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 3mmw_1_D DATA FIRST_RESID 3 DATA SEQUENCE VDPFERNKIL GRGINIGNAL EAPNEGDWGV VIKDEFFDII KEAGFSHVRI DATA SEQUENCE PIRWSTHAYA FPPYKIMDRF FKRVDEVING ALKRGLAVVI NIHHYEELMN DATA SEQUENCE DPEEHKERFL ALWKQIADRY KDYPETLFFE ILNEPHGNLT PEKWNELLEE DATA SEQUENCE ALKVIRSIDK KHTIIIGTAE WGGISALEKL SVPKWEKNSI VTIHYYNPFE DATA SEQUENCE FTHQGAEWVE GSEKWLGRKW GSPDDQKHLI EEFNFIEEWS KKNKRPIYIG DATA SEQUENCE EFGAYRKADL ESRIKWTSFV VREMEKRRWS WAYWEFCSGF GVYDTLRKTW DATA SEQUENCE NKDLLEALI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 3 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 4 D N 9.023 129.440 120.400 0.029 0.000 2.359 4 D HA 0.558 5.207 4.640 0.015 0.000 0.230 4 D C -1.228 175.118 176.300 0.076 0.000 1.118 4 D CA -2.017 52.029 54.000 0.077 0.000 0.844 4 D CB 2.369 43.225 40.800 0.094 0.000 1.059 4 D HN 0.390 nan 8.370 nan 0.000 0.493 5 P HA -0.100 nan 4.420 nan 0.000 0.221 5 P C 1.306 178.566 177.300 -0.066 0.000 1.150 5 P CA 0.679 63.757 63.100 -0.037 0.000 0.800 5 P CB 0.079 31.701 31.700 -0.131 0.000 0.787 6 F N 0.692 120.664 119.950 0.037 0.000 2.293 6 F HA -0.068 4.468 4.527 0.016 0.000 0.300 6 F C 2.447 178.273 175.800 0.043 0.000 1.086 6 F CA 1.032 59.058 58.000 0.044 0.000 1.375 6 F CB -0.457 38.565 39.000 0.038 0.000 1.045 6 F HN -0.119 nan 8.300 nan 0.000 0.516 7 E N -0.032 120.285 120.200 0.195 0.000 2.112 7 E HA -0.052 4.307 4.350 0.015 0.000 0.190 7 E C 2.371 179.028 176.600 0.096 0.000 0.979 7 E CA 0.472 56.944 56.400 0.121 0.000 0.814 7 E CB -0.203 29.548 29.700 0.085 0.000 0.762 7 E HN 0.276 nan 8.360 nan 0.000 0.460 8 R N 1.063 121.619 120.500 0.093 0.000 2.096 8 R HA -0.086 4.263 4.340 0.015 0.000 0.235 8 R C 1.957 178.356 176.300 0.165 0.000 1.127 8 R CA 0.812 57.000 56.100 0.148 0.000 0.968 8 R CB -0.709 29.675 30.300 0.139 0.000 0.861 8 R HN 0.138 nan 8.270 nan 0.000 0.440 9 N N 1.306 120.042 118.700 0.059 0.000 2.205 9 N HA -0.165 4.584 4.740 0.015 0.000 0.186 9 N C 1.582 177.086 175.510 -0.011 0.000 1.015 9 N CA 1.304 54.330 53.050 -0.039 0.000 0.862 9 N CB -0.048 38.424 38.487 -0.025 0.000 0.986 9 N HN 0.203 nan 8.380 nan 0.000 0.429 10 K N -0.022 120.410 120.400 0.054 0.000 2.097 10 K HA 0.022 4.351 4.320 0.015 0.000 0.205 10 K C 1.888 178.507 176.600 0.031 0.000 1.050 10 K CA 0.787 57.106 56.287 0.053 0.000 0.938 10 K CB -0.032 32.511 32.500 0.071 0.000 0.718 10 K HN 0.180 nan 8.250 nan 0.000 0.442 11 I N 0.896 121.497 120.570 0.052 0.000 2.252 11 I HA -0.272 3.906 4.170 0.015 0.000 0.245 11 I C 2.215 178.347 176.117 0.024 0.000 1.102 11 I CA 0.472 61.812 61.300 0.066 0.000 1.385 11 I CB -0.218 37.856 38.000 0.124 0.000 1.064 11 I HN 0.182 nan 8.210 nan 0.000 0.414 12 L N 0.853 122.019 121.223 -0.096 0.000 1.956 12 L HA -0.081 4.268 4.340 0.015 0.000 0.216 12 L C 1.651 178.443 176.870 -0.130 0.000 1.073 12 L CA 2.209 56.808 54.840 -0.402 0.000 0.762 12 L CB -1.348 40.165 42.059 -0.909 0.000 0.889 12 L HN 0.467 nan 8.230 nan 0.000 0.433 13 G N -0.604 108.136 108.800 -0.099 0.000 2.594 13 G HA2 -0.398 3.571 3.960 0.015 0.000 0.297 13 G HA3 -0.398 3.571 3.960 0.015 0.000 0.297 13 G C -0.020 174.782 174.900 -0.162 0.000 1.273 13 G CA 0.662 45.719 45.100 -0.071 0.000 0.974 13 G HN 0.849 nan 8.290 nan 0.000 0.552 14 R N 0.653 120.919 120.500 -0.391 0.000 2.390 14 R HA 0.641 4.990 4.340 0.015 0.000 0.291 14 R C 0.422 176.452 176.300 -0.450 0.000 1.070 14 R CA -0.021 55.486 56.100 -0.989 0.000 1.014 14 R CB 1.173 30.782 30.300 -1.150 0.000 1.007 14 R HN 1.459 nan 8.270 nan 0.000 0.466 15 G N 1.663 110.161 108.800 -0.503 0.000 2.827 15 G HA2 0.609 4.578 3.960 0.015 0.000 0.296 15 G HA3 0.609 4.578 3.960 0.015 0.000 0.296 15 G C -1.680 173.099 174.900 -0.202 0.000 1.362 15 G CA -0.968 43.782 45.100 -0.584 0.000 0.809 15 G HN 0.608 nan 8.290 nan 0.000 0.522 16 I N -0.194 120.140 120.570 -0.393 0.000 2.752 16 I HA 0.375 4.554 4.170 0.015 0.000 0.295 16 I C -1.096 174.961 176.117 -0.100 0.000 1.219 16 I CA -1.060 60.108 61.300 -0.220 0.000 1.030 16 I CB 2.266 39.923 38.000 -0.571 0.000 1.259 16 I HN 0.383 nan 8.210 nan 0.000 0.423 17 N N 6.933 125.628 118.700 -0.008 0.000 2.514 17 N HA 0.395 5.144 4.740 0.015 0.000 0.277 17 N C -0.815 174.609 175.510 -0.144 0.000 1.126 17 N CA 0.009 53.042 53.050 -0.029 0.000 0.978 17 N CB 1.556 40.026 38.487 -0.029 0.000 1.106 17 N HN 0.409 nan 8.380 nan 0.000 0.461 18 I N 1.950 122.464 120.570 -0.094 0.000 2.317 18 I HA 0.222 4.401 4.170 0.015 0.000 0.286 18 I C 1.113 177.158 176.117 -0.121 0.000 1.119 18 I CA -0.433 60.818 61.300 -0.082 0.000 1.228 18 I CB 0.626 38.611 38.000 -0.025 0.000 1.476 18 I HN 0.389 nan 8.210 nan 0.000 0.514 19 G N 2.506 111.109 108.800 -0.328 0.000 2.531 19 G HA2 0.273 4.242 3.960 0.015 0.000 0.313 19 G HA3 0.273 4.242 3.960 0.015 0.000 0.313 19 G C 0.231 175.068 174.900 -0.104 0.000 1.238 19 G CA -0.698 44.194 45.100 -0.346 0.000 0.994 19 G HN 0.739 nan 8.290 nan 0.000 0.493 20 N N -1.744 117.023 118.700 0.111 0.000 2.708 20 N HA -0.224 4.525 4.740 0.015 0.000 0.249 20 N C 0.578 176.199 175.510 0.184 0.000 1.097 20 N CA 0.537 53.757 53.050 0.283 0.000 0.710 20 N CB -0.558 38.050 38.487 0.202 0.000 1.032 20 N HN 0.754 nan 8.380 nan 0.000 0.551 21 A N -0.367 122.507 122.820 0.089 0.000 2.085 21 A HA 0.456 4.785 4.320 0.015 0.000 0.202 21 A C 1.241 178.807 177.584 -0.030 0.000 2.124 21 A CA -0.240 51.817 52.037 0.034 0.000 1.584 21 A CB -0.147 18.878 19.000 0.042 0.000 1.136 21 A HN 0.087 nan 8.150 nan 0.000 0.493 22 L N 1.260 122.465 121.223 -0.030 0.000 2.465 22 L HA -0.024 4.325 4.340 0.015 0.000 0.224 22 L C 2.072 178.909 176.870 -0.055 0.000 1.145 22 L CA 1.196 56.014 54.840 -0.037 0.000 0.834 22 L CB -0.090 41.927 42.059 -0.070 0.000 0.944 22 L HN 0.763 nan 8.230 nan 0.000 0.451 23 E N 0.675 120.831 120.200 -0.074 0.000 2.479 23 E HA 0.092 4.451 4.350 0.015 0.000 0.193 23 E C 0.702 177.141 176.600 -0.269 0.000 1.049 23 E CA 0.087 56.464 56.400 -0.040 0.000 0.870 23 E CB 0.213 29.900 29.700 -0.021 0.000 0.944 23 E HN 0.241 nan 8.360 nan 0.000 0.492 24 A N 2.269 124.724 122.820 -0.609 0.000 2.296 24 A HA 0.352 4.681 4.320 0.015 0.000 0.264 24 A C -1.516 175.622 177.584 -0.743 0.000 1.097 24 A CA -1.104 50.107 52.037 -1.376 0.000 0.811 24 A CB 0.085 18.336 19.000 -1.248 0.000 1.072 24 A HN -0.048 nan 8.150 nan 0.000 0.495 25 P HA -0.083 nan 4.420 nan 0.000 0.216 25 P C 0.020 177.134 177.300 -0.309 0.000 1.153 25 P CA 1.366 64.224 63.100 -0.404 0.000 0.858 25 P CB 0.114 31.641 31.700 -0.288 0.000 0.789 26 N N -1.254 117.309 118.700 -0.227 0.000 2.242 26 N HA 0.099 4.848 4.740 0.015 0.000 0.292 26 N C -0.798 174.663 175.510 -0.081 0.000 1.125 26 N CA -0.612 52.408 53.050 -0.050 0.000 0.783 26 N CB 1.766 40.239 38.487 -0.024 0.000 1.558 26 N HN -0.046 nan 8.380 nan 0.000 0.472 27 E N 0.078 120.272 120.200 -0.009 0.000 2.480 27 E HA 0.163 4.522 4.350 0.015 0.000 0.258 27 E C 0.801 177.388 176.600 -0.023 0.000 0.984 27 E CA 1.034 57.418 56.400 -0.027 0.000 0.930 27 E CB 0.108 29.800 29.700 -0.013 0.000 0.936 27 E HN 0.830 nan 8.360 nan 0.000 0.466 28 G N 4.648 113.440 108.800 -0.012 0.000 2.254 28 G HA2 -0.267 3.702 3.960 0.015 0.000 0.225 28 G HA3 -0.267 3.702 3.960 0.015 0.000 0.225 28 G C 0.751 175.675 174.900 0.040 0.000 1.003 28 G CA 0.257 45.368 45.100 0.019 0.000 0.622 28 G HN 0.655 nan 8.290 nan 0.000 0.507 29 D N -0.220 120.175 120.400 -0.007 0.000 2.182 29 D HA -0.051 4.598 4.640 0.015 0.000 0.201 29 D C 1.426 177.891 176.300 0.275 0.000 0.986 29 D CA 1.187 55.211 54.000 0.039 0.000 0.847 29 D CB -0.125 40.602 40.800 -0.121 0.000 0.942 29 D HN 0.619 nan 8.370 nan 0.000 0.467 30 W N -0.195 121.106 121.300 0.002 0.000 3.102 30 W HA 0.478 5.138 4.660 0.000 0.000 0.401 30 W C 1.343 177.861 176.519 -0.001 0.000 1.070 30 W CA 0.127 57.470 57.345 -0.003 0.000 1.921 30 W CB -0.110 29.349 29.460 -0.002 0.000 1.118 30 W HN 0.094 nan 8.180 nan 0.000 0.647 31 G N -0.414 108.502 108.800 0.193 0.000 2.201 31 G HA2 -0.203 3.766 3.960 0.015 0.000 0.212 31 G HA3 -0.203 3.766 3.960 0.015 0.000 0.212 31 G C -0.419 174.535 174.900 0.090 0.000 0.994 31 G CA -0.082 45.085 45.100 0.111 0.000 0.644 31 G HN -0.008 nan 8.290 nan 0.000 0.508 32 V N 1.033 121.010 119.914 0.105 0.000 2.531 32 V HA 0.703 4.832 4.120 0.015 0.000 0.301 32 V C -0.011 176.137 176.094 0.091 0.000 1.034 32 V CA -0.848 61.519 62.300 0.113 0.000 0.865 32 V CB 2.013 33.907 31.823 0.119 0.000 0.995 32 V HN 0.316 nan 8.190 nan 0.000 0.424 33 V N 5.619 125.582 119.914 0.083 0.000 2.459 33 V HA 0.473 4.602 4.120 0.015 0.000 0.295 33 V C 0.058 176.140 176.094 -0.019 0.000 1.029 33 V CA -0.594 61.714 62.300 0.014 0.000 0.874 33 V CB 1.988 33.792 31.823 -0.031 0.000 0.985 33 V HN 0.716 nan 8.190 nan 0.000 0.438 34 I N 5.788 126.328 120.570 -0.051 0.000 2.483 34 I HA 0.152 4.331 4.170 0.015 0.000 0.291 34 I C 0.430 176.276 176.117 -0.453 0.000 1.112 34 I CA -0.172 61.040 61.300 -0.147 0.000 1.350 34 I CB 0.047 38.025 38.000 -0.036 0.000 1.419 34 I HN 0.436 nan 8.210 nan 0.000 0.523 35 K N 4.790 124.538 120.400 -1.087 0.000 2.218 35 K HA 0.053 4.382 4.320 0.015 0.000 0.276 35 K C 0.664 176.833 176.600 -0.719 0.000 1.022 35 K CA -0.230 55.503 56.287 -0.924 0.000 0.946 35 K CB 1.035 32.831 32.500 -1.173 0.000 1.000 35 K HN 0.471 nan 8.250 nan 0.000 0.468 36 D N 2.250 122.457 120.400 -0.321 0.000 2.149 36 D HA -0.202 4.447 4.640 0.015 0.000 0.198 36 D C 1.337 177.586 176.300 -0.084 0.000 0.990 36 D CA 1.524 55.477 54.000 -0.077 0.000 0.839 36 D CB 0.444 41.271 40.800 0.044 0.000 0.948 36 D HN 0.621 nan 8.370 nan 0.000 0.460 37 E N -0.166 119.951 120.200 -0.138 0.000 2.338 37 E HA -0.192 4.167 4.350 0.015 0.000 0.197 37 E C 1.733 178.365 176.600 0.053 0.000 1.007 37 E CA 0.424 56.819 56.400 -0.009 0.000 0.849 37 E CB -0.716 28.998 29.700 0.024 0.000 0.774 37 E HN 0.330 nan 8.360 nan 0.000 0.506 38 F N 1.184 120.954 119.950 -0.300 0.000 2.154 38 F HA -0.114 4.421 4.527 0.014 0.000 0.301 38 F C 1.982 177.507 175.800 -0.458 0.000 1.087 38 F CA 0.557 58.291 58.000 -0.444 0.000 1.274 38 F CB -1.069 37.535 39.000 -0.660 0.000 1.009 38 F HN -0.026 nan 8.300 nan 0.000 0.485 39 F N 0.325 120.318 119.950 0.071 0.000 2.234 39 F HA -0.135 4.400 4.527 0.014 0.000 0.299 39 F C 2.211 178.032 175.800 0.034 0.000 1.087 39 F CA 0.766 58.771 58.000 0.009 0.000 1.340 39 F CB -1.118 37.888 39.000 0.011 0.000 1.031 39 F HN -0.048 nan 8.300 nan 0.000 0.500 40 D N 0.610 121.133 120.400 0.204 0.000 2.084 40 D HA -0.146 4.503 4.640 0.015 0.000 0.194 40 D C 2.493 178.883 176.300 0.149 0.000 0.990 40 D CA 1.374 55.467 54.000 0.156 0.000 0.826 40 D CB -0.519 40.360 40.800 0.132 0.000 0.971 40 D HN 0.241 nan 8.370 nan 0.000 0.453 41 I N 0.876 121.526 120.570 0.134 0.000 2.208 41 I HA -0.252 3.927 