994 130 V HN 2.497 nan 8.190 nan 0.000 0.483 131 G N 3.163 111.896 108.800 -0.112 0.000 2.250 131 G HA2 0.262 4.211 3.960 -0.018 0.000 0.252 131 G HA3 0.262 4.211 3.960 -0.018 0.000 0.252 131 G C -0.441 174.430 174.900 -0.047 0.000 1.325 131 G CA 0.038 45.081 45.100 -0.095 0.000 1.091 131 G HN 1.370 nan 8.290 nan 0.000 0.476 132 S N -2.058 113.623 115.700 -0.031 0.000 2.900 132 S HA 0.670 5.129 4.470 -0.018 0.000 0.320 132 S C 1.036 175.640 174.600 0.007 0.000 1.130 132 S CA 0.423 58.622 58.200 -0.003 0.000 0.863 132 S CB 1.566 64.773 63.200 0.012 0.000 1.295 132 S HN 1.161 nan 8.310 nan 0.000 0.596 133 M N 1.203 120.826 119.600 0.038 0.000 2.447 133 M HA 0.292 4.761 4.480 -0.018 0.000 0.264 133 M C 1.713 178.089 176.300 0.127 0.000 1.095 133 M CA 1.178 56.526 55.300 0.081 0.000 1.125 133 M CB -1.036 31.622 32.600 0.097 0.000 1.389 133 M HN 0.676 nan 8.290 nan 0.000 0.459 134 S N -0.763 114.989 115.700 0.086 0.000 2.387 134 S HA 0.220 4.680 4.470 -0.018 0.000 0.221 134 S C 0.651 175.243 174.600 -0.013 0.000 1.041 134 S CA 0.644 58.897 58.200 0.089 0.000 0.959 134 S CB 0.180 63.414 63.200 0.058 0.000 0.843 134 S HN 0.356 nan 8.310 nan 0.000 0.488 135 M N 1.380 120.955 119.600 -0.042 0.000 2.271 135 M HA 0.464 4.934 4.480 -0.018 0.000 0.285 135 M C -1.913 174.337 176.300 -0.084 0.000 1.059 135 M CA -0.372 54.877 55.300 -0.085 0.000 0.940 135 M CB 1.901 34.452 32.600 -0.081 0.000 1.636 135 M HN 0.110 nan 8.290 nan 0.000 0.460 136 L N 1.592 122.753 121.223 -0.103 0.000 2.307 136 L HA 0.383 4.712 4.340 -0.018 0.000 0.282 136 L C 1.091 177.890 176.870 -0.118 0.000 1.051 136 L CA -0.032 54.747 54.840 -0.102 0.000 0.804 136 L CB 1.944 43.946 42.059 -0.096 0.000 1.197 136 L HN 0.848 nan 8.230 nan 0.000 0.431 137 S N 1.228 116.836 115.700 -0.153 0.000 2.355 137 S HA 0.120 4.579 4.470 -0.018 0.000 0.216 137 S C 0.709 175.197 174.600 -0.187 0.000 1.037 137 S CA 0.576 58.651 58.200 -0.209 0.000 0.955 137 S CB 0.358 63.344 63.200 -0.358 0.000 0.877 137 S HN 0.772 nan 8.310 nan 0.000 0.488 138 T N 0.911 115.363 114.554 -0.170 0.000 2.864 138 T HA 0.696 5.035 4.350 -0.018 0.000 0.289 138 T C -1.478 173.173 174.700 -0.081 0.000 1.082 138 T CA -0.611 61.431 62.100 -0.096 0.000 1.009 138 T CB 1.771 70.628 68.868 -0.019 0.000 1.234 138 T HN 0.432 nan 8.240 nan 0.000 0.526 139 S N 0.452 116.096 115.700 -0.094 0.000 2.543 139 S HA 0.475 4.934 4.470 -0.018 0.000 0.273 139 S C -0.802 173.695 174.600 -0.172 0.000 1.152 139 S CA -1.352 56.792 58.200 -0.093 0.000 0.910 139 S CB 0.435 63.593 63.200 -0.070 0.000 1.105 139 S HN 0.966 nan 8.310 nan 0.000 0.465 140 N N 0.650 119.279 118.700 -0.118 0.000 2.415 140 N HA 0.210 4.939 4.740 -0.018 0.000 0.248 140 N C 0.329 175.719 175.510 -0.199 0.000 1.271 140 N CA -0.669 52.284 53.050 -0.161 0.000 0.913 140 N CB 0.177 38.659 38.487 -0.009 0.000 1.129 140 N HN 0.563 nan 8.380 nan 0.000 0.444 141 Y N -1.062 119.271 120.300 0.054 0.000 2.151 141 Y HA -0.279 4.260 4.550 -0.019 0.000 0.284 141 Y C 2.681 178.592 175.900 0.019 0.000 1.166 141 Y CA 1.878 59.997 58.100 0.031 0.000 1.163 141 Y CB -0.770 37.703 38.460 0.023 0.000 0.974 141 Y HN 0.751 nan 8.280 nan 0.000 0.511 142 H N 0.119 119.225 119.070 0.060 0.000 2.387 142 H HA -0.113 4.433 4.556 -0.017 0.000 0.299 142 H C 2.031 177.289 175.328 -0.117 0.000 1.090 142 H CA 1.496 57.518 56.048 -0.043 0.000 1.332 142 H CB -0.151 29.598 29.762 -0.022 0.000 1.386 142 H HN 0.330 nan 8.280 nan 0.000 0.516 143 A N 0.452 123.386 122.820 0.190 0.000 2.119 143 A HA -0.008 4.302 4.320 -0.018 0.000 0.216 143 A C 2.539 180.156 177.584 0.056 0.000 1.152 143 A CA 0.708 52.850 52.037 0.175 0.000 0.708 143 A CB -0.302 18.792 19.000 0.157 0.000 0.805 143 A HN 0.309 nan 8.150 nan 0.000 0.460 144 R N 0.001 120.492 120.500 -0.016 0.000 2.090 144 R HA 0.063 4.392 4.340 -0.018 0.000 0.228 144 R C 2.007 178.279 176.300 -0.046 0.000 1.110 144 R CA 0.930 57.019 56.100 -0.019 0.000 0.973 144 R CB -0.230 30.058 30.300 -0.021 0.000 0.869 144 R HN 0.450 nan 8.270 nan 0.000 0.440 145 R N -0.772 119.629 120.500 -0.166 0.000 2.355 145 R HA -0.138 4.191 4.340 -0.018 0.000 0.219 145 R C 1.053 177.231 176.300 -0.203 0.000 1.107 145 R CA 0.974 56.930 56.100 -0.240 0.000 1.021 145 R CB -0.146 29.907 30.300 -0.412 0.000 0.852 145 R HN 0.324 nan 8.270 nan 0.000 0.475 146 F N -1.280 118.643 119.950 -0.046 0.000 2.731 146 F HA 0.176 4.692 4.527 -0.018 0.000 0.298 146 F C 1.697 177.482 175.800 -0.024 0.000 1.106 146 F CA 0.136 58.115 58.000 -0.034 0.000 1.329 146 F CB 1.070 40.056 39.000 -0.024 0.000 1.100 146 F HN 0.208 nan 8.300 nan 0.000 0.592 147 G N 0.074 108.957 108.800 0.139 0.000 2.253 147 G HA2 -0.247 3.703 3.960 -0.018 0.000 0.209 147 G HA3 -0.247 3.703 3.960 -0.018 0.000 0.209 147 G C 0.099 175.025 174.900 0.044 0.000 0.997 147 G CA -0.224 44.920 45.100 0.073 0.000 0.640 147 G HN -0.033 nan 8.290 nan 0.000 0.496 148 V N 3.313 123.265 119.914 0.064 0.000 2.441 148 V HA 0.399 4.508 4.120 -0.018 0.000 0.279 148 V C 0.975 177.065 176.094 -0.007 0.000 0.990 148 V CA 1.222 63.535 62.300 0.022 0.000 1.116 148 V CB -0.456 31.395 31.823 0.045 0.000 0.977 148 V HN 0.766 nan 8.190 nan 0.000 0.470 149 R N 4.649 125.133 120.500 -0.025 0.000 2.888 149 R HA 0.890 5.219 4.340 -0.018 0.000 0.266 149 R C -0.107 176.163 176.300 -0.050 0.000 1.020 149 R CA -0.621 55.458 56.100 -0.034 0.000 0.963 149 R CB 1.190 31.479 30.300 -0.019 0.000 1.197 149 R HN 0.534 nan 8.270 nan 0.000 0.481 150 A N 1.183 123.972 122.820 -0.051 0.000 2.536 150 A HA 0.353 4.662 4.320 -0.018 0.000 0.234 150 A C 0.908 178.455 177.584 -0.061 0.000 1.076 150 A CA 0.442 52.442 52.037 -0.062 0.000 0.769 150 A CB -0.853 18.116 19.000 -0.051 0.000 1.020 150 A HN 1.888 nan 8.150 nan 0.000 0.508 151 A N -0.046 122.729 122.820 -0.075 0.000 2.739 151 A HA -0.100 4.209 4.320 -0.018 0.000 0.296 151 A C 0.145 177.676 177.584 -0.088 0.000 1.488 151 A CA 1.575 53.566 52.037 -0.077 0.000 0.746 151 A CB -2.135 16.833 19.000 -0.053 0.000 1.047 151 A HN 2.106 nan 8.150 nan 0.000 0.477 152 M N -0.365 119.169 119.600 -0.110 0.000 2.165 152 M HA 0.542 5.011 4.480 -0.018 0.000 0.283 152 M C -2.938 173.239 176.300 -0.204 0.000 0.978 152 M CA -2.107 53.108 55.300 -0.141 0.000 0.948 152 M CB 1.768 34.301 32.600 -0.112 0.000 1.599 152 M HN 0.010 nan 8.290 nan 0.000 0.450 153 P HA -0.061 nan 4.420 nan 0.000 0.261 153 P C 0.558 177.615 177.300 -0.405 0.000 1.158 153 P CA 0.800 63.662 63.100 -0.397 0.000 0.758 153 P CB 0.538 31.817 31.700 -0.701 0.000 0.763 154 G N 3.527 112.199 108.800 -0.213 0.000 2.459 154 G HA2 -0.303 3.646 3.960 -0.018 0.000 0.217 154 G HA3 -0.303 3.646 3.960 -0.018 0.000 0.217 154 G C 1.172 176.009 174.900 -0.106 0.000 1.183 154 G CA 0.967 46.000 45.100 -0.113 0.000 0.776 154 G HN 0.615 nan 8.290 nan 0.000 0.552 155 F N 1.007 120.944 119.950 -0.020 0.000 2.120 155 F HA -0.056 4.461 4.527 -0.018 0.000 0.300 155 F C 2.320 178.111 175.800 -0.015 0.000 1.095 155 F CA 1.072 59.063 58.000 -0.015 0.000 1.249 155 F CB -0.722 38.273 39.000 -0.010 0.000 0.995 155 F HN 0.141 nan 8.300 nan 0.000 0.480 156 I N 1.100 121.148 120.570 -0.871 0.000 2.163 156 I HA -0.315 3.844 4.170 -0.018 0.000 0.243 156 I C 2.942 178.944 176.117 -0.192 0.000 1.085 156 I CA 1.392 62.403 61.300 -0.482 0.000 1.347 156 I CB -0.972 36.644 38.000 -0.641 0.000 1.044 156 I HN 0.381 nan 8.210 nan 0.000 0.408 157 A N 0.917 123.620 122.820 -0.194 0.000 1.892 157 A HA -0.271 4.039 4.320 -0.018 0.000 0.218 157 A C 2.197 179.747 177.584 -0.056 0.000 1.188 157 A CA 1.865 53.844 52.037 -0.096 0.000 0.631 157 A CB -0.607 18.345 19.000 -0.080 0.000 0.822 157 A HN 0.378 nan 8.150 nan 0.000 0.447 158 K N -0.818 119.560 120.400 -0.037 0.000 2.520 158 K HA -0.088 4.222 4.320 -0.018 0.000 0.197 158 K C 1.839 178.418 176.600 -0.035 0.000 1.043 158 K CA 0.695 56.968 56.287 -0.023 0.000 0.944 158 K CB -0.085 32.423 32.500 0.014 0.000 0.770 158 K HN 0.330 nan 8.250 nan 0.000 0.480 159 R N 0.309 120.793 120.500 -0.027 0.000 2.161 159 R HA 0.069 4.399 4.340 -0.018 0.000 0.213 159 R C 1.911 178.169 176.300 -0.069 0.000 1.055 159 R CA 0.702 56.786 56.100 -0.026 0.000 0.996 159 R CB 0.001 30.305 30.300 0.007 0.000 0.901 159 R HN 0.245 nan 8.270 nan 0.000 0.456 160 L N -1.168 120.004 121.223 -0.084 0.000 2.513 160 L HA 0.180 4.509 4.340 -0.018 0.000 0.222 160 L C 0.977 177.675 176.870 -0.287 0.000 1.096 160 L CA 0.074 54.846 54.840 -0.112 0.000 0.857 160 L CB 0.480 42.522 42.059 -0.028 0.000 1.026 160 L HN 0.024 nan 8.230 nan 0.000 0.469 161 C N 0.494 119.634 119.300 -0.266 0.000 3.432 161 C HA 0.351 4.800 4.460 -0.018 0.000 0.242 161 C C -1.550 173.312 174.990 -0.213 0.000 1.152 161 C CA -1.065 57.696 59.018 -0.427 0.000 1.242 161 C CB 0.054 27.672 27.740 -0.203 0.000 1.802 161 C HN 0.044 nan 8.230 nan 0.000 0.577 162 P HA -0.198 nan 4.420 nan 0.000 0.217 162 P C 1.149 178.411 177.300 -0.062 0.000 1.148 162 P CA 1.582 64.624 63.100 -0.098 0.000 0.834 162 P CB 0.016 31.660 31.700 -0.094 0.000 0.783 163 Q N -1.410 118.347 119.800 -0.071 0.000 2.282 163 Q HA 0.147 4.476 4.340 -0.018 0.000 0.205 163 Q C 0.460 176.482 176.000 0.036 0.000 0.915 163 Q CA -0.287 55.514 55.803 -0.003 0.000 0.949 163 Q CB -0.516 28.240 28.738 0.030 0.000 1.035 163 Q HN 0.132 nan 8.270 nan 0.000 0.484 164 L N 1.291 122.528 121.223 0.023 0.000 2.476 164 L HA 0.271 4.600 4.340 -0.018 0.000 0.264 164 L C -0.531 176.358 176.870 0.031 0.000 1.224 164 L CA -0.030 54.840 54.840 0.050 0.000 0.821 164 L CB 0.639 42.719 42.059 0.035 0.000 1.101 164 L HN 0.293 nan 8.230 nan 0.000 0.488 165 I N 5.007 125.594 120.570 0.029 0.000 2.542 165 I HA 0.269 4.429 4.170 -0.018 0.000 0.278 165 I C -0.740 175.381 176.117 0.006 0.000 1.069 165 I CA -0.278 61.030 61.300 0.013 0.000 1.100 165 I CB 0.972 38.975 38.000 0.006 0.000 1.204 165 I HN 0.433 nan 8.210 nan 0.000 0.470 166 I N 6.451 127.023 120.570 0.003 0.000 2.347 166 I HA 0.166 4.325 4.170 -0.018 0.000 0.294 166 I C -0.009 176.103 176.117 -0.008 0.000 1.090 166 I CA -0.454 60.843 61.300 -0.005 0.000 1.314 166 I CB 0.786 38.784 38.000 -0.003 0.000 1.423 166 I HN 0.191 nan 8.210 nan 0.000 0.503 167 V N 9.059 128.965 119.914 -0.014 0.000 2.383 167 V HA 0.275 4.385 4.120 -0.018 0.000 0.275 167 V C -1.886 174.195 176.094 -0.021 0.000 1.036 167 V CA -1.816 60.476 62.300 -0.014 0.000 0.889 167 V CB 1.071 32.886 31.823 -0.012 0.000 0.985 167 V HN 0.587 nan 8.190 nan 0.000 0.459 168 P HA 0.212 nan 4.420 nan 0.000 0.271 168 P C -2.468 174.814 177.300 -0.031 0.000 1.220 168 P CA -1.240 61.847 63.100 -0.021 0.000 0.768 168 P CB 0.399 32.099 31.700 -0.001 0.000 0.848 169 P HA 0.063 nan 4.420 nan 0.000 0.269 169 P C -0.420 176.834 177.300 -0.078 0.000 1.209 169 P CA 0.109 63.096 63.100 -0.187 0.000 0.776 169 P CB 0.291 31.625 31.700 -0.609 0.000 0.876 170 N N 1.377 120.158 118.700 0.136 0.000 2.791 170 N HA 0.199 4.928 4.740 -0.018 0.000 0.265 170 N C 0.344 176.049 175.510 0.325 0.000 1.580 170 N CA -0.516 52.616 53.050 0.136 0.000 0.809 170 N CB -0.437 38.042 38.487 -0.014 0.000 1.178 170 N HN 0.079 nan 8.380 nan 0.000 0.499 171 F N -0.019 120.203 119.950 0.453 0.000 2.257 171 F HA -0.220 4.296 4.527 -0.019 0.000 0.302 171 F C 1.793 177.776 175.800 0.304 0.000 1.056 171 F CA 0.991 59.267 58.000 0.460 0.000 1.353 171 F CB 0.064 39.186 39.000 0.203 0.000 1.064 171 F HN 0.437 nan 8.300 nan 0.000 0.520 172 D N 0.030 120.613 120.400 0.306 0.000 2.219 172 D HA -0.144 4.485 4.640 -0.018 0.000 0.205 172 D C 2.169 178.500 176.300 0.050 0.000 0.970 172 D CA 0.880 54.972 54.000 0.155 0.000 0.851 172 D CB -0.114 40.744 40.800 0.097 0.000 0.943 172 D HN 0.356 nan 8.370 nan 0.000 0.488 173 K N -0.076 120.278 