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 3g02_1_B DATA FIRST_RESID 3 DATA SEQUENCE KAFAKFPSSA SISPNPFTVS IPDEQLDDLK TLVRLSKIAP PTYESLQADG DATA SEQUENCE RFGITSEWLT TMREKWLSEF DWRPFEARLN SFPQFTTEIE GLTIHFAALF DATA SEQUENCE SEREDAVPIA LLHGWPGSFV EFYPILQLFR EEYTPETLPF HLVVPSLPGY DATA SEQUENCE TFSSGPPLDK DFGLMDNARV VDQLMKDLGF GSGYIIQGGD IGSFVGRLLG DATA SEQUENCE VGFDACKAVH LNFCNMSAPP XXXXXXSLSA AEKEGIARME KFMTDGYAYA DATA SEQUENCE MEHSTRPSTI GHVLSSSPIA LLAWIGEKYL QWVDKPLPSE TILEMVSLYW DATA SEQUENCE LTESFPRAIH TYREWVXXXX XXXXATPYQK ELYIHKPFGF SFFPKDLVPV DATA SEQUENCE PRSWIATTGN LVFFRDHAEG GHFAALERPR ELKTDLTAFV EQVW 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.655 176.600 0.092 0.000 0.988 3 K CA 0.000 56.327 56.287 0.066 0.000 0.838 3 K CB 0.000 32.516 32.500 0.027 0.000 1.064 4 A N -0.034 122.816 122.820 0.050 0.000 1.554 4 A HA 0.018 4.351 4.320 0.021 0.000 0.210 4 A C 0.216 177.942 177.584 0.237 0.000 1.250 4 A CA 0.685 52.732 52.037 0.016 0.000 0.617 4 A CB -2.221 16.834 19.000 0.091 0.000 1.224 4 A HN 1.619 nan 8.150 nan 0.000 0.190 5 F N -2.334 117.725 119.950 0.181 0.000 2.914 5 F HA -0.325 4.216 4.527 0.022 0.000 0.304 5 F C 1.632 177.678 175.800 0.409 0.000 0.712 5 F CA 1.667 59.820 58.000 0.255 0.000 1.211 5 F CB -1.629 37.490 39.000 0.198 0.000 1.515 5 F HN 1.710 nan 8.300 nan 0.000 0.350 6 A N -0.674 122.460 122.820 0.524 0.000 2.348 6 A HA 0.204 4.537 4.320 0.021 0.000 0.224 6 A C 1.038 178.985 177.584 0.605 0.000 1.227 6 A CA 0.028 52.473 52.037 0.681 0.000 0.885 6 A CB 0.080 19.380 19.000 0.499 0.000 0.933 6 A HN 0.230 nan 8.150 nan 0.000 0.506 7 K N 0.841 121.478 120.400 0.396 0.000 2.349 7 K HA 0.324 4.657 4.320 0.021 0.000 0.288 7 K C -1.042 175.600 176.600 0.070 0.000 1.058 7 K CA -0.461 55.943 56.287 0.194 0.000 0.953 7 K CB 0.005 32.577 32.500 0.118 0.000 0.997 7 K HN 0.091 nan 8.250 nan 0.000 0.477 8 F N 5.377 125.067 119.950 -0.433 0.000 2.563 8 F HA 0.119 4.659 4.527 0.022 0.000 0.363 8 F C -1.503 173.980 175.800 -0.529 0.000 1.123 8 F CA -1.969 55.551 58.000 -0.800 0.000 1.307 8 F CB -0.208 38.433 39.000 -0.599 0.000 1.115 8 F HN 0.544 nan 8.300 nan 0.000 0.592 9 P HA -0.006 nan 4.420 nan 0.000 0.267 9 P C 0.619 177.810 177.300 -0.180 0.000 1.200 9 P CA 0.240 63.173 63.100 -0.280 0.000 0.772 9 P CB 0.413 31.855 31.700 -0.430 0.000 0.855 10 S N 0.445 116.096 115.700 -0.081 0.000 2.419 10 S HA -0.172 4.311 4.470 0.021 0.000 0.235 10 S C 1.539 176.093 174.600 -0.077 0.000 1.019 10 S CA 1.510 59.677 58.200 -0.055 0.000 0.982 10 S CB -1.233 61.958 63.200 -0.014 0.000 0.789 10 S HN 0.532 nan 8.310 nan 0.000 0.490 11 S N 1.403 117.037 115.700 -0.110 0.000 2.593 11 S HA 0.547 5.030 4.470 0.021 0.000 0.217 11 S C 0.789 175.280 174.600 -0.183 0.000 0.966 11 S CA -0.036 58.095 58.200 -0.115 0.000 0.914 11 S CB -0.545 62.604 63.200 -0.084 0.000 0.776 11 S HN 0.775 nan 8.310 nan 0.000 0.523 12 A N 2.228 124.900 122.820 -0.247 0.000 2.511 12 A HA 0.456 4.789 4.320 0.021 0.000 0.242 12 A C 1.198 178.703 177.584 -0.132 0.000 1.069 12 A CA 0.142 52.019 52.037 -0.267 0.000 0.763 12 A CB 0.137 18.970 19.000 -0.277 0.000 1.001 12 A HN 0.642 nan 8.150 nan 0.000 0.498 13 S N 1.316 116.945 115.700 -0.119 0.000 2.540 13 S HA 0.296 4.779 4.470 0.021 0.000 0.218 13 S C 0.408 174.993 174.600 -0.025 0.000 0.977 13 S CA 0.295 58.459 58.200 -0.061 0.000 0.918 13 S CB -0.877 62.289 63.200 -0.056 0.000 0.806 13 S HN 0.850 nan 8.310 nan 