4.170 0.015 0.000 0.245 41 I C 2.456 178.735 176.117 0.269 0.000 1.097 41 I CA 0.918 62.316 61.300 0.163 0.000 1.363 41 I CB -0.177 37.810 38.000 -0.022 0.000 1.051 41 I HN -0.048 nan 8.210 nan 0.000 0.413 42 I N 0.222 120.879 120.570 0.146 0.000 2.353 42 I HA -0.231 3.948 4.170 0.015 0.000 0.248 42 I C 2.518 178.797 176.117 0.269 0.000 1.119 42 I CA 0.976 62.403 61.300 0.211 0.000 1.417 42 I CB -0.204 37.741 38.000 -0.092 0.000 1.078 42 I HN 0.104 nan 8.210 nan 0.000 0.421 43 K N 1.492 122.004 120.400 0.187 0.000 2.057 43 K HA -0.161 4.168 4.320 0.015 0.000 0.206 43 K C 1.848 178.512 176.600 0.106 0.000 1.050 43 K CA 1.571 57.946 56.287 0.146 0.000 0.935 43 K CB -0.140 32.432 32.500 0.121 0.000 0.715 43 K HN 0.253 nan 8.250 nan 0.000 0.439 44 E N -0.624 119.645 120.200 0.115 0.000 2.204 44 E HA -0.136 4.223 4.350 0.015 0.000 0.195 44 E C 1.571 178.180 176.600 0.015 0.000 0.990 44 E CA 1.006 57.453 56.400 0.078 0.000 0.821 44 E CB -0.094 29.675 29.700 0.115 0.000 0.750 44 E HN 0.414 nan 8.360 nan 0.000 0.477 45 A N -0.091 122.736 122.820 0.010 0.000 2.167 45 A HA 0.222 4.551 4.320 0.015 0.000 0.214 45 A C 1.788 179.186 177.584 -0.310 0.000 1.151 45 A CA 0.950 52.854 52.037 -0.222 0.000 0.735 45 A CB -0.086 18.680 19.000 -0.390 0.000 0.802 45 A HN 0.347 nan 8.150 nan 0.000 0.467 46 G N -2.426 106.268 108.800 -0.177 0.000 2.184 46 G HA2 -0.179 3.790 3.960 0.015 0.000 0.206 46 G HA3 -0.179 3.790 3.960 0.015 0.000 0.206 46 G C -0.020 174.719 174.900 -0.268 0.000 0.995 46 G CA -0.143 44.817 45.100 -0.233 0.000 0.651 46 G HN 0.266 nan 8.290 nan 0.000 0.511 47 F N 1.012 120.925 119.950 -0.062 0.000 2.410 47 F HA 0.578 5.115 4.527 0.016 0.000 0.334 47 F C 1.691 177.452 175.800 -0.065 0.000 1.134 47 F CA 0.693 58.644 58.000 -0.082 0.000 1.227 47 F CB 1.673 40.627 39.000 -0.076 0.000 1.194 47 F HN 0.026 nan 8.300 nan 0.000 0.571 48 S N -0.066 115.703 115.700 0.116 0.000 2.483 48 S HA 0.018 4.497 4.470 0.015 0.000 0.221 48 S C -0.045 174.650 174.600 0.159 0.000 1.030 48 S CA 0.116 58.374 58.200 0.097 0.000 0.925 48 S CB -0.288 62.949 63.200 0.061 0.000 0.795 48 S HN 0.758 nan 8.310 nan 0.000 0.511 49 H N -0.617 118.489 119.070 0.060 0.000 2.990 49 H HA 0.623 5.187 4.556 0.014 0.000 0.343 49 H C -1.332 174.025 175.328 0.050 0.000 1.270 49 H CA -0.650 55.421 56.048 0.039 0.000 1.118 49 H CB 1.312 31.059 29.762 -0.026 0.000 1.861 49 H HN 0.087 nan 8.280 nan 0.000 0.544 50 V N -0.121 119.869 119.914 0.126 0.000 2.604 50 V HA 0.612 4.741 4.120 0.015 0.000 0.305 50 V C 0.075 176.328 176.094 0.265 0.000 1.043 50 V CA -1.109 61.236 62.300 0.075 0.000 0.888 50 V CB 1.749 33.642 31.823 0.115 0.000 0.995 50 V HN 0.895 nan 8.190 nan 0.000 0.429 51 R N 4.381 125.031 120.500 0.250 0.000 2.265 51 R HA 0.646 4.995 4.340 0.015 0.000 0.319 51 R C -1.070 175.366 176.300 0.228 0.000 1.006 51 R CA -0.732 55.562 56.100 0.324 0.000 0.880 51 R CB 1.187 31.744 30.300 0.428 0.000 1.077 51 R HN 0.804 nan 8.270 nan 0.000 0.454 52 I N 6.859 127.567 120.570 0.230 0.000 2.428 52 I HA 0.312 4.491 4.170 0.015 0.000 0.279 52 I C -2.308 173.915 176.117 0.177 0.000 1.040 52 I CA -2.958 58.441 61.300 0.165 0.000 1.171 52 I CB 1.064 39.145 38.000 0.135 0.000 1.312 52 I HN 0.424 nan 8.210 nan 0.000 0.470 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.427 176.884 177.300 0.019 0.000 1.209 53 P CA 0.360 63.488 63.100 0.047 0.000 0.763 53 P CB 0.611 32.108 31.700 -0.337 0.000 0.816 54 I N 3.218 123.847 120.570 0.099 0.000 2.533 54 I HA 0.400 4.579 4.170 0.015 0.000 0.290 54 I C 0.488 176.574 176.117 -0.051 0.000 1.056 54 I CA -0.816 60.437 61.300 -0.079 0.000 1.057 54 I CB 2.585 40.398 38.000 -0.313 0.000 1.240 54 I HN 0.089 nan 8.210 nan 0.000 0.423 55 R N 4.711 125.142 120.500 -0.115 0.000 2.369 55 R HA 0.248 4.597 4.340 0.015 0.000 0.310 55 R C -0.253 175.916 176.300 -0.218 0.000 1.141 55 R CA -0.249 55.806 56.100 -0.074 0.000 1.116 55 R CB 0.414 30.663 30.300 -0.084 0.000 1.135 55 R HN 0.650 nan 8.270 nan 0.000 0.529 56 W N 1.180 122.411 121.300 -0.115 0.000 2.518 56 W HA -0.087 4.581 4.660 0.014 0.000 0.273 56 W C 2.222 178.506 176.519 -0.392 0.000 1.247 56 W CA 0.814 58.020 57.345 -0.231 0.000 1.288 56 W CB 0.183 29.496 29.460 -0.245 0.000 1.107 56 W HN 0.548 nan 8.180 nan 0.000 0.586 57 S N -0.511 115.018 115.700 -0.284 0.000 2.399 57 S HA -0.186 4.292 4.470 0.015 0.000 0.231 57 S C 1.579 175.915 174.600 -0.441 0.000 1.022 57 S CA 1.661 59.551 58.200 -0.517 0.000 0.983 57 S CB -1.305 61.361 63.200 -0.889 0.000 0.803 57 S HN 0.303 nan 8.310 nan 0.000 0.480 58 T N -1.722 112.504 114.554 -0.547 0.000 3.144 58 T HA 0.239 4.598 4.350 0.015 0.000 0.249 58 T C 0.237 174.344 174.700 -0.988 0.000 1.089 58 T CA 0.048 61.726 62.100 -0.703 0.000 0.989 58 T CB -0.508 67.910 68.868 -0.749 0.000 0.992 58 T HN 0.691 nan 8.240 nan 0.000 0.540 59 H N 0.528 119.293 119.070 -0.508 0.000 2.637 59 H HA 0.723 5.292 4.556 0.020 0.000 0.245 59 H C 0.121 175.236 175.328 -0.355 0.000 1.190 59 H CA -0.378 55.343 56.048 -0.545 0.000 0.934 59 H CB 0.631 29.741 29.762 -1.087 0.000 1.950 59 H HN 0.501 nan 8.280 nan 0.000 0.614 60 A N 0.039 122.710 122.820 -0.248 0.000 2.572 60 A HA 0.503 4.832 4.320 0.015 0.000 0.295 60 A C -1.431 176.051 177.584 -0.170 0.000 1.072 60 A CA -0.762 51.176 52.037 -0.165 0.000 0.691 60 A CB 0.958 19.920 19.000 -0.063 0.000 1.291 60 A HN 0.231 nan 8.150 nan 0.000 0.404 61 Y N 0.617 120.944 120.300 0.044 0.000 2.480 61 Y HA 0.272 4.831 4.550 0.016 0.000 0.338 61 Y C 1.661 177.612 175.900 0.085 0.000 1.220 61 Y CA 1.067 59.203 58.100 0.060 0.000 1.430 61 Y CB 0.988 39.494 38.460 0.077 0.000 1.311 61 Y HN 0.804 nan 8.280 nan 0.000 0.575 62 A N 2.767 125.683 122.820 0.161 0.000 2.067 62 A HA 0.083 4.412 4.320 0.015 0.000 0.217 62 A C -0.061 177.395 177.584 -0.214 0.000 1.156 62 A CA 0.765 52.730 52.037 -0.120 0.000 0.683 62 A CB -0.292 18.452 19.000 -0.426 0.000 0.808 62 A HN 0.546 nan 8.150 nan 0.000 0.455 63 F N -1.177 118.861 119.950 0.147 0.000 2.556 63 F HA 0.514 5.050 4.527 0.015 0.000 0.327 63 F C -2.403 173.022 175.800 -0.625 0.000 1.059 63 F CA -3.010 54.924 58.000 -0.110 0.000 0.953 63 F CB 0.744 39.700 39.000 -0.073 0.000 1.227 63 F HN -0.232 nan 8.300 nan 0.000 0.478 64 P HA -0.020 nan 4.420 nan 0.000 0.263 64 P C -1.976 175.109 177.300 -0.359 0.000 1.175 64 P CA -0.481 62.103 63.100 -0.860 0.000 0.761 64 P CB -0.030 31.429 31.700 -0.402 0.000 0.794 65 P HA 0.120 nan 4.420 nan 0.000 0.258 65 P C -0.747 176.524 177.300 -0.048 0.000 1.416 65 P CA -0.418 62.560 63.100 -0.202 0.000 0.927 65 P CB -0.168 31.505 31.700 -0.046 0.000 1.444 66 Y N -1.923 118.447 120.300 0.117 0.000 3.389 66 Y HA -0.248 4.310 4.550 0.013 0.000 0.213 66 Y C 0.679 176.658 175.900 0.132 0.000 1.272 66 Y CA 0.051 58.226 58.100 0.125 0.000 1.444 66 Y CB -2.888 35.616 38.460 0.074 0.000 1.445 66 Y HN 0.128 nan 8.280 nan 0.000 0.583 67 K N 1.279 121.861 120.400 0.303 0.000 2.447 67 K HA 0.305 4.634 4.320 0.015 0.000 0.281 67 K C 0.306 177.055 176.600 0.248 0.000 1.031 67 K CA -0.188 56.267 56.287 0.280 0.000 1.019 67 K CB 0.302 32.974 32.500 0.288 0.000 0.918 67 K HN 0.376 nan 8.250 nan 0.000 0.476 68 I N 5.364 126.010 120.570 0.128 0.000 2.556 68 I HA -0.020 4.159 4.170 0.015 0.000 0.284 68 I C 0.717 176.898 176.117 0.106 0.000 1.114 68 I CA 0.029 61.333 61.300 0.007 0.000 1.418 68 I CB 0.767 38.572 38.000 -0.325 0.000 1.394 68 I HN 0.576 nan 8.210 nan 0.000 0.552 69 M N 5.023 124.655 119.600 0.053 0.000 2.252 69 M HA -0.067 4.422 4.480 0.015 0.000 0.348 69 M C 1.162 177.589 176.300 0.211 0.000 1.334 69 M CA 0.281 55.642 55.300 0.100 0.000 1.071 69 M CB 0.299 32.905 32.600 0.011 0.000 1.763 69 M HN 0.547 nan 8.290 nan 0.000 0.452 70 D N 2.151 122.684 120.400 0.220 0.000 2.123 70 D HA -0.188 4.461 4.640 0.015 0.000 0.196 70 D C 1.886 178.311 176.300 0.208 0.000 0.992 70 D CA 1.736 55.880 54.000 0.239 0.000 0.833 70 D CB 0.104 41.005 40.800 0.168 0.000 0.954 70 D HN 0.607 nan 8.370 nan 0.000 0.455 71 R N -1.214 119.378 120.500 0.154 0.000 2.091 71 R HA -0.166 4.182 4.340 0.015 0.000 0.238 71 R C 2.289 178.654 176.300 0.108 0.000 1.136 71 R CA 1.191 57.359 56.100 0.112 0.000 0.959 71 R CB -0.590 29.763 30.300 0.088 0.000 0.856 71 R HN 0.249 nan 8.270 nan 0.000 0.437 72 F N 0.144 120.074 119.950 -0.032 0.000 2.186 72 F HA -0.126 4.413 4.527 0.021 0.000 0.299 72 F C 1.752 177.542 175.800 -0.016 0.000 1.090 72 F CA 1.073 58.978 58.000 -0.158 0.000 1.307 72 F CB -0.310 38.492 39.000 -0.330 0.000 1.019 72 F HN -0.041 nan 8.300 nan 0.000 0.489 73 F N 1.299 121.310 119.950 0.102 0.000 2.126 73 F HA -0.189 4.349 4.527 0.018 0.000 0.299 73 F C 2.307 178.111 175.800 0.006 0.000 1.096 73 F CA 1.585 59.651 58.000 0.109 0.000 1.255 73 F CB -0.837 38.245 39.000 0.135 0.000 0.997 73 F HN -0.075 nan 8.300 nan 0.000 0.479 74 K N -0.771 119.746 120.400 0.195 0.000 2.097 74 K HA -0.200 4.129 4.320 0.015 0.000 0.206 74 K C 2.190 178.797 176.600 0.011 0.000 1.049 74 K CA 1.161 57.504 56.287 0.093 0.000 0.933 74 K CB -0.163 32.378 32.500 0.068 0.000 0.717 74 K HN -0.034 nan 8.250 nan 0.000 0.442 75 R N 1.363 121.797 120.500 -0.110 0.000 2.073 75 R HA -0.095 4.254 4.340 0.015 0.000 0.234 75 R C 1.876 178.038 176.300 -0.230 0.000 1.134 75 R CA 1.428 57.400 56.100 -0.214 0.000 0.952 75 R CB -0.803 29.270 30.300 -0.379 0.000 0.850 75 R HN -0.027 nan 8.270 nan 0.000 0.433 76 V N 1.379 121.102 119.914 -0.318 0.000 2.343 76 V HA -0.228 3.901 4.120 0.015 0.000 0.247 76 V C 1.694 177.815 176.094 0.046 0.000 1.051 76 V CA 2.179 64.373 62.300 -0.177 0.000 1.036 76 V CB -0.654 31.098 31.823 -0.118 0.000 0.654 76 V HN 0.316 nan 8.190 nan 0.000 0.451 77 D N -0.025 120.477 120.400 0.170 0.000 2.106 77 D HA -0.228 4.421 4.640 0.015 0.000 0.191 77 D C 2.183 178.562 176.300 0.133 0.000 0.997 77 D CA 1.801 55.938 54.000 0.229 0.000 0.834 77 D CB -0.266 40.668 40.800 0.223 0.000 0.956 77 D HN 0.603 nan 8.370 nan 0.000 0.448 78 E N 0.249 120.489 120.200 0.068 0.000 2.085 78 E HA -0.159 4.200 4.350 0.015 0.000 0.194 78 E C 2.058 178.689 176.600 0.051 0.000 0.994 78 E CA 0.912 57.340 56.400 0.047 0.000 0.801 78 E CB 0.127 29.838 29.700 0.019 0.000 0.743 78 E HN 0.043 nan 8.360 nan 0.000 0.453 79 V N 1.090 121.028 119.914 0.040 0.000 2.307 79 V HA -0.253 3.876 4.120 0.015 0.000 0.245 79 V C 2.373 178.449 176.094 -0.030 0.000 1.045 79 V CA 1.636 63.995 62.300 0.098 0.000 1.024 79 V CB -0.369 31.499 31.823 0.075 0.000 0.651 79 V HN 0.326 nan 8.190 nan 0.000 0.449 80 I N 0.518 121.067 120.570 -0.036 0.000 2.142 80 I HA -0.245 3.934 4.170 0.015 0.000 0.240 80 I C 2.365 178.430 176.117 -0.087 0.000 1.078 80 I CA 1.652 62.911 61.300 -0.069 0.000 1.343 80 I CB -0.559 37.400 38.000 -0.068 0.000 1.046 80 I HN 0.357 nan 8.210 nan 0.000 0.405 81 N N 1.084 