120.400 -0.076 0.000 2.005 173 K HA -0.119 4.190 4.320 -0.018 0.000 0.206 173 K C 2.169 178.611 176.600 -0.263 0.000 1.044 173 K CA 0.642 56.764 56.287 -0.275 0.000 0.942 173 K CB -0.062 32.103 32.500 -0.558 0.000 0.727 173 K HN 0.023 nan 8.250 nan 0.000 0.439 174 Y N 0.911 121.129 120.300 -0.138 0.000 2.053 174 Y HA -0.261 4.281 4.550 -0.013 0.000 0.277 174 Y C 2.524 178.415 175.900 -0.015 0.000 1.159 174 Y CA 1.732 59.700 58.100 -0.220 0.000 1.125 174 Y CB -0.783 37.465 38.460 -0.354 0.000 0.969 174 Y HN 0.108 nan 8.280 nan 0.000 0.492 175 R N 0.516 121.173 120.500 0.262 0.000 2.140 175 R HA -0.294 4.036 4.340 -0.018 0.000 0.250 175 R C 2.273 178.646 176.300 0.120 0.000 1.150 175 R CA 1.694 57.910 56.100 0.194 0.000 0.966 175 R CB -0.530 29.881 30.300 0.184 0.000 0.869 175 R HN 0.465 nan 8.270 nan 0.000 0.445 176 A N -0.388 122.476 122.820 0.074 0.000 1.898 176 A HA -0.028 4.282 4.320 -0.018 0.000 0.214 176 A C 2.166 179.767 177.584 0.029 0.000 1.183 176 A CA 1.045 53.103 52.037 0.035 0.000 0.622 176 A CB -0.161 18.840 19.000 0.001 0.000 0.824 176 A HN 0.210 nan 8.150 nan 0.000 0.444 177 V N -0.243 119.684 119.914 0.022 0.000 2.759 177 V HA -0.167 3.943 4.120 -0.018 0.000 0.256 177 V C 2.696 178.867 176.094 0.128 0.000 1.080 177 V CA 2.024 64.353 62.300 0.049 0.000 1.101 177 V CB -0.486 31.345 31.823 0.014 0.000 0.698 177 V HN 0.629 nan 8.190 nan 0.000 0.477 178 S N -0.136 115.662 115.700 0.164 0.000 2.338 178 S HA -0.198 4.262 4.470 -0.018 0.000 0.218 178 S C 2.062 176.665 174.600 0.004 0.000 1.032 178 S CA 1.419 59.675 58.200 0.093 0.000 0.999 178 S CB -0.198 63.067 63.200 0.107 0.000 0.905 178 S HN 0.558 nan 8.310 nan 0.000 0.439 179 K N 0.594 121.011 120.400 0.028 0.000 2.293 179 K HA -0.158 4.152 4.320 -0.018 0.000 0.204 179 K C 1.884 178.485 176.600 0.002 0.000 1.045 179 K CA 1.496 57.795 56.287 0.021 0.000 0.933 179 K CB -0.158 32.368 32.500 0.044 0.000 0.736 179 K HN 0.565 nan 8.250 nan 0.000 0.463 180 E N -0.042 120.155 120.200 -0.005 0.000 2.170 180 E HA -0.088 4.252 4.350 -0.018 0.000 0.191 180 E C 1.865 178.437 176.600 -0.046 0.000 0.981 180 E CA 0.408 56.798 56.400 -0.018 0.000 0.830 180 E CB 0.209 29.898 29.700 -0.017 0.000 0.775 180 E HN 0.009 nan 8.360 nan 0.000 0.470 181 V N 1.196 121.065 119.914 -0.074 0.000 2.719 181 V HA -0.164 3.946 4.120 -0.018 0.000 0.252 181 V C 1.733 177.716 176.094 -0.186 0.000 1.065 181 V CA 1.480 63.698 62.300 -0.136 0.000 1.086 181 V CB -0.077 31.634 31.823 -0.188 0.000 0.700 181 V HN 0.145 nan 8.190 nan 0.000 0.467 182 K N -0.254 120.034 120.400 -0.187 0.000 1.984 182 K HA -0.147 4.162 4.320 -0.018 0.000 0.209 182 K C 1.977 178.527 176.600 -0.083 0.000 1.046 182 K CA 1.661 57.778 56.287 -0.283 0.000 0.934 182 K CB -0.311 32.071 32.500 -0.197 0.000 0.717 182 K HN 0.448 nan 8.250 nan 0.000 0.438 183 E N 0.723 120.932 120.200 0.015 0.000 2.301 183 E HA -0.237 4.102 4.350 -0.018 0.000 0.202 183 E C 1.858 178.497 176.600 0.065 0.000 1.017 183 E CA 1.171 57.610 56.400 0.066 0.000 0.831 183 E CB -0.276 29.449 29.700 0.041 0.000 0.742 183 E HN 0.390 nan 8.360 nan 0.000 0.491 184 I N 0.087 120.670 120.570 0.022 0.000 2.480 184 I HA -0.188 3.972 4.170 -0.018 0.000 0.251 184 I C 2.291 178.507 176.117 0.164 0.000 1.124 184 I CA 0.500 61.839 61.300 0.065 0.000 1.444 184 I CB -0.202 37.791 38.000 -0.012 0.000 1.098 184 I HN 0.072 nan 8.210 nan 0.000 0.428 185 L N 1.129 122.374 121.223 0.038 0.000 2.017 185 L HA -0.179 4.150 4.340 -0.018 0.000 0.208 185 L C 3.025 180.075 176.870 0.301 0.000 1.073 185 L CA 1.334 56.216 54.840 0.069 0.000 0.745 185 L CB -0.823 41.097 42.059 -0.232 0.000 0.894 185 L HN 0.246 nan 8.230 nan 0.000 0.432 186 A N 0.397 123.405 122.820 0.314 0.000 1.896 186 A HA -0.307 4.003 4.320 -0.018 0.000 0.220 186 A C 1.642 179.346 177.584 0.200 0.000 1.206 186 A CA 2.400 54.626 52.037 0.315 0.000 0.647 186 A CB -0.875 18.273 19.000 0.247 0.000 0.828 186 A HN 0.420 nan 8.150 nan 0.000 0.455 187 D N -2.202 118.283 120.400 0.142 0.000 2.417 187 D HA -0.031 4.598 4.640 -0.018 0.000 0.240 187 D C 0.416 176.554 176.300 -0.271 0.000 1.062 187 D CA 0.940 54.914 54.000 -0.044 0.000 0.959 187 D CB -0.239 40.481 40.800 -0.133 0.000 0.877 187 D HN 0.751 nan 8.370 nan 0.000 0.528 188 Y N -1.253 119.082 120.300 0.058 0.000 2.438 188 Y HA 0.170 4.709 4.550 -0.020 0.000 0.274 188 Y C 0.171 176.093 175.900 0.036 0.000 1.085 188 Y CA -0.551 57.533 58.100 -0.026 0.000 1.199 188 Y CB 1.239 39.599 38.460 -0.167 0.000 1.317 188 Y HN -0.226 nan 8.280 nan 0.000 0.545 189 D N 0.513 121.048 120.400 0.226 0.000 2.419 189 D HA 0.138 4.767 4.640 -0.018 0.000 0.219 189 D C -2.477 173.904 176.300 0.134 0.000 1.349 189 D CA -1.614 52.483 54.000 0.161 0.000 0.964 189 D CB 2.008 42.906 40.800 0.164 0.000 1.463 189 D HN -0.121 nan 8.370 nan 0.000 0.573 190 P HA -0.106 nan 4.420 nan 0.000 0.218 190 P C -0.031 177.169 177.300 -0.167 0.000 1.148 190 P CA 0.869 63.955 63.100 -0.024 0.000 0.822 190 P CB 0.279 31.969 31.700 -0.016 0.000 0.784 191 N N 0.257 118.870 118.700 -0.145 0.000 2.908 191 N HA 0.083 4.812 4.740 -0.018 0.000 0.316 191 N C 0.792 176.195 175.510 -0.177 0.000 1.619 191 N CA -0.430 52.482 53.050 -0.230 0.000 1.045 191 N CB -0.178 38.224 38.487 -0.141 0.000 1.357 191 N HN 0.155 nan 8.380 nan 0.000 0.501 192 F N 0.278 120.231 119.950 0.005 0.000 2.269 192 F HA 0.124 4.639 4.527 -0.019 0.000 0.301 192 F C 1.136 176.948 175.800 0.021 0.000 1.082 192 F CA -0.528 57.478 58.000 0.010 0.000 1.360 192 F CB -0.409 38.593 39.000 0.004 0.000 1.041 192 F HN 0.190 nan 8.300 nan 0.000 0.512 193 M N 0.611 120.345 119.600 0.224 0.000 4.046 193 M HA -0.144 4.326 4.480 -0.018 0.000 0.157 193 M C -1.293 175.237 176.300 0.384 0.000 1.532 193 M CA 0.760 56.217 55.300 0.262 0.000 1.097 193 M CB -0.542 32.148 32.600 0.149 0.000 1.346 193 M HN 0.668 nan 8.290 nan 0.000 0.191 194 A N 6.141 129.134 122.820 0.288 0.000 2.330 194 A HA 0.674 4.983 4.320 -0.018 0.000 0.313 194 A C 0.213 177.828 177.584 0.051 0.000 1.124 194 A CA -0.711 51.388 52.037 0.104 0.000 0.774 194 A CB 1.350 20.376 19.000 0.042 0.000 1.198 194 A HN 0.964 nan 8.150 nan 0.000 0.465 195 M N 1.336 120.924 119.600 -0.020 0.000 2.213 195 M HA 0.015 4.485 4.480 -0.018 0.000 0.263 195 M C 1.155 177.462 176.300 0.011 0.000 1.062 195 M CA 1.840 57.147 55.300 0.011 0.000 1.105 195 M CB -0.341 32.246 32.600 -0.021 0.000 1.385 195 M HN 0.823 nan 8.290 nan 0.000 0.417 196 S N -2.964 112.724 115.700 -0.020 0.000 2.873 196 S HA 0.383 4.842 4.470 -0.018 0.000 0.303 196 S C 0.187 174.780 174.600 -0.012 0.000 1.222 196 S CA -0.724 57.483 58.200 0.013 0.000 0.923 196 S CB -0.312 62.911 63.200 0.039 0.000 1.286 196 S HN 0.021 nan 8.310 nan 0.000 0.571 197 L N 2.433 123.683 121.223 0.046 0.000 2.179 197 L HA 0.196 4.525 4.340 -0.018 0.000 0.208 197 L C 1.844 178.592 176.870 -0.202 0.000 1.096 197 L CA 1.826 56.684 54.840 0.031 0.000 0.779 197 L CB -0.522 41.661 42.059 0.208 0.000 0.922 197 L HN 0.809 nan 8.230 nan 0.000 0.443 198 D N -1.341 118.950 120.400 -0.182 0.000 2.369 198 D HA 0.015 4.644 4.640 -0.018 0.000 0.211 198 D C 0.154 176.258 176.300 -0.327 0.000 1.077 198 D CA 0.127 53.891 54.000 -0.393 0.000 0.842 198 D CB 0.448 41.167 40.800 -0.135 0.000 0.947 198 D HN 0.329 nan 8.370 nan 0.000 0.509 199 E N -0.319 119.721 120.200 -0.268 0.000 2.343 199 E HA 0.725 5.064 4.350 -0.018 0.000 0.270 199 E C -1.256 175.119 176.600 -0.375 0.000 0.895 199 E CA -1.240 54.957 56.400 -0.339 0.000 0.767 199 E CB 2.599 32.193 29.700 -0.177 0.000 1.248 199 E HN 0.174 nan 8.360 nan 0.000 0.440 200 A N 1.434 123.943 122.820 -0.519 0.000 2.590 200 A HA 0.515 4.825 4.320 -0.018 0.000 0.296 200 A C -2.129 175.215 177.584 -0.399 0.000 1.050 200 A CA -0.735 51.060 52.037 -0.403 0.000 0.697 200 A CB 0.655 19.436 19.000 -0.365 0.000 1.277 200 A HN 0.463 nan 8.150 nan 0.000 0.411 201 Y N 0.147 120.464 120.300 0.029 0.000 2.457 201 Y HA 0.797 5.337 4.550 -0.017 0.000 0.333 201 Y C -0.069 175.857 175.900 0.043 0.000 1.119 201 Y CA -0.915 57.218 58.100 0.055 0.000 1.143 201 Y CB 1.766 40.273 38.460 0.079 0.000 1.230 201 Y HN 0.602 nan 8.280 nan 0.000 0.469 202 L N 1.932 123.275 121.223 0.200 0.000 2.434 202 L HA 0.423 4.752 4.340 -0.018 0.000 0.260 202 L C -0.525 176.391 176.870 0.077 0.000 0.983 202 L CA -0.606 54.306 54.840 0.119 0.000 0.820 202 L CB 1.833 43.919 42.059 0.044 0.000 1.361 202 L HN 0.482 nan 8.230 nan 0.000 0.410 203 N N 2.047 120.782 118.700 0.058 0.000 3.114 203 N HA 0.261 4.990 4.740 -0.018 0.000 0.289 203 N C 0.708 176.243 175.510 0.041 0.000 1.519 203 N CA -0.280 52.787 53.050 0.027 0.000 1.026 203 N CB 0.317 38.802 38.487 -0.003 0.000 1.306 203 N HN 0.654 nan 8.380 nan 0.000 0.495 204 I N -1.719 118.876 120.570 0.042 0.000 3.387 204 I HA -0.052 4.107 4.170 -0.018 0.000 0.298 204 I C 0.684 176.843 176.117 0.069 0.000 1.311 204 I CA 0.504 61.844 61.300 0.067 0.000 1.318 204 I CB -0.686 37.331 38.000 0.029 0.000 1.023 204 I HN 0.014 nan 8.210 nan 0.000 0.540 205 T N -0.378 114.198 114.554 0.036 0.000 2.867 205 T HA -0.118 4.221 4.350 -0.018 0.000 0.268 205 T C 1.720 176.429 174.700 0.014 0.000 1.057 205 T CA 1.388 63.498 62.100 0.016 0.000 1.136 205 T CB -0.103 68.766 68.868 0.001 0.000 0.874 205 T HN 0.337 nan 8.240 nan 0.000 0.466 206 K N 1.241 121.658 120.400 0.030 0.000 2.005 206 K HA -0.043 4.266 4.320 -0.018 0.000 0.206 206 K C 2.170 178.771 176.600 0.003 0.000 1.044 206 K CA 1.459 57.753 56.287 0.011 0.000 0.942 206 K CB -0.899 31.614 32.500 0.021 0.000 0.727 206 K HN 0.547 nan 8.250 nan 0.000 0.439 207 H N -0.105 118.931 119.070 -0.057 0.000 2.390 207 H HA -0.097 4.448 4.556 -0.018 0.000 0.298 207 H C 1.827 177.039 175.328 -0.192 0.000 1.106 207 H CA 2.187 58.165 56.048 -0.118 0.000 1.297 207 H CB -0.133 29.613 29.762 -0.026 0.000 1.375 207 H HN 0.169 nan 8.280 nan 0.000 0.509 208 L N 0.284 121.532 121.223 0.042 0.000 2.012 208 L HA -0.192 4.137 4.340 -0.018 0.000 0.210 208 L C 2.620 179.379 176.870 -0.186 0.000 1.073 208 L CA 1.809 56.621 54.840 -0.046 0.000 0.748 208 L CB -0.396 41.671 42.059 0.013 0.000 0.891 208 L HN 0.479 nan 8.230 nan 0.000 0.431 209 E N -0.289 119.821 120.200 -0.149 0.000 2.035 209 E HA -0.298 4.041 4.350 -0.018 0.000 0.204 209 E C 1.628 178.079 176.600 -0.247 0.000 1.025 209 E CA 1.423 57.731 56.400 -0.154 0.000 0.835 209 E CB -0.095 29.542 29.700 -0.105 0.000 0.764 209 E HN 0.341 nan 8.360 nan 0.000 0.457 210 E N 0.248 120.244 120.200 -0.340 0.000 2.322 210 E HA -0.077 4.263 4.350 -0.018 0.000 0.195 210 E C 1.279 177.294 176.600 -0.975 0.000 1.198 210 E CA -0.007 56.117 56.400 -0.460 0.000 1.132 210 E CB 0.146 29.647 29.700 -0.331 0.000 1.213 210 E HN 0.067 nan 8.360 nan 0.000 0.450 211 R N -0.344 119.632 120.500 -0.873 0.000 2.444 211 R HA -0.023 4.306 4.340 -0.018 0.000 0.201 211 R C 2.229 178.269 176.300 -0.433 0.000 0.861 211 R CA 0.510 55.949 56.100 -1.103 0.000 1.034 211 R CB 0.047 29.759 30.300 -0.980 0.000 1.347 211 R HN 0.100 nan 8.270 nan 0.000 0.659 212 Q N 0.682 120.323 119.800 -0.265 0.000 2.142 212 Q HA -0.224 4.106 4.340 -0.018 0.000 0.213 212 Q C -0.055 175.919 176.000 -0.043 0.000 1.004 212 Q CA 1.846 57.583 55.803 -0.111 0.000 0.883 212 Q CB -0.741 27.943 28.738 -0.090 0.000 0.939 212 Q HN 0.358 nan 8.270 nan 0.000 0.413 213 N N -0.118 118.557 118.700 -0.041 0.000 3.301 213 N HA 0.139 4.868 4.740 -0.018 0.000 0.289 213 N C -1.599 174.044 175.510 0.220 0.000 1.343 213 N CA -0.429 52.656 53.050 0.058 0.000 1.136 213 N CB 0.328 38.838 38.487 0.039 0.000 1.402 213 N HN 0.169 nan 8.380 nan 0.000 0.516 214 W N 1.370 122.642 121.300 -0.048 0.000 2.736 214 W HA 0.438 5.087 4.660 -0.018 0.000 0.335 214 W