0.000 0.496 14 I N -1.421 119.149 120.570 -0.001 0.000 2.648 14 I HA 0.710 4.893 4.170 0.021 0.000 0.304 14 I C -0.507 175.674 176.117 0.106 0.000 1.009 14 I CA -1.029 60.309 61.300 0.064 0.000 1.114 14 I CB 1.980 40.039 38.000 0.097 0.000 1.293 14 I HN -0.192 nan 8.210 nan 0.000 0.449 15 S N 3.961 119.686 115.700 0.042 0.000 2.562 15 S HA 0.429 4.912 4.470 0.021 0.000 0.275 15 S C -2.322 172.163 174.600 -0.192 0.000 1.281 15 S CA -0.936 57.217 58.200 -0.078 0.000 1.045 15 S CB 0.653 63.816 63.200 -0.062 0.000 0.962 15 S HN 0.567 nan 8.310 nan 0.000 0.503 16 P HA 0.082 nan 4.420 nan 0.000 0.267 16 P C -1.006 176.205 177.300 -0.148 0.000 1.209 16 P CA -0.022 62.586 63.100 -0.820 0.000 0.763 16 P CB 0.030 31.071 31.700 -1.100 0.000 0.816 17 N N 4.103 122.869 118.700 0.110 0.000 2.800 17 N HA 0.265 5.018 4.740 0.021 0.000 0.240 17 N C -2.469 173.203 175.510 0.270 0.000 1.096 17 N CA -2.081 51.068 53.050 0.166 0.000 0.877 17 N CB 0.626 39.204 38.487 0.152 0.000 1.138 17 N HN 0.157 nan 8.380 nan 0.000 0.509 18 P HA 0.003 nan 4.420 nan 0.000 0.265 18 P C -1.273 176.035 177.300 0.013 0.000 1.193 18 P CA 0.268 63.376 63.100 0.012 0.000 0.765 18 P CB 0.293 31.976 31.700 -0.030 0.000 0.823 19 F N 2.710 122.511 119.950 -0.250 0.000 2.495 19 F HA 0.541 5.081 4.527 0.022 0.000 0.327 19 F C -0.536 175.148 175.800 -0.194 0.000 1.103 19 F CA -0.054 57.840 58.000 -0.178 0.000 0.949 19 F CB 1.527 40.442 39.000 -0.142 0.000 1.142 19 F HN 0.103 nan 8.300 nan 0.000 0.457 20 T N 5.168 119.188 114.554 -0.889 0.000 2.848 20 T HA 0.401 4.763 4.350 0.021 0.000 0.285 20 T C -0.994 173.122 174.700 -0.972 0.000 0.995 20 T CA -0.598 61.105 62.100 -0.662 0.000 0.970 20 T CB 1.586 70.234 68.868 -0.366 0.000 0.976 20 T HN 0.359 nan 8.240 nan 0.000 0.441 21 V N 3.178 122.728 119.914 -0.607 0.000 2.470 21 V HA 0.432 4.565 4.120 0.021 0.000 0.276 21 V C 0.572 176.571 176.094 -0.158 0.000 1.040 21 V CA -0.001 62.050 62.300 -0.414 0.000 1.008 21 V CB 1.055 32.781 31.823 -0.161 0.000 0.990 21 V HN 0.946 nan 8.190 nan 0.000 0.477 22 S N 6.243 121.889 115.700 -0.090 0.000 2.383 22 S HA 0.445 4.927 4.470 0.021 0.000 0.196 22 S C -0.629 174.027 174.600 0.093 0.000 1.364 22 S CA -0.639 57.570 58.200 0.015 0.000 1.212 22 S CB -0.107 63.055 63.200 -0.064 0.000 1.171 22 S HN 0.462 nan 8.310 nan 0.000 0.456 23 I N 4.817 125.513 120.570 0.209 0.000 2.396 23 I HA 0.326 4.509 4.170 0.021 0.000 0.289 23 I C -2.032 174.133 176.117 0.080 0.000 1.056 23 I CA -2.409 58.967 61.300 0.127 0.000 1.365 23 I CB 0.119 38.127 38.000 0.013 0.000 1.407 23 I HN 0.345 nan 8.210 nan 0.000 0.509 24 P HA 0.069 nan 4.420 nan 0.000 0.267 24 P C 0.529 177.845 177.300 0.028 0.000 1.200 24 P CA -0.127 62.992 63.100 0.032 0.000 0.772 24 P CB 0.823 32.535 31.700 0.020 0.000 0.855 25 D N 1.340 121.761 120.400 0.035 0.000 2.158 25 D HA -0.203 4.450 4.640 0.021 0.000 0.197 25 D C 1.574 177.884 176.300 0.018 0.000 0.995 25 D CA 1.349 55.369 54.000 0.033 0.000 0.846 25 D CB -0.126 40.693 40.800 0.031 0.000 0.941 25 D HN 0.614 nan 8.370 nan 0.000 0.456 26 E N 0.483 120.690 120.200 0.013 0.000 2.085 26 E HA -0.221 4.142 4.350 0.021 0.000 0.194 26 E C 2.022 178.626 176.600 0.007 0.000 0.994 26 E CA 0.958 57.363 56.400 0.008 0.000 0.801 26 E CB 0.072 29.777 29.700 0.008 0.000 0.743 26 E HN 0.301 nan 8.360 nan 0.000 0.453 27 Q N -0.093 119.710 119.800 0.005 0.000 2.124 27 Q HA -0.145 4.208 4.340 0.021 0.000 0.202 27 Q C 2.401 