119.789 118.700 0.007 0.000 2.289 81 N HA -0.115 4.634 4.740 0.015 0.000 0.184 81 N C 1.852 177.283 175.510 -0.131 0.000 1.016 81 N CA 1.474 54.511 53.050 -0.023 0.000 0.872 81 N CB -0.538 37.970 38.487 0.035 0.000 0.973 81 N HN 0.463 nan 8.380 nan 0.000 0.433 82 G N 0.669 109.352 108.800 -0.195 0.000 2.418 82 G HA2 -0.149 3.820 3.960 0.015 0.000 0.217 82 G HA3 -0.149 3.820 3.960 0.015 0.000 0.217 82 G C 1.665 176.107 174.900 -0.763 0.000 1.158 82 G CA 1.053 45.989 45.100 -0.273 0.000 0.771 82 G HN 0.431 nan 8.290 nan 0.000 0.545 83 A N 0.527 122.578 122.820 -1.281 0.000 1.872 83 A HA 0.214 4.543 4.320 0.015 0.000 0.214 83 A C 2.372 179.729 177.584 -0.380 0.000 1.187 83 A CA 0.927 52.307 52.037 -1.096 0.000 0.614 83 A CB -0.416 18.059 19.000 -0.875 0.000 0.826 83 A HN 0.312 nan 8.150 nan 0.000 0.442 84 L N -0.520 120.553 121.223 -0.250 0.000 2.261 84 L HA -0.167 4.182 4.340 0.015 0.000 0.216 84 L C 2.525 179.345 176.870 -0.084 0.000 1.114 84 L CA 1.569 56.344 54.840 -0.107 0.000 0.777 84 L CB -0.305 41.719 42.059 -0.059 0.000 0.910 84 L HN 0.454 nan 8.230 nan 0.000 0.440 85 K N 0.211 120.547 120.400 -0.107 0.000 2.296 85 K HA -0.094 4.235 4.320 0.015 0.000 0.200 85 K C 1.781 178.367 176.600 -0.024 0.000 1.048 85 K CA 0.598 56.851 56.287 -0.056 0.000 0.966 85 K CB 0.271 32.743 32.500 -0.047 0.000 0.754 85 K HN 0.074 nan 8.250 nan 0.000 0.466 86 R N -0.784 119.701 120.500 -0.025 0.000 2.310 86 R HA 0.116 4.465 4.340 0.015 0.000 0.202 86 R C 0.826 177.140 176.300 0.023 0.000 0.933 86 R CA 0.740 56.855 56.100 0.025 0.000 1.054 86 R CB 0.475 30.820 30.300 0.075 0.000 0.985 86 R HN 0.432 nan 8.270 nan 0.000 0.489 87 G N -0.044 108.758 108.800 0.003 0.000 2.157 87 G HA2 -0.269 3.700 3.960 0.015 0.000 0.248 87 G HA3 -0.269 3.700 3.960 0.015 0.000 0.248 87 G C -0.077 174.841 174.900 0.029 0.000 0.979 87 G CA -0.181 44.927 45.100 0.014 0.000 0.650 87 G HN 0.207 nan 8.290 nan 0.000 0.529 88 L N 0.983 122.220 121.223 0.023 0.000 2.380 88 L HA 0.622 4.971 4.340 0.015 0.000 0.273 88 L C 1.245 178.153 176.870 0.064 0.000 1.138 88 L CA -0.070 54.802 54.840 0.053 0.000 0.832 88 L CB 1.099 43.185 42.059 0.045 0.000 1.124 88 L HN 0.355 nan 8.230 nan 0.000 0.454 89 A N 3.666 126.562 122.820 0.127 0.000 2.313 89 A HA 0.644 4.973 4.320 0.015 0.000 0.261 89 A C -0.444 177.250 177.584 0.184 0.000 1.090 89 A CA -0.335 51.804 52.037 0.171 0.000 0.807 89 A CB 0.768 19.893 19.000 0.209 0.000 1.055 89 A HN 0.444 nan 8.150 nan 0.000 0.492 90 V N 1.102 121.141 119.914 0.207 0.000 2.612 90 V HA 0.353 4.482 4.120 0.015 0.000 0.301 90 V C -0.732 175.502 176.094 0.234 0.000 1.059 90 V CA -0.516 61.892 62.300 0.179 0.000 0.886 90 V CB 1.658 33.532 31.823 0.085 0.000 1.007 90 V HN 0.643 nan 8.190 nan 0.000 0.426 91 V N 6.393 126.439 119.914 0.221 0.000 2.350 91 V HA 0.532 4.661 4.120 0.015 0.000 0.276 91 V C 0.014 176.286 176.094 0.297 0.000 1.028 91 V CA -0.379 62.071 62.300 0.249 0.000 0.860 91 V CB 1.352 33.294 31.823 0.199 0.000 0.990 91 V HN 0.791 nan 8.190 nan 0.000 0.453 92 I N 3.292 124.070 120.570 0.347 0.000 2.525 92 I HA 0.829 5.008 4.170 0.015 0.000 0.301 92 I C -0.281 176.145 176.117 0.515 0.000 0.992 92 I CA -0.452 61.076 61.300 0.380 0.000 1.162 92 I CB 2.077 40.275 38.000 0.331 0.000 1.332 92 I HN 0.662 nan 8.210 nan 0.000 0.458 93 N N 4.836 123.846 118.700 0.517 0.000 3.278 93 N HA 0.565 5.314 4.740 0.015 0.000 0.307 93 N C -1.405 174.456 175.510 0.585 0.000 1.551 93 N CA -0.931 52.475 53.050 0.593 0.000 0.794 93 N CB 1.346 40.155 38.487 0.536 0.000 1.770 93 N HN 0.712 nan 8.380 nan 0.000 0.612 94 I N -0.033 120.879 120.570 0.570 0.000 2.362 94 I HA 0.274 4.453 4.170 0.015 0.000 0.289 94 I C -0.838 175.542 176.117 0.438 0.000 0.994 94 I CA -0.506 61.114 61.300 0.534 0.000 1.158 94 I CB 0.861 39.164 38.000 0.506 0.000 1.315 94 I HN 0.580 nan 8.210 nan 0.000 0.451 95 H N 4.337 123.566 119.070 0.265 0.000 2.667 95 H HA 0.373 4.937 4.556 0.013 0.000 0.353 95 H C -0.648 174.757 175.328 0.128 0.000 1.072 95 H CA -0.325 55.792 56.048 0.116 0.000 1.214 95 H CB 0.861 30.671 29.762 0.080 0.000 1.600 95 H HN 0.648 nan 8.280 nan 0.000 0.527 96 H N 2.288 121.522 119.070 0.272 0.000 2.819 96 H HA -0.250 4.318 4.556 0.021 0.000 0.315 96 H C -1.028 174.418 175.328 0.196 0.000 1.242 96 H CA 0.400 56.596 56.048 0.248 0.000 1.157 96 H CB -1.035 28.900 29.762 0.290 0.000 1.451 96 H HN 0.387 nan 8.280 nan 0.000 0.430 97 Y N 2.282 122.653 120.300 0.118 0.000 2.632 97 Y HA 0.093 4.649 4.550 0.010 0.000 0.336 97 Y C 1.075 176.931 175.900 -0.074 0.000 1.237 97 Y CA -0.894 57.218 58.100 0.019 0.000 1.595 97 Y CB 0.005 38.481 38.460 0.027 0.000 1.508 97 Y HN 0.298 nan 8.280 nan 0.000 0.480 98 E N 2.479 122.814 120.200 0.225 0.000 2.077 98 E HA -0.214 4.145 4.350 0.015 0.000 0.193 98 E C 1.372 177.925 176.600 -0.078 0.000 0.989 98 E CA 1.424 57.868 56.400 0.074 0.000 0.800 98 E CB 0.203 29.958 29.700 0.090 0.000 0.746 98 E HN 0.680 nan 8.360 nan 0.000 0.452 99 E N 0.762 120.899 120.200 -0.106 0.000 2.150 99 E HA -0.118 4.241 4.350 0.015 0.000 0.193 99 E C 1.970 178.173 176.600 -0.662 0.000 0.985 99 E CA 0.245 56.420 56.400 -0.374 0.000 0.814 99 E CB -0.222 29.168 29.700 -0.517 0.000 0.752 99 E HN 0.086 nan 8.360 nan 0.000 0.466 100 L N -0.023 120.652 121.223 -0.913 0.000 2.056 100 L HA -0.137 4.212 4.340 0.015 0.000 0.207 100 L C 1.783 178.325 176.870 -0.547 0.000 1.078 100 L CA 1.548 55.844 54.840 -0.908 0.000 0.749 100 L CB -0.197 41.067 42.059 -1.325 0.000 0.901 100 L HN 0.138 nan 8.230 nan 0.000 0.433 101 M N -0.613 118.685 119.600 -0.503 0.000 2.175 101 M HA -0.115 4.374 4.480 0.015 0.000 0.264 101 M C 1.746 177.839 176.300 -0.345 0.000 1.063 101 M CA 1.271 56.260 55.300 -0.518 0.000 1.119 101 M CB -1.481 30.674 32.600 -0.741 0.000 1.377 101 M HN 0.341 nan 8.290 nan 0.000 0.415 102 N N -0.032 118.518 118.700 -0.250 0.000 2.415 102 N HA -0.039 4.710 4.740 0.015 0.000 0.176 102 N C 0.032 175.478 175.510 -0.107 0.000 1.042 102 N CA 0.728 53.693 53.050 -0.142 0.000 0.902 102 N CB 0.218 38.655 38.487 -0.084 0.000 0.986 102 N HN 0.281 nan 8.380 nan 0.000 0.447 103 D N -0.517 119.806 120.400 -0.128 0.000 3.060 103 D HA 0.169 4.818 4.640 0.015 0.000 0.326 103 D C -2.011 174.266 176.300 -0.037 0.000 1.253 103 D CA -1.470 52.509 54.000 -0.035 0.000 0.737 103 D CB 0.870 41.708 40.800 0.065 0.000 1.260 103 D HN -0.046 nan 8.370 nan 0.000 0.542 104 P HA -0.109 nan 4.420 nan 0.000 0.219 104 P C 1.048 178.314 177.300 -0.057 0.000 1.150 104 P CA 0.917 63.936 63.100 -0.134 0.000 0.814 104 P CB 0.737 32.346 31.700 -0.150 0.000 0.787 105 E N 0.443 120.626 120.200 -0.027 0.000 2.058 105 E HA -0.183 4.175 4.350 0.015 0.000 0.194 105 E C 2.211 178.812 176.600 0.003 0.000 0.997 105 E CA 1.256 57.652 56.400 -0.006 0.000 0.801 105 E CB -0.727 28.972 29.700 -0.001 0.000 0.746 105 E HN 0.396 nan 8.360 nan 0.000 0.450 106 E N -0.592 119.612 120.200 0.006 0.000 2.152 106 E HA -0.121 4.238 4.350 0.015 0.000 0.192 106 E C 1.250 177.779 176.600 -0.118 0.000 0.983 106 E CA 0.568 56.947 56.400 -0.034 0.000 0.818 106 E CB 0.126 29.807 29.700 -0.032 0.000 0.758 106 E HN 0.395 nan 8.360 nan 0.000 0.467 107 H N -0.491 118.534 119.070 -0.076 0.000 2.539 107 H HA 0.047 4.611 4.556 0.013 0.000 0.269 107 H C 1.725 177.006 175.328 -0.079 0.000 0.980 107 H CA 0.289 56.272 56.048 -0.108 0.000 1.152 107 H CB 0.556 30.160 29.762 -0.263 0.000 1.407 107 H HN 0.091 nan 8.280 nan 0.000 0.564 108 K N 1.275 121.697 120.400 0.036 0.000 2.009 108 K HA -0.163 4.165 4.320 0.015 0.000 0.210 108 K C 1.715 178.385 176.600 0.118 0.000 1.049 108 K CA 1.454 57.791 56.287 0.083 0.000 0.929 108 K CB 0.325 32.860 32.500 0.060 0.000 0.714 108 K HN 0.087 nan 8.250 nan 0.000 0.440 109 E N 0.444 120.672 120.200 0.047 0.000 2.077 109 E HA -0.201 4.158 4.350 0.015 0.000 0.193 109 E C 2.127 178.623 176.600 -0.174 0.000 0.989 109 E CA 1.026 57.448 56.400 0.036 0.000 0.800 109 E CB -0.198 29.581 29.700 0.130 0.000 0.746 109 E HN 0.359 nan 8.360 nan 0.000 0.452 110 R N -0.118 120.078 120.500 -0.506 0.000 2.073 110 R HA -0.155 4.194 4.340 0.015 0.000 0.234 110 R C 2.323 178.506 176.300 -0.195 0.000 1.134 110 R CA 1.315 56.844 56.100 -0.952 0.000 0.952 110 R CB -0.442 29.440 30.300 -0.696 0.000 0.850 110 R HN 0.131 nan 8.270 nan 0.000 0.433 111 F N 1.117 121.055 119.950 -0.021 0.000 2.095 111 F HA -0.163 4.373 4.527 0.014 0.000 0.298 111 F C 1.701 177.573 175.800 0.121 0.000 1.104 111 F CA 1.560 59.643 58.000 0.138 0.000 1.232 111 F CB -0.228 38.861 39.000 0.148 0.000 0.987 111 F HN 0.001 nan 8.300 nan 0.000 0.475 112 L N -0.246 121.028 121.223 0.084 0.000 2.141 112 L HA -0.161 4.188 4.340 0.015 0.000 0.209 112 L C 2.743 179.607 176.870 -0.011 0.000 1.094 112 L CA 1.024 55.881 54.840 0.028 0.000 0.763 112 L CB -1.175 40.950 42.059 0.110 0.000 0.908 112 L HN 0.248 nan 8.230 nan 0.000 0.437 113 A N 0.153 122.964 122.820 -0.014 0.000 1.930 113 A HA -0.108 4.221 4.320 0.015 0.000 0.217 113 A C 2.257 179.800 177.584 -0.068 0.000 1.175 113 A CA 1.099 53.156 52.037 0.033 0.000 0.627 113 A CB -0.531 18.591 19.000 0.204 0.000 0.815 113 A HN 0.333 nan 8.150 nan 0.000 0.443 114 L N -2.645 118.458 121.223 -0.200 0.000 2.017 114 L HA -0.224 4.125 4.340 0.015 0.000 0.208 114 L C 2.595 179.123 176.870 -0.570 0.000 1.073 114 L CA 1.504 56.093 54.840 -0.419 0.000 0.745 114 L CB -0.520 41.228 42.059 -0.519 0.000 0.894 114 L HN 0.611 nan 8.230 nan 0.000 0.432 115 W N 0.412 121.444 121.300 -0.448 0.000 2.402 115 W HA -0.156 4.514 4.660 0.016 0.000 0.286 115 W C 2.752 179.094 176.519 -0.295 0.000 1.221 115 W CA 0.805 57.894 57.345 -0.427 0.000 1.257 115 W CB 0.075 29.270 29.460 -0.442 0.000 1.120 115 W HN 0.046 nan 8.180 nan 0.000 0.551 116 K N 0.487 120.902 120.400 0.024 0.000 2.032 116 K HA -0.261 4.068 4.320 0.015 0.000 0.209 116 K C 1.895 178.478 176.600 -0.028 0.000 1.048 116 K CA 1.838 58.133 56.287 0.014 0.000 0.927 116 K CB -0.213 32.302 32.500 0.026 0.000 0.712 116 K HN 0.218 nan 8.250 nan 0.000 0.441 117 Q N 0.114 119.877 119.800 -0.062 0.000 2.079 117 Q HA -0.104 4.245 4.340 0.015 0.000 0.200 117 Q C 2.189 178.152 176.000 -0.062 0.000 0.974 117 Q CA 1.499 57.287 55.803 -0.026 0.000 0.840 117 Q CB -0.053 28.717 28.738 0.054 0.000 0.898 117 Q HN 0.349 nan 8.270 nan 0.000 0.430 118 I N 0.760 121.203 120.570 -0.212 0.000 2.179 118 I HA -0.277 3.902 4.170 0.015 0.000 0.242 118 I C 2.464 178.428 176.117 -0.255 0.000 1.088 118 I CA 1.054 62.183 61.300 -0.286 0.000 1.357 118 I CB -0.436 37.108 38.000 -0.761 0.000 1.051 118 I HN 0.152 nan 8.210 nan 0.000 0.409 119 A N 0.296 122.986 122.820 -0.217 0.000 1.908 119 A HA -0.315 4.014 4.320 0.015 0.000 0.218 119 A C 2.003 179.565 177.584 -0.035 0.000 1.181 119 A CA 2.447 54.385 52.037 -0.166 0.000 0.627 119 A CB -0.787 