C -2.076 174.416 176.519 -0.046 0.000 1.059 214 W CA -2.059 55.253 57.345 -0.054 0.000 1.226 214 W CB 0.469 29.887 29.460 -0.071 0.000 1.416 214 W HN 0.184 nan 8.180 nan 0.000 0.505 215 P HA 0.001 nan 4.420 nan 0.000 0.280 215 P C 0.455 177.742 177.300 -0.022 0.000 1.278 215 P CA 0.077 63.164 63.100 -0.022 0.000 0.787 215 P CB 0.690 32.331 31.700 -0.097 0.000 1.163 216 E N -0.580 119.593 120.200 -0.045 0.000 2.474 216 E HA -0.082 4.257 4.350 -0.018 0.000 0.194 216 E C 0.590 177.126 176.600 -0.106 0.000 1.041 216 E CA 0.219 56.588 56.400 -0.052 0.000 0.874 216 E CB -0.081 29.592 29.700 -0.045 0.000 0.914 216 E HN 0.273 nan 8.360 nan 0.000 0.498 217 D N 0.962 121.283 120.400 -0.133 0.000 2.183 217 D HA -0.097 4.532 4.640 -0.018 0.000 0.203 217 D C 0.974 177.136 176.300 -0.230 0.000 0.969 217 D CA 0.900 54.802 54.000 -0.163 0.000 0.842 217 D CB 0.151 40.863 40.800 -0.146 0.000 0.957 217 D HN 0.178 nan 8.370 nan 0.000 0.484 218 K N 0.368 120.594 120.400 -0.290 0.000 2.417 218 K HA 0.179 4.489 4.320 -0.018 0.000 0.196 218 K C 0.903 177.350 176.600 -0.255 0.000 1.023 218 K CA 0.047 56.112 56.287 -0.370 0.000 1.122 218 K CB 0.651 32.678 32.500 -0.787 0.000 0.850 218 K HN -0.078 nan 8.250 nan 0.000 0.521 219 R N 1.227 121.590 120.500 -0.230 0.000 2.642 219 R HA 0.113 4.442 4.340 -0.018 0.000 0.435 219 R C -0.563 175.572 176.300 -0.275 0.000 1.046 219 R CA -0.264 55.724 56.100 -0.188 0.000 1.103 219 R CB 0.635 30.961 30.300 0.044 0.000 1.425 219 R HN 0.092 nan 8.270 nan 0.000 0.586 220 R N -0.643 119.561 120.500 -0.494 0.000 2.670 220 R HA 0.491 4.820 4.340 -0.018 0.000 0.289 220 R C -1.361 174.545 176.300 -0.656 0.000 0.965 220 R CA -0.612 55.252 56.100 -0.393 0.000 0.899 220 R CB 1.342 31.495 30.300 -0.245 0.000 1.173 220 R HN -0.079 nan 8.270 nan 0.000 0.456 221 Y N 1.639 121.821 120.300 -0.197 0.000 2.504 221 Y HA 0.382 4.923 4.550 -0.014 0.000 0.344 221 Y C -0.694 175.078 175.900 -0.214 0.000 1.023 221 Y CA -1.565 56.288 58.100 -0.412 0.000 1.020 221 Y CB 1.979 40.456 38.460 0.030 0.000 1.282 221 Y HN 0.468 nan 8.280 nan 0.000 0.454 222 F N 2.312 122.493 119.950 0.384 0.000 2.443 222 F HA 0.350 4.872 4.527 -0.009 0.000 0.353 222 F C 0.589 176.571 175.800 0.303 0.000 1.101 222 F CA -0.952 57.201 58.000 0.256 0.000 1.226 222 F CB -0.026 39.080 39.000 0.177 0.000 1.140 222 F HN 0.503 nan 8.300 nan 0.000 0.557 223 I N 1.093 121.922 120.570 0.432 0.000 4.809 223 I HA 0.181 4.341 4.170 -0.018 0.000 0.209 223 I C 0.715 176.972 176.117 0.234 0.000 0.969 223 I CA 0.110 61.628 61.300 0.364 0.000 1.498 223 I CB 0.200 38.355 38.000 0.257 0.000 1.359 223 I HN 0.793 nan 8.210 nan 0.000 0.433 283 S N 0.122 115.868 115.700 0.077 0.000 2.627 283 S HA 0.733 5.193 4.470 -0.018 0.000 0.283 283 S C -1.247 173.333 174.600 -0.033 0.000 1.127 283 S CA -0.682 57.544 58.200 0.043 0.000 0.863 283 S CB 1.940 65.140 63.200 -0.000 0.000 1.121 283 S HN 0.537 nan 8.310 nan 0.000 0.479 284 V N -1.161 118.699 119.914 -0.089 0.000 2.841 284 V HA 0.911 5.021 4.120 -0.018 0.000 0.310 284 V C -0.687 175.266 176.094 -0.235 0.000 1.090 284 V CA -0.788 61.377 62.300 -0.225 0.000 0.930 284 V CB 1.405 32.993 31.823 -0.392 0.000 1.014 284 V HN 0.683 nan 8.190 nan 0.000 0.425 285 V N 5.022 124.768 119.914 -0.279 0.000 2.513 285 V HA 0.735 4.844 4.120 -0.018 0.000 0.299 285 V C -0.994 174.940 176.094 -0.265 0.000 1.035 285 V CA -0.420 61.779 62.300 -0.168 0.000 0.889 285 V CB 1.548 33.300 31.823 -0.117 0.000 0.988 285 V HN 0.754 nan 8.190 nan 0.000 0.440 286 F N 4.448 124.325 119.950 -0.123 0.000 2.422 286 F HA 0.740 5.257 4.527 -0.017 0.000 0.333 286 F C 1.152 176.942 175.800 -0.016 0.000 1.095 286 F CA 0.154 58.120 58.000 -0.056 0.000 1.038 286 F CB 1.473 40.466 39.000 -0.012 0.000 1.156 286 F HN 0.668 nan 8.300 nan 0.000 0.483 287 G N 0.304 109.188 108.800 0.141 0.000 2.447 287 G HA2 0.328 4.278 3.960 -0.018 0.000 0.269 287 G HA3 0.328 4.278 3.960 -0.018 0.000 0.269 287 G C 0.604 175.576 174.900 0.121 0.000 1.455 287 G CA 0.251 45.408 45.100 0.094 0.000 1.061 287 G HN 0.676 nan 8.290 nan 0.000 0.545 288 T N -2.163 112.437 114.554 0.076 0.000 2.985 288 T HA 0.242 4.581 4.350 -0.018 0.000 0.254 288 T C 1.418 176.146 174.700 0.047 0.000 1.021 288 T CA 0.578 62.713 62.100 0.059 0.000 0.957 288 T CB -0.151 68.730 68.868 0.022 0.000 1.047 288 T HN 0.772 nan 8.240 nan 0.000 0.511 289 S N 1.284 117.011 115.700 0.045 0.000 2.584 289 S HA 0.563 5.022 4.470 -0.018 0.000 0.270 289 S C 1.787 176.413 174.600 0.043 0.000 1.346 289 S CA -0.194 58.024 58.200 0.030 0.000 1.018 289 S CB 0.915 64.127 63.200 0.021 0.000 0.899 289 S HN 0.399 nan 8.310 nan 0.000 0.542 290 A N 1.066 123.899 122.820 0.022 0.000 2.019 290 A HA -0.084 4.225 4.320 -0.018 0.000 0.219 290 A C 2.229 179.823 177.584 0.016 0.000 1.164 290 A CA 1.767 53.815 52.037 0.018 0.000 0.644 290 A CB -1.092 17.903 19.000 -0.009 0.000 0.805 290 A HN 0.901 nan 8.150 nan 0.000 0.449 291 Q N 0.033 119.844 119.800 0.018 0.000 2.050 291 Q HA -0.170 4.159 4.340 -0.018 0.000 0.202 291 Q C 1.954 177.991 176.000 0.063 0.000 0.980 291 Q CA 2.037 57.855 55.803 0.026 0.000 0.840 291 Q CB -0.173 28.578 28.738 0.022 0.000 0.898 291 Q HN 0.663 nan 8.270 nan 0.000 0.424 292 E N -0.757 119.498 120.200 0.092 0.000 2.072 292 E HA -0.107 4.232 4.350 -0.018 0.000 0.190 292 E C 2.121 178.839 176.600 0.197 0.000 0.982 292 E CA 1.111 57.617 56.400 0.177 0.000 0.803 292 E CB -0.246 29.562 29.700 0.180 0.000 0.755 292 E HN 0.225 nan 8.360 nan 0.000 0.453 293 V N 1.351 121.343 119.914 0.130 0.000 2.282 293 V HA -0.249 3.861 4.120 -0.018 0.000 0.249 293 V C 2.571 178.641 176.094 -0.039 0.000 1.057 293 V CA 1.526 63.879 62.300 0.088 0.000 1.032 293 V CB -0.510 31.368 31.823 0.091 0.000 0.645 293 V HN 0.076 nan 8.190 nan 0.000 0.447 294 V N -0.683 119.207 119.914 -0.040 0.000 2.427 294 V HA -0.249 3.861 4.120 -0.018 0.000 0.248 294 V C 2.430 178.511 176.094 -0.021 0.000 1.051 294 V CA 1.915 64.162 62.300 -0.088 0.000 1.048 294 V CB -0.617 31.171 31.823 -0.058 0.000 0.666 294 V HN 0.537 nan 8.190 nan 0.000 0.456 295 K N -0.185 120.269 120.400 0.091 0.000 2.152 295 K HA -0.263 4.046 4.320 -0.018 0.000 0.206 295 K C 2.150 178.925 176.600 0.292 0.000 1.048 295 K CA 1.829 58.245 56.287 0.215 0.000 0.933 295 K CB -0.121 32.551 32.500 0.288 0.000 0.721 295 K HN 0.636 nan 8.250 nan 0.000 0.447 296 E N 1.106 121.323 120.200 0.028 0.000 2.152 296 E HA -0.144 4.195 4.350 -0.018 0.000 0.192 296 E C 1.821 178.318 176.600 -0.172 0.000 0.983 296 E CA 0.764 56.812 56.400 -0.588 0.000 0.818 296 E CB 0.046 29.298 29.700 -0.747 0.000 0.758 296 E HN 0.262 nan 8.360 nan 0.000 0.467 297 I N 0.264 120.720 120.570 -0.191 0.000 2.406 297 I HA -0.136 4.024 4.170 -0.018 0.000 0.249 297 I C 2.542 178.581 176.117 -0.132 0.000 1.122 297 I CA 0.676 61.814 61.300 -0.269 0.000 1.431 297 I CB -0.203 37.507 38.000 -0.483 0.000 1.087 297 I HN 0.018 nan 8.210 nan 0.000 0.424 298 R N -0.103 120.369 120.500 -0.046 0.000 2.237 298 R HA -0.128 4.202 4.340 -0.018 0.000 0.219 298 R C 2.045 178.389 176.300 0.073 0.000 1.080 298 R CA 1.166 57.265 56.100 -0.002 0.000 0.995 298 R CB -0.097 30.225 30.300 0.037 0.000 0.875 298 R HN 0.311 nan 8.270 nan 0.000 0.462 299 F N 0.684 120.629 119.950 -0.008 0.000 2.243 299 F HA 0.060 4.579 4.527 -0.014 0.000 0.287 299 F C 2.077 177.865 175.800 -0.021 0.000 1.067 299 F CA 0.773 58.805 58.000 0.054 0.000 1.304 299 F CB 0.048 39.179 39.000 0.217 0.000 1.087 299 F HN -0.283 nan 8.300 nan 0.000 0.513 300 R N 0.593 121.049 120.500 -0.074 0.000 2.117 300 R HA -0.184 4.145 4.340 -0.018 0.000 0.243 300 R C 2.227 178.374 176.300 -0.255 0.000 1.143 300 R CA 2.113 58.074 56.100 -0.233 0.000 0.968 300 R CB -0.688 29.525 30.300 -0.145 0.000 0.863 300 R HN 0.399 nan 8.270 nan 0.000 0.444 301 I N 0.301 120.756 120.570 -0.192 0.000 2.163 301 I HA -0.264 3.896 4.170 -0.018 0.000 0.240 301 I C 2.532 178.541 176.117 -0.180 0.000 1.081 301 I CA 1.304 62.504 61.300 -0.166 0.000 1.353 301 I CB -0.379 37.532 38.000 -0.148 0.000 1.054 301 I HN 0.169 nan 8.210 nan 0.000 0.407 302 E N 1.587 121.668 120.200 -0.198 0.000 2.055 302 E HA -0.290 4.049 4.350 -0.018 0.000 0.209 302 E C 1.501 177.969 176.600 -0.220 0.000 1.036 302 E CA 1.695 57.984 56.400 -0.185 0.000 0.849 302 E CB -0.268 29.317 29.700 -0.192 0.000 0.767 302 E HN 0.386 nan 8.360 nan 0.000 0.461 303 Q N 0.050 119.624 119.800 -0.377 0.000 2.516 303 Q HA 0.020 4.349 4.340 -0.018 0.000 0.245 303 Q C 0.204 176.082 176.000 -0.202 0.000 0.958 303 Q CA 0.472 56.092 55.803 -0.306 0.000 0.959 303 Q CB 0.021 28.481 28.738 -0.463 0.000 1.403 303 Q HN 0.246 nan 8.270 nan 0.000 0.405 304 K N -0.714 119.595 120.400 -0.152 0.000 2.598 304 K HA -0.003 4.307 4.320 -0.018 0.000 0.169 304 K C 0.340 176.891 176.600 -0.081 0.000 1.370 304 K CA 0.710 56.931 56.287 -0.110 0.000 1.121 304 K CB 0.654 33.086 32.500 -0.114 0.000 1.178 304 K HN 0.262 nan 8.250 nan 0.000 0.536 305 T N -5.421 109.088 114.554 -0.076 0.000 3.285 305 T HA 0.050 4.389 4.350 -0.018 0.000 0.263 305 T C 0.658 175.336 174.700 -0.037 0.000 0.836 305 T CA 0.594 62.666 62.100 -0.046 0.000 0.849 305 T CB 0.454 69.309 68.868 -0.022 0.000 1.252 305 T HN -0.047 nan 8.240 nan 0.000 0.617 306 T N 1.539 116.063 114.554 -0.049 0.000 6.445 306 T HA -0.133 4.206 4.350 -0.018 0.000 0.280 306 T C 0.066 174.758 174.700 -0.013 0.000 2.174 306 T CA 1.112 63.191 62.100 -0.034 0.000 3.648 306 T CB -1.908 66.945 68.868 -0.025 0.000 1.091 306 T HN 0.614 nan 8.240 nan 0.000 1.002 307 L N 2.302 123.525 121.223 -0.001 0.000 2.418 307 L HA 0.597 4.926 4.340 -0.018 0.000 0.265 307 L C 1.110 177.985 176.870 0.009 0.000 1.143 307 L CA -0.348 54.513 54.840 0.034 0.000 0.809 307 L CB 0.821 42.935 42.059 0.092 0.000 1.124 307 L HN 0.363 nan 8.230 nan 0.000 0.456 308 T N -0.921 113.650 114.554 0.028 0.000 2.924 308 T HA 0.875 5.215 4.350 -0.018 0.000 0.291 308 T C -0.648 174.051 174.700 -0.003 0.000 1.045 308 T CA -0.841 61.263 62.100 0.006 0.000 1.015 308 T CB 2.273 71.151 68.868 0.017 0.000 1.103 308 T HN 0.798 nan 8.240 nan 0.000 0.496 309 A N 1.167 123.968 122.820 -0.031 0.000 2.547 309 A HA 0.733 5.042 4.320 -0.018 0.000 0.297 309 A C -0.190 177.367 177.584 -0.046 0.000 1.056 309 A CA -0.918 51.085 52.037 -0.056 0.000 0.688 309 A CB 1.424 20.342 19.000 -0.137 0.000 1.282 309 A HN 0.857 nan 8.150 nan 0.000 0.400 310 S N -0.045 115.638 115.700 -0.029 0.000 2.669 310 S HA 0.854 5.314 4.470 -0.018 0.000 0.270 310 S C 0.238 174.822 174.600 -0.027 0.000 1.225 310 S CA 0.143 58.340 58.200 -0.006 0.000 0.991 310 S CB 1.487 64.704 63.200 0.029 0.000 0.987 310 S HN 1.986 nan 8.310 nan 0.000 0.552 311 A N 0.086 122.911 122.820 0.009 0.000 2.604 311 A HA 0.776 5.086 4.320 -0.018 0.000 0.295 311 A C -0.433 177.189 177.584 0.063 0.000 1.067 311 A CA -0.449 51.592 52.037 0.007 0.000 0.683 311 A CB 1.289 20.261 19.000 -0.047 0.000 1.281 311 A HN 1.007 nan 8.150 nan 0.000 0.407 312 G N -0.078 108.778 108.800 0.093 0.000 2.482 312 G HA2 0.655 4.605 3.960 -0.018 0.000 0.317 312 G HA3 0.655 4.605 3.960 -0.018 0.000 0.317 312 G C -1.019 173.885 174.900 0.007 0.000 1.241 312 G CA -0.593 44.545 45.100 0.063 0.000 0.967 312 G HN 0.778 nan 8.290 nan 0.000 0.482 313 I N 1.211 121.727 120.570 -0.090 0.000 2.476 313 I HA 0.612 4.771 4.170 -0.018 0.000 0.281 313 I C 0.100 176.106 176.117 -0.185 0.000 1.040 313 I CA -0.665 60.570 61.300 -0.108 0.000 1.094 313 I CB 1.726 39.662 38.000 -0.107 0.000 1.219 313 I HN 0.619 nan 8.210 nan 0.000 0.450 314 A N 6.572 129.307 122.820 -0.143 0.000 2.527 314 A HA 0.817 5.127 4.320 -0.018 0.000 0.293 314 A C -2.475 175.037 177.584 -0.121 0.000 1.117 314 A CA -1.584 50.349 52.037 -0.175 0.000 0.723 314 A CB 1.608 20.494 19.000 -0.191 0.000 1.313 314 A HN 0.430 nan 8.150 nan 0.000 0.411 315 P HA -0.053 nan 4.420 nan 0.000 0.225 315 P C -0.252 176.995 177.300 -0.088 0.000 1.148 315 P CA 1.699 64.745 63.100 -0.091 0.000 0.779 315 P CB 0.012 31.660 31.700 -0.086 0.000 0.780 316 N N -4.587 114.051 118.700 -0.102 0.000 2.416 316 N HA 0.146 4.876 4.740 -0.018 0.000 0.276 316 N C 0.426 175.847 175.510 -0.148 0.000 1.261 316 N CA -0.725 52.254 53.050 -0.118 0.000 0.790 316 N CB 0.001 38.418 38.487 -0.116 0.000 1.554 316 N HN -0.426 nan 8.380 nan 0.000 0.481 317 T N -0.439 113.983 114.554 -0.218 0.000 2.977 317 T HA -0.125 4.214 4.350 -0.018 0.000 0.271 317 T C 1.318 175.857 174.700 -0.267 0.000 1.105 317 T CA 1.128 63.012 62.100 -0.359 0.000 1.116 317 T CB -0.381 68.121 68.868 -0.609 0.000 0.878 317 T HN 0.542 nan 8.240 nan 0.000 0.509 318 M N -0.014 119.479 119.600 -0.178 0.000 2.132 318 M HA -0.002 4.467 4.480 -0.018 0.000 0.263 318 M C 1.472 177.734 176.300 -0.063 0.000 1.065 318 M CA 1.475 56.703 55.300 -0.120 0.000 1.122 318 M CB -0.346 32.179 32.600 -0.125 0.000 1.365 318 M HN 0.311 nan 8.290 nan 0.000 0.411 319 L N 0.153 121.345 121.223 -0.051 0.000 2.270 319 L HA 0.109 4.438 4.340 -0.018 0.000 0.210 319 L C 2.739 179.597 176.870 -0.020 0.000 1.104 319 L CA 1.370 56.213 54.840 0.004 0.000 0.804 319 L CB -1.757 40.282 42.059 -0.032 0.000 0.937 319 L HN 0.254 nan 8.230 nan 0.000 0.450 320 A N 0.037 122.832 122.820 -0.042 0.000 1.883 320 A HA -0.270 4.039 4.320 -0.018 0.000 0.217 320 A C 2.368 179.951 177.584 -0.002 0.000 1.186 320 A CA 2.049 54.097 52.037 0.017 0.000 0.624 320 A CB -0.481 18.578 19.000 0.099 0.000 0.822 320 A HN 0.292 nan 8.150 nan 0.000 0.444 321 K N -0.219 120.111 120.400 -0.117 0.000 2.147 321 K HA -0.047 4.262 4.320 -0.018 0.000 0.205 321 K C 1.551 178.079 176.600 -0.121 0.000 1.049 321 K CA 1.858 57.919 56.287 -0.377 0.000 0.936 321 K CB -0.598 31.769 32.500 -0.223 0.000 0.722 321 K HN 0.213 nan 8.250 nan 0.000 0.446 322 V N -0.472 119.449 119.914 0.011 0.000 2.446 322 V HA -0.185 3.924 4.120 -0.018 0.000 0.244 322 V C 2.299 178.502 176.094 0.181 0.000 1.039 322 V CA 1.425 63.789 62.300 0.108 0.000 1.045 322 V CB -0.231 31.696 31.823 0.174 0.000 0.681 322 V HN 0.440 nan 8.190 nan 0.000 0.459 323 C N 0.727 120.125 119.300 0.163 0.000 2.422 323 C HA -0.120 4.329 4.460 -0.018 0.000 0.279 323 C C 3.253 178.360 174.990 0.195 0.000 1.305 323 C CA 1.434 60.562 59.018 0.183 0.000 1.757 323 C CB -1.013 26.714 27.740 -0.022 0.000 1.962 323 C HN 0.774 nan 8.230 nan 0.000 0.499 324 S N 0.959 116.769 115.700 0.184 0.000 2.399 324 S HA -0.176 4.283 4.470 -0.018 0.000 0.231 324 S C 1.079 175.775 174.600 0.160 0.000 1.022 324 S CA 2.061 60.381 58.200 0.201 0.000 0.983 324 S CB -0.488 62.933 63.200 0.369 0.000 0.803 324 S HN 0.593 nan 8.310 nan 0.000 0.480 325 D N 1.308 121.802 120.400 0.155 0.000 2.289 325 D HA 0.117 4.746 4.640 -0.018 0.000 0.207 325 D C 1.760 178.125 176.300 0.107 0.000 0.966 325 D CA 0.671 54.744 54.000 0.122 0.000 0.868 325 D CB -0.184 40.682 40.800 0.109 0.000 0.943 325 D HN 0.504 nan 8.370 nan 0.000 0.514 326 K N 0.495 120.981 120.400 0.143 0.000 2.113 326 K HA -0.104 4.206 4.320 -0.018 0.000 0.208 326 K C 0.330 176.945 176.600 0.026 0.000 1.047 326 K CA 1.163 57.511 56.287 0.100 0.000 0.928 326 K CB 0.140 32.741 32.500 0.168 0.000 0.716 326 K HN -0.072 nan 8.250 nan 0.000 0.446 327 N N 0.455 119.184 118.700 0.048 0.000 2.598 327 N HA 0.104 4.833 4.740 -0.018 0.000 0.309 327 N C -1.539 173.978 175.510 0.012 0.000 1.645 327 N CA -0.131 52.926 53.050 0.012 0.000 0.936 327 N CB 0.966 39.463 38.487 0.017 0.000 1.323 327 N HN 0.159 nan 8.380 nan 0.000 0.497 328 K N 0.868 121.277 120.400 0.015 0.000 2.098 328 K HA 0.515 4.824 4.320 -0.018 0.000 0.261 328 K C -2.329 174.232 176.600 -0.064 0.000 0.987 328 K CA -1.370 54.918 56.287 0.002 0.000 0.916 328 K CB 0.975 33.506 32.500 0.052 0.000 1.039 328 K HN -0.060 nan 8.250 nan 0.000 0.455 329 P HA 0.113 nan 4.420 nan 0.000 0.278 329 P C -1.309 175.946 177.300 -0.075 0.000 1.266 329 P CA -0.540 62.482 63.100 -0.129 0.000 0.807 329 P CB 0.427 31.921 31.700 -0.343 0.000 1.094 330 N N 0.143 118.823 118.700 -0.032 0.000 2.637 330 N HA -0.163 4.567 4.740 -0.018 0.000 0.287 330 N C -0.319 175.189 175.510 -0.004 0.000 1.130 330 N CA 1.484 54.527 53.050 -0.012 0.000 0.764 330 N CB -1.191 37.288 38.487 -0.013 0.000 0.935 330 N HN 0.764 nan 8.380 nan 0.000 0.558 331 G N 0.611 109.416 108.800 0.008 0.000 2.489 331 G HA2 0.604 4.554 3.960 -0.018 0.000 0.305 331 G HA3 0.604 4.554 3.960 -0.018 0.000 0.305 331 G C -1.748 173.177 174.900 0.040 0.000 1.311 331 G CA -0.008 45.105 45.100 0.022 0.000 0.813 331 G HN 0.639 nan 8.290 nan 0.000 0.480 332 Q N -1.911 117.928 119.800 0.065 0.000 2.687 332 Q HA 0.686 5.015 4.340 -0.018 0.000 0.295 332 Q C -2.263 173.846 176.000 0.181 0.000 0.920 332 Q CA -1.135 54.725 55.803 0.095 0.000 0.766 332 Q CB 2.571 31.346 28.738 0.061 0.000 1.467 332 Q HN 1.042 nan 8.270 nan 0.000 0.415 333 Y N 0.265 120.559 120.300 -0.009 0.000 2.521 333 Y HA 0.449 4.988 4.550 -0.018 0.000 0.332 333 Y C -1.897 173.963 175.900 -0.066 0.000 1.121 333 Y CA -0.488 57.595 58.100 -0.028 0.000 1.037 333 Y CB 2.357 40.809 38.460 -0.013 0.000 1.330 333 Y HN 0.907 nan 8.280 nan 0.000 0.452 334 Q N 4.800 124.221 119.800 -0.631 0.000 2.433 334 Q HA 0.730 5.059 4.340 -0.018 0.000 0.279 334 Q C -1.866 173.608 176.000 -0.876 0.000 1.105 334 Q CA -0.985 54.449 55.803 -0.614 0.000 0.815 334 Q CB 2.308 30.886 28.738 -0.268 0.000 1.403 334 Q HN 0.797 nan 8.270 nan 0.000 0.435 335 I N 3.652 123.852 120.570 -0.617 0.000 2.411 335 I HA 0.256 4.416 4.170 -0.018 0.000 0.284 335 I C 0.014 175.957 176.117 -0.290 0.000 1.012 335 I CA -0.549 60.438 61.300 -0.522 0.000 1.119 335 I CB 1.327 38.977 38.000 -0.584 0.000 1.261 335 I HN 0.577 nan 8.210 nan 0.000 0.448 336 L N 7.059 128.161 121.223 -0.201 0.000 2.456 336 L HA 0.032 4.361 4.340 -0.018 0.000 0.266 336 L C -1.278 175.525 176.870 -0.112 0.000 1.258 336 L CA -0.791 53.972 54.840 -0.128 0.000 0.823 336 L CB -0.045 41.963 42.059 -0.085 0.000 1.100 336 L HN 0.372 nan 8.230 nan 0.000 0.531 337 P HA -0.062 nan 4.420 nan 0.000 0.225 337 P C -0.418 176.848 177.300 -0.056 0.000 1.156 337 P CA 0.337 63.395 63.100 -0.069 0.000 0.787 337 P CB -0.031 31.636 31.700 -0.056 0.000 0.802 338 N N 0.102 118.773 118.700 -0.049 0.000 2.344 338 N HA -0.100 4.629 4.740 -0.018 0.000 0.236 338 N C 1.147 176.634 175.510 -0.038 0.000 1.279 338 N CA 0.295 53.323 53.050 -0.037 0.000 0.882 338 N CB 0.467 38.937 38.487 -0.029 0.000 1.110 338 N HN -0.108 nan 8.380 nan 0.000 0.436 339 R N 0.315 120.796 120.500 -0.032 0.000 2.096 339 R HA -0.199 4.131 4.340 -0.018 0.000 0.229 339 R C 1.668 177.953 176.300 -0.026 0.000 1.134 339 R CA 1.601 57.681 56.100 -0.033 0.000 0.917 339 R CB -0.357 29.924 30.300 -0.032 0.000 0.832 339 R HN 0.619 nan 8.270 nan 0.000 0.430 340 Q N -0.016 119.772 119.800 -0.019 0.000 2.188 340 Q HA -0.315 4.015 4.340 -0.018 0.000 0.217 340 Q C 2.007 178.010 176.000 0.005 0.000 1.018 340 Q CA 2.375 58.173 55.803 -0.008 0.000 0.910 340 Q CB -0.762 27.974 28.738 -0.004 0.000 0.979 340 Q HN 0.569 nan 8.270 nan 0.000 0.413 341 A N 0.006 122.823 122.820 -0.005 0.000 1.851 341 A HA -0.180 4.130 4.320 -0.018 0.000 0.216 341 A C 2.428 180.029 177.584 0.029 0.000 1.195 341 A CA 2.131 54.167 52.037 -0.001 0.000 0.622 341 A CB -0.920 18.047 19.000 -0.055 0.000 0.831 341 A HN 0.239 nan 8.150 nan 0.000 0.444 342 V N -0.027 119.886 119.914 -0.002 0.000 2.282 342 V HA -0.359 3.750 4.120 -0.018 0.000 0.249 342 V C 2.697 178.839 176.094 0.079 0.000 1.057 342 V CA 2.239 64.556 62.300 0.029 0.000 1.032 342 V CB -0.860 30.953 31.823 -0.017 0.000 0.645 342 V HN 0.505 nan 8.190 nan 0.000 0.447 343 M N -0.254 119.362 119.600 0.028 0.000 2.081 343 M HA -0.104 4.366 4.480 -0.018 0.000 0.261 343 M C 2.106 178.431 176.300 0.041 0.000 1.075 343 M CA 1.601 56.904 55.300 0.005 0.000 1.133 343 M CB -1.494 31.086 32.600 -0.034 0.000 1.330 343 M HN 0.342 nan 8.290 nan 0.000 0.414 344 D N -0.195 120.239 120.400 0.057 0.000 2.228 344 D HA -0.183 4.446 4.640 -0.018 0.000 0.203 344 D C 1.769 178.149 176.300 0.134 0.000 0.988 344 D CA 1.014 55.059 54.000 0.074 0.000 0.864 344 D CB -0.279 40.565 40.800 0.074 0.000 0.928 344 D HN 0.243 nan 8.370 nan 0.000 0.469 345 F N 1.919 121.871 119.950 0.004 0.000 2.037 345 F HA -0.063 4.453 4.527 -0.018 0.000 0.291 345 F C 2.270 178.079 175.800 0.015 0.000 1.137 345 F CA 0.956 58.972 58.000 0.026 0.000 1.178 345 F CB -0.591 38.420 39.000 0.018 0.000 0.995 345 F HN -0.114 nan 8.300 nan 0.000 0.472 346 I N -0.884 119.640 120.570 -0.077 0.000 2.756 346 I HA -0.163 3.997 4.170 -0.018 0.000 0.262 346 I C 2.243 178.282 176.117 -0.129 0.000 1.225 346 I CA 1.229 62.411 61.300 -0.196 0.000 1.472 346 I CB -1.028 36.930 38.000 -0.069 0.000 1.094 346 I HN 0.237 nan 8.210 nan 0.000 0.454 347 K N 1.618 121.977 120.400 -0.068 0.000 2.148 347 K HA -0.261 4.048 4.320 -0.018 0.000 0.213 347 K C 0.509 177.081 176.600 -0.046 0.000 1.050 347 K CA 2.461 58.724 56.287 -0.040 0.000 0.932 347 K CB -0.067 32.424 32.500 -0.015 0.000 0.717 347 K HN 0.500 nan 8.250 nan 0.000 0.462 348 D N 0.056 120.408 120.400 -0.079 0.000 2.740 348 D HA 0.078 4.707 4.640 -0.018 0.000 0.301 348 D C -0.843 175.394 176.300 -0.105 0.000 1.408 348 D CA -0.222 53.737 54.000 -0.068 0.000 0.808 348 D CB 0.373 41.145 40.800 -0.046 0.000 1.128 348 D HN 0.205 nan 8.370 nan 0.000 0.465 349 L N 1.641 122.770 121.223 -0.156 0.000 2.313 349 L HA 0.367 4.697 4.340 -0.018 0.000 0.282 349 L C -2.467 174.334 176.870 -0.115 0.000 1.092 349 L CA -1.295 53.428 54.840 -0.195 0.000 0.831 349 L CB 0.906 42.764 42.059 -0.335 0.000 1.159 349 L HN -0.346 nan 8.230 nan 0.000 0.442 350 P HA -0.064 nan 4.420 nan 0.000 0.258 350 P C 0.665 177.937 177.300 -0.048 0.000 1.187 350 P CA 0.198 63.267 63.100 -0.051 0.000 0.767 350 P CB 0.548 32.224 31.700 -0.041 0.000 0.770 351 I N 4.330 124.880 120.570 -0.034 0.000 2.300 351 I HA -0.277 3.883 4.170 -0.018 0.000 0.252 351 I C 2.238 178.330 176.117 -0.041 0.000 1.119 351 I CA 1.752 63.028 61.300 -0.040 0.000 1.384 351 I CB -0.262 37.725 38.000 -0.022 0.000 1.062 351 I HN 0.251 nan 8.210 nan 0.000 0.426 352 R N 0.865 121.350 120.500 -0.025 0.000 2.092 352 R HA -0.122 4.207 4.340 -0.018 0.000 0.231 352 R C 2.072 178.364 176.300 -0.013 0.000 1.119 352 R CA 1.425 57.515 56.100 -0.017 0.000 0.970 352 R CB -0.454 29.842 30.300 -0.006 0.000 0.864 352 R HN 0.108 nan 8.270 nan 0.000 0.440 353 K N 0.381 120.771 120.400 -0.017 0.000 2.189 353 K HA -0.087 4.222 4.320 -0.018 0.000 0.207 353 K C 0.294 176.893 176.600 -0.002 0.000 1.046 353 K CA 0.981 57.263 56.287 -0.008 0.000 0.928 353 K CB -0.783 31.705 32.500 -0.020 0.000 0.720 353 K HN 0.139 nan 8.250 nan 0.000 0.458 354 V N 2.668 122.573 119.914 -0.016 0.000 2.814 354 V HA -0.108 4.002 4.120 -0.018 0.000 0.307 354 V C 1.305 177.409 176.094 0.017 0.000 1.089 354 V CA 0.488 62.781 62.300 -0.011 0.000 1.212 354 V CB 0.876 32.674 31.823 -0.042 0.000 0.912 354 V HN 0.343 nan 8.190 nan 0.000 0.497 355 S N 2.455 118.170 115.700 0.024 0.000 3.110 355 S HA 0.155 4.615 4.470 -0.018 0.000 0.253 355 S C 1.062 175.712 174.600 0.084 0.000 1.074 355 S CA 0.232 58.458 58.200 0.044 0.000 1.201 355 S CB -0.292 62.929 63.200 0.036 0.000 0.889 355 S HN 1.199 nan 8.310 nan 0.000 0.490 356 G N 0.107 108.969 108.800 0.103 0.000 3.293 356 G HA2 0.208 4.157 3.960 -0.018 0.000 0.157 356 G HA3 0.208 4.157 3.960 -0.018 0.000 0.157 356 G C -0.116 174.812 174.900 0.046 0.000 1.298 356 G CA -0.409 44.772 45.100 0.135 