178.401 176.000 0.001 0.000 0.977 27 Q CA 1.119 56.926 55.803 0.006 0.000 0.850 27 Q CB 0.048 28.777 28.738 -0.016 0.000 0.901 27 Q HN 0.393 nan 8.270 nan 0.000 0.429 28 L N 0.325 121.535 121.223 -0.022 0.000 2.109 28 L HA -0.181 4.172 4.340 0.021 0.000 0.207 28 L C 1.815 178.675 176.870 -0.016 0.000 1.086 28 L CA 0.751 55.579 54.840 -0.019 0.000 0.760 28 L CB -0.395 41.675 42.059 0.018 0.000 0.910 28 L HN 0.149 nan 8.230 nan 0.000 0.437 29 D N 0.249 120.644 120.400 -0.008 0.000 2.097 29 D HA -0.181 4.472 4.640 0.021 0.000 0.195 29 D C 1.771 178.048 176.300 -0.038 0.000 0.989 29 D CA 1.253 55.241 54.000 -0.020 0.000 0.827 29 D CB -0.210 40.585 40.800 -0.009 0.000 0.966 29 D HN 0.239 nan 8.370 nan 0.000 0.456 30 D N 0.148 120.539 120.400 -0.015 0.000 2.104 30 D HA -0.129 4.523 4.640 0.021 0.000 0.194 30 D C 2.127 178.404 176.300 -0.039 0.000 0.994 30 D CA 0.339 54.338 54.000 -0.001 0.000 0.830 30 D CB -0.441 40.389 40.800 0.050 0.000 0.959 30 D HN 0.112 nan 8.370 nan 0.000 0.452 31 L N 1.290 122.485 121.223 -0.047 0.000 2.012 31 L HA -0.187 4.165 4.340 0.021 0.000 0.210 31 L C 2.000 178.610 176.870 -0.433 0.000 1.073 31 L CA 1.946 56.633 54.840 -0.255 0.000 0.748 31 L CB -0.542 41.379 42.059 -0.230 0.000 0.891 31 L HN -0.096 nan 8.230 nan 0.000 0.431 32 K N -1.421 118.800 120.400 -0.299 0.000 2.063 32 K HA -0.175 4.158 4.320 0.021 0.000 0.208 32 K C 1.889 178.333 176.600 -0.260 0.000 1.048 32 K CA 1.975 58.082 56.287 -0.301 0.000 0.928 32 K CB -0.243 32.164 32.500 -0.154 0.000 0.713 32 K HN 0.461 nan 8.250 nan 0.000 0.442 33 T N 1.804 116.251 114.554 -0.178 0.000 2.720 33 T HA -0.117 4.246 4.350 0.021 0.000 0.268 33 T C 1.717 176.315 174.700 -0.171 0.000 1.037 33 T CA 1.286 63.303 62.100 -0.137 0.000 1.144 33 T CB -0.071 68.747 68.868 -0.082 0.000 0.864 33 T HN 0.181 nan 8.240 nan 0.000 0.444 34 L N 0.572 121.663 121.223 -0.221 0.000 2.156 34 L HA -0.009 4.344 4.340 0.021 0.000 0.208 34 L C 2.606 179.265 176.870 -0.353 0.000 1.095 34 L CA 0.531 55.223 54.840 -0.247 0.000 0.770 34 L CB -0.602 41.315 42.059 -0.236 0.000 0.914 34 L HN 0.150 nan 8.230 nan 0.000 0.439 35 V N 0.268 119.880 119.914 -0.504 0.000 2.295 35 V HA -0.298 3.835 4.120 0.021 0.000 0.246 35 V C 2.710 178.630 176.094 -0.290 0.000 1.049 35 V CA 2.042 64.022 62.300 -0.533 0.000 1.024 35 V CB -0.633 30.691 31.823 -0.832 0.000 0.648 35 V HN 0.483 nan 8.190 nan 0.000 0.447 36 R N 0.070 120.428 120.500 -0.236 0.000 2.073 36 R HA -0.100 4.252 4.340 0.021 0.000 0.234 36 R C 2.069 178.301 176.300 -0.112 0.000 1.134 36 R CA 1.743 57.755 56.100 -0.146 0.000 0.952 36 R CB -0.232 29.995 30.300 -0.121 0.000 0.850 36 R HN 0.465 nan 8.270 nan 0.000 0.433 37 L N 0.934 122.088 121.223 -0.114 0.000 2.558 37 L HA 0.163 4.516 4.340 0.021 0.000 0.225 37 L C 0.522 177.349 176.870 -0.073 0.000 1.128 37 L CA -0.340 54.452 54.840 -0.079 0.000 0.868 37 L CB 0.222 42.242 42.059 -0.066 0.000 1.006 37 L HN 0.053 nan 8.230 nan 0.000 0.454 38 S N 0.482 116.124 115.700 -0.097 0.000 2.572 38 S HA 0.122 4.605 4.470 0.021 0.000 0.279 38 S C 0.362 174.933 174.600 -0.049 0.000 1.341 38 S CA -0.074 58.081 58.200 -0.075 0.000 1.043 38 S CB 0.834 63.972 63.200 -0.103 0.000 0.887 38 S HN 0.149 nan 8.310 nan 0.000 0.516 39 K N 1.387 121.771 120.400 -0.027 0.000 2.098 39 K HA 0.443 4.776 4.320 0.021 0.000 0.261 39 K C -0.280 176.318 176.600 -0.003 0.000 0.987 39 K CA -0.441 55.838 56.287 -0.014 0.000 0.916 39 K CB 1.106 