18.195 19.000 -0.031 0.000 0.818 119 A HN 0.462 nan 8.150 nan 0.000 0.445 120 D N -1.032 119.320 120.400 -0.079 0.000 2.144 120 D HA -0.157 4.492 4.640 0.015 0.000 0.200 120 D C 2.117 178.313 176.300 -0.174 0.000 0.978 120 D CA 1.358 55.311 54.000 -0.078 0.000 0.833 120 D CB -0.099 40.656 40.800 -0.074 0.000 0.961 120 D HN 0.430 nan 8.370 nan 0.000 0.470 121 R N -1.353 118.909 120.500 -0.397 0.000 2.092 121 R HA -0.116 4.233 4.340 0.015 0.000 0.231 121 R C 0.968 176.893 176.300 -0.625 0.000 1.119 121 R CA 1.262 56.925 56.100 -0.728 0.000 0.970 121 R CB -0.164 29.278 30.300 -1.430 0.000 0.864 121 R HN 0.262 nan 8.270 nan 0.000 0.440 122 Y N 0.538 120.752 120.300 -0.143 0.000 2.584 122 Y HA 0.193 4.752 4.550 0.014 0.000 0.254 122 Y C 1.151 177.183 175.900 0.219 0.000 1.177 122 Y CA -0.417 57.601 58.100 -0.138 0.000 1.216 122 Y CB 0.237 38.551 38.460 -0.244 0.000 1.172 122 Y HN 0.101 nan 8.280 nan 0.000 0.529 123 K N -0.565 120.037 120.400 0.336 0.000 2.211 123 K HA -0.150 4.179 4.320 0.015 0.000 0.204 123 K C -0.039 176.824 176.600 0.438 0.000 1.047 123 K CA 1.994 58.527 56.287 0.409 0.000 0.935 123 K CB -0.015 32.627 32.500 0.237 0.000 0.728 123 K HN 0.103 nan 8.250 nan 0.000 0.452 124 D N -0.353 120.280 120.400 0.389 0.000 2.424 124 D HA 0.094 4.743 4.640 0.015 0.000 0.220 124 D C -0.507 175.997 176.300 0.340 0.000 1.150 124 D CA -0.169 54.004 54.000 0.289 0.000 0.831 124 D CB 0.011 40.909 40.800 0.163 0.000 0.981 124 D HN 0.071 nan 8.370 nan 0.000 0.500 125 Y N 1.152 121.621 120.300 0.282 0.000 2.330 125 Y HA 0.204 4.763 4.550 0.016 0.000 0.341 125 Y C -1.587 174.463 175.900 0.251 0.000 1.278 125 Y CA -1.964 56.270 58.100 0.224 0.000 1.453 125 Y CB -0.259 38.313 38.460 0.186 0.000 1.342 125 Y HN -0.141 nan 8.280 nan 0.000 0.590 126 P HA -0.027 nan 4.420 nan 0.000 0.269 126 P C 0.013 177.374 177.300 0.102 0.000 1.211 126 P CA 0.328 63.483 63.100 0.092 0.000 0.781 126 P CB 0.509 32.227 31.700 0.030 0.000 0.877 127 E N -0.109 120.040 120.200 -0.084 0.000 2.401 127 E HA -0.126 4.233 4.350 0.015 0.000 0.199 127 E C 1.111 177.556 176.600 -0.258 0.000 1.023 127 E CA 1.315 57.578 56.400 -0.228 0.000 0.859 127 E CB -0.597 28.969 29.700 -0.223 0.000 0.780 127 E HN 0.593 nan 8.360 nan 0.000 0.523 128 T N -0.765 113.719 114.554 -0.116 0.000 3.148 128 T HA 0.072 4.431 4.350 0.015 0.000 0.253 128 T C 0.493 175.176 174.700 -0.028 0.000 1.134 128 T CA -0.224 61.845 62.100 -0.052 0.000 1.051 128 T CB 0.010 68.909 68.868 0.051 0.000 0.959 128 T HN -0.073 nan 8.240 nan 0.000 0.525 129 L N 1.761 122.912 121.223 -0.120 0.000 2.276 129 L HA 0.614 4.963 4.340 0.015 0.000 0.286 129 L C -1.312 175.291 176.870 -0.445 0.000 1.061 129 L CA -1.252 53.499 54.840 -0.148 0.000 0.807 129 L CB 0.137 42.077 42.059 -0.199 0.000 1.177 129 L HN 0.089 nan 8.230 nan 0.000 0.429 130 F N 4.808 124.635 119.950 -0.204 0.000 2.508 130 F HA 0.508 5.044 4.527 0.014 0.000 0.325 130 F C -0.537 175.264 175.800 0.003 0.000 1.090 130 F CA -0.411 57.468 58.000 -0.201 0.000 0.945 130 F CB 1.369 40.284 39.000 -0.142 0.000 1.156 130 F HN 0.190 nan 8.300 nan 0.000 0.463 131 F N 1.502 121.592 119.950 0.232 0.000 2.334 131 F HA 0.280 4.816 4.527 0.016 0.000 0.367 131 F C 0.271 176.204 175.800 0.221 0.000 1.115 131 F CA -1.470 56.689 58.000 0.265 0.000 1.116 131 F CB 0.934 39.984 39.000 0.083 0.000 1.230 131 F HN 0.421 nan 8.300 nan 0.000 0.484 132 E N 4.165 124.713 120.200 0.580 0.000 2.115 132 E HA 0.295 4.654 4.350 0.015 0.000 0.282 132 E C 0.901 177.847 176.600 0.578 0.000 0.987 132 E CA -0.230 56.448 56.400 0.464 0.000 0.797 132 E CB 0.738 30.713 29.700 0.459 0.000 1.086 132 E HN 0.667 nan 8.360 nan 0.000 0.397 133 I N 3.692 124.480 120.570 0.363 0.000 2.091 133 I HA -0.206 3.973 4.170 0.015 0.000 0.239 133 I C 0.714 177.345 176.117 0.858 0.000 1.061 133 I CA 1.184 62.739 61.300 0.423 0.000 1.317 133 I CB -0.128 38.061 38.000 0.315 0.000 1.031 133 I HN 0.442 nan 8.210 nan 0.000 0.401 134 L N 0.112 121.683 121.223 0.580 0.000 2.588 134 L HA 0.340 4.689 4.340 0.015 0.000 0.263 134 L C -0.688 176.197 176.870 0.025 0.000 0.935 134 L CA -0.454 54.592 54.840 0.343 0.000 0.891 134 L CB 1.345 43.508 42.059 0.174 0.000 1.318 134 L HN 0.006 nan 8.230 nan 0.000 0.409 135 N N 3.691 122.392 118.700 0.002 0.000 2.452 135 N HA 0.154 4.903 4.740 0.015 0.000 0.266 135 N C -0.584 174.749 175.510 -0.295 0.000 1.209 135 N CA 0.610 53.559 53.050 -0.167 0.000 0.929 135 N CB 0.329 38.528 38.487 -0.481 0.000 1.063 135 N HN 0.648 nan 8.380 nan 0.000 0.472 136 E N 0.302 120.307 120.200 -0.324 0.000 2.246 136 E HA -0.201 4.158 4.350 0.015 0.000 0.173 136 E C -2.170 174.193 176.600 -0.395 0.000 1.532 136 E CA -0.123 56.091 56.400 -0.310 0.000 0.672 136 E CB -1.280 28.374 29.700 -0.076 0.000 1.078 136 E HN 0.603 nan 8.360 nan 0.000 0.338 137 P HA -0.077 nan 4.420 nan 0.000 0.262 137 P C -0.219 176.705 177.300 -0.625 0.000 1.182 137 P CA 0.975 63.602 63.100 -0.787 0.000 0.761 137 P CB 0.464 31.424 31.700 -1.232 0.000 0.795 138 H N 0.535 119.174 119.070 -0.719 0.000 2.918 138 H HA 0.529 5.092 4.556 0.012 0.000 0.303 138 H C 0.483 175.478 175.328 -0.556 0.000 1.380 138 H CA -0.489 55.059 56.048 -0.833 0.000 1.134 138 H CB 0.488 29.167 29.762 -1.804 0.000 1.842 138 H HN 0.681 nan 8.280 nan 0.000 0.533 139 G N 0.920 109.557 108.800 -0.272 0.000 2.536 139 G HA2 -0.402 3.567 3.960 0.015 0.000 0.280 139 G HA3 -0.402 3.567 3.960 0.015 0.000 0.280 139 G C 0.505 175.319 174.900 -0.143 0.000 1.152 139 G CA 0.637 45.657 45.100 -0.133 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.330 118.937 118.700 -0.154 0.000 2.512 140 N HA 0.050 4.799 4.740 0.015 0.000 0.183 140 N C 1.169 176.594 175.510 -0.141 0.000 1.073 140 N CA 0.697 53.676 53.050 -0.118 0.000 0.911 140 N CB -0.123 38.307 38.487 -0.095 0.000 0.964 140 N HN 0.443 nan 8.380 nan 0.000 0.447 141 L N 2.471 123.560 121.223 -0.222 0.000 2.399 141 L HA 0.123 4.471 4.340 0.015 0.000 0.257 141 L C 0.543 177.324 176.870 -0.149 0.000 1.236 141 L CA -0.231 54.490 54.840 -0.199 0.000 1.144 141 L CB -0.844 41.032 42.059 -0.306 0.000 1.379 141 L HN 0.045 nan 8.230 nan 0.000 0.414 142 T N 1.430 115.940 114.554 -0.072 0.000 2.748 142 T HA 0.206 4.565 4.350 0.015 0.000 0.304 142 T C -1.539 173.179 174.700 0.031 0.000 1.041 142 T CA -1.088 60.993 62.100 -0.032 0.000 1.033 142 T CB 0.297 69.158 68.868 -0.011 0.000 0.995 142 T HN 0.319 nan 8.240 nan 0.000 0.536 143 P HA -0.115 nan 4.420 nan 0.000 0.216 143 P C 1.501 178.874 177.300 0.121 0.000 1.150 143 P CA 1.184 64.353 63.100 0.115 0.000 0.843 143 P CB 0.056 31.803 31.700 0.079 0.000 0.787 144 E N 0.115 120.355 120.200 0.067 0.000 2.072 144 E HA -0.195 4.164 4.350 0.015 0.000 0.191 144 E C 1.692 178.314 176.600 0.037 0.000 0.985 144 E CA 1.177 57.603 56.400 0.044 0.000 0.801 144 E CB -0.135 29.582 29.700 0.028 0.000 0.750 144 E HN 0.164 nan 8.360 nan 0.000 0.452 145 K N 0.049 120.476 120.400 0.045 0.000 2.217 145 K HA -0.121 4.208 4.320 0.015 0.000 0.202 145 K C 1.910 178.558 176.600 0.080 0.000 1.051 145 K CA 0.978 57.285 56.287 0.035 0.000 0.952 145 K CB -0.267 32.238 32.500 0.008 0.000 0.736 145 K HN 0.422 nan 8.250 nan 0.000 0.453 146 W N 2.271 123.517 121.300 -0.091 0.000 2.381 146 W HA -0.168 4.501 4.660 0.016 0.000 0.301 146 W C 1.087 177.573 176.519 -0.055 0.000 1.205 146 W CA 0.854 58.140 57.345 -0.099 0.000 1.285 146 W CB -0.076 29.315 29.460 -0.114 0.000 1.133 146 W HN 0.091 nan 8.180 nan 0.000 0.521 147 N N 1.122 119.704 118.700 -0.197 0.000 2.104 147 N HA -0.220 4.529 4.740 0.015 0.000 0.190 147 N C 1.458 176.824 175.510 -0.239 0.000 1.024 147 N CA 2.284 55.160 53.050 -0.290 0.000 0.853 147 N CB -0.727 37.694 38.487 -0.110 0.000 1.008 147 N HN 0.436 nan 8.380 nan 0.000 0.424 148 E N 0.229 120.354 120.200 -0.125 0.000 2.047 148 E HA -0.132 4.226 4.350 0.015 0.000 0.191 148 E C 1.898 178.444 176.600 -0.091 0.000 0.987 148 E CA 0.605 56.960 56.400 -0.075 0.000 0.799 148 E CB -0.152 29.532 29.700 -0.026 0.000 0.752 148 E HN 0.121 nan 8.360 nan 0.000 0.449 149 L N 1.310 122.471 121.223 -0.102 0.000 2.056 149 L HA -0.113 4.236 4.340 0.015 0.000 0.207 149 L C 2.192 178.977 176.870 -0.141 0.000 1.078 149 L CA 1.316 56.127 54.840 -0.048 0.000 0.749 149 L CB -0.454 41.623 42.059 0.029 0.000 0.901 149 L HN 0.202 nan 8.230 nan 0.000 0.433 150 L N -1.671 119.233 121.223 -0.531 0.000 2.131 150 L HA -0.116 4.233 4.340 0.015 0.000 0.210 150 L C 2.247 178.929 176.870 -0.313 0.000 1.092 150 L CA 2.084 56.527 54.840 -0.661 0.000 0.759 150 L CB -1.350 39.900 42.059 -1.349 0.000 0.903 150 L HN 0.410 nan 8.230 nan 0.000 0.435 151 E N 0.310 120.376 120.200 -0.224 0.000 2.072 151 E HA -0.232 4.127 4.350 0.015 0.000 0.191 151 E C 2.071 178.710 176.600 0.065 0.000 0.985 151 E CA 1.280 57.650 56.400 -0.049 0.000 0.801 151 E CB -0.099 29.605 29.700 0.006 0.000 0.750 151 E HN 0.709 nan 8.360 nan 0.000 0.452 152 E N 0.094 120.314 120.200 0.034 0.000 2.110 152 E HA -0.195 4.164 4.350 0.015 0.000 0.193 152 E C 1.947 178.593 176.600 0.076 0.000 0.988 152 E CA 1.039 57.482 56.400 0.070 0.000 0.804 152 E CB -0.109 29.636 29.700 0.075 0.000 0.745 152 E HN 0.375 nan 8.360 nan 0.000 0.458 153 A N 0.804 123.658 122.820 0.057 0.000 1.929 153 A HA -0.104 4.225 4.320 0.015 0.000 0.216 153 A C 2.144 179.688 177.584 -0.066 0.000 1.176 153 A CA 0.776 52.811 52.037 -0.004 0.000 0.628 153 A CB -0.498 18.507 19.000 0.008 0.000 0.816 153 A HN 0.127 nan 8.150 nan 0.000 0.444 154 L N -0.552 120.656 121.223 -0.026 0.000 2.042 154 L HA -0.240 4.109 4.340 0.015 0.000 0.210 154 L C 2.622 179.628 176.870 0.226 0.000 1.076 154 L CA 1.833 56.704 54.840 0.051 0.000 0.749 154 L CB -0.410 41.648 42.059 -0.002 0.000 0.893 154 L HN 0.365 nan 8.230 nan 0.000 0.432 155 K N -0.588 119.967 120.400 0.258 0.000 2.026 155 K HA -0.157 4.172 4.320 0.015 0.000 0.208 155 K C 2.028 178.665 176.600 0.062 0.000 1.048 155 K CA 1.326 57.698 56.287 0.142 0.000 0.929 155 K CB -0.305 32.230 32.500 0.058 0.000 0.713 155 K HN 0.077 nan 8.250 nan 0.000 0.439 156 V N 1.760 121.704 119.914 0.051 0.000 2.287 156 V HA -0.265 3.864 4.120 0.015 0.000 0.248 156 V C 2.171 178.287 176.094 0.036 0.000 1.053 156 V CA 1.746 64.068 62.300 0.036 0.000 1.027 156 V CB -0.361 31.486 31.823 0.040 0.000 0.646 156 V HN 0.276 nan 8.190 nan 0.000 0.447 157 I N -0.862 119.719 120.570 0.018 0.000 2.202 157 I HA -0.153 4.026 4.170 0.015 0.000 0.242 157 I C 2.636 178.805 176.117 0.086 0.000 1.091 157 I CA 1.125 62.441 61.300 0.026 0.000 1.368 157 I CB -0.413 37.547 38.000 -0.067 0.000 1.058 157 I HN 0.157 nan 8.210 nan 0.000 0.410 158 R N 0.809 121.371 120.500 0.104 0.000 2.189 158 R HA -0.059 4.290 4.340 0.015 0.000 0.223 158 R C 2.361 178.705 176.300 0.073 0.000 1.092 158 R CA 1.394 57.568 56.100 0.123 0.000 0.989 158 R CB -0.983 29.444 30.300 0.212 0.000 0.876 158 R HN 0.488 nan 8.270 nan 0.000 0.457 159 S N -0.647 115.080 115.700 0.045 0.000 2.515 159 S HA 0.047 4.525 4.470 0.015 0.000 0.231 159 S C 1.793 176.413 174.600 0.034 0.000 0.987 159 S CA 0.505 58.717 58.200 0.019 0.000 0.936 159 S CB -0.096 63.106 63.200 0.003 0.000 0.766 159 S HN 0.244 nan 8.310 nan 0.000 0.528 160 I N 0.109 120.714 120.570 0.058 0.000 3.565 160 I HA 0.290 4.469 4.170 0.015 0.000 0.287 160 I C -0.014 176.163 176.117 0.101 0.000 1.193 160 I CA 0.148 61.488 61.300 0.068 0.000 1.402 160 I CB 0.493 38.533 38.000 0.067 0.000 1.284 160 I HN 0.200 nan 8.210 nan 0.000 0.454 161 D N 1.275 121.756 120.400 0.135 0.000 2.736 161 D HA 0.231 4.880 4.640 0.015 0.000 0.243 161 D C -0.329 176.058 176.300 0.145 0.000 1.304 161 D CA -0.208 53.904 54.000 0.187 0.000 0.934 161 D CB 1.602 42.614 40.800 0.353 0.000 1.382 161 D HN 0.006 nan 8.370 nan 0.000 0.571 162 K N 2.842 123.292 120.400 0.085 0.000 2.438 162 K HA 0.127 4.456 4.320 0.015 0.000 0.205 162 K C 1.193 177.787 176.600 -0.011 0.000 1.033 162 K CA -0.156 56.161 56.287 0.049 0.000 1.089 162 K CB 1.386 33.910 32.500 0.040 0.000 0.857 162 K HN 0.206 nan 8.250 nan 0.000 0.522 163 K N 0.353 120.718 120.400 -0.058 0.000 2.240 163 K HA 0.061 4.390 4.320 0.015 0.000 0.202 163 K C -0.045 176.363 176.600 -0.320 0.000 1.053 163 K CA 0.337 56.495 56.287 -0.214 0.000 0.973 163 K CB 0.270 32.575 32.500 -0.326 0.000 0.924 163 K HN 0.113 nan 8.250 nan 0.000 0.477 164 H N 0.990 119.956 119.070 -0.173 0.000 2.683 164 H HA 0.108 4.673 4.556 0.016 0.000 0.339 164 H C -0.640 174.495 175.328 -0.322 0.000 1.081 164 H CA 0.011 55.825 56.048 -0.390 0.000 1.432 164 H CB 1.425 30.746 29.762 -0.736 0.000 1.462 164 H HN 0.008 nan 8.280 nan 0.000 0.557 165 T N 4.453 118.833 114.554 -0.290 0.000 2.870 165 T HA 0.200 4.559 4.350 0.015 0.000 0.300 165 T C 0.635 175.323 174.700 -0.021 0.000 0.989 165 T CA -0.125 61.891 62.100 -0.140 0.000 1.139 165 T CB 0.163 68.977 68.868 -0.090 0.000 0.920 165 T HN 0.339 nan 8.240 nan 0.000 0.537 166 I N 3.331 123.924 120.570 0.038 0.000 2.392 166 I HA 0.430 4.609 4.170 0.015 0.000 0.295 166 I C -0.032 176.144 176.117 0.098 0.000 0.985 166 I CA -0.771 60.575 61.300 0.078 0.000 1.221 166 I CB 1.386 39.392 38.000 0.011 0.000 1.366 166 I HN 0.446 nan 8.210 nan 0.000 0.467 167 I N 6.864 127.525 120.570 0.152 0.000 2.354 167 I HA 0.407 4.586 4.170 0.015 0.000 0.292 167 I C -0.515 175.712 176.117 0.183 0.000 0.989 167 I CA -0.398 61.001 61.300 0.164 0.000 1.188 167 I CB 1.302 39.429 38.000 0.212 0.000 1.342 167 I HN 0.341 nan 8.210 nan 0.000 0.457 168 I N 5.573 126.236 120.570 0.156 0.000 2.410 168 I HA 0.427 4.606 4.170 0.015 0.000 0.286 168 I C 0.655 176.897 176.117 0.207 0.000 1.009 168 I CA -0.368 61.055 61.300 0.205 0.000 1.111 168 I CB 1.706 39.768 38.000 0.105 0.000 1.262 168 I HN 0.604 nan 8.210 nan 0.000 0.443 169 G N 3.515 112.478 108.800 0.273 0.000 2.535 169 G HA2 0.592 4.561 3.960 0.015 0.000 0.303 169 G HA3 0.592 4.561 3.960 0.015 0.000 0.303 169 G C -0.117 174.848 174.900 0.109 0.000 1.237 169 G CA -0.299 44.837 45.100 0.060 0.000 0.986 169 G HN 0.552 nan 8.290 nan 0.000 0.494 170 T N -2.469 112.021 114.554 -0.108 0.000 2.927 170 T HA 0.711 5.070 4.350 0.015 0.000 0.281 170 T C 0.572 175.109 174.700 -0.272 0.000 0.998 170 T CA 0.043 62.090 62.100 -0.089 0.000 1.019 170 T CB 1.626 70.416 68.868 -0.131 0.000 1.061 170 T HN 0.926 nan 8.240 nan 0.000 0.518 171 A N 0.381 123.089 122.820 -0.187 0.000 2.336 171 A HA 0.554 4.883 4.320 0.015 0.000 0.278 171 A C 0.406 177.895 177.584 -0.158 0.000 1.371 171 A CA -0.625 51.248 52.037 -0.274 0.000 0.842 171 A CB -0.736 18.194 19.000 -0.116 0.000 1.363 171 A HN 1.045 nan 8.150 nan 0.000 0.517 172 E N -2.349 117.764 120.200 -0.144 0.000 2.228 172 E HA -0.278 4.081 4.350 0.015 0.000 0.213 172 E C -0.974 175.690 176.600 0.107 0.000 1.282 172 E CA 0.934 57.316 56.400 -0.030 0.000 0.707 172 E CB -1.678 28.045 29.700 0.038 0.000 1.150 172 E HN 0.689 nan 8.360 nan 0.000 0.362 173 W N -2.309 118.929 121.300 -0.103 0.000 2.046 173 W HA -0.269 4.396 4.660 0.009 0.000 0.263 173 W C 1.423 177.845 176.519 -0.161 0.000 1.048 173 W CA 1.063 58.327 57.345 -0.136 0.000 0.474 173 W CB -1.870 27.491 29.460 -0.167 0.000 2.069 173 W HN 0.871 nan 8.180 nan 0.000 1.264 174 G N -0.903 107.854 108.800 -0.072 0.000 2.136 174 G HA2 0.030 3.999 3.960 0.015 0.000 0.242 174 G HA3 0.030 3.999 3.960 0.015 0.000 0.242 174 G C 0.706 175.531 174.900 -0.124 0.000 0.989 174 G CA 0.202 45.170 45.100 -0.221 0.000 0.682 174 G HN 1.106 nan 8.290 nan 0.000 0.522 175 G N -0.243 108.564 108.800 0.011 0.000 2.574 175 G HA2 0.650 4.619 3.960 0.015 0.000 0.248 175 G HA3 0.650 4.619 3.960 0.015 0.000 0.248 175 G C 1.409 176.341 174.900 0.054 0.000 1.422 175 G CA -0.125 45.023 45.100 0.079 0.000 1.051 175 G HN 1.005 nan 8.290 nan 0.000 0.560 176 I N -1.485 119.158 120.570 0.122 0.000 3.059 176 I HA 0.029 4.207 4.170 0.015 0.000 0.270 176 I C 2.442 178.621 176.117 0.104 0.000 1.238 176 I CA 1.412 62.803 61.300 0.153 0.000 1.478 176 I CB -0.062 38.106 38.000 0.281 0.000 1.097 176 I HN 0.347 nan 8.210 nan 0.000 0.455 177 S N 2.193 117.924 115.700 0.052 0.000 2.419 177 S HA -0.053 4.426 4.470 0.015 0.000 0.235 177 S C 1.858 176.479 174.600 0.034 0.000 1.019 177 S CA 0.981 59.193 58.200 0.021 0.000 0.982 177 S CB -0.480 62.725 63.200 0.009 0.000 0.789 177 S HN 0.623 nan 8.310 nan 0.000 0.490 178 A N 0.064 122.901 122.820 0.029 0.000 2.470 178 A HA 0.574 4.903 4.320 0.015 0.000 0.251 178 A C 1.585 179.173 177.584 0.007 0.000 1.245 178 A CA -0.072 51.982 52.037 0.028 0.000 0.932 178 A CB -0.315 18.693 19.000 0.013 0.000 1.037 178 A HN 0.415 nan 8.150 nan 0.000 0.522 179 L N 0.404 121.609 121.223 -0.031 0.000 2.042 179 L HA -0.154 4.195 4.340 0.015 0.000 0.210 179 L C 2.088 178.839 176.870 -0.199 0.000 1.076 179 L CA 2.736 57.418 54.840 -0.263 0.000 0.749 179 L CB -0.351 41.495 42.059 -0.355 0.000 0.893 179 L HN 0.467 nan 8.230 nan 0.000 0.432 180 E N -0.104 120.159 120.200 0.105 0.000 2.204 180 E HA -0.213 4.146 4.350 0.015 0.000 0.195 180 E C 2.002 178.740 176.600 0.230 0.000 0.990 180 E CA 1.463 58.023 56.400 0.268 0.000 0.821 180 E CB -0.106 29.780 29.700 0.309 0.000 0.750 180 E HN 0.519 nan 8.360 nan 0.000 0.477 181 K N -0.455 120.033 120.400 0.146 0.000 2.418 181 K HA 0.059 4.388 4.320 0.015 0.000 0.195 181 K C 0.156 176.836 176.600 0.133 0.000 1.035 181 K CA -0.220 56.144 56.287 0.128 0.000 1.003 181 K CB 0.039 32.597 32.500 0.096 0.000 0.793 181 K HN 0.103 nan 8.250 nan 0.000 0.494 182 L N 1.263 122.570 121.223 0.141 0.000 2.455 182 L HA 0.043 4.392 4.340 0.015 0.000 0.272 182 L C -0.352 176.638 176.870 0.200 0.000 1.174 182 L CA 0.641 55.568 54.840 0.146 0.000 0.869 182 L CB 1.128 43.227 42.059 0.066 0.000 1.130 182 L HN -0.199 nan 8.230 nan 0.000 0.474 183 S N 4.400 120.149 115.700 0.082 0.000 2.596 183 S HA 0.650 5.129 4.470 0.015 0.000 0.318 183 S C -1.013 173.559 174.600 -0.048 0.000 1.097 183 S CA -0.682 57.541 58.200 0.039 0.000 1.080 183 S CB 0.840 64.040 63.200 -0.000 0.000 0.991 183 S HN 0.447 nan 8.310 nan 0.000 0.471 184 V N 7.471 127.364 119.914 -0.035 0.000 2.347 184 V HA 0.423 4.552 4.120 0.015 0.000 0.280 184 V C -2.172 173.786 176.094 -0.225 0.000 1.021 184 V CA -1.925 60.291 62.300 -0.140 0.000 0.847 184 V CB 1.066 32.844 31.823 -0.076 0.000 0.990 184 V HN 0.724 nan 8.190 nan 0.000 0.444 185 P HA 0.121 nan 4.420 nan 0.000 0.264 185 P C 0.690 177.699 177.300 -0.484 0.000 1.193 185 P CA -0.208 62.614 63.100 -0.462 0.000 0.763 185 P CB 0.611 31.797 31.700 -0.856 0.000 0.810 186 K N 2.782 123.040 120.400 -0.237 0.000 2.209 186 K HA -0.111 4.218 4.320 0.015 0.000 0.204 186 K C 1.778 178.334 176.600 -0.072 0.000 1.048 186 K CA 1.239 57.449 56.287 -0.128 0.000 0.940 186 K CB -0.431 32.049 32.500 -0.033 0.000 0.729 186 K HN 0.738 nan 8.250 nan 0.000 0.451 187 W N 1.936 123.223 121.300 -0.021 0.000 2.465 187 W HA -0.039 4.629 4.660 0.014 0.000 0.268 187 W C 0.281 176.789 176.519 -0.019 0.000 1.242 187 W CA -0.227 57.107 57.345 -0.019 0.000 1.248 187 W CB -0.538 28.910 29.460 -0.020 0.000 1.118 187 W HN -0.065 nan 8.180 nan 0.000 0.587 188 E N 2.540 122.441 120.200 -0.499 0.000 2.223 188 E HA 0.083 4.442 4.350 0.015 0.000 0.282 188 E C 0.485 176.979 176.600 -0.178 0.000 1.046 188 E CA 0.134 56.290 56.400 -0.408 0.000 0.857 188 E CB 0.868 30.107 29.700 -0.767 0.000 1.055 188 E HN -0.058 nan 8.360 nan 0.000 0.409 189 K N 3.666 124.031 120.400 -0.059 0.000 2.438 189 K HA 0.140 4.469 4.320 0.015 0.000 0.206 189 K C 0.007 176.591 176.600 -0.027 0.000 1.081 189 K CA -0.160 56.111 56.287 -0.026 0.000 1.053 189 K CB 0.478 32.990 32.500 0.020 0.000 0.908 189 K HN 0.285 nan 8.250 nan 0.000 0.556 190 N N 1.165 119.838 118.700 -0.044 0.000 2.646 190 N HA 0.123 4.872 4.740 0.015 0.000 0.303 190 N C -1.588 173.891 175.510 -0.051 0.000 1.921 190 N CA 0.005 53.030 53.050 -0.041 0.000 0.872 190 N CB 0.635 39.104 38.487 -0.030 0.000 1.327 190 N HN -0.190 nan 8.380 nan 0.000 0.492 191 S N 0.080 115.736 115.700 -0.073 0.000 2.542 191 S HA 0.618 5.097 4.470 0.015 0.000 0.293 191 S C -0.456 174.099 174.600 -0.075 0.000 1.089 191 S CA -0.539 57.625 58.200 -0.059 0.000 0.961 191 S CB 1.567 64.719 63.200 -0.080 0.000 1.062 191 S HN 0.210 nan 8.310 nan 0.000 0.483 192 I N 2.046 122.596 120.570 -0.033 0.000 2.433 192 I HA 0.378 4.557 4.170 0.015 0.000 0.292 192 I C -0.676 175.449 176.117 0.013 0.000 1.001 192 I CA -0.912 60.357 61.300 -0.053 0.000 1.119 192 I CB 1.795 39.754 38.000 -0.068 0.000 1.289 192 I HN 0.243 nan 8.210 nan 0.000 0.438 193 V N 4.927 124.846 119.914 0.008 0.000 2.488 193 V HA 0.190 4.319 4.120 0.015 0.000 0.277 193 V C 0.430 176.516 176.094 -0.013 0.000 1.046 193 V CA 0.013 62.322 62.300 0.015 0.000 0.986 193 V CB 1.289 33.131 31.823 0.031 0.000 0.989 193 V HN 0.751 nan 8.190 nan 0.000 0.475 194 T N 6.390 120.956 114.554 0.019 0.000 2.859 194 T HA 0.760 5.119 4.350 0.015 0.000 0.281 194 T C -0.689 173.946 174.700 -0.108 0.000 1.005 194 T CA -0.311 61.800 62.100 0.018 0.000 1.025 194 T CB 0.558 69.535 68.868 0.181 0.000 0.977 194 T HN 0.439 nan 8.240 nan 0.000 0.458 195 I N 3.356 123.853 120.570 -0.121 0.000 2.647 195 I HA 0.380 4.559 4.170 0.015 0.000 0.295 195 I C -0.369 175.813 176.117 0.109 0.000 1.078 195 I CA -0.938 60.299 61.300 -0.105 0.000 1.048 195 I CB 2.267 40.166 38.000 -0.168 0.000 1.239 195 I HN 0.707 nan 8.210 nan 0.000 0.421 196 H N 4.725 123.801 119.070 0.010 0.000 2.488 196 H HA 0.311 4.875 4.556 0.014 0.000 0.322 196 H C -1.560 173.840 175.328 0.121 0.000 1.078 196 H CA -0.628 55.442 56.048 0.037 0.000 1.260 196 H CB 1.658 31.470 29.762 0.082 0.000 1.425 196 H HN 0.479 nan 8.280 nan 0.000 0.471 197 Y N 3.435 123.753 