0.000 0.831 356 G HN 0.438 nan 8.290 nan 0.000 0.902 357 I N 2.885 123.481 120.570 0.042 0.000 2.325 357 I HA 0.557 4.717 4.170 -0.018 0.000 0.291 357 I C 1.042 177.148 176.117 -0.018 0.000 1.019 357 I CA -0.973 60.314 61.300 -0.022 0.000 1.302 357 I CB 0.380 38.354 38.000 -0.043 0.000 1.401 357 I HN 0.044 nan 8.210 nan 0.000 0.485 358 G N 5.139 113.923 108.800 -0.027 0.000 2.857 358 G HA2 0.300 4.250 3.960 -0.018 0.000 0.217 358 G HA3 0.300 4.250 3.960 -0.018 0.000 0.217 358 G C 0.761 175.658 174.900 -0.006 0.000 1.357 358 G CA -0.364 44.728 45.100 -0.013 0.000 1.033 358 G HN 0.590 nan 8.290 nan 0.000 0.571 359 K N -1.136 119.264 120.400 -0.000 0.000 2.097 359 K HA -0.088 4.222 4.320 -0.018 0.000 0.206 359 K C 2.257 178.863 176.600 0.010 0.000 1.049 359 K CA 1.715 58.005 56.287 0.006 0.000 0.933 359 K CB -0.251 32.252 32.500 0.006 0.000 0.717 359 K HN 0.203 nan 8.250 nan 0.000 0.442 360 V N 0.530 120.449 119.914 0.008 0.000 2.302 360 V HA -0.156 3.954 4.120 -0.018 0.000 0.243 360 V C 2.187 178.299 176.094 0.030 0.000 1.036 360 V CA 2.117 64.429 62.300 0.020 0.000 1.020 360 V CB -0.721 31.112 31.823 0.017 0.000 0.657 360 V HN 0.372 nan 8.190 nan 0.000 0.453 361 T N 0.088 114.648 114.554 0.010 0.000 2.803 361 T HA -0.260 4.079 4.350 -0.018 0.000 0.269 361 T C 1.835 176.553 174.700 0.031 0.000 1.052 361 T CA 2.018 64.123 62.100 0.007 0.000 1.136 361 T CB -0.203 68.632 68.868 -0.054 0.000 0.864 361 T HN 0.734 nan 8.240 nan 0.000 0.467 362 E N 1.021 121.232 120.200 0.019 0.000 2.047 362 E HA -0.150 4.189 4.350 -0.018 0.000 0.191 362 E C 2.250 178.879 176.600 0.048 0.000 0.987 362 E CA 1.142 57.559 56.400 0.028 0.000 0.799 362 E CB -0.082 29.627 29.700 0.015 0.000 0.752 362 E HN 0.395 nan 8.360 nan 0.000 0.449 363 K N 0.303 120.731 120.400 0.046 0.000 1.984 363 K HA -0.163 4.146 4.320 -0.018 0.000 0.209 363 K C 2.363 179.010 176.600 0.079 0.000 1.046 363 K CA 1.565 57.883 56.287 0.052 0.000 0.934 363 K CB -0.256 32.269 32.500 0.041 0.000 0.717 363 K HN 0.209 nan 8.250 nan 0.000 0.438 364 M N 0.894 120.551 119.600 0.096 0.000 2.192 364 M HA -0.225 4.244 4.480 -0.018 0.000 0.259 364 M C 1.704 178.125 176.300 0.202 0.000 1.071 364 M CA 1.558 56.948 55.300 0.149 0.000 1.082 364 M CB 0.036 32.741 32.600 0.176 0.000 1.373 364 M HN 0.257 nan 8.290 nan 0.000 0.408 365 L N -0.886 120.447 121.223 0.184 0.000 2.249 365 L HA -0.106 4.223 4.340 -0.018 0.000 0.207 365 L C 2.278 179.239 176.870 0.151 0.000 1.090 365 L CA 0.759 55.731 54.840 0.219 0.000 0.802 365 L CB -0.425 41.763 42.059 0.215 0.000 0.947 365 L HN 0.264 nan 8.230 nan 0.000 0.453 366 K N 0.819 121.281 120.400 0.105 0.000 2.442 366 K HA -0.094 4.215 4.320 -0.018 0.000 0.198 366 K C 1.959 178.601 176.600 0.070 0.000 1.042 366 K CA 0.899 57.232 56.287 0.076 0.000 0.958 366 K CB 0.092 32.625 32.500 0.055 0.000 0.766 366 K HN 0.238 nan 8.250 nan 0.000 0.474 367 A N 0.602 123.471 122.820 0.082 0.000 1.933 367 A HA -0.088 4.221 4.320 -0.018 0.000 0.218 367 A C 1.621 179.240 177.584 0.059 0.000 1.175 367 A CA 1.166 53.243 52.037 0.066 0.000 0.628 367 A CB -0.267 18.777 19.000 0.074 0.000 0.814 367 A HN 0.294 nan 8.150 nan 0.000 0.444 368 L N -1.138 120.133 121.223 0.079 0.000 2.592 368 L HA 0.341 4.670 4.340 -0.018 0.000 0.227 368 L C 1.597 178.501 176.870 0.057 0.000 1.127 368 L CA 0.972 55.849 54.840 0.061 0.000 0.884 368 L CB -0.263 41.843 42.059 0.079 0.000 1.065 368 L HN 0.540 nan 8.230 nan 0.000 0.457 369 G N -0.277 108.559 108.800 0.060 0.000 2.157 369 G HA2 -0.257 3.692 3.960 -0.018 0.000 0.239 369 G HA3 -0.257 3.692 3.960 -0.018 0.000 0.239 369 G C 0.359 175.295 174.900 0.060 0.000 0.982 369 G CA -0.205 44.925 45.100 0.050 0.000 0.650 369 G HN 0.287 nan 8.290 nan 0.000 0.527 370 I N 1.372 121.992 120.570 0.084 0.000 2.436 370 I HA 0.229 4.389 4.170 -0.018 0.000 0.289 370 I C 1.239 177.399 176.117 0.073 0.000 1.083 370 I CA -0.451 60.905 61.300 0.093 0.000 1.372 370 I CB 0.591 38.678 38.000 0.145 0.000 1.408 370 I HN -0.052 nan 8.210 nan 0.000 0.516 371 I N 3.542 124.144 120.570 0.053 0.000 3.873 371 I HA 0.039 4.198 4.170 -0.018 0.000 0.284 371 I C 1.245 177.373 176.117 0.019 0.000 1.186 371 I CA 0.944 62.264 61.300 0.033 0.000 1.362 371 I CB 0.192 38.206 38.000 0.024 0.000 1.432 371 I HN 0.565 nan 8.210 nan 0.000 0.454 372 T N -2.145 112.421 114.554 0.020 0.000 2.948 372 T HA 0.241 4.581 4.350 -0.018 0.000 0.285 372 T C 1.258 175.971 174.700 0.022 0.000 1.019 372 T CA -0.475 61.627 62.100 0.002 0.000 1.013 372 T CB 1.898 70.762 68.868 -0.006 0.000 1.117 372 T HN 0.214 nan 8.240 nan 0.000 0.533 373 C N 0.334 119.635 119.300 0.001 0.000 2.432 373 C HA 0.020 4.469 4.460 -0.018 0.000 0.280 373 C C 2.961 177.998 174.990 0.078 0.000 1.353 373 C CA 0.857 59.892 59.018 0.028 0.000 1.766 373 C CB -1.818 25.913 27.740 -0.015 0.000 1.924 373 C HN 1.071 nan 8.230 nan 0.000 0.509 374 T N 0.636 115.223 114.554 0.054 0.000 2.777 374 T HA -0.133 4.206 4.350 -0.018 0.000 0.266 374 T C 1.707 176.485 174.700 0.130 0.000 1.040 374 T CA 1.612 63.766 62.100 0.091 0.000 1.141 374 T CB -0.136 68.760 68.868 0.047 0.000 0.868 374 T HN 0.652 nan 8.240 nan 0.000 0.444 375 E N 0.417 120.671 120.200 0.089 0.000 2.017 375 E HA -0.110 4.229 4.350 -0.018 0.000 0.193 375 E C 2.176 178.840 176.600 0.106 0.000 0.997 375 E CA 1.244 57.694 56.400 0.083 0.000 0.804 375 E CB -0.365 29.372 29.700 0.063 0.000 0.757 375 E HN 0.271 nan 8.360 nan 0.000 0.448 376 L N 0.717 122.016 121.223 0.127 0.000 2.010 376 L HA -0.292 4.037 4.340 -0.018 0.000 0.219 376 L C 2.393 179.370 176.870 0.179 0.000 1.077 376 L CA 1.939 56.882 54.840 0.171 0.000 0.773 376 L CB -0.673 41.501 42.059 0.191 0.000 0.892 376 L HN 0.222 nan 8.230 nan 0.000 0.436 377 Y N 0.346 120.690 120.300 0.074 0.000 2.193 377 Y HA -0.244 4.295 4.550 -0.018 0.000 0.285 377 Y C 1.845 177.773 175.900 0.046 0.000 1.166 377 Y CA 1.915 60.051 58.100 0.060 0.000 1.181 377 Y CB -0.253 38.227 38.460 0.034 0.000 0.976 377 Y HN 0.399 nan 8.280 nan 0.000 0.520 378 Q N 0.316 120.043 119.800 -0.121 0.000 2.296 378 Q HA 0.072 4.401 4.340 -0.018 0.000 0.273 378 Q C 0.069 175.998 176.000 -0.120 0.000 0.900 378 Q CA 0.164 55.837 55.803 -0.217 0.000 0.993 378 Q CB 0.349 29.041 28.738 -0.077 0.000 1.132 378 Q HN 0.626 nan 8.270 nan 0.000 0.439 379 Q N -0.345 119.398 119.800 -0.094 0.000 2.023 379 Q HA 0.066 4.396 4.340 -0.018 0.000 0.211 379 Q C 1.161 177.123 176.000 -0.063 0.000 0.787 379 Q CA -0.014 55.759 55.803 -0.049 0.000 1.035 379 Q CB 0.875 29.625 28.738 0.020 0.000 1.221 379 Q HN 0.449 nan 8.270 nan 0.000 0.443 380 R N -0.317 120.111 120.500 -0.119 0.000 2.159 380 R HA -0.037 4.292 4.340 -0.018 0.000 0.237 380 R C 1.817 178.006 176.300 -0.185 0.000 1.131 380 R CA 1.453 57.486 56.100 -0.112 0.000 0.982 380 R CB -0.404 29.797 30.300 -0.166 0.000 0.868 380 R HN 0.057 nan 8.270 nan 0.000 0.453 381 A N 2.403 125.112 122.820 -0.186 0.000 1.828 381 A HA -0.101 4.208 4.320 -0.018 0.000 0.215 381 A C 2.258 179.711 177.584 -0.218 0.000 1.203 381 A CA 1.296 53.210 52.037 -0.205 0.000 0.614 381 A CB -0.776 18.131 19.000 -0.154 0.000 0.844 381 A HN 0.355 nan 8.150 nan 0.000 0.445 382 L N -0.341 120.787 121.223 -0.159 0.000 2.013 382 L HA -0.214 4.115 4.340 -0.018 0.000 0.212 382 L C 2.564 179.324 176.870 -0.184 0.000 1.073 382 L CA 1.669 56.419 54.840 -0.151 0.000 0.753 382 L CB -0.341 41.656 42.059 -0.102 0.000 0.890 382 L HN 0.474 nan 8.230 nan 0.000 0.432 383 L N -0.777 120.363 121.223 -0.139 0.000 2.013 383 L HA -0.290 4.039 4.340 -0.018 0.000 0.212 383 L C 2.723 179.463 176.870 -0.218 0.000 1.073 383 L CA 1.689 56.470 54.840 -0.099 0.000 0.753 383 L CB -0.700 41.376 42.059 0.028 0.000 0.890 383 L HN 0.324 nan 8.230 nan 0.000 0.432 384 S N -0.246 115.191 115.700 -0.438 0.000 2.488 384 S HA -0.089 4.371 4.470 -0.018 0.000 0.246 384 S C 1.347 175.631 174.600 -0.527 0.000 0.992 384 S CA 0.822 58.464 58.200 -0.929 0.000 0.963 384 S CB -0.166 62.356 63.200 -1.129 0.000 0.754 384 S HN 0.400 nan 8.310 nan 0.000 0.519 385 L N 0.256 121.287 121.223 -0.319 0.000 3.168 385 L HA 0.393 4.722 4.340 -0.018 0.000 0.277 385 L C 0.645 177.388 176.870 -0.212 0.000 1.245 385 L CA -0.042 54.667 54.840 -0.218 0.000 1.035 385 L CB 0.155 42.101 42.059 -0.188 0.000 1.399 385 L HN 0.257 nan 8.230 nan 0.000 0.580 386 L N -1.523 119.530 121.223 -0.284 0.000 2.966 386 L HA 0.313 4.642 4.340 -0.018 0.000 0.262 386 L C -0.254 176.297 176.870 -0.532 0.000 1.068 386 L CA 0.244 54.813 54.840 -0.452 0.000 1.004 386 L CB 0.700 42.351 42.059 -0.680 0.000 1.629 386 L HN 0.021 nan 8.230 nan 0.000 0.542 387 F N 1.778 121.716 119.950 -0.020 0.000 2.458 387 F HA 0.343 4.859 4.527 -0.017 0.000 0.336 387 F C 1.128 177.004 175.800 0.127 0.000 1.114 387 F CA -1.426 56.580 58.000 0.010 0.000 0.987 387 F CB 1.435 40.364 39.000 -0.117 0.000 1.130 387 F HN -0.088 nan 8.300 nan 0.000 0.458 388 S N 1.475 117.336 115.700 0.270 0.000 2.536 388 S HA -0.156 4.303 4.470 -0.018 0.000 0.294 388 S C 1.377 176.127 174.600 0.250 0.000 1.289 388 S CA 0.280 58.599 58.200 0.199 0.000 1.035 388 S CB 0.365 63.637 63.200 0.120 0.000 0.783 388 S HN 0.886 nan 8.310 nan 0.000 0.497 389 E N 1.195 121.511 120.200 0.192 0.000 2.035 389 E HA -0.269 4.070 4.350 -0.018 0.000 0.204 389 E C 1.985 178.401 176.600 -0.306 0.000 1.025 389 E CA 1.925 58.353 56.400 0.048 0.000 0.835 389 E CB -0.861 28.836 29.700 -0.006 0.000 0.764 389 E HN 0.921 nan 8.360 nan 0.000 0.457 390 T N -0.677 113.747 114.554 -0.217 0.000 2.882 390 T HA -0.161 4.179 4.350 -0.018 0.000 0.268 390 T C 1.648 176.312 174.700 -0.060 0.000 1.104 390 T CA 1.849 63.825 62.100 -0.206 0.000 1.118 390 T CB -0.150 68.656 68.868 -0.102 0.000 0.831 390 T HN 0.167 nan 8.240 nan 0.000 0.529 391 S N 0.398 116.106 115.700 0.012 0.000 2.384 391 S HA 0.076 4.535 4.470 -0.018 0.000 0.217 391 S C 1.724 176.483 174.600 0.266 0.000 1.041 391 S CA 0.592 58.886 58.200 0.157 0.000 0.948 391 S CB -0.537 62.744 63.200 0.135 0.000 0.872 391 S HN 0.887 nan 8.310 nan 0.000 0.512 392 W N 2.163 123.536 121.300 0.123 0.000 2.480 392 W HA -0.105 4.545 4.660 -0.017 0.000 0.257 392 W C 1.250 177.938 176.519 0.282 0.000 1.235 392 W CA 0.895 58.284 57.345 0.074 0.000 1.218 392 W CB -1.090 28.392 29.460 0.037 0.000 1.131 392 W HN 0.391 nan 8.180 nan 0.000 0.606 393 H N -0.482 118.400 119.070 -0.313 0.000 2.326 393 H HA -0.149 4.396 4.556 -0.018 0.000 0.301 393 H C 1.951 177.281 175.328 0.003 0.000 1.081 393 H CA 2.576 58.425 56.048 -0.332 0.000 1.334 393 H CB -1.110 28.478 29.762 -0.290 0.000 1.385 393 H HN 0.184 nan 8.280 nan 0.000 0.504 394 Y N 0.250 120.728 120.300 0.296 0.000 2.070 394 Y HA -0.297 4.242 4.550 -0.018 0.000 0.280 394 Y C 1.998 178.095 175.900 0.329 0.000 1.148 394 Y CA 1.884 60.199 58.100 0.358 0.000 1.125 394 Y CB -0.836 37.801 38.460 0.294 0.000 0.975 394 Y HN 0.151 nan 8.280 nan 0.000 0.492 395 F N -0.797 119.326 119.950 0.290 0.000 2.120 395 F HA -0.318 4.198 4.527 -0.017 0.000 0.300 395 F C 2.478 178.342 175.800 0.107 0.000 1.095 395 F CA 0.734 58.844 58.000 0.184 0.000 1.249 395 F CB -0.557 38.593 39.000 0.250 0.000 0.995 395 F HN 0.175 nan 8.300 nan 0.000 0.480 396 L N 0.134 121.540 121.223 0.305 0.000 2.042 396 L HA -0.249 4.080 4.340 -0.018 0.000 0.210 396 L C 2.533 179.406 176.870 0.006 0.000 1.076 396 L CA 2.081 57.003 54.840 0.136 0.000 0.749 396 L CB -1.193 40.881 42.059 0.025 0.000 0.893 396 L HN 0.234 nan 8.230 nan 0.000 0.432 397 H N -0.209 118.867 119.070 0.010 0.000 2.321 397 H HA -0.104 4.442 4.556 -0.017 0.000 0.300 397 H C 2.378 177.635 175.328 -0.117 0.000 1.087 397 H CA 1.716 57.709 56.048 -0.090 0.000 1.319 397 H CB -0.235 29.445 29.762 -0.137 0.000 1.379 