33.603 32.500 -0.005 0.000 1.039 39 K HN 0.524 nan 8.250 nan 0.000 0.455 40 I N 1.488 122.058 120.570 0.001 0.000 2.392 40 I HA 0.257 4.440 4.170 0.021 0.000 0.295 40 I C -0.329 175.800 176.117 0.019 0.000 0.985 40 I CA -0.464 60.843 61.300 0.013 0.000 1.221 40 I CB 1.383 39.388 38.000 0.008 0.000 1.366 40 I HN 0.712 nan 8.210 nan 0.000 0.467 41 A N 9.114 131.952 122.820 0.030 0.000 2.483 41 A HA 0.386 4.719 4.320 0.021 0.000 0.238 41 A C -2.352 175.249 177.584 0.028 0.000 1.070 41 A CA -0.968 51.088 52.037 0.032 0.000 0.770 41 A CB -0.641 18.384 19.000 0.042 0.000 1.008 41 A HN 0.558 nan 8.150 nan 0.000 0.497 42 P HA 0.214 nan 4.420 nan 0.000 0.269 42 P C -2.608 174.710 177.300 0.030 0.000 1.209 42 P CA -1.051 62.063 63.100 0.024 0.000 0.776 42 P CB -0.532 31.181 31.700 0.021 0.000 0.876 43 P HA 0.066 nan 4.420 nan 0.000 0.265 43 P C -0.004 177.322 177.300 0.043 0.000 1.187 43 P CA 0.646 63.769 63.100 0.037 0.000 0.766 43 P CB 0.095 31.816 31.700 0.035 0.000 0.820 44 T N -0.969 113.614 114.554 0.048 0.000 2.887 44 T HA 0.241 4.604 4.350 0.021 0.000 0.292 44 T C 0.570 175.326 174.700 0.093 0.000 1.087 44 T CA -0.563 61.577 62.100 0.066 0.000 1.009 44 T CB 0.601 69.497 68.868 0.048 0.000 1.203 44 T HN 0.290 nan 8.240 nan 0.000 0.518 45 Y N 1.548 121.850 120.300 0.003 0.000 2.102 45 Y HA -0.236 4.325 4.550 0.018 0.000 0.280 45 Y C 2.120 178.056 175.900 0.060 0.000 1.178 45 Y CA 2.450 60.564 58.100 0.022 0.000 1.146 45 Y CB -0.504 37.955 38.460 -0.001 0.000 0.968 45 Y HN 0.837 nan 8.280 nan 0.000 0.504 46 E N -0.285 119.883 120.200 -0.053 0.000 2.072 46 E HA -0.160 4.203 4.350 0.021 0.000 0.191 46 E C 2.373 178.999 176.600 0.042 0.000 0.985 46 E CA 1.659 58.022 56.400 -0.062 0.000 0.801 46 E CB -0.408 29.176 29.700 -0.193 0.000 0.750 46 E HN 0.539 nan 8.360 nan 0.000 0.452 47 S N -0.095 115.617 115.700 0.021 0.000 2.561 47 S HA 0.038 4.521 4.470 0.021 0.000 0.225 47 S C 1.492 176.102 174.600 0.017 0.000 0.977 47 S CA 0.279 58.501 58.200 0.037 0.000 0.926 47 S CB -0.041 63.188 63.200 0.047 0.000 0.769 47 S HN 0.161 nan 8.310 nan 0.000 0.533 48 L N 0.635 121.845 121.223 -0.021 0.000 2.640 48 L HA 0.283 4.636 4.340 0.021 0.000 0.230 48 L C 0.217 177.047 176.870 -0.066 0.000 1.123 48 L CA -0.171 54.653 54.840 -0.027 0.000 0.900 48 L CB 0.027 42.081 42.059 -0.008 0.000 1.146 48 L HN 0.204 nan 8.230 nan 0.000 0.484 49 Q N 0.588 120.331 119.800 -0.095 0.000 2.323 49 Q HA 0.194 4.547 4.340 0.021 0.000 0.257 49 Q C 1.075 177.032 176.000 -0.071 0.000 1.022 49 Q CA 0.135 55.871 55.803 -0.113 0.000 0.919 49 Q CB 1.594 30.250 28.738 -0.137 0.000 1.220 49 Q HN 0.208 nan 8.270 nan 0.000 0.427 50 A N 3.687 126.474 122.820 -0.056 0.000 1.972 50 A HA -0.210 4.123 4.320 0.021 0.000 0.219 50 A C 1.282 178.833 177.584 -0.056 0.000 1.169 50 A CA 1.808 53.822 52.037 -0.038 0.000 0.635 50 A CB -0.153 18.834 19.000 -0.023 0.000 0.810 50 A HN 0.723 nan 8.150 nan 0.000 0.446 51 D N -1.544 118.808 120.400 -0.080 0.000 2.363 51 D HA 0.198 4.851 4.640 0.021 0.000 0.220 51 D C 1.218 177.444 176.300 -0.124 0.000 0.994 51 D CA 0.851 54.794 54.000 -0.095 0.000 0.890 51 D CB -0.965 39.774 40.800 -0.102 0.000 0.906 51 D HN 0.763 nan 8.370 nan 0.000 0.530 52 G N 1.699 110.422 108.800 -0.128 0.000 2.258 52 G HA2 -0.440 3.533 3.960 0.021 0.000 0.274 52 G HA3 -0.440 3.533 3.960 0.021 0.000 0.274 52 G C 1.062 175.859 174.900 -0.172 0.000 1.021 52 G CA 0.618 45.638 45.100 -0.133 0.000 0.798 