120.300 0.030 0.000 2.345 197 Y HA 0.140 4.699 4.550 0.015 0.000 0.331 197 Y C -1.126 174.850 175.900 0.125 0.000 0.959 197 Y CA -0.594 57.602 58.100 0.159 0.000 1.204 197 Y CB 0.480 39.094 38.460 0.257 0.000 1.135 197 Y HN 0.661 nan 8.280 nan 0.000 0.477 198 Y N 2.421 122.750 120.300 0.049 0.000 2.738 198 Y HA 0.287 4.846 4.550 0.016 0.000 0.249 198 Y C -0.181 175.737 175.900 0.029 0.000 1.153 198 Y CA -0.872 57.341 58.100 0.188 0.000 1.165 198 Y CB 0.068 38.707 38.460 0.298 0.000 1.235 198 Y HN 0.488 nan 8.280 nan 0.000 0.559 199 N N 2.178 120.761 118.700 -0.195 0.000 2.518 199 N HA 0.256 5.005 4.740 0.015 0.000 0.283 199 N C -2.859 172.865 175.510 0.356 0.000 1.119 199 N CA -1.952 51.091 53.050 -0.012 0.000 0.983 199 N CB 0.739 39.146 38.487 -0.134 0.000 1.139 199 N HN -0.072 nan 8.380 nan 0.000 0.465 200 P HA 0.104 nan 4.420 nan 0.000 0.276 200 P C 0.500 177.858 177.300 0.096 0.000 1.235 200 P CA -0.298 62.916 63.100 0.190 0.000 0.772 200 P CB 0.383 32.214 31.700 0.217 0.000 0.871 201 F N 3.495 123.366 119.950 -0.132 0.000 2.171 201 F HA -0.191 4.344 4.527 0.013 0.000 0.300 201 F C 1.733 177.304 175.800 -0.382 0.000 1.090 201 F CA 1.675 59.531 58.000 -0.239 0.000 1.293 201 F CB -0.016 38.777 39.000 -0.344 0.000 1.013 201 F HN 0.358 nan 8.300 nan 0.000 0.486 202 E N -0.719 119.160 120.200 -0.535 0.000 2.204 202 E HA -0.200 4.159 4.350 0.015 0.000 0.194 202 E C 1.875 178.243 176.600 -0.387 0.000 0.989 202 E CA 1.057 56.838 56.400 -1.031 0.000 0.824 202 E CB -0.346 28.570 29.700 -1.307 0.000 0.756 202 E HN 0.543 nan 8.360 nan 0.000 0.477 203 F N 1.653 121.426 119.950 -0.295 0.000 2.118 203 F HA -0.151 4.385 4.527 0.016 0.000 0.293 203 F C 2.592 178.242 175.800 -0.250 0.000 1.102 203 F CA 1.891 59.783 58.000 -0.180 0.000 1.247 203 F CB -0.657 38.284 39.000 -0.098 0.000 1.017 203 F HN -0.071 nan 8.300 nan 0.000 0.475 204 T N -2.814 111.434 114.554 -0.509 0.000 2.995 204 T HA -0.143 4.215 4.350 0.015 0.000 0.269 204 T C 1.003 175.396 174.700 -0.512 0.000 1.091 204 T CA 1.696 63.426 62.100 -0.617 0.000 1.128 204 T CB -0.701 67.981 68.868 -0.309 0.000 0.891 204 T HN 0.436 nan 8.240 nan 0.000 0.492 205 H N 1.636 120.318 119.070 -0.646 0.000 2.486 205 H HA 0.307 4.871 4.556 0.014 0.000 0.284 205 H C 0.328 175.452 175.328 -0.339 0.000 1.103 205 H CA -0.702 54.955 56.048 -0.652 0.000 1.089 205 H CB -0.090 28.990 29.762 -1.137 0.000 1.603 205 H HN 0.663 nan 8.280 nan 0.000 0.557 206 Q N 0.338 120.067 119.800 -0.118 0.000 2.274 206 Q HA 0.202 4.551 4.340 0.015 0.000 0.280 206 Q C 0.843 176.800 176.000 -0.072 0.000 1.047 206 Q CA 0.565 56.404 55.803 0.061 0.000 0.907 206 Q CB 0.654 29.409 28.738 0.028 0.000 1.171 206 Q HN 0.406 nan 8.270 nan 0.000 0.381 207 G N 1.841 110.556 108.800 -0.142 0.000 2.184 207 G HA2 -0.353 3.616 3.960 0.015 0.000 0.264 207 G HA3 -0.353 3.616 3.960 0.015 0.000 0.264 207 G C 0.362 175.091 174.900 -0.285 0.000 0.975 207 G CA -0.069 44.920 45.100 -0.185 0.000 0.642 207 G HN 1.291 nan 8.290 nan 0.000 0.536 208 A N 0.060 122.526 122.820 -0.591 0.000 2.537 208 A HA 0.508 4.837 4.320 0.015 0.000 0.260 208 A C 1.223 178.233 177.584 -0.956 0.000 1.082 208 A CA 1.373 52.629 52.037 -1.302 0.000 0.765 208 A CB 0.091 17.908 19.000 -1.972 0.000 1.019 208 A HN 0.527 nan 8.150 nan 0.000 0.507 209 E N 1.630 121.476 120.200 -0.590 0.000 2.265 209 E HA -0.170 4.189 4.350 0.015 0.000 0.196 209 E C 1.195 177.706 176.600 -0.147 0.000 0.996 209 E CA 2.016 58.281 56.400 -0.225 0.000 0.832 209 E CB -0.144 29.549 29.700 -0.012 0.000 0.756 209 E HN 1.020 nan 8.360 nan 0.000 0.491 210 W N -0.875 120.321 121.300 -0.174 0.000 3.256 210 W HA 0.314 4.982 4.660 0.013 0.000 0.269 210 W C -0.438 176.011 176.519 -0.117 0.000 1.310 210 W CA -0.239 57.020 57.345 -0.143 0.000 1.673 210 W CB 0.131 29.498 29.460 -0.154 0.000 1.115 210 W HN -0.311 nan 8.180 nan 0.000 0.686 211 V N 2.808 122.426 119.914 -0.494 0.000 2.334 211 V HA 0.102 4.231 4.120 0.015 0.000 0.281 211 V C 0.265 176.187 176.094 -0.286 0.000 1.016 211 V CA -1.303 60.801 62.300 -0.327 0.000 0.832 211 V CB 0.894 32.515 31.823 -0.337 0.000 0.999 211 V HN 0.140 nan 8.190 nan 0.000 0.439 212 E N 3.664 123.755 120.200 -0.183 0.000 2.529 212 E HA 0.257 4.616 4.350 0.015 0.000 0.259 212 E C 1.354 177.781 176.600 -0.289 0.000 0.966 212 E CA 1.126 57.410 56.400 -0.192 0.000 0.937 212 E CB 0.382 30.012 29.700 -0.117 0.000 0.923 212 E HN 1.048 nan 8.360 nan 0.000 0.468 213 G N 2.997 111.591 108.800 -0.344 0.000 2.205 213 G HA2 -0.413 3.556 3.960 0.015 0.000 0.261 213 G HA3 -0.413 3.556 3.960 0.015 0.000 0.261 213 G C 1.015 175.400 174.900 -0.858 0.000 0.980 213 G CA 0.966 45.788 45.100 -0.462 0.000 0.632 213 G HN 0.874 nan 8.290 nan 0.000 0.533 214 S N 0.147 115.267 115.700 -0.967 0.000 2.420 214 S HA -0.102 4.377 4.470 0.015 0.000 0.237 214 S C 1.668 175.766 174.600 -0.837 0.000 1.023 214 S CA 1.842 59.258 58.200 -1.308 0.000 0.991 214 S CB -0.304 62.464 63.200 -0.719 0.000 0.792 214 S HN 0.650 nan 8.310 nan 0.000 0.488 215 E N 1.293 121.164 120.200 -0.549 0.000 2.209 215 E HA -0.135 4.224 4.350 0.015 0.000 0.196 215 E C 2.010 178.423 176.600 -0.312 0.000 0.993 215 E CA 0.982 57.179 56.400 -0.339 0.000 0.819 215 E CB -0.115 29.437 29.700 -0.245 0.000 0.745 215 E HN 0.671 nan 8.360 nan 0.000 0.477 216 K N -0.123 119.997 120.400 -0.466 0.000 2.103 216 K HA -0.165 4.164 4.320 0.015 0.000 0.207 216 K C 1.571 178.115 176.600 -0.093 0.000 1.048 216 K CA 1.231 57.333 56.287 -0.310 0.000 0.930 216 K CB -0.066 32.208 32.500 -0.377 0.000 0.716 216 K HN 0.289 nan 8.250 nan 0.000 0.444 217 W N 1.405 122.667 121.300 -0.062 0.000 3.139 217 W HA 0.174 4.842 4.660 0.015 0.000 0.260 217 W C 0.310 176.800 176.519 -0.047 0.000 1.312 217 W CA -0.378 56.938 57.345 -0.049 0.000 1.606 217 W CB -0.867 28.552 29.460 -0.068 0.000 1.118 217 W HN -0.040 nan 8.180 nan 0.000 0.675 218 L N 1.171 122.447 121.223 0.088 0.000 2.559 218 L HA 0.172 4.521 4.340 0.015 0.000 0.282 218 L C 1.664 178.568 176.870 0.056 0.000 1.232 218 L CA 1.690 56.550 54.840 0.033 0.000 0.885 218 L CB -0.277 41.766 42.059 -0.028 0.000 1.131 218 L HN 0.377 nan 8.230 nan 0.000 0.498 219 G N 2.033 110.866 108.800 0.056 0.000 2.195 219 G HA2 -0.298 3.671 3.960 0.015 0.000 0.246 219 G HA3 -0.298 3.671 3.960 0.015 0.000 0.246 219 G C 0.353 175.322 174.900 0.116 0.000 0.984 219 G CA 0.098 45.240 45.100 0.070 0.000 0.633 219 G HN 0.606 nan 8.290 nan 0.000 0.525 220 R N 1.097 121.694 120.500 0.161 0.000 2.484 220 R HA 0.538 4.886 4.340 0.015 0.000 0.293 220 R C 0.574 177.074 176.300 0.335 0.000 1.023 220 R CA 0.417 56.651 56.100 0.222 0.000 1.037 220 R CB 0.232 30.686 30.300 0.256 0.000 0.951 220 R HN 0.306 nan 8.270 nan 0.000 0.418 221 K N 3.109 123.640 120.400 0.219 0.000 2.177 221 K HA 0.488 4.817 4.320 0.015 0.000 0.238 221 K C -1.305 175.290 176.600 -0.007 0.000 1.015 221 K CA -0.266 56.129 56.287 0.180 0.000 0.922 221 K CB 0.770 33.315 32.500 0.076 0.000 1.127 221 K HN 0.605 nan 8.250 nan 0.000 0.469 222 W N -1.291 119.788 121.300 -0.369 0.000 3.138 222 W HA 0.495 5.164 4.660 0.015 0.000 0.331 222 W C 0.099 176.465 176.519 -0.255 0.000 1.166 222 W CA -0.044 56.988 57.345 -0.522 0.000 1.212 222 W CB 2.016 30.770 29.460 -1.177 0.000 1.399 222 W HN 0.614 nan 8.180 nan 0.000 0.514 223 G N 2.130 110.348 108.800 -0.970 0.000 2.870 223 G HA2 -0.031 3.938 3.960 0.015 0.000 0.216 223 G HA3 -0.031 3.938 3.960 0.015 0.000 0.216 223 G C -0.065 174.400 174.900 -0.725 0.000 0.973 223 G CA -0.093 44.501 45.100 -0.845 0.000 0.807 223 G HN 0.945 nan 8.290 nan 0.000 0.573 224 S N 0.500 115.795 115.700 -0.675 0.000 2.593 224 S HA 0.535 5.014 4.470 0.015 0.000 0.269 224 S C -0.733 173.589 174.600 -0.464 0.000 1.334 224 S CA -0.239 57.698 58.200 -0.440 0.000 1.015 224 S CB 2.008 65.017 63.200 -0.319 0.000 0.912 224 S HN -0.058 nan 8.310 nan 0.000 0.541 225 P HA -0.137 nan 4.420 nan 0.000 0.216 225 P C 0.903 178.029 177.300 -0.290 0.000 1.154 225 P CA 1.570 64.508 63.100 -0.269 0.000 0.865 225 P CB -0.090 31.503 31.700 -0.179 0.000 0.789 226 D N -1.155 119.085 120.400 -0.267 0.000 2.097 226 D HA -0.162 4.487 4.640 0.015 0.000 0.195 226 D C 1.537 177.686 176.300 -0.252 0.000 0.989 226 D CA 1.185 55.029 54.000 -0.261 0.000 0.827 226 D CB -0.489 40.236 40.800 -0.125 0.000 0.966 226 D HN 0.012 nan 8.370 nan 0.000 0.456 227 D N -0.022 120.181 120.400 -0.327 0.000 2.104 227 D HA -0.162 4.487 4.640 0.015 0.000 0.194 227 D C 2.149 178.275 176.300 -0.290 0.000 0.994 227 D CA 0.892 54.658 54.000 -0.390 0.000 0.830 227 D CB -0.337 39.714 40.800 -1.250 0.000 0.959 227 D HN 0.445 nan 8.370 nan 0.000 0.452 228 Q N 0.316 119.785 119.800 -0.553 0.000 2.084 228 Q HA -0.146 4.203 4.340 0.015 0.000 0.202 228 Q C 2.173 178.127 176.000 -0.077 0.000 0.978 228 Q CA 1.096 56.628 55.803 -0.451 0.000 0.844 228 Q CB -0.055 28.322 28.738 -0.602 0.000 0.898 228 Q HN 0.237 nan 8.270 nan 0.000 0.426 229 K N 0.497 120.806 120.400 -0.153 0.000 2.002 229 K HA -0.219 4.110 4.320 0.015 0.000 0.209 229 K C 1.714 178.291 176.600 -0.039 0.000 1.048 229 K CA 1.709 57.922 56.287 -0.124 0.000 0.930 229 K CB -0.125 32.218 32.500 -0.261 0.000 0.714 229 K HN 0.336 nan 8.250 nan 0.000 0.438 230 H N 0.151 119.263 119.070 0.068 0.000 2.421 230 H HA -0.116 4.449 4.556 0.015 0.000 0.298 230 H C 2.076 177.518 175.328 0.190 0.000 1.087 230 H CA 1.471 57.593 56.048 0.123 0.000 1.330 230 H CB 0.071 29.905 29.762 0.120 0.000 1.388 230 H HN 0.165 nan 8.280 nan 0.000 0.526 231 L N 0.153 121.569 121.223 0.322 0.000 2.072 231 L HA -0.114 4.235 4.340 0.015 0.000 0.205 231 L C 1.944 178.807 176.870 -0.012 0.000 1.079 231 L CA 1.081 56.052 54.840 0.220 0.000 0.752 231 L CB -0.091 42.133 42.059 0.275 0.000 0.906 231 L HN 0.262 nan 8.230 nan 0.000 0.436 232 I N -0.357 120.262 120.570 0.082 0.000 2.286 232 I HA -0.290 3.889 4.170 0.015 0.000 0.248 232 I C 2.322 178.542 176.117 0.172 0.000 1.115 232 I CA 1.291 62.633 61.300 0.071 0.000 1.392 232 I CB -0.273 37.788 38.000 0.100 0.000 1.065 232 I HN 0.312 nan 8.210 nan 0.000 0.418 233 E N 0.584 120.897 120.200 0.188 0.000 2.110 233 E HA -0.240 4.119 4.350 0.015 0.000 0.193 233 E C 2.038 178.829 176.600 0.318 0.000 0.988 233 E CA 1.195 57.729 56.400 0.225 0.000 0.804 233 E CB -0.043 29.776 29.700 0.198 0.000 0.745 233 E HN 0.536 nan 8.360 nan 0.000 0.458 234 E N -0.218 120.200 120.200 0.362 0.000 2.152 234 E HA -0.119 4.240 4.350 0.015 0.000 0.192 234 E C 1.741 178.724 176.600 0.638 0.000 0.983 234 E CA 0.517 57.205 56.400 0.480 0.000 0.818 234 E CB 0.002 30.022 29.700 0.533 0.000 0.758 234 E HN 0.175 nan 8.360 nan 0.000 0.467 235 F N 1.681 121.779 119.950 0.247 0.000 2.206 235 F HA -0.080 4.456 4.527 0.014 0.000 0.298 235 F C 2.035 178.030 175.800 0.325 0.000 1.090 235 F CA 0.687 58.860 58.000 