397 H HN 0.367 nan 8.280 nan 0.000 0.501 398 I N 0.614 121.162 120.570 -0.036 0.000 2.700 398 I HA -0.192 3.968 4.170 -0.018 0.000 0.261 398 I C 2.046 178.146 176.117 -0.027 0.000 1.219 398 I CA 0.655 61.891 61.300 -0.107 0.000 1.463 398 I CB -0.112 37.753 38.000 -0.225 0.000 1.092 398 I HN 0.095 nan 8.210 nan 0.000 0.452 399 S N 0.735 116.461 115.700 0.043 0.000 2.395 399 S HA 0.029 4.488 4.470 -0.018 0.000 0.225 399 S C 1.840 176.400 174.600 -0.067 0.000 1.027 399 S CA 0.914 59.162 58.200 0.080 0.000 0.965 399 S CB -0.041 63.341 63.200 0.302 0.000 0.812 399 S HN 0.374 nan 8.310 nan 0.000 0.482 400 L N 0.499 121.684 121.223 -0.063 0.000 2.529 400 L HA 0.288 4.617 4.340 -0.018 0.000 0.223 400 L C 1.399 178.221 176.870 -0.079 0.000 1.113 400 L CA 0.351 55.117 54.840 -0.124 0.000 0.861 400 L CB -0.304 41.705 42.059 -0.083 0.000 1.012 400 L HN 0.466 nan 8.230 nan 0.000 0.461 401 G N 1.106 109.878 108.800 -0.047 0.000 2.203 401 G HA2 -0.224 3.726 3.960 -0.018 0.000 0.231 401 G HA3 -0.224 3.726 3.960 -0.018 0.000 0.231 401 G C -0.193 174.680 174.900 -0.045 0.000 1.058 401 G CA -0.383 44.698 45.100 -0.032 0.000 0.781 401 G HN 0.158 nan 8.290 nan 0.000 0.496 402 L N 0.006 121.201 121.223 -0.048 0.000 2.309 402 L HA 0.810 5.140 4.340 -0.018 0.000 0.282 402 L C 0.981 177.765 176.870 -0.144 0.000 1.036 402 L CA -0.150 54.644 54.840 -0.077 0.000 0.806 402 L CB 1.726 43.769 42.059 -0.026 0.000 1.220 402 L HN 0.341 nan 8.230 nan 0.000 0.429 403 G N 0.716 109.422 108.800 -0.157 0.000 2.866 403 G HA2 0.568 4.517 3.960 -0.018 0.000 0.289 403 G HA3 0.568 4.517 3.960 -0.018 0.000 0.289 403 G C -1.154 173.644 174.900 -0.171 0.000 1.396 403 G CA -0.504 44.489 45.100 -0.179 0.000 0.848 403 G HN 0.524 nan 8.290 nan 0.000 0.515 404 S N -1.037 114.564 115.700 -0.165 0.000 2.614 404 S HA 0.540 4.999 4.470 -0.018 0.000 0.265 404 S C 0.393 174.927 174.600 -0.111 0.000 1.303 404 S CA 0.122 58.245 58.200 -0.128 0.000 1.000 404 S CB 1.359 64.488 63.200 -0.119 0.000 0.935 404 S HN 0.865 nan 8.310 nan 0.000 0.551 405 T N -1.049 113.472 114.554 -0.056 0.000 3.475 405 T HA 0.227 4.566 4.350 -0.018 0.000 0.310 405 T C -0.440 174.283 174.700 0.038 0.000 0.963 405 T CA -0.267 61.812 62.100 -0.034 0.000 0.985 405 T CB -0.406 68.445 68.868 -0.028 0.000 1.198 405 T HN 0.802 nan 8.240 nan 0.000 0.508 406 H N 1.438 120.468 119.070 -0.067 0.000 3.240 406 H HA 0.348 4.894 4.556 -0.017 0.000 0.326 406 H C -1.172 174.133 175.328 -0.038 0.000 1.015 406 H CA -0.660 55.362 56.048 -0.042 0.000 1.504 406 H CB 0.802 30.545 29.762 -0.032 0.000 1.754 406 H HN 0.161 nan 8.280 nan 0.000 0.505 407 L N 6.186 127.230 121.223 -0.298 0.000 2.536 407 L HA 0.015 4.344 4.340 -0.018 0.000 0.282 407 L C 2.079 178.819 176.870 -0.217 0.000 1.174 407 L CA 0.053 54.790 54.840 -0.171 0.000 0.989 407 L CB 0.107 42.105 42.059 -0.101 0.000 1.311 407 L HN 0.729 nan 8.230 nan 0.000 0.455 408 T N 0.257 114.803 114.554 -0.013 0.000 2.427 408 T HA -0.291 4.048 4.350 -0.018 0.000 0.244 408 T C 1.037 175.743 174.700 0.011 0.000 1.325 408 T CA 0.775 62.931 62.100 0.093 0.000 1.173 408 T CB -0.166 68.758 68.868 0.094 0.000 0.859 408 T HN 0.618 nan 8.240 nan 0.000 0.415 409 R N 1.010 121.510 120.500 0.000 0.000 3.415 409 R HA -0.119 4.211 4.340 -0.018 0.000 0.423 409 R C -0.888 175.400 176.300 -0.020 0.000 0.781 409 R CA 0.759 56.842 56.100 -0.028 0.000 1.292 409 R CB -1.634 28.618 30.300 -0.080 0.000 2.124 409 R HN 0.938 nan 8.270 nan 0.000 0.482 410 D N -0.952 119.424 120.400 -0.040 0.000 3.293 410 D HA -0.100 4.530 4.640 -0.018 0.000 0.252 410 D C 0.248 176.536 176.300 -0.019 0.000 1.073 410 D CA 1.827 55.807 54.000 -0.034 0.000 0.957 410 D CB -0.594 40.191 40.800 -0.026 0.000 0.987 410 D HN 0.881 nan 8.370 nan 0.000 0.422 411 G N 2.065 110.855 108.800 -0.017 0.000 2.337 411 G HA2 -0.097 3.853 3.960 -0.018 0.000 0.265 411 G HA3 -0.097 3.853 3.960 -0.018 0.000 0.265 411 G C 1.256 176.136 174.900 -0.033 0.000 0.745 411 G CA 0.083 45.172 45.100 -0.018 0.000 1.005 411 G HN 0.388 nan 8.290 nan 0.000 0.323 412 E N 2.367 122.546 120.200 -0.035 0.000 2.033 412 E HA -0.062 4.277 4.350 -0.018 0.000 0.189 412 E C 1.183 177.720 176.600 -0.104 0.000 0.979 412 E CA 0.582 56.952 56.400 -0.051 0.000 0.802 412 E CB -0.031 29.648 29.700 -0.034 0.000 0.763 412 E HN 0.791 nan 8.360 nan 0.000 0.449 413 R N 0.271 120.700 120.500 -0.118 0.000 1.181 413 R HA -0.123 4.206 4.340 -0.018 0.000 0.422 413 R C 0.033 176.165 176.300 -0.280 0.000 1.335 413 R CA 0.364 56.343 56.100 -0.203 0.000 1.047 413 R CB -0.047 30.092 30.300 -0.270 0.000 3.189 413 R HN -0.041 nan 8.270 nan 0.000 0.504 414 K N 1.618 121.885 120.400 -0.222 0.000 2.273 414 K HA 0.197 4.506 4.320 -0.018 0.000 0.206 414 K C 0.778 177.287 176.600 -0.151 0.000 1.072 414 K CA 1.365 57.556 56.287 -0.160 0.000 0.953 414 K CB 0.192 32.666 32.500 -0.042 0.000 1.043 414 K HN 0.705 nan 8.250 nan 0.000 0.477 415 S N -0.144 115.503 115.700 -0.087 0.000 2.801 415 S HA 0.748 5.207 4.470 -0.018 0.000 0.312 415 S C -0.293 174.323 174.600 0.027 0.000 1.112 415 S CA -0.707 57.539 58.200 0.077 0.000 0.943 415 S CB 2.158 65.412 63.200 0.089 0.000 1.269 415 S HN 0.054 nan 8.310 nan 0.000 0.558 416 M N 1.779 121.458 119.600 0.131 0.000 2.361 416 M HA 0.335 4.805 4.480 -0.018 0.000 0.274 416 M C -1.744 174.613 176.300 0.094 0.000 1.035 416 M CA 0.066 55.426 55.300 0.100 0.000 0.907 416 M CB 1.437 34.138 32.600 0.168 0.000 1.971 416 M HN 1.246 nan 8.290 nan 0.000 0.494 417 S N 2.614 118.342 115.700 0.046 0.000 2.776 417 S HA 0.987 5.447 4.470 -0.018 0.000 0.292 417 S C -1.202 173.405 174.600 0.012 0.000 1.187 417 S CA -0.801 57.417 58.200 0.030 0.000 0.834 417 S CB 2.926 66.139 63.200 0.021 0.000 1.199 417 S HN 0.559 nan 8.310 nan 0.000 0.514 418 V N 1.247 121.165 119.914 0.006 0.000 2.882 418 V HA 0.598 4.707 4.120 -0.018 0.000 0.295 418 V C -1.025 175.068 176.094 -0.001 0.000 1.273 418 V CA -0.575 61.725 62.300 0.000 0.000 0.949 418 V CB 1.623 33.452 31.823 0.011 0.000 1.071 418 V HN 1.165 nan 8.190 nan 0.000 0.432 419 E N 4.251 124.445 120.200 -0.011 0.000 2.433 419 E HA 0.881 5.221 4.350 -0.018 0.000 0.264 419 E C -0.948 175.638 176.600 -0.025 0.000 0.960 419 E CA -1.300 55.090 56.400 -0.018 0.000 0.866 419 E CB 3.125 32.804 29.700 -0.034 0.000 1.615 419 E HN 0.534 nan 8.360 nan 0.000 0.442 420 R N 0.287 120.750 120.500 -0.063 0.000 3.513 420 R HA 0.207 4.536 4.340 -0.018 0.000 0.243 420 R C -1.608 174.506 176.300 -0.309 0.000 1.033 420 R CA -0.191 55.855 56.100 -0.091 0.000 1.083 420 R CB 1.749 32.058 30.300 0.016 0.000 1.246 420 R HN 0.797 nan 8.270 nan 0.000 0.526 421 T N 2.893 117.248 114.554 -0.332 0.000 2.897 421 T HA 0.796 5.135 4.350 -0.018 0.000 0.278 421 T C -0.224 174.158 174.700 -0.529 0.000 0.981 421 T CA -0.268 61.468 62.100 -0.605 0.000 0.973 421 T CB 0.621 69.322 68.868 -0.280 0.000 1.092 421 T HN 0.472 nan 8.240 nan 0.000 0.543 422 F N -2.615 117.343 119.950 0.014 0.000 4.003 422 F HA 0.609 5.125 4.527 -0.018 0.000 0.330 422 F C -1.036 174.767 175.800 0.005 0.000 1.046 422 F CA -1.650 56.357 58.000 0.012 0.000 0.829 422 F CB -0.028 38.977 39.000 0.009 0.000 1.752 422 F HN 0.413 nan 8.300 nan 0.000 0.500 423 S N 0.075 116.043 115.700 0.446 0.000 2.554 423 S HA 0.312 4.772 4.470 -0.018 0.000 0.278 423 S C -0.491 174.239 174.600 0.218 0.000 1.242 423 S CA -0.619 57.716 58.200 0.224 0.000 1.051 423 S CB 1.139 64.397 63.200 0.096 0.000 0.986 423 S HN 0.672 nan 8.310 nan 0.000 0.502 424 E N 2.033 122.321 120.200 0.147 0.000 3.131 424 E HA -0.135 4.205 4.350 -0.018 0.000 0.258 424 E C -1.026 175.574 176.600 -0.000 0.000 0.901 424 E CA 0.557 57.017 56.400 0.101 0.000 0.964 424 E CB 0.067 29.795 29.700 0.047 0.000 0.903 424 E HN 0.462 nan 8.360 nan 0.000 0.537 425 I N 5.725 126.266 120.570 -0.048 0.000 2.464 425 I HA 0.095 4.254 4.170 -0.018 0.000 0.277 425 I C 0.174 176.253 176.117 -0.063 0.000 1.040 425 I CA -0.607 60.589 61.300 -0.175 0.000 1.153 425 I CB 0.669 38.389 38.000 -0.468 0.000 1.274 425 I HN 0.577 nan 8.210 nan 0.000 0.469 426 N N 4.277 122.958 118.700 -0.031 0.000 2.322 426 N HA 0.018 4.747 4.740 -0.018 0.000 0.181 426 N C 0.447 175.958 175.510 0.002 0.000 1.088 426 N CA -0.121 52.929 53.050 -0.000 0.000 0.885 426 N CB 0.207 38.702 38.487 0.012 0.000 1.013 426 N HN 0.252 nan 8.380 nan 0.000 0.472 427 K N 1.113 121.505 120.400 -0.014 0.000 2.395 427 K HA 0.157 4.467 4.320 -0.018 0.000 0.283 427 K C 0.974 177.584 176.600 0.017 0.000 1.068 427 K CA 0.253 56.539 56.287 -0.003 0.000 1.039 427 K CB 0.571 33.061 32.500 -0.016 0.000 0.924 427 K HN 0.274 nan 8.250 nan 0.000 0.468 428 A N 4.429 127.268 122.820 0.032 0.000 1.883 428 A HA -0.313 3.996 4.320 -0.018 0.000 0.226 428 A C 1.952 179.607 177.584 0.118 0.000 1.512 428 A CA 1.877 53.951 52.037 0.061 0.000 0.738 428 A CB -0.486 18.531 19.000 0.029 0.000 0.848 428 A HN 0.851 nan 8.150 nan 0.000 0.477 429 E N -0.407 119.833 120.200 0.068 0.000 2.048 429 E HA -0.228 4.111 4.350 -0.018 0.000 0.202 429 E C 1.997 178.670 176.600 0.121 0.000 1.021 429 E CA 1.719 58.160 56.400 0.069 0.000 0.825 429 E CB -0.600 29.103 29.700 0.005 0.000 0.756 429 E HN 0.745 nan 8.360 nan 0.000 0.454 430 E N 0.271 120.504 120.200 0.055 0.000 2.236 430 E HA -0.297 4.043 4.350 -0.018 0.000 0.205 430 E C 2.179 178.804 176.600 0.041 0.000 1.028 430 E CA 1.429 57.843 56.400 0.023 0.000 0.827 430 E CB -0.187 29.491 29.700 -0.037 0.000 0.735 430 E HN 0.272 nan 8.360 nan 0.000 0.470 431 Q N -0.089 119.754 119.800 0.070 0.000 1.948 431 Q HA -0.201 4.128 4.340 -0.018 0.000 0.205 431 Q C 1.927 177.966 176.000 0.064 0.000 0.992 431 Q CA 1.969 57.785 55.803 0.022 0.000 0.849 431 Q CB -0.462 28.252 28.738 -0.040 0.000 0.918 431 Q HN 0.373 nan 8.270 nan 0.000 0.421 432 Y N 0.387 120.718 120.300 0.052 0.000 2.181 432 Y HA -0.306 4.234 4.550 -0.018 0.000 0.284 432 Y C 2.560 178.579 175.900 0.199 0.000 1.179 432 Y CA 1.317 59.509 58.100 0.153 0.000 1.179 432 Y CB -0.767 37.819 38.460 0.211 0.000 0.973 432 Y HN 0.072 nan 8.280 nan 0.000 0.519 433 S N 0.265 116.130 115.700 0.275 0.000 2.392 433 S HA -0.271 4.189 4.470 -0.018 0.000 0.225 433 S C 2.049 176.732 174.600 0.138 0.000 1.041 433 S CA 1.739 60.035 58.200 0.160 0.000 1.100 433 S CB -1.010 62.238 63.200 0.080 0.000 1.029 433 S HN 0.372 nan 8.310 nan 0.000 0.424 434 L N 1.304 122.578 121.223 0.085 0.000 2.083 434 L HA -0.100 4.230 4.340 -0.018 0.000 0.209 434 L C 2.603 179.538 176.870 0.108 0.000 1.083 434 L CA 1.604 56.488 54.840 0.073 0.000 0.752 434 L CB -0.877 41.200 42.059 0.030 0.000 0.899 434 L HN 0.584 nan 8.230 nan 0.000 0.433 435 C N -0.718 118.644 119.300 0.104 0.000 2.403 435 C HA -0.240 4.209 4.460 -0.018 0.000 0.277 435 C C 2.853 177.966 174.990 0.205 0.000 1.248 435 C CA 1.443 60.495 59.018 0.057 0.000 1.762 435 C CB -0.751 26.930 27.740 -0.099 0.000 2.014 435 C HN 0.744 nan 8.230 nan 0.000 0.486 436 Q N 1.087 121.135 119.800 0.414 0.000 1.975 436 Q HA -0.221 4.109 4.340 -0.018 0.000 0.205 436 Q C 2.161 178.300 176.000 0.230 0.000 0.990 436 Q CA 2.684 58.754 55.803 0.445 0.000 0.845 436 Q CB -0.659 28.207 28.738 0.215 0.000 0.913 436 Q HN 0.812 nan 8.270 nan 0.000 0.420 437 E N -0.495 119.793 120.200 0.148 0.000 2.086 437 E HA -0.244 4.095 4.350 -0.018 0.000 0.200 437 E C 1.876 178.533 176.600 0.096 0.000 1.012 437 E CA 1.538 57.998 56.400 0.099 0.000 0.812 437 E CB -0.292 29.456 29.700 0.080 0.000 0.743 437 E HN 0.417 nan 8.360 nan 0.000 0.453 438 L N 0.250 121.532 121.223 0.098 0.000 1.915 438 L HA -0.319 4.011 4.340 -0.018 0.000 0.225 438 L C 2.830 179.743 176.870 0.072 0.000 1.084 438 L CA 1.693 56.577 54.840 0.073 0.000 0.788 438 L CB -0.947 41.144 42.059 0.052 