52 G HN 0.650 nan 8.290 nan 0.000 0.507 53 R N -1.366 118.964 120.500 -0.284 0.000 2.237 53 R HA 0.125 4.478 4.340 0.021 0.000 0.219 53 R C 1.324 177.369 176.300 -0.425 0.000 1.080 53 R CA 1.459 57.321 56.100 -0.397 0.000 0.995 53 R CB -0.209 29.762 30.300 -0.548 0.000 0.875 53 R HN 0.382 nan 8.270 nan 0.000 0.462 54 F N 0.817 120.734 119.950 -0.055 0.000 2.641 54 F HA 0.442 4.985 4.527 0.028 0.000 0.302 54 F C 1.246 177.011 175.800 -0.058 0.000 1.098 54 F CA 0.232 58.207 58.000 -0.042 0.000 1.318 54 F CB 0.825 39.805 39.000 -0.034 0.000 1.035 54 F HN 0.389 nan 8.300 nan 0.000 0.551 55 G N 0.890 109.707 108.800 0.027 0.000 2.466 55 G HA2 -0.116 3.857 3.960 0.021 0.000 0.316 55 G HA3 -0.116 3.857 3.960 0.021 0.000 0.316 55 G C -0.395 174.456 174.900 -0.081 0.000 1.270 55 G CA -0.776 44.294 45.100 -0.050 0.000 0.982 55 G HN 0.371 nan 8.290 nan 0.000 0.506 56 I N -0.277 120.223 120.570 -0.116 0.000 2.752 56 I HA 0.504 4.687 4.170 0.021 0.000 0.287 56 I C 1.141 177.270 176.117 0.019 0.000 1.188 56 I CA 0.236 61.457 61.300 -0.131 0.000 1.427 56 I CB 0.583 38.529 38.000 -0.090 0.000 1.365 56 I HN 0.962 nan 8.210 nan 0.000 0.585 57 T N 1.599 116.188 114.554 0.057 0.000 2.899 57 T HA 0.263 4.626 4.350 0.021 0.000 0.284 57 T C 1.027 175.817 174.700 0.150 0.000 1.004 57 T CA -0.350 61.806 62.100 0.094 0.000 1.043 57 T CB 1.504 70.419 68.868 0.078 0.000 1.013 57 T HN 0.695 nan 8.240 nan 0.000 0.518 58 S N 0.121 115.881 115.700 0.099 0.000 2.370 58 S HA -0.146 4.337 4.470 0.021 0.000 0.226 58 S C 1.869 176.520 174.600 0.086 0.000 1.033 58 S CA 1.480 59.732 58.200 0.086 0.000 1.011 58 S CB -0.535 62.698 63.200 0.055 0.000 0.852 58 S HN 0.911 nan 8.310 nan 0.000 0.457 59 E N -0.439 119.813 120.200 0.087 0.000 2.058 59 E HA -0.236 4.127 4.350 0.021 0.000 0.194 59 E C 1.891 178.546 176.600 0.092 0.000 0.997 59 E CA 1.377 57.820 56.400 0.072 0.000 0.801 59 E CB -0.232 29.509 29.700 0.068 0.000 0.746 59 E HN 0.697 nan 8.360 nan 0.000 0.450 60 W N 0.835 122.117 121.300 -0.030 0.000 2.355 60 W HA -0.197 4.480 4.660 0.030 0.000 0.309 60 W C 2.087 178.578 176.519 -0.045 0.000 1.206 60 W CA 1.332 58.650 57.345 -0.044 0.000 1.284 60 W CB -0.429 28.999 29.460 -0.053 0.000 1.145 60 W HN 0.208 nan 8.180 nan 0.000 0.502 61 L N 0.367 121.683 121.223 0.154 0.000 2.056 61 L HA -0.135 4.218 4.340 0.021 0.000 0.207 61 L C 2.608 179.387 176.870 -0.152 0.000 1.078 61 L CA 2.685 57.503 54.840 -0.036 0.000 0.749 61 L CB -1.514 40.636 42.059 0.152 0.000 0.901 61 L HN 0.079 nan 8.230 nan 0.000 0.433 62 T N -2.189 112.319 114.554 -0.076 0.000 2.821 62 T HA -0.148 4.215 4.350 0.021 0.000 0.267 62 T C 1.740 176.364 174.700 -0.127 0.000 1.046 62 T CA 1.844 63.898 62.100 -0.077 0.000 1.139 62 T CB -0.202 68.646 68.868 -0.033 0.000 0.871 62 T HN 0.486 nan 8.240 nan 0.000 0.454 63 T N 2.373 116.823 114.554 -0.174 0.000 2.777 63 T HA -0.013 4.350 4.350 0.021 0.000 0.266 63 T C 2.026 176.549 174.700 -0.294 0.000 1.040 63 T CA 1.076 63.054 62.100 -0.202 0.000 1.141 63 T CB -0.201 68.552 68.868 -0.191 0.000 0.868 63 T HN 0.255 nan 8.240 nan 0.000 0.444 64 M N 0.877 120.170 119.600 -0.512 0.000 2.175 64 M HA 0.015 4.508 4.480 0.021 0.000 0.264 64 M C 2.360 178.488 176.300 -0.287 0.000 1.063 64 M CA 1.260 56.208 55.300 -0.586 0.000 1.119 64 M CB -0.997 30.939 32.600 -1.106 0.000 1.377 64 M HN 0.202 nan 8.290 nan 0.000 0.415 65 R N 0.745 121.137 120.500 -0.180 0.000 2.073 65 R HA -0.171 4.181 