0.289 0.000 1.323 235 F CB -0.523 38.517 39.000 0.066 0.000 1.028 235 F HN -0.021 nan 8.300 nan 0.000 0.492 236 N N -0.198 118.758 118.700 0.426 0.000 2.166 236 N HA -0.206 4.543 4.740 0.015 0.000 0.186 236 N C 1.880 177.591 175.510 0.334 0.000 1.019 236 N CA 0.944 54.178 53.050 0.308 0.000 0.856 236 N CB -0.885 37.742 38.487 0.233 0.000 0.993 236 N HN 0.264 nan 8.380 nan 0.000 0.426 237 F N 1.667 121.769 119.950 0.252 0.000 2.102 237 F HA -0.058 4.478 4.527 0.014 0.000 0.298 237 F C 2.034 177.984 175.800 0.250 0.000 1.105 237 F CA 1.125 59.262 58.000 0.229 0.000 1.239 237 F CB -0.379 38.745 39.000 0.207 0.000 0.991 237 F HN -0.082 nan 8.300 nan 0.000 0.474 238 I N 0.383 121.038 120.570 0.142 0.000 2.179 238 I HA -0.289 3.889 4.170 0.015 0.000 0.242 238 I C 2.548 178.742 176.117 0.128 0.000 1.088 238 I CA 1.905 63.187 61.300 -0.031 0.000 1.357 238 I CB -0.720 37.224 38.000 -0.094 0.000 1.051 238 I HN 0.272 nan 8.210 nan 0.000 0.409 239 E N 1.101 121.515 120.200 0.357 0.000 2.058 239 E HA -0.326 4.032 4.350 0.015 0.000 0.194 239 E C 2.094 178.820 176.600 0.210 0.000 0.997 239 E CA 1.785 58.416 56.400 0.384 0.000 0.801 239 E CB -0.039 29.858 29.700 0.328 0.000 0.746 239 E HN 0.513 nan 8.360 nan 0.000 0.450 240 E N -0.254 120.030 120.200 0.140 0.000 2.058 240 E HA -0.243 4.116 4.350 0.015 0.000 0.194 240 E C 1.854 178.476 176.600 0.038 0.000 0.997 240 E CA 1.620 58.066 56.400 0.076 0.000 0.801 240 E CB -0.519 29.227 29.700 0.077 0.000 0.746 240 E HN 0.467 nan 8.360 nan 0.000 0.450 241 W N 0.947 122.126 121.300 -0.202 0.000 2.358 241 W HA -0.201 4.469 4.660 0.016 0.000 0.303 241 W C 2.787 179.248 176.519 -0.096 0.000 1.208 241 W CA 2.185 59.402 57.345 -0.212 0.000 1.274 241 W CB -0.597 28.637 29.460 -0.377 0.000 1.138 241 W HN 0.140 nan 8.180 nan 0.000 0.515 242 S N 0.331 116.196 115.700 0.276 0.000 2.359 242 S HA -0.258 4.221 4.470 0.015 0.000 0.224 242 S C 1.879 176.519 174.600 0.066 0.000 1.035 242 S CA 2.008 60.340 58.200 0.220 0.000 1.018 242 S CB -0.402 62.972 63.200 0.289 0.000 0.876 242 S HN 0.336 nan 8.310 nan 0.000 0.448 243 K N 0.661 121.097 120.400 0.059 0.000 2.057 243 K HA -0.049 4.280 4.320 0.015 0.000 0.206 243 K C 2.383 178.940 176.600 -0.071 0.000 1.050 243 K CA 1.187 57.484 56.287 0.017 0.000 0.935 243 K CB -0.204 32.312 32.500 0.027 0.000 0.715 243 K HN 0.371 nan 8.250 nan 0.000 0.439 244 K N 0.957 121.271 120.400 -0.142 0.000 2.147 244 K HA -0.096 4.233 4.320 0.015 0.000 0.205 244 K C 1.245 177.673 176.600 -0.287 0.000 1.049 244 K CA 1.208 57.375 56.287 -0.201 0.000 0.936 244 K CB 0.154 32.518 32.500 -0.228 0.000 0.722 244 K HN 0.101 nan 8.250 nan 0.000 0.446 245 N N 0.599 119.037 118.700 -0.437 0.000 2.205 245 N HA 0.024 4.773 4.740 0.015 0.000 0.201 245 N C -0.715 174.646 175.510 -0.248 0.000 1.128 245 N CA 0.146 52.900 53.050 -0.494 0.000 0.867 245 N CB 0.690 38.535 38.487 -1.069 0.000 0.996 245 N HN 0.097 nan 8.380 nan 0.000 0.503 246 K N 1.158 121.501 120.400 -0.094 0.000 3.148 246 K HA -0.160 4.169 4.320 0.015 0.000 0.267 246 K C -0.793 175.918 176.600 0.184 0.000 0.996 246 K CA 0.614 56.975 56.287 0.124 0.000 0.737 246 K CB -0.665 31.885 32.500 0.084 0.000 1.308 246 K HN 0.125 nan 8.250 nan 0.000 0.470 247 R N -0.251 120.307 120.500 0.097 0.000 2.534 247 R HA 0.384 4.732 4.340 0.015 0.000 0.301 247 R C -2.616 173.598 176.300 -0.144 0.000 0.961 247 R CA -2.577 53.494 56.100 -0.049 0.000 0.871 247 R CB 1.053 31.396 30.300 0.072 0.000 1.170 247 R HN -0.083 nan 8.270 nan 0.000 0.446 248 P HA 0.193 nan 4.420 nan 0.000 0.272 248 P C -0.202 177.003 177.300 -0.157 0.000 1.230 248 P CA -0.204 62.606 63.100 -0.484 0.000 0.788 248 P CB 0.640 31.931 31.700 -0.682 0.000 0.949 249 I N 1.892 122.398 120.570 -0.106 0.000 2.474 249 I HA 0.283 4.462 4.170 0.015 0.000 0.294 249 I C -0.792 175.255 176.117 -0.118 0.000 1.005 249 I CA -0.731 60.396 61.300 -0.289 0.000 1.113 249 I CB 1.267 38.714 38.000 -0.921 0.000 1.289 249 I HN 0.367 nan 8.210 nan 0.000 0.436 250 Y N 6.917 127.085 120.300 -0.221 0.000 2.326 250 Y HA 0.460 5.018 4.550 0.015 0.000 0.329 250 Y C -0.479 175.408 175.900 -0.022 0.000 0.973 250 Y CA -1.388 56.671 58.100 -0.068 0.000 1.162 250 Y CB 1.162 39.587 38.460 -0.059 0.000 1.147 250 Y HN 0.298 nan 8.280 nan 0.000 0.456 251 I N 6.772 127.279 120.570 -0.105 0.000 2.227 251 I HA 0.148 4.327 4.170 0.015 0.000 0.297 251 I C 1.472 177.440 176.117 -0.249 0.000 1.173 251 I CA 0.316 61.541 61.300 -0.125 0.000 1.356 251 I CB -0.177 37.816 38.000 -0.013 0.000 1.485 251 I HN 1.014 nan 8.210 nan 0.000 0.604 252 G N 5.377 113.849 108.800 -0.546 0.000 2.471 252 G HA2 -0.096 3.873 3.960 0.015 0.000 0.219 252 G HA3 -0.096 3.873 3.960 0.015 0.000 0.219 252 G C 0.598 175.392 174.900 -0.178 0.000 1.125 252 G CA 0.245 44.950 45.100 -0.659 0.000 0.775 252 G HN 0.564 nan 8.290 nan 0.000 0.548 253 E N -1.078 119.003 120.200 -0.198 0.000 2.308 253 E HA 0.536 4.895 4.350 0.015 0.000 0.275 253 E C -1.554 175.007 176.600 -0.066 0.000 0.890 253 E CA -0.842 55.426 56.400 -0.221 0.000 0.754 253 E CB 2.352 31.617 29.700 -0.725 0.000 1.207 253 E HN 0.234 nan 8.360 nan 0.000 0.426 254 F N -0.444 119.396 119.950 -0.182 0.000 2.688 254 F HA 0.814 5.350 4.527 0.015 0.000 0.308 254 F C -0.609 175.292 175.800 0.169 0.000 1.117 254 F CA -0.562 57.362 58.000 -0.128 0.000 0.976 254 F CB 1.707 40.812 39.000 0.174 0.000 1.291 254 F HN 0.578 nan 8.300 nan 0.000 0.439 255 G N 0.756 109.822 108.800 0.444 0.000 2.358 255 G HA2 0.652 4.620 3.960 0.015 0.000 0.301 255 G HA3 0.652 4.620 3.960 0.015 0.000 0.301 255 G C -2.393 172.788 174.900 0.468 0.000 1.539 255 G CA -0.323 45.072 45.100 0.491 0.000 0.893 255 G HN 1.497 nan 8.290 nan 0.000 0.636 256 A N 0.294 123.293 122.820 0.299 0.000 2.330 256 A HA 0.729 5.058 4.320 0.015 0.000 0.327 256 A C -0.635 176.855 177.584 -0.156 0.000 1.155 256 A CA -0.616 51.344 52.037 -0.129 0.000 0.803 256 A CB 1.190 19.965 19.000 -0.374 0.000 1.208 256 A HN 1.549 nan 8.150 nan 0.000 0.477 257 Y N 2.316 122.194 120.300 -0.704 0.000 2.457 257 Y HA 0.146 4.706 4.550 0.016 0.000 0.341 257 Y C 2.027 177.604 175.900 -0.537 0.000 1.240 257 Y CA 0.139 57.647 58.100 -0.985 0.000 1.437 257 Y CB 0.806 38.651 38.460 -1.025 0.000 1.328 257 Y HN 0.841 nan 8.280 nan 0.000 0.588 258 R N 2.232 122.143 120.500 -0.980 0.000 2.200 258 R HA -0.165 4.184 4.340 0.015 0.000 0.234 258 R C 1.141 177.109 176.300 -0.553 0.000 1.127 258 R CA 1.975 57.679 56.100 -0.660 0.000 0.989 258 R CB -0.314 29.610 30.300 -0.628 0.000 0.869 258 R HN 0.598 nan 8.270 nan 0.000 0.459 259 K N 0.842 120.837 120.400 -0.675 0.000 2.296 259 K HA 0.120 4.449 4.320 0.015 0.000 0.200 259 K C 0.784 177.239 176.600 -0.243 0.000 1.048 259 K CA 0.501 56.566 56.287 -0.369 0.000 0.966 259 K CB 0.171 32.516 32.500 -0.259 0.000 0.754 259 K HN 0.252 nan 8.250 nan 0.000 0.466 260 A N 3.157 125.799 122.820 -0.298 0.000 2.445 260 A HA -0.011 4.318 4.320 0.015 0.000 0.242 260 A C -0.003 177.524 177.584 -0.095 0.000 1.075 260 A CA -0.430 51.462 52.037 -0.240 0.000 0.777 260 A CB 0.073 18.742 19.000 -0.551 0.000 1.013 260 A HN 0.376 nan 8.150 nan 0.000 0.493 261 D N 2.024 122.439 120.400 0.026 0.000 2.443 261 D HA -0.047 4.602 4.640 0.015 0.000 0.239 261 D C 1.053 177.405 176.300 0.087 0.000 1.136 261 D CA -0.357 53.674 54.000 0.052 0.000 0.879 261 D CB 0.808 41.657 40.800 0.081 0.000 1.195 261 D HN 0.501 nan 8.370 nan 0.000 0.443 262 L N 1.472 122.729 121.223 0.056 0.000 2.013 262 L HA -0.256 4.093 4.340 0.015 0.000 0.212 262 L C 2.682 179.628 176.870 0.126 0.000 1.073 262 L CA 1.935 56.819 54.840 0.074 0.000 0.753 262 L CB -0.327 41.760 42.059 0.047 0.000 0.890 262 L HN 0.684 nan 8.230 nan 0.000 0.432 263 E N -0.736 119.537 120.200 0.122 0.000 2.070 263 E HA -0.255 4.104 4.350 0.015 0.000 0.197 263 E C 2.076 178.801 176.600 0.209 0.000 1.004 263 E CA 1.875 58.359 56.400 0.140 0.000 0.805 263 E CB -0.048 29.717 29.700 0.108 0.000 0.744 263 E HN 0.483 nan 8.360 nan 0.000 0.451 264 S N 0.171 116.027 115.700 0.259 0.000 2.368 264 S HA -0.129 4.350 4.470 0.015 0.000 0.225 264 S C 1.860 176.775 174.600 0.524 0.000 1.030 264 S CA 1.190 59.623 58.200 0.389 0.000 0.999 264 S CB -0.243 63.254 63.200 0.495 0.000 0.844 264 S HN 0.283 nan 8.310 nan 0.000 0.459 265 R N 0.653 121.424 120.500 0.452 0.000 2.083 265 R HA -0.066 4.283 4.340 0.015 0.000 0.237 265 R C 2.121 178.654 176.300 0.390 0.000 1.137 265 R CA 1.330 57.672 56.100 0.405 0.000 0.951 265 R CB -0.538 29.889 30.300 0.211 0.000 0.851 265 R HN 0.316 nan 8.270 nan 0.000 0.434 266 I N 1.598 122.339 120.570 0.284 0.000 2.127 266 I HA -0.292 3.887 4.170 0.015 0.000 0.241 266 I C 2.113 178.386 176.117 0.260 0.000 1.075 266 I CA 1.672 63.112 61.300 0.233 0.000 1.334 266 I CB -0.890 37.212 38.000 0.170 0.000 1.040 266 I HN 0.197 nan 8.210 nan 0.000 0.405 267 K N -0.737 119.843 120.400 0.299 0.000 2.026 267 K HA -0.248 4.081 4.320 0.015 0.000 0.208 267 K C 2.120 178.926 176.600 0.345 0.000 1.048 267 K CA 1.920 58.413 56.287 0.345 0.000 0.929 267 K CB -0.438 32.299 32.500 0.395 0.000 0.713 267 K HN 0.331 nan 8.250 nan 0.000 0.439 268 W N 1.991 123.300 121.300 0.015 0.000 2.355 268 W HA -0.209 4.460 4.660 0.016 0.000 0.309 268 W C 2.080 178.538 176.519 -0.101 0.000 1.206 268 W CA 2.070 59.098 57.345 -0.528 0.000 1.284 268 W CB -0.480 28.643 29.460 -0.561 0.000 1.145 268 W HN -0.036 nan 8.180 nan 0.000 0.502 269 T N -0.027 114.775 114.554 0.413 0.000 2.652 269 T HA -0.272 4.087 4.350 0.015 0.000 0.267 269 T C 1.937 176.683 174.700 0.076 0.000 1.039 269 T CA 2.554 64.857 62.100 0.339 0.000 1.153 269 T CB -0.982 68.142 68.868 0.426 0.000 0.863 269 T HN 0.332 nan 8.240 nan 0.000 0.428 270 S N 0.865 116.625 115.700 0.100 0.000 2.428 270 S HA -0.008 4.471 4.470 0.015 0.000 0.230 270 S C 1.821 176.425 174.600 0.005 0.000 1.014 270 S CA 0.417 58.644 58.200 0.045 0.000 0.957 270 S CB -0.835 62.418 63.200 0.089 0.000 0.784 270 S HN 0.473 nan 8.310 nan 0.000 0.499 271 F N 2.340 122.217 119.950 -0.122 0.000 2.146 271 F HA 0.003 4.539 4.527 0.014 0.000 0.298 271 F C 2.265 177.877 175.800 -0.313 0.000 1.096 271 F CA 1.103 59.014 58.000 -0.148 0.000 1.275 271 F CB -0.231 38.763 39.000 -0.010 0.000 1.008 271 F HN 0.032 nan 8.300 nan 0.000 0.480 272 V N -0.415 119.251 119.914 -0.413 0.000 2.295 272 V HA -0.302 3.827 4.120 0.015 0.000 0.246 272 V C 2.314 178.105 176.094 -0.505 0.000 1.049 272 V CA 1.717 63.676 62.300 -0.568 0.000 1.024 272 V CB -0.731 30.588 31.823 -0.840 0.000 0.648 272 V HN 0.245 nan 8.190 nan 0.000 0.447 273 V N -0.267 119.341 119.914 -0.511 0.000 2.287 273 V HA -0.292 3.837 4.120 0.015 0.000 0.248 273 V C 2.589 178.492 176.094 -0.318 0.000 1.053 273 V CA 2.212 64.186 62.300 -0.543 0.000 1.027 273 V CB -0.788 30.781 31.823 -0.424 0.000 0.646 273 V HN 0.457 