0.000 0.892 438 L HN 0.436 nan 8.230 nan 0.000 0.434 439 C N -0.713 118.634 119.300 0.077 0.000 2.381 439 C HA -0.292 4.158 4.460 -0.018 0.000 0.273 439 C C 3.266 178.309 174.990 0.088 0.000 1.160 439 C CA 1.339 60.406 59.018 0.081 0.000 1.817 439 C CB -1.358 26.463 27.740 0.135 0.000 2.123 439 C HN 0.701 nan 8.230 nan 0.000 0.464 440 S N 0.342 116.103 115.700 0.102 0.000 2.365 440 S HA -0.230 4.229 4.470 -0.018 0.000 0.221 440 S C 1.795 176.430 174.600 0.059 0.000 1.037 440 S CA 2.068 60.314 58.200 0.077 0.000 1.060 440 S CB -0.399 62.843 63.200 0.071 0.000 0.974 440 S HN 0.743 nan 8.310 nan 0.000 0.427 441 E N 0.272 120.505 120.200 0.056 0.000 2.086 441 E HA -0.218 4.122 4.350 -0.018 0.000 0.200 441 E C 2.080 178.705 176.600 0.043 0.000 1.012 441 E CA 1.481 57.908 56.400 0.045 0.000 0.812 441 E CB -0.378 29.348 29.700 0.043 0.000 0.743 441 E HN 0.389 nan 8.360 nan 0.000 0.453 442 L N 1.068 122.318 121.223 0.044 0.000 1.956 442 L HA -0.250 4.080 4.340 -0.018 0.000 0.216 442 L C 2.281 179.179 176.870 0.048 0.000 1.073 442 L CA 2.442 57.308 54.840 0.043 0.000 0.762 442 L CB -0.948 41.134 42.059 0.038 0.000 0.889 442 L HN 0.089 nan 8.230 nan 0.000 0.433 443 A N -1.412 121.436 122.820 0.047 0.000 1.865 443 A HA -0.279 4.031 4.320 -0.018 0.000 0.217 443 A C 2.212 179.823 177.584 0.045 0.000 1.191 443 A CA 1.782 53.846 52.037 0.045 0.000 0.623 443 A CB -0.830 18.196 19.000 0.043 0.000 0.826 443 A HN 0.649 nan 8.150 nan 0.000 0.444 444 Q N 0.226 120.051 119.800 0.043 0.000 1.954 444 Q HA -0.262 4.067 4.340 -0.018 0.000 0.215 444 Q C 1.739 177.763 176.000 0.039 0.000 1.026 444 Q CA 2.439 58.265 55.803 0.038 0.000 0.881 444 Q CB -0.751 28.009 28.738 0.037 0.000 0.977 444 Q HN 0.682 nan 8.270 nan 0.000 0.416 445 D N 0.263 120.686 120.400 0.039 0.000 2.158 445 D HA -0.169 4.461 4.640 -0.018 0.000 0.197 445 D C 1.244 177.572 176.300 0.047 0.000 0.995 445 D CA 0.468 54.491 54.000 0.037 0.000 0.846 445 D CB -0.176 40.642 40.800 0.031 0.000 0.941 445 D HN 0.242 nan 8.370 nan 0.000 0.456 446 L N 1.259 122.517 121.223 0.058 0.000 2.974 446 L HA -0.043 4.286 4.340 -0.018 0.000 0.250 446 L C 1.369 178.281 176.870 0.071 0.000 1.376 446 L CA 0.288 55.177 54.840 0.081 0.000 1.170 446 L CB -0.122 41.994 42.059 0.096 0.000 1.577 446 L HN 0.013 nan 8.230 nan 0.000 0.429 447 Q N -1.064 118.769 119.800 0.056 0.000 2.506 447 Q HA -0.034 4.296 4.340 -0.018 0.000 0.239 447 Q C 1.582 177.608 176.000 0.043 0.000 0.782 447 Q CA -0.198 55.633 55.803 0.048 0.000 0.972 447 Q CB 0.395 29.156 28.738 0.039 0.000 1.304 447 Q HN 0.394 nan 8.270 nan 0.000 0.534 448 K N 1.236 121.659 120.400 0.038 0.000 2.015 448 K HA -0.176 4.133 4.320 -0.018 0.000 0.220 448 K C 0.092 176.712 176.600 0.033 0.000 1.055 448 K CA 1.703 58.009 56.287 0.032 0.000 0.951 448 K CB -0.147 32.370 32.500 0.030 0.000 0.725 448 K HN 0.215 nan 8.250 nan 0.000 0.449 449 E N 1.193 121.415 120.200 0.036 0.000 2.289 449 E HA 0.099 4.439 4.350 -0.018 0.000 0.278 449 E C -0.683 175.949 176.600 0.054 0.000 1.032 449 E CA -0.197 56.224 56.400 0.036 0.000 0.854 449 E CB 1.039 30.754 29.700 0.026 0.000 1.046 449 E HN 0.100 nan 8.360 nan 0.000 0.409 450 R N 3.676 124.207 120.500 0.052 0.000 2.248 450 R HA 0.311 4.641 4.340 -0.018 0.000 0.337 450 R C -0.424 175.931 176.300 0.092 0.000 1.106 450 R CA -0.023 56.115 56.100 0.063 0.000 0.959 450 R CB 0.121 30.449 30.300 0.046 0.000 1.075 450 R HN 0.338 nan 8.270 nan 0.000 0.480 451 L N 2.141 123.447 121.223 0.137 0.000 2.303 451 L HA 0.619 4.949 4.340 -0.018 0.000 0.256 451 L C -0.433 176.530 176.870 0.155 0.000 1.034 451 L CA -1.153 53.827 54.840 0.233 0.000 0.832 451 L CB 2.379 44.702 42.059 0.441 0.000 1.403 451 L HN 0.390 nan 8.230 nan 0.000 0.419 452 K N 0.233 120.683 120.400 0.083 0.000 2.616 452 K HA 0.482 4.792 4.320 -0.018 0.000 0.255 452 K C -0.778 175.597 176.600 -0.374 0.000 0.995 452 K CA -0.434 55.774 56.287 -0.131 0.000 0.860 452 K CB 2.301 34.770 32.500 -0.052 0.000 1.264 452 K HN 0.779 nan 8.250 nan 0.000 0.451 453 G N 0.939 109.331 108.800 -0.679 0.000 2.552 453 G HA2 0.438 4.387 3.960 -0.018 0.000 0.324 453 G HA3 0.438 4.387 3.960 -0.018 0.000 0.324 453 G C -0.098 174.606 174.900 -0.328 0.000 1.217 453 G CA -0.795 43.868 45.100 -0.729 0.000 0.989 453 G HN 0.672 nan 8.290 nan 0.000 0.490 454 R N -0.971 119.400 120.500 -0.216 0.000 2.700 454 R HA 0.440 4.769 4.340 -0.018 0.000 0.399 454 R C -0.707 175.542 176.300 -0.084 0.000 1.115 454 R CA -0.367 55.663 56.100 -0.117 0.000 1.058 454 R CB 0.399 30.657 30.300 -0.070 0.000 1.389 454 R HN 0.255 nan 8.270 nan 0.000 0.582 455 T N 0.520 115.013 114.554 -0.100 0.000 3.767 455 T HA 0.180 4.520 4.350 -0.018 0.000 0.360 455 T C -1.268 173.395 174.700 -0.062 0.000 1.181 455 T CA -0.443 61.620 62.100 -0.061 0.000 1.110 455 T CB 2.096 70.944 68.868 -0.033 0.000 1.201 455 T HN 0.009 nan 8.240 nan 0.000 0.474 456 V N 3.600 123.483 119.914 -0.052 0.000 2.617 456 V HA 0.765 4.874 4.120 -0.018 0.000 0.298 456 V C 0.022 176.094 176.094 -0.037 0.000 1.048 456 V CA -0.298 61.973 62.300 -0.048 0.000 0.964 456 V CB 2.099 33.889 31.823 -0.054 0.000 1.004 456 V HN 1.023 nan 8.190 nan 0.000 0.466 457 T N 5.514 120.050 114.554 -0.031 0.000 2.881 457 T HA 0.515 4.855 4.350 -0.018 0.000 0.291 457 T C -0.564 174.114 174.700 -0.037 0.000 0.990 457 T CA -0.188 61.896 62.100 -0.027 0.000 0.976 457 T CB 1.419 70.281 68.868 -0.009 0.000 0.970 457 T HN 0.597 nan 8.240 nan 0.000 0.438 458 I N 2.276 122.816 120.570 -0.049 0.000 2.460 458 I HA 0.656 4.816 4.170 -0.018 0.000 0.298 458 I C -0.733 175.357 176.117 -0.044 0.000 0.989 458 I CA -0.903 60.361 61.300 -0.061 0.000 1.173 458 I CB 1.399 39.342 38.000 -0.095 0.000 1.338 458 I HN 0.485 nan 8.210 nan 0.000 0.456 459 K N 8.118 128.495 120.400 -0.038 0.000 2.413 459 K HA 0.527 4.837 4.320 -0.018 0.000 0.257 459 K C -1.839 174.746 176.600 -0.026 0.000 0.946 459 K CA -0.646 55.625 56.287 -0.027 0.000 0.823 459 K CB 1.372 33.861 32.500 -0.019 0.000 1.109 459 K HN 0.668 nan 8.250 nan 0.000 0.427 460 L N 4.565 125.774 121.223 -0.022 0.000 2.298 460 L HA 0.432 4.761 4.340 -0.018 0.000 0.284 460 L C -0.336 176.528 176.870 -0.009 0.000 1.013 460 L CA -0.743 54.089 54.840 -0.015 0.000 0.824 460 L CB 1.524 43.571 42.059 -0.020 0.000 1.221 460 L HN 0.493 nan 8.230 nan 0.000 0.418 461 K N 3.292 123.683 120.400 -0.016 0.000 2.281 461 K HA 0.208 4.517 4.320 -0.018 0.000 0.272 461 K C -0.089 176.486 176.600 -0.041 0.000 1.048 461 K CA -0.621 55.654 56.287 -0.020 0.000 0.898 461 K CB 1.001 33.484 32.500 -0.029 0.000 1.128 461 K HN 0.504 nan 8.250 nan 0.000 0.460 462 N N 2.030 120.708 118.700 -0.037 0.000 2.307 462 N HA -0.111 4.618 4.740 -0.018 0.000 0.230 462 N C 0.878 176.296 175.510 -0.153 0.000 1.297 462 N CA 0.079 53.095 53.050 -0.056 0.000 0.884 462 N CB 0.750 39.219 38.487 -0.031 0.000 1.115 462 N HN 0.293 nan 8.380 nan 0.000 0.436 463 V N 1.012 120.844 119.914 -0.137 0.000 2.867 463 V HA -0.110 4.000 4.120 -0.018 0.000 0.260 463 V C 0.689 176.544 176.094 -0.399 0.000 1.099 463 V CA 1.309 63.476 62.300 -0.222 0.000 1.122 463 V CB -0.955 30.807 31.823 -0.101 0.000 0.708 463 V HN 0.664 nan 8.190 nan 0.000 0.490 464 N N -0.023 118.512 118.700 -0.276 0.000 2.458 464 N HA 0.224 4.953 4.740 -0.018 0.000 0.274 464 N C 0.021 175.527 175.510 -0.006 0.000 1.242 464 N CA -0.206 52.743 53.050 -0.168 0.000 0.904 464 N CB 0.418 38.910 38.487 0.008 0.000 1.206 464 N HN 0.434 nan 8.380 nan 0.000 0.510 465 F N 0.290 120.283 119.950 0.072 0.000 3.100 465 F HA -0.268 4.248 4.527 -0.018 0.000 0.284 465 F C 0.217 176.043 175.800 0.044 0.000 0.875 465 F CA 0.599 58.644 58.000 0.075 0.000 1.039 465 F CB -2.019 37.070 39.000 0.149 0.000 1.111 465 F HN 0.086 nan 8.300 nan 0.000 0.575 466 E N 0.635 120.897 120.200 0.103 0.000 2.115 466 E HA 0.482 4.821 4.350 -0.018 0.000 0.282 466 E C 0.174 176.803 176.600 0.048 0.000 0.987 466 E CA -0.592 55.852 56.400 0.073 0.000 0.797 466 E CB 1.933 31.657 29.700 0.041 0.000 1.086 466 E HN 0.076 nan 8.360 nan 0.000 0.397 467 V N 3.380 123.325 119.914 0.052 0.000 3.170 467 V HA 0.407 4.516 4.120 -0.018 0.000 0.309 467 V C 0.152 176.257 176.094 0.018 0.000 1.071 467 V CA -0.418 61.901 62.300 0.032 0.000 1.063 467 V CB 1.234 33.078 31.823 0.035 0.000 1.123 467 V HN 0.625 nan 8.190 nan 0.000 0.464 468 K N 0.769 121.174 120.400 0.007 0.000 2.580 468 K HA 0.457 4.766 4.320 -0.018 0.000 0.258 468 K C -1.380 175.216 176.600 -0.006 0.000 0.936 468 K CA -0.495 55.792 56.287 0.001 0.000 0.852 468 K CB 2.271 34.770 32.500 -0.002 0.000 1.329 468 K HN 0.936 nan 8.250 nan 0.000 0.430 469 T N 0.262 114.812 114.554 -0.007 0.000 2.881 469 T HA 0.546 4.885 4.350 -0.018 0.000 0.291 469 T C -0.534 174.157 174.700 -0.015 0.000 0.990 469 T CA -1.081 61.011 62.100 -0.012 0.000 0.976 469 T CB 1.253 70.117 68.868 -0.007 0.000 0.970 469 T HN 0.275 nan 8.240 nan 0.000 0.438 470 R N 1.846 122.332 120.500 -0.024 0.000 2.664 470 R HA 0.920 5.249 4.340 -0.018 0.000 0.286 470 R C -0.695 175.588 176.300 -0.029 0.000 0.967 470 R CA -0.769 55.316 56.100 -0.025 0.000 0.933 470 R CB 2.005 32.286 30.300 -0.032 0.000 1.146 470 R HN 0.993 nan 8.270 nan 0.000 0.468 471 A N 0.564 123.370 122.820 -0.024 0.000 2.574 471 A HA 0.600 4.909 4.320 -0.018 0.000 0.297 471 A C -1.170 176.401 177.584 -0.021 0.000 1.062 471 A CA -0.481 51.541 52.037 -0.025 0.000 0.686 471 A CB 2.139 21.129 19.000 -0.017 0.000 1.285 471 A HN 0.505 nan 8.150 nan 0.000 0.403 472 S N -0.233 115.452 115.700 -0.025 0.000 2.538 472 S HA 0.739 5.198 4.470 -0.018 0.000 0.288 472 S C -0.192 174.395 174.600 -0.022 0.000 1.108 472 S CA 0.018 58.206 58.200 -0.020 0.000 0.971 472 S CB 1.610 64.798 63.200 -0.020 0.000 1.041 472 S HN 1.251 nan 8.310 nan 0.000 0.483 473 T N 2.237 116.781 114.554 -0.017 0.000 2.899 473 T HA 0.716 5.056 4.350 -0.018 0.000 0.284 473 T C 0.137 174.826 174.700 -0.019 0.000 1.004 473 T CA -0.112 61.976 62.100 -0.019 0.000 1.043 473 T CB 0.561 69.421 68.868 -0.013 0.000 1.013 473 T HN 0.819 nan 8.240 nan 0.000 0.518 474 V N 0.771 120.671 119.914 -0.024 0.000 3.119 474 V HA 0.735 4.845 4.120 -0.018 0.000 0.309 474 V C 0.584 176.667 176.094 -0.018 0.000 1.304 474 V CA -0.260 62.028 62.300 -0.021 0.000 1.057 474 V CB 1.235 33.042 31.823 -0.026 0.000 1.150 474 V HN 0.808 nan 8.190 nan 0.000 0.474 475 S N -0.768 114.923 115.700 -0.016 0.000 2.539 475 S HA 0.243 4.702 4.470 -0.018 0.000 0.226 475 S C 1.180 175.770 174.600 -0.016 0.000 1.054 475 S CA 0.426 58.619 58.200 -0.013 0.000 0.910 475 S CB 0.236 63.431 63.200 -0.007 0.000 0.818 475 S HN 0.783 nan 8.310 nan 0.000 0.490 476 S N 1.265 116.953 115.700 -0.020 0.000 2.463 476 S HA 0.163 4.622 4.470 -0.018 0.000 0.241 476 S C 0.996 175.575 174.600 -0.036 0.000 1.299 476 S CA 0.504 58.690 58.200 -0.023 0.000 0.979 476 S CB 0.256 63.443 63.200 -0.022 0.000 0.950 476 S HN 0.341 nan 8.310 nan 0.000 0.516 477 V N -1.864 118.024 119.914 -0.044 0.000 3.486 477 V HA 0.292 4.402 4.120 -0.018 0.000 0.335 477 V C -0.198 175.848 176.094 -0.080 0.000 1.506 477 V CA -0.672 61.588 62.300 -0.067 0.000 1.206 477 V CB -0.696 31.102 31.823 -0.043 0.000 1.049 477 V HN 0.445 nan 8.190 nan 0.000 0.502 478 V N 1.593 121.469 119.914 -0.063 0.000 3.126 478 V HA -0.179 3.930 4.120 -0.018 0.000 0.257 478 V C 1.434 177.491 176.094 -0.062 0.000 1.747 478 V CA 2.215 64.484 62.300 -0.052 0.000 1.631 478 V CB 0.156 31.949 31.823 -0.050 0.000 0.852 478 V HN 0.835 nan 8.190 nan 0.000 0.469 479 S N 1.709 117.391 115.700 -0.030 0.000 3.265 479 S HA 0.086 4.545 4.470 -0.018 0.000 0.259 479 S C 0.904 175.506 174.600 0.004 0.000 1.089 479 S CA 0.636 58.825 58.200 -0.019 0.000 0.811 479 S CB 0.521 63.716 