4.340 0.021 0.000 0.234 65 R C 1.888 178.188 176.300 0.000 0.000 1.134 65 R CA 1.805 57.898 56.100 -0.012 0.000 0.952 65 R CB -0.068 30.211 30.300 -0.036 0.000 0.850 65 R HN 0.438 nan 8.270 nan 0.000 0.433 66 E N 0.203 120.372 120.200 -0.052 0.000 2.077 66 E HA -0.188 4.175 4.350 0.021 0.000 0.193 66 E C 2.059 178.656 176.600 -0.006 0.000 0.989 66 E CA 1.479 57.860 56.400 -0.033 0.000 0.800 66 E CB 0.068 29.738 29.700 -0.049 0.000 0.746 66 E HN 0.342 nan 8.360 nan 0.000 0.452 67 K N -0.068 120.310 120.400 -0.036 0.000 2.097 67 K HA -0.168 4.165 4.320 0.021 0.000 0.206 67 K C 1.893 178.558 176.600 0.109 0.000 1.049 67 K CA 1.002 57.283 56.287 -0.009 0.000 0.933 67 K CB -0.162 32.279 32.500 -0.098 0.000 0.717 67 K HN 0.224 nan 8.250 nan 0.000 0.442 68 W N 1.668 122.891 121.300 -0.129 0.000 2.363 68 W HA -0.089 4.584 4.660 0.023 0.000 0.296 68 W C 1.525 178.036 176.519 -0.014 0.000 1.212 68 W CA 1.107 58.380 57.345 -0.120 0.000 1.260 68 W CB -0.408 28.904 29.460 -0.247 0.000 1.131 68 W HN -0.000 nan 8.180 nan 0.000 0.530 69 L N 0.002 121.317 121.223 0.152 0.000 2.162 69 L HA -0.140 4.213 4.340 0.021 0.000 0.205 69 L C 2.610 179.518 176.870 0.063 0.000 1.086 69 L CA 1.726 56.590 54.840 0.040 0.000 0.778 69 L CB -0.838 41.210 42.059 -0.019 0.000 0.928 69 L HN -0.072 nan 8.230 nan 0.000 0.446 70 S N -1.801 113.941 115.700 0.070 0.000 2.499 70 S HA 0.064 4.547 4.470 0.021 0.000 0.225 70 S C 1.536 176.173 174.600 0.062 0.000 1.050 70 S CA -0.093 58.135 58.200 0.047 0.000 0.928 70 S CB 0.253 63.465 63.200 0.021 0.000 0.803 70 S HN 0.369 nan 8.310 nan 0.000 0.506 71 E N -0.261 119.996 120.200 0.095 0.000 2.399 71 E HA 0.344 4.707 4.350 0.021 0.000 0.205 71 E C -0.371 176.305 176.600 0.127 0.000 0.906 71 E CA -0.409 56.040 56.400 0.082 0.000 0.998 71 E CB 0.248 29.978 29.700 0.051 0.000 1.002 71 E HN 0.487 nan 8.360 nan 0.000 0.501 72 F N 2.355 122.344 119.950 0.065 0.000 2.495 72 F HA 0.160 4.701 4.527 0.022 0.000 0.365 72 F C -0.250 175.629 175.800 0.131 0.000 1.090 72 F CA -0.173 57.888 58.000 0.100 0.000 1.235 72 F CB 0.709 39.834 39.000 0.209 0.000 1.119 72 F HN -0.239 nan 8.300 nan 0.000 0.562 73 D N 6.742 126.708 120.400 -0.724 0.000 2.696 73 D HA 0.040 4.693 4.640 0.021 0.000 0.251 73 D C 0.288 176.165 176.300 -0.704 0.000 1.188 73 D CA -0.525 53.183 54.000 -0.487 0.000 0.876 73 D CB 0.558 41.230 40.800 -0.212 0.000 1.334 73 D HN 0.774 nan 8.370 nan 0.000 0.540 74 W N 5.136 126.140 121.300 -0.494 0.000 2.388 74 W HA -0.141 4.531 4.660 0.020 0.000 0.294 74 W C 1.084 177.606 176.519 0.006 0.000 1.212 74 W CA 0.582 57.846 57.345 -0.135 0.000 1.271 74 W CB 0.294 29.859 29.460 0.174 0.000 1.126 74 W HN 0.379 nan 8.180 nan 0.000 0.535 75 R N 0.231 120.725 120.500 -0.010 0.000 2.083 75 R HA -0.154 4.199 4.340 0.021 0.000 0.237 75 R C -0.214 175.988 176.300 -0.164 0.000 1.137 75 R CA 1.728 57.789 56.100 -0.065 0.000 0.951 75 R CB -2.432 27.880 30.300 0.021 0.000 0.851 75 R HN 0.242 nan 8.270 nan 0.000 0.434 76 P HA -0.123 nan 4.420 nan 0.000 0.217 76 P C 1.316 178.545 177.300 -0.118 0.000 1.150 76 P CA 0.875 63.908 63.100 -0.112 0.000 0.832 76 P CB -0.205 31.441 31.700 -0.089 0.000 0.787 77 F N 1.160 120.896 119.950 -0.357 0.000 2.146 77 F HA -0.111 4.429 4.527 0.022 0.000 0.298 77 F C 2.213 177.742 175.800 -0.453 0.000 1.096 77 F CA 1.414 59.178 58.000 -0.392 0.000 1.275 77 F CB -0.721 38.001 39.000 -0.463 0.000 1.008 77 F HN -0.105 nan 8.300 nan 0.000 