nan 8.190 nan 0.000 0.447 274 R N -0.302 120.032 120.500 -0.277 0.000 2.083 274 R HA -0.168 4.181 4.340 0.015 0.000 0.237 274 R C 2.357 178.474 176.300 -0.306 0.000 1.137 274 R CA 1.633 57.583 56.100 -0.251 0.000 0.951 274 R CB -0.288 29.853 30.300 -0.264 0.000 0.851 274 R HN 0.503 nan 8.270 nan 0.000 0.434 275 E N 0.131 120.077 120.200 -0.424 0.000 2.208 275 E HA -0.112 4.247 4.350 0.015 0.000 0.193 275 E C 1.965 178.417 176.600 -0.246 0.000 0.988 275 E CA 0.988 57.173 56.400 -0.359 0.000 0.828 275 E CB -0.012 29.379 29.700 -0.516 0.000 0.763 275 E HN 0.416 nan 8.360 nan 0.000 0.478 276 M N 0.260 119.738 119.600 -0.203 0.000 2.156 276 M HA -0.108 4.381 4.480 0.015 0.000 0.264 276 M C 1.906 178.042 176.300 -0.273 0.000 1.067 276 M CA 1.304 56.422 55.300 -0.304 0.000 1.131 276 M CB -0.149 32.396 32.600 -0.091 0.000 1.368 276 M HN 0.013 nan 8.290 nan 0.000 0.416 277 E N 0.194 120.325 120.200 -0.115 0.000 2.216 277 E HA -0.127 4.232 4.350 0.015 0.000 0.192 277 E C 1.849 178.379 176.600 -0.117 0.000 0.988 277 E CA 0.702 57.092 56.400 -0.017 0.000 0.834 277 E CB -0.027 29.721 29.700 0.081 0.000 0.772 277 E HN 0.445 nan 8.360 nan 0.000 0.479 278 K N 0.763 121.047 120.400 -0.192 0.000 2.152 278 K HA -0.118 4.211 4.320 0.015 0.000 0.206 278 K C 1.708 178.160 176.600 -0.246 0.000 1.048 278 K CA 1.072 57.242 56.287 -0.195 0.000 0.933 278 K CB 0.044 32.417 32.500 -0.211 0.000 0.721 278 K HN -0.053 nan 8.250 nan 0.000 0.447 279 R N -0.203 120.033 120.500 -0.440 0.000 2.393 279 R HA 0.207 4.556 4.340 0.015 0.000 0.244 279 R C -0.175 175.879 176.300 -0.411 0.000 0.920 279 R CA -0.099 55.651 56.100 -0.583 0.000 1.076 279 R CB 0.563 30.113 30.300 -1.249 0.000 1.119 279 R HN 0.054 nan 8.270 nan 0.000 0.524 280 R N -1.261 119.129 120.500 -0.182 0.000 3.963 280 R HA -0.151 4.197 4.340 0.015 0.000 0.394 280 R C -0.922 175.525 176.300 0.244 0.000 1.131 280 R CA 0.735 56.866 56.100 0.052 0.000 1.059 280 R CB -1.938 28.425 30.300 0.105 0.000 1.614 280 R HN 0.187 nan 8.270 nan 0.000 0.546 281 W N 2.089 123.445 121.300 0.094 0.000 2.190 281 W HA 0.295 4.965 4.660 0.016 0.000 0.330 281 W C 1.338 177.970 176.519 0.189 0.000 1.299 281 W CA -0.740 56.673 57.345 0.113 0.000 1.215 281 W CB 0.132 29.617 29.460 0.041 0.000 1.147 281 W HN 0.047 nan 8.180 nan 0.000 0.563 282 S N 3.636 119.579 115.700 0.405 0.000 2.632 282 S HA 0.737 5.216 4.470 0.015 0.000 0.267 282 S C -0.538 174.414 174.600 0.586 0.000 1.276 282 S CA -0.639 57.750 58.200 0.314 0.000 0.998 282 S CB 1.495 64.772 63.200 0.128 0.000 0.953 282 S HN 0.584 nan 8.310 nan 0.000 0.547 283 W N -1.728 119.904 121.300 0.552 0.000 3.066 283 W HA 0.694 5.362 4.660 0.014 0.000 0.330 283 W C -1.832 175.068 176.519 0.635 0.000 1.253 283 W CA -1.275 56.350 57.345 0.467 0.000 1.187 283 W CB 1.257 30.886 29.460 0.281 0.000 1.434 283 W HN 0.960 nan 8.180 nan 0.000 0.572 284 A N 2.036 125.405 122.820 0.916 0.000 2.375 284 A HA 0.532 4.861 4.320 0.015 0.000 0.295 284 A C -2.072 175.895 177.584 0.637 0.000 1.066 284 A CA -0.687 51.777 52.037 0.711 0.000 0.722 284 A CB 1.299 20.609 19.000 0.516 0.000 1.206 284 A HN 0.632 nan 8.150 nan 0.000 0.435 285 Y N 2.694 123.228 120.300 0.391 0.000 2.511 285 Y HA 0.311 4.870 4.550 0.016 0.000 0.332 285 Y C -0.029 175.865 175.900 -0.009 0.000 1.177 285 Y CA 0.090 58.084 58.100 -0.176 0.000 1.422 285 Y CB 0.546 38.987 38.460 -0.031 0.000 1.271 285 Y HN 0.674 nan 8.280 nan 0.000 0.550 286 W N 9.952 130.673 121.300 -0.965 0.000 2.283 286 W HA 0.311 4.978 4.660 0.012 0.000 0.317 286 W C -1.075 174.846 176.519 -0.996 0.000 1.042 286 W CA -0.388 56.528 57.345 -0.715 0.000 1.348 286 W CB 0.662 29.813 29.460 -0.514 0.000 1.216 286 W HN 0.860 nan 8.180 nan 0.000 0.404 287 E N 3.512 123.311 120.200 -0.669 0.000 2.391 287 E HA 0.193 4.552 4.350 0.015 0.000 0.256 287 E C -0.282 176.319 176.600 0.002 0.000 0.975 287 E CA -0.671 55.411 56.400 -0.530 0.000 0.881 287 E CB 0.635 29.632 29.700 -1.172 0.000 1.728 287 E HN 0.124 nan 8.360 nan 0.000 0.446 288 F N 1.298 121.106 119.950 -0.237 0.000 2.031 288 F HA -0.050 4.485 4.527 0.014 0.000 0.295 288 F C 1.863 177.556 175.800 -0.178 0.000 1.133 288 F CA 1.979 59.864 58.000 -0.190 0.000 1.188 288 F CB -0.153 38.653 39.000 -0.324 0.000 0.974 288 F HN 0.657 nan 8.300 nan 0.000 0.473 289 C N -2.191 116.843 119.300 -0.443 0.000 3.911 289 C HA 0.503 4.972 4.460 0.015 0.000 0.318 289 C C 1.520 176.346 174.990 -0.274 0.000 1.643 289 C CA -0.058 58.627 59.018 -0.555 0.000 1.845 289 C CB -0.952 26.308 27.740 -0.800 0.000 2.981 289 C HN 0.407 nan 8.230 nan 0.000 0.656 290 S N 1.299 116.895 115.700 -0.174 0.000 2.713 290 S HA 0.539 5.018 4.470 0.015 0.000 0.213 290 S C 1.804 176.411 174.600 0.012 0.000 1.176 290 S CA 0.928 59.083 58.200 -0.076 0.000 1.256 290 S CB -0.196 62.969 63.200 -0.059 0.000 0.951 290 S HN 0.574 nan 8.310 nan 0.000 0.506 291 G N 0.458 109.342 108.800 0.140 0.000 2.421 291 G HA2 -0.099 3.870 3.960 0.015 0.000 0.216 291 G HA3 -0.099 3.870 3.960 0.015 0.000 0.216 291 G C 0.785 175.826 174.900 0.235 0.000 1.171 291 G CA 0.728 45.989 45.100 0.267 0.000 0.775 291 G HN 0.532 nan 8.290 nan 0.000 0.543 292 F N 2.100 122.126 119.950 0.127 0.000 2.773 292 F HA 0.347 4.882 4.527 0.013 0.000 0.304 292 F C 1.928 177.783 175.800 0.092 0.000 1.129 292 F CA -0.982 57.089 58.000 0.119 0.000 1.378 292 F CB -0.452 38.616 39.000 0.112 0.000 1.095 292 F HN 0.105 nan 8.300 nan 0.000 0.565 293 G N 0.535 109.432 108.800 0.162 0.000 2.474 293 G HA2 0.266 4.234 3.960 0.015 0.000 0.233 293 G HA3 0.266 4.234 3.960 0.015 0.000 0.233 293 G C 0.944 175.907 174.900 0.104 0.000 1.278 293 G CA 0.208 45.344 45.100 0.060 0.000 0.861 293 G HN 0.227 nan 8.290 nan 0.000 0.567 294 V N -0.400 119.589 119.914 0.124 0.000 3.578 294 V HA 0.347 4.476 4.120 0.015 0.000 0.290 294 V C 0.142 176.236 176.094 0.000 0.000 1.376 294 V CA -0.130 62.264 62.300 0.157 0.000 1.083 294 V CB -0.851 31.165 31.823 0.323 0.000 0.911 294 V HN 0.553 nan 8.190 nan 0.000 0.433 295 Y N 1.548 121.508 120.300 -0.566 0.000 2.331 295 Y HA 0.650 5.209 4.550 0.014 0.000 0.334 295 Y C -0.684 174.771 175.900 -0.743 0.000 0.960 295 Y CA -1.563 55.955 58.100 -0.970 0.000 1.130 295 Y CB 1.532 38.873 38.460 -1.866 0.000 1.164 295 Y HN 0.157 nan 8.280 nan 0.000 0.458 296 D N 3.839 123.611 120.400 -1.047 0.000 2.339 296 D HA 0.081 4.730 4.640 0.015 0.000 0.241 296 D C 0.964 176.680 176.300 -0.974 0.000 1.183 296 D CA 0.242 53.780 54.000 -0.770 0.000 0.859 296 D CB 1.472 41.980 40.800 -0.487 0.000 1.067 296 D HN 0.806 nan 8.370 nan 0.000 0.484 297 T N 1.555 115.739 114.554 -0.615 0.000 2.985 297 T HA -0.146 4.212 4.350 0.015 0.000 0.266 297 T C 1.894 176.479 174.700 -0.193 0.000 1.076 297 T CA 0.266 62.163 62.100 -0.339 0.000 1.135 297 T CB -0.010 68.816 68.868 -0.070 0.000 0.890 297 T HN 0.320 nan 8.240 nan 0.000 0.480 298 L N 0.952 122.058 121.223 -0.195 0.000 2.044 298 L HA 0.244 4.593 4.340 0.015 0.000 0.205 298 L C 2.570 179.360 176.870 -0.132 0.000 1.075 298 L CA 1.516 56.283 54.840 -0.123 0.000 0.747 298 L CB -0.362 41.634 42.059 -0.105 0.000 0.903 298 L HN 0.036 nan 8.230 nan 0.000 0.435 299 R N -0.020 120.362 120.500 -0.196 0.000 2.276 299 R HA 0.074 4.423 4.340 0.015 0.000 0.196 299 R C -0.040 176.149 176.300 -0.185 0.000 0.961 299 R CA 0.217 56.218 56.100 -0.166 0.000 1.024 299 R CB 0.002 30.201 30.300 -0.168 0.000 0.940 299 R HN 0.276 nan 8.270 nan 0.000 0.480 300 K N 0.946 121.161 120.400 -0.309 0.000 3.257 300 K HA -0.192 4.137 4.320 0.015 0.000 0.270 300 K C -0.465 176.001 176.600 -0.224 0.000 0.984 300 K CA 0.914 57.038 56.287 -0.272 0.000 0.739 300 K CB -1.643 30.871 32.500 0.024 0.000 1.351 300 K HN 0.135 nan 8.250 nan 0.000 0.463 301 T N -0.545 113.709 114.554 -0.499 0.000 2.909 301 T HA 0.537 4.896 4.350 0.015 0.000 0.299 301 T C -1.226 173.334 174.700 -0.233 0.000 1.073 301 T CA -0.725 61.271 62.100 -0.173 0.000 0.999 301 T CB 0.706 69.526 68.868 -0.081 0.000 1.098 301 T HN 0.323 nan 8.240 nan 0.000 0.477 302 W N 2.995 124.368 121.300 0.122 0.000 2.313 302 W HA 0.442 5.111 4.660 0.016 0.000 0.328 302 W C 0.947 177.496 176.519 0.049 0.000 1.197 302 W CA -0.552 56.888 57.345 0.158 0.000 1.235 302 W CB 0.545 30.134 29.460 0.214 0.000 1.158 302 W HN 0.524 nan 8.180 nan 0.000 0.578 303 N N 3.235 122.110 118.700 0.292 0.000 2.400 303 N HA -0.053 4.696 4.740 0.015 0.000 0.267 303 N C 0.934 176.572 175.510 0.213 0.000 1.208 303 N CA 0.299 53.459 53.050 0.184 0.000 0.951 303 N CB 0.622 39.186 38.487 0.129 0.000 1.227 303 N HN 0.379 nan 8.380 nan 0.000 0.488 304 K N 2.835 123.333 120.400 0.162 0.000 2.057 304 K HA -0.128 4.201 4.320 0.015 0.000 0.207 304 K C 0.709 177.357 176.600 0.079 0.000 1.049 304 K CA 1.137 57.496 56.287 0.119 0.000 0.931 304 K CB -0.013 32.541 32.500 0.089 0.000 0.714 304 K HN 0.505 nan 8.250 nan 0.000 0.440 305 D N 1.185 121.632 120.400 0.078 0.000 2.097 305 D HA -0.087 4.562 4.640 0.015 0.000 0.195 305 D C 2.168 178.511 176.300 0.072 0.000 0.989 305 D CA 0.861 54.902 54.000 0.069 0.000 0.827 305 D CB -0.191 40.651 40.800 0.071 0.000 0.966 305 D HN 0.102 nan 8.370 nan 0.000 0.456 306 L N 0.110 121.385 121.223 0.085 0.000 2.109 306 L HA -0.104 4.245 4.340 0.015 0.000 0.207 306 L C 2.339 179.233 176.870 0.040 0.000 1.086 306 L CA 0.216 55.098 54.840 0.070 0.000 0.760 306 L CB -0.197 41.906 42.059 0.073 0.000 0.910 306 L HN 0.061 nan 8.230 nan 0.000 0.437 307 L N 0.393 121.660 121.223 0.073 0.000 2.042 307 L HA -0.228 4.121 4.340 0.015 0.000 0.210 307 L C 2.430 179.269 176.870 -0.053 0.000 1.076 307 L CA 1.875 56.716 54.840 0.002 0.000 0.749 307 L CB -0.508 41.508 42.059 -0.073 0.000 0.893 307 L HN 0.213 nan 8.230 nan 0.000 0.432 308 E N -0.113 120.075 120.200 -0.020 0.000 2.110 308 E HA -0.167 4.192 4.350 0.015 0.000 0.193 308 E C 2.100 178.701 176.600 0.002 0.000 0.988 308 E CA 1.485 57.874 56.400 -0.019 0.000 0.804 308 E CB -0.388 29.314 29.700 0.005 0.000 0.745 308 E HN 0.532 nan 8.360 nan 0.000 0.458 309 A N 0.240 123.076 122.820 0.026 0.000 1.933 309 A HA -0.117 4.212 4.320 0.015 0.000 0.218 309 A C 2.259 179.859 177.584 0.025 0.000 1.175 309 A CA 1.452 53.513 52.037 0.040 0.000 0.628 309 A CB -0.556 18.490 19.000 0.076 0.000 0.814 309 A HN 0.348 nan 8.150 nan 0.000 0.444 310 L N -0.893 120.348 121.223 0.031 0.000 2.127 310 L HA 0.092 4.441 4.340 0.015 0.000 0.203 310 L C 0.782 177.740 176.870 0.148 0.000 1.080 310 L CA 0.361 55.264 54.840 0.105 0.000 0.768 310 L CB -0.213 41.973 42.059 0.211 0.000 0.924 310 L HN 0.245 nan 8.230 nan 0.000 0.444 311 I N 0.000 120.560 120.570 -0.017 0.000 2.984 311 I HA 0.000 4.179 4.170 0.015 0.000 0.288 311 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 311 I CB 0.000 37.815 38.000 -0.309 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494