63.200 -0.008 0.000 0.858 479 S HN 1.116 nan 8.310 nan 0.000 0.452 480 T N 1.509 116.070 114.554 0.011 0.000 2.926 480 T HA 0.518 4.857 4.350 -0.018 0.000 0.307 480 T C 1.496 176.216 174.700 0.033 0.000 1.059 480 T CA 0.460 62.573 62.100 0.021 0.000 1.122 480 T CB 1.004 69.883 68.868 0.018 0.000 0.972 480 T HN 0.436 nan 8.240 nan 0.000 0.545 481 A N 3.782 126.626 122.820 0.040 0.000 1.940 481 A HA -0.179 4.130 4.320 -0.018 0.000 0.221 481 A C 2.139 179.773 177.584 0.082 0.000 1.190 481 A CA 2.515 54.589 52.037 0.061 0.000 0.647 481 A CB -1.088 17.945 19.000 0.054 0.000 0.821 481 A HN 0.948 nan 8.150 nan 0.000 0.457 482 E N -0.219 120.015 120.200 0.057 0.000 2.005 482 E HA -0.166 4.173 4.350 -0.018 0.000 0.198 482 E C 2.102 178.755 176.600 0.089 0.000 1.010 482 E CA 1.396 57.831 56.400 0.059 0.000 0.825 482 E CB -0.280 29.435 29.700 0.025 0.000 0.769 482 E HN 0.545 nan 8.360 nan 0.000 0.456 483 E N 0.323 120.556 120.200 0.056 0.000 2.136 483 E HA -0.257 4.083 4.350 -0.018 0.000 0.208 483 E C 2.312 178.948 176.600 0.061 0.000 1.035 483 E CA 1.256 57.684 56.400 0.047 0.000 0.838 483 E CB -0.592 29.120 29.700 0.020 0.000 0.748 483 E HN 0.384 nan 8.360 nan 0.000 0.459 484 I N -0.048 120.560 120.570 0.063 0.000 2.113 484 I HA -0.270 3.889 4.170 -0.018 0.000 0.238 484 I C 2.372 178.535 176.117 0.077 0.000 1.070 484 I CA 1.156 62.485 61.300 0.049 0.000 1.332 484 I CB -0.317 37.706 38.000 0.038 0.000 1.044 484 I HN -0.004 nan 8.210 nan 0.000 0.402 485 F N 1.962 121.917 119.950 0.007 0.000 2.120 485 F HA -0.324 4.192 4.527 -0.018 0.000 0.300 485 F C 2.488 178.301 175.800 0.021 0.000 1.095 485 F CA 1.328 59.338 58.000 0.017 0.000 1.249 485 F CB -0.676 38.341 39.000 0.028 0.000 0.995 485 F HN 0.078 nan 8.300 nan 0.000 0.480 486 A N 0.829 123.861 122.820 0.354 0.000 1.929 486 A HA -0.281 4.029 4.320 -0.018 0.000 0.221 486 A C 2.184 179.843 177.584 0.125 0.000 1.211 486 A CA 2.567 54.747 52.037 0.238 0.000 0.657 486 A CB -1.084 17.993 19.000 0.129 0.000 0.827 486 A HN 0.448 nan 8.150 nan 0.000 0.462 487 I N -0.882 119.714 120.570 0.043 0.000 2.270 487 I HA -0.048 4.111 4.170 -0.018 0.000 0.239 487 I C 2.968 179.039 176.117 -0.076 0.000 1.080 487 I CA 1.180 62.474 61.300 -0.011 0.000 1.383 487 I CB -2.025 35.961 38.000 -0.024 0.000 1.097 487 I HN 0.322 nan 8.210 nan 0.000 0.420 488 A N 2.581 125.309 122.820 -0.153 0.000 1.940 488 A HA -0.299 4.010 4.320 -0.018 0.000 0.221 488 A C 2.351 179.727 177.584 -0.347 0.000 1.190 488 A CA 2.915 54.796 52.037 -0.261 0.000 0.647 488 A CB -0.924 17.870 19.000 -0.344 0.000 0.821 488 A HN 0.660 nan 8.150 nan 0.000 0.457 489 K N -1.117 119.024 120.400 -0.432 0.000 2.063 489 K HA -0.183 4.127 4.320 -0.018 0.000 0.208 489 K C 1.686 178.254 176.600 -0.053 0.000 1.048 489 K CA 1.502 57.633 56.287 -0.260 0.000 0.928 489 K CB -0.308 32.316 32.500 0.206 0.000 0.713 489 K HN 0.352 nan 8.250 nan 0.000 0.442 490 E N 1.259 121.454 120.200 -0.008 0.000 2.017 490 E HA -0.141 4.198 4.350 -0.018 0.000 0.193 490 E C 2.155 178.735 176.600 -0.033 0.000 0.997 490 E CA 1.175 57.584 56.400 0.015 0.000 0.804 490 E CB -0.356 29.355 29.700 0.019 0.000 0.757 490 E HN 0.224 nan 8.360 nan 0.000 0.448 491 L N 0.724 121.908 121.223 -0.064 0.000 2.089 491 L HA -0.228 4.101 4.340 -0.018 0.000 0.213 491 L C 2.535 179.347 176.870 -0.097 0.000 1.079 491 L CA 1.114 55.912 54.840 -0.071 0.000 0.758 491 L CB -0.972 41.039 42.059 -0.080 0.000 0.891 491 L HN 0.149 nan 8.230 nan 0.000 0.433 492 L N -0.861 120.265 121.223 -0.162 0.000 2.056 492 L HA -0.153 4.177 4.340 -0.018 0.000 0.207 492 L C 2.532 179.292 176.870 -0.183 0.000 1.078 492 L CA 1.746 56.447 54.840 -0.231 0.000 0.749 492 L CB -0.669 41.132 42.059 -0.431 0.000 0.901 492 L HN 0.147 nan 8.230 nan 0.000 0.433 493 K N -0.705 119.629 120.400 -0.110 0.000 2.002 493 K HA -0.159 4.150 4.320 -0.018 0.000 0.209 493 K C 1.917 178.515 176.600 -0.003 0.000 1.048 493 K CA 2.075 58.372 56.287 0.017 0.000 0.930 493 K CB -0.577 31.994 32.500 0.118 0.000 0.714 493 K HN 0.426 nan 8.250 nan 0.000 0.438 494 T N 2.033 116.583 114.554 -0.006 0.000 2.718 494 T HA -0.179 4.160 4.350 -0.018 0.000 0.266 494 T C 1.542 176.244 174.700 0.003 0.000 1.033 494 T CA 1.714 63.816 62.100 0.002 0.000 1.151 494 T CB -0.147 68.718 68.868 -0.005 0.000 0.853 494 T HN 0.323 nan 8.240 nan 0.000 0.466 495 E N 0.758 120.948 120.200 -0.016 0.000 2.076 495 E HA 0.082 4.422 4.350 -0.018 0.000 0.190 495 E C 2.335 178.941 176.600 0.011 0.000 0.979 495 E CA 0.570 56.966 56.400 -0.007 0.000 0.807 495 E CB -0.406 29.277 29.700 -0.028 0.000 0.761 495 E HN 0.559 nan 8.360 nan 0.000 0.454 496 I N 1.702 122.266 120.570 -0.010 0.000 2.454 496 I HA -0.251 3.908 4.170 -0.018 0.000 0.254 496 I C 1.417 177.544 176.117 0.016 0.000 1.156 496 I CA 1.164 62.458 61.300 -0.010 0.000 1.433 496 I CB -0.334 37.637 38.000 -0.048 0.000 1.082 496 I HN -0.066 nan 8.210 nan 0.000 0.432 497 D N 1.394 121.813 120.400 0.033 0.000 2.144 497 D HA -0.022 4.607 4.640 -0.018 0.000 0.207 497 D C 2.363 178.767 176.300 0.173 0.000 0.970 497 D CA 1.332 55.407 54.000 0.124 0.000 0.853 497 D CB -0.388 40.464 40.800 0.087 0.000 1.007 497 D HN 0.236 nan 8.370 nan 0.000 0.469 498 A N 0.415 123.293 122.820 0.097 0.000 1.958 498 A HA -0.220 4.089 4.320 -0.018 0.000 0.221 498 A C 1.530 179.166 177.584 0.086 0.000 1.178 498 A CA 2.049 54.131 52.037 0.075 0.000 0.642 498 A CB -0.446 18.579 19.000 0.041 0.000 0.816 498 A HN 0.143 nan 8.150 nan 0.000 0.453 499 D N -2.535 117.930 120.400 0.108 0.000 2.440 499 D HA 0.266 4.895 4.640 -0.018 0.000 0.216 499 D C 0.082 176.524 176.300 0.236 0.000 1.150 499 D CA -0.501 53.568 54.000 0.114 0.000 0.832 499 D CB -0.166 40.681 40.800 0.078 0.000 0.992 499 D HN 0.432 nan 8.370 nan 0.000 0.502 500 F N 0.861 120.849 119.950 0.063 0.000 2.589 500 F HA 0.119 4.636 4.527 -0.017 0.000 0.352 500 F C -1.234 174.642 175.800 0.127 0.000 1.168 500 F CA -0.813 57.236 58.000 0.081 0.000 1.353 500 F CB 0.695 39.731 39.000 0.060 0.000 1.116 500 F HN 0.056 nan 8.300 nan 0.000 0.608 501 P HA -0.219 nan 4.420 nan 0.000 0.176 501 P C -1.538 175.833 177.300 0.117 0.000 0.557 501 P CA 0.973 64.066 63.100 -0.011 0.000 0.751 501 P CB -1.003 30.554 31.700 -0.239 0.000 0.601 502 H N -0.866 118.294 119.070 0.149 0.000 2.476 502 H HA 0.505 5.051 4.556 -0.018 0.000 0.328 502 H C -2.193 173.211 175.328 0.126 0.000 1.073 502 H CA -1.874 54.236 56.048 0.103 0.000 1.229 502 H CB 0.548 30.349 29.762 0.065 0.000 1.432 502 H HN -0.050 nan 8.280 nan 0.000 0.477 503 P HA 0.082 nan 4.420 nan 0.000 0.274 503 P C -0.429 176.933 177.300 0.104 0.000 1.237 503 P CA -0.432 62.739 63.100 0.118 0.000 0.793 503 P CB 0.925 32.668 31.700 0.071 0.000 0.977 504 L N 2.596 123.861 121.223 0.070 0.000 2.268 504 L HA 0.305 4.635 4.340 -0.018 0.000 0.289 504 L C 0.772 177.667 176.870 0.041 0.000 1.064 504 L CA -0.258 54.612 54.840 0.051 0.000 0.824 504 L CB 0.186 42.261 42.059 0.028 0.000 1.202 504 L HN 0.231 nan 8.230 nan 0.000 0.433 505 R N 4.055 124.579 120.500 0.041 0.000 2.429 505 R HA 0.316 4.645 4.340 -0.018 0.000 0.302 505 R C -0.769 175.552 176.300 0.036 0.000 1.268 505 R CA -0.564 55.557 56.100 0.035 0.000 1.090 505 R CB 0.076 30.392 30.300 0.027 0.000 1.102 505 R HN 0.376 nan 8.270 nan 0.000 0.522 506 L N 1.551 122.817 121.223 0.073 0.000 2.379 506 L HA 0.345 4.675 4.340 -0.018 0.000 0.269 506 L C 1.566 178.574 176.870 0.230 0.000 1.084 506 L CA 0.172 55.089 54.840 0.127 0.000 0.802 506 L CB 1.039 43.208 42.059 0.184 0.000 1.175 506 L HN 0.453 nan 8.230 nan 0.000 0.448 507 R N 1.231 121.798 120.500 0.112 0.000 2.435 507 R HA 0.398 4.728 4.340 -0.018 0.000 0.221 507 R C -0.854 175.146 176.300 -0.500 0.000 0.885 507 R CA 0.047 56.124 56.100 -0.038 0.000 1.018 507 R CB 0.782 30.967 30.300 -0.193 0.000 1.259 507 R HN 0.479 nan 8.270 nan 0.000 0.597 508 L N 0.757 121.757 121.223 -0.371 0.000 2.582 508 L HA 0.516 4.845 4.340 -0.018 0.000 0.257 508 L C -2.205 174.585 176.870 -0.133 0.000 0.974 508 L CA -0.656 53.879 54.840 -0.509 0.000 0.851 508 L CB 2.156 44.033 42.059 -0.303 0.000 1.424 508 L HN 0.212 nan 8.230 nan 0.000 0.412 509 M N 2.148 121.707 119.600 -0.068 0.000 2.531 509 M HA 0.799 5.269 4.480 -0.018 0.000 0.286 509 M C -1.111 175.188 176.300 -0.001 0.000 1.232 509 M CA -0.161 55.157 55.300 0.031 0.000 0.877 509 M CB 2.634 35.316 32.600 0.137 0.000 1.726 509 M HN 0.889 nan 8.290 nan 0.000 0.463 510 G N 1.240 110.032 108.800 -0.013 0.000 2.698 510 G HA2 0.653 4.602 3.960 -0.018 0.000 0.293 510 G HA3 0.653 4.602 3.960 -0.018 0.000 0.293 510 G C -2.308 172.576 174.900 -0.027 0.000 1.437 510 G CA -0.565 44.525 45.100 -0.016 0.000 0.852 510 G HN 0.670 nan 8.290 nan 0.000 0.499 511 V N 1.046 120.948 119.914 -0.020 0.000 2.532 511 V HA 0.590 4.699 4.120 -0.018 0.000 0.294 511 V C -0.210 175.881 176.094 -0.006 0.000 1.036 511 V CA -0.878 61.406 62.300 -0.027 0.000 0.876 511 V CB 1.519 33.320 31.823 -0.037 0.000 1.012 511 V HN 0.774 nan 8.190 nan 0.000 0.432 512 R N 3.709 124.207 120.500 -0.003 0.000 2.387 512 R HA 0.652 4.981 4.340 -0.018 0.000 0.314 512 R C -1.584 174.732 176.300 0.026 0.000 0.958 512 R CA -0.744 55.369 56.100 0.021 0.000 0.846 512 R CB 1.950 32.264 30.300 0.023 0.000 1.147 512 R HN 0.656 nan 8.270 nan 0.000 0.447 513 I N 3.200 123.803 120.570 0.054 0.000 2.359 513 I HA 0.314 4.473 4.170 -0.018 0.000 0.294 513 I C -0.538 175.651 176.117 0.120 0.000 0.987 513 I CA 0.350 61.662 61.300 0.020 0.000 1.225 513 I CB 1.611 39.593 38.000 -0.031 0.000 1.366 513 I HN 0.802 nan 8.210 nan 0.000 0.466 514 S N 2.914 118.627 115.700 0.022 0.000 2.880 514 S HA 0.677 5.136 4.470 -0.018 0.000 0.308 514 S C -0.271 174.303 174.600 -0.044 0.000 1.195 514 S CA -0.386 57.941 58.200 0.212 0.000 0.866 514 S CB 1.110 64.429 63.200 0.198 0.000 1.254 514 S HN 0.704 nan 8.310 nan 0.000 0.571 515 S N 0.183 115.988 115.700 0.174 0.000 3.766 515 S HA -0.099 4.360 4.470 -0.018 0.000 0.416 515 S C -0.811 173.798 174.600 0.015 0.000 0.902 515 S CA 0.165 58.415 58.200 0.083 0.000 1.283 515 S CB -2.026 61.166 63.200 -0.012 0.000 0.891 515 S HN 0.552 nan 8.310 nan 0.000 0.556 516 F N 1.978 121.931 119.950 0.004 0.000 2.385 516 F HA 0.410 4.927 4.527 -0.018 0.000 0.336 516 F C -0.129 175.675 175.800 0.006 0.000 1.100 516 F CA -2.007 55.997 58.000 0.006 0.000 1.116 516 F CB 0.126 39.130 39.000 0.006 0.000 1.166 516 F HN 0.057 nan 8.300 nan 0.000 0.511 517 P HA -0.210 nan 4.420 nan 0.000 0.223 517 P C 0.288 177.649 177.300 0.101 0.000 1.151 517 P CA 0.859 64.016 63.100 0.096 0.000 0.787 517 P CB 0.119 31.855 31.700 0.060 0.000 0.788 518 N N 1.228 120.010 118.700 0.137 0.000 2.701 518 N HA -0.162 4.567 4.740 -0.018 0.000 0.250 518 N C -0.927 174.616 175.510 0.054 0.000 1.046 518 N CA 1.569 54.671 53.050 0.086 0.000 0.733 518 N CB -0.988 37.534 38.487 0.059 0.000 0.973 518 N HN 0.246 nan 8.380 nan 0.000 0.541 519 E N -1.382 118.851 120.200 0.055 0.000 7.516 519 E HA -0.224 4.115 4.350 -0.018 0.000 0.417 519 E C 0.209 176.828 176.600 0.031 0.000 0.487 519 E CA 1.065 57.487 56.400 0.038 0.000 0.890 519 E CB -1.269 28.448 29.700 0.029 0.000 0.951 519 E HN 0.774 nan 8.360 nan 0.000 0.265 520 E N 0.975 121.191 120.200 0.026 0.000 2.462 520 E HA 0.496 4.836 4.350 -0.018 0.000 0.255 520 E C 0.260 176.870 176.600 0.016 0.000 1.311 520 E CA 0.356 56.768 56.400 0.021 0.000 1.629 520 E CB 0.005 29.717 29.700 0.020 0.000 1.510 520 E HN 0.664 nan 8.360 nan 0.000 0.438 521 D N 0.000 120.409 120.400 0.016 0.000 6.856 521 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 521 D CA 0.000 nan 54.000 nan 0.000 0.868 521 D CB 0.000 nan 40.800 nan 0.000 0.688 521 D HN 0.000 nan 8.370 nan 0.000 0.683