0.480 78 E N 0.207 119.912 120.200 -0.824 0.000 2.085 78 E HA -0.229 4.134 4.350 0.021 0.000 0.194 78 E C 2.276 178.671 176.600 -0.342 0.000 0.994 78 E CA 1.148 57.137 56.400 -0.686 0.000 0.801 78 E CB -0.351 29.046 29.700 -0.504 0.000 0.743 78 E HN 0.465 nan 8.360 nan 0.000 0.453 79 A N 1.314 123.991 122.820 -0.238 0.000 1.933 79 A HA -0.210 4.122 4.320 0.021 0.000 0.218 79 A C 2.184 179.715 177.584 -0.088 0.000 1.175 79 A CA 1.631 53.592 52.037 -0.126 0.000 0.628 79 A CB -0.561 18.384 19.000 -0.091 0.000 0.814 79 A HN 0.234 nan 8.150 nan 0.000 0.444 80 R N -0.315 120.121 120.500 -0.108 0.000 2.081 80 R HA -0.048 4.305 4.340 0.021 0.000 0.235 80 R C 1.970 178.349 176.300 0.132 0.000 1.131 80 R CA 1.386 57.493 56.100 0.012 0.000 0.960 80 R CB -0.414 29.903 30.300 0.027 0.000 0.856 80 R HN 0.532 nan 8.270 nan 0.000 0.436 81 L N 0.828 121.977 121.223 -0.123 0.000 2.042 81 L HA -0.217 4.136 4.340 0.021 0.000 0.210 81 L C 1.571 178.622 176.870 0.302 0.000 1.076 81 L CA 1.239 56.105 54.840 0.044 0.000 0.749 81 L CB -0.521 41.415 42.059 -0.205 0.000 0.893 81 L HN 0.273 nan 8.230 nan 0.000 0.432 82 N N -0.423 118.333 118.700 0.093 0.000 2.521 82 N HA -0.074 4.679 4.740 0.021 0.000 0.188 82 N C 1.895 177.436 175.510 0.051 0.000 1.146 82 N CA 1.017 54.101 53.050 0.057 0.000 0.893 82 N CB 0.023 38.484 38.487 -0.043 0.000 0.975 82 N HN 0.369 nan 8.380 nan 0.000 0.451 83 S N -0.795 114.957 115.700 0.087 0.000 2.461 83 S HA 0.067 4.550 4.470 0.021 0.000 0.228 83 S C 0.544 174.992 174.600 -0.252 0.000 1.005 83 S CA 0.181 58.333 58.200 -0.079 0.000 0.942 83 S CB -0.168 62.967 63.200 -0.110 0.000 0.776 83 S HN 0.045 nan 8.310 nan 0.000 0.514 84 F N 2.084 122.012 119.950 -0.036 0.000 2.470 84 F HA 0.579 5.119 4.527 0.022 0.000 0.329 84 F C -2.533 173.239 175.800 -0.047 0.000 1.072 84 F CA -2.767 55.170 58.000 -0.106 0.000 0.989 84 F CB 0.717 39.495 39.000 -0.371 0.000 1.193 84 F HN -0.135 nan 8.300 nan 0.000 0.481 85 P HA 0.087 nan 4.420 nan 0.000 0.267 85 P C -1.389 175.795 177.300 -0.193 0.000 1.209 85 P CA 0.078 63.160 63.100 -0.029 0.000 0.763 85 P CB 0.360 32.210 31.700 0.250 0.000 0.816 86 Q N 2.005 121.470 119.800 -0.559 0.000 2.394 86 Q HA 0.699 5.052 4.340 0.021 0.000 0.273 86 Q C -1.005 174.369 176.000 -1.043 0.000 1.089 86 Q CA -0.509 54.964 55.803 -0.550 0.000 0.812 86 Q CB 1.871 30.569 28.738 -0.067 0.000 1.353 86 Q HN 0.336 nan 8.270 nan 0.000 0.438 87 F N -0.644 118.980 119.950 -0.543 0.000 2.662 87 F HA 0.578 5.118 4.527 0.021 0.000 0.312 87 F C -0.068 175.375 175.800 -0.594 0.000 1.113 87 F CA -0.863 56.830 58.000 -0.511 0.000 0.951 87 F CB 2.113 40.765 39.000 -0.581 0.000 1.344 87 F HN 0.450 nan 8.300 nan 0.000 0.462 88 T N -2.158 112.404 114.554 0.014 0.000 2.907 88 T HA 0.782 5.145 4.350 0.021 0.000 0.292 88 T C -0.891 173.965 174.700 0.259 0.000 1.043 88 T CA -0.721 61.429 62.100 0.084 0.000 1.003 88 T CB 2.048 70.954 68.868 0.063 0.000 1.084 88 T HN 0.778 nan 8.240 nan 0.000 0.483 89 T N 0.585 115.321 114.554 0.302 0.000 2.883 89 T HA 0.460 4.823 4.350 0.021 0.000 0.301 89 T C -1.673 173.126 174.700 0.164 0.000 1.158 89 T CA -0.675 61.575 62.100 0.249 0.000 1.007 89 T CB 1.744 70.789 68.868 0.296 0.000 1.186 89 T HN 0.662 nan 8.240 nan 0.000 0.499 90 E N 2.838 123.109 120.200 0.119 0.000 2.146 90 E HA 0.454 4.817 4.350 0.021 0.000 0.282 90 E C -0.633 176.011 176.600 0.073 0.000 0.989 90 E CA -0.248 56.204 56.400 0.087 0.000 0.799 90 E CB 1.294 31.036 29.700 0.070 0.000 1.088 90 E HN 0.499 nan 8.360 nan 0.000 0.397 91 I N 1.686 122.298 120.570 0.070 0.000 2.468 91 I HA 0.087 4.270 4.170 0.021 0.000 0.285 91 I C 0.238 176.398 176.117 0.072 0.000 1.039 91 I CA -0.336 61.003 61.300 0.066 0.000 1.074 91 I CB 1.086 39.125 38.000 0.065 0.000 1.228 91 I HN 0.488 nan 8.210 nan 0.000 0.436 92 E N 4.227 124.469 120.200 0.070 0.000 2.440 92 E HA -0.271 4.091 4.350 0.021 0.000 0.246 92 E C 1.087 177.717 176.600 0.051 0.000 1.165 92 E CA 0.660 57.104 56.400 0.074 0.000 0.726 92 E CB -1.106 28.664 29.700 0.116 0.000 1.271 92 E HN 1.218 nan 8.360 nan 0.000 0.397 93 G N -0.690 108.133 108.800 0.039 0.000 2.184 93 G HA2 -0.336 3.637 3.960 0.021 0.000 0.264 93 G HA3 -0.336 3.637 3.960 0.021 0.000 0.264 93 G C 0.256 175.162 174.900 0.009 0.000 0.975 93 G CA 0.590 45.704 45.100 0.023 0.000 0.642 93 G HN 0.286 nan 8.290 nan 0.000 0.536 94 L N 1.198 122.429 121.223 0.013 0.000 2.307 94 L HA 0.508 4.861 4.340 0.021 0.000 0.282 94 L C 0.493 177.386 176.870 0.038 0.000 1.051 94 L CA -0.750 54.090 54.840 -0.001 0.000 0.804 94 L CB 1.650 43.694 42.059 -0.025 0.000 1.197 94 L HN 0.024 nan 8.230 nan 0.000 0.431 95 T N 4.294 118.871 114.554 0.040 0.000 2.727 95 T HA 0.331 4.694 4.350 0.021 0.000 0.295 95 T C 0.119 174.872 174.700 0.088 0.000 0.915 95 T CA -0.169 61.973 62.100 0.069 0.000 1.066 95 T CB 0.038 68.944 68.868 0.064 0.000 0.891 95 T HN 0.159 nan 8.240 nan 0.000 0.516 96 I N 4.674 125.321 120.570 0.128 0.000 2.307 96 I HA 0.192 4.375 4.170 0.021 0.000 0.289 96 I C 0.684 176.943 176.117 0.238 0.000 1.021 96 I CA -0.786 60.619 61.300 0.175 0.000 1.224 96 I CB 0.520 38.618 38.000 0.162 0.000 1.376 96 I HN 0.672 nan 8.210 nan 0.000 0.470 97 H N 8.221 127.331 119.070 0.065 0.000 2.511 97 H HA 0.499 5.068 4.556 0.021 0.000 0.346 97 H C -1.551 173.850 175.328 0.121 0.000 1.128 97 H CA -0.172 55.822 56.048 -0.090 0.000 1.342 97 H CB 1.420 31.002 29.762 -0.300 0.000 1.470 97 H HN 0.436 nan 8.280 nan 0.000 0.546 98 F N 1.264 120.748 119.950 -0.777 0.000 2.641 98 F HA 0.676 5.215 4.527 0.021 0.000 0.308 98 F C -1.595 173.908 175.800 -0.494 0.000 1.105 98 F CA -1.086 56.601 58.000 -0.521 0.000 0.964 98 F CB 0.659 39.582 39.000 -0.128 0.000 1.294 98 F HN 0.609 nan 8.300 nan 0.000 0.442 99 A N 1.722 124.468 122.820 -0.124 0.000 2.282 99 A HA 1.009 5.342 4.320 0.021 0.000 0.319 99 A C -0.685 177.001 177.584 0.170 0.000 1.121 99 A CA -0.200 51.877 52.037 0.067 0.000 0.836 99 A CB 0.942 20.152 19.000 0.349 0.000 1.146 99 A HN 2.083 nan 8.150 nan 0.000 0.494 100 A N 0.607 123.499 122.820 0.120 0.000 2.604 100 A HA 0.654 4.987 4.320 0.021 0.000 0.295 100 A C -1.532 175.985 177.584 -0.111 0.000 1.067 100 A CA -0.415 51.557 52.037 -0.108 0.000 0.683 100 A CB 0.880 19.644 19.000 -0.393 0.000 1.281 100 A HN 0.831 nan 8.150 nan 0.000 0.407 101 L N 1.704 122.781 121.223 -0.243 0.000 2.342 101 L HA 0.524 4.876 4.340 0.021 0.000 0.276 101 L C -1.460 175.376 176.870 -0.057 0.000 0.997 101 L CA -0.242 54.556 54.840 -0.071 0.000 0.838 101 L CB 1.129 43.083 42.059 -0.175 0.000 1.224 101 L HN 0.644 nan 8.230 nan 0.000 0.416 102 F N 1.183 121.382 119.950 0.415 0.000 2.408 102 F HA 0.348 4.888 4.527 0.022 0.000 0.344 102 F C 0.930 176.984 175.800 0.424 0.000 1.112 102 F CA -0.133 58.147 58.000 0.467 0.000 1.096 102 F CB 1.836 41.066 39.000 0.385 0.000 1.129 102 F HN 0.327 nan 8.300 nan 0.000 0.486 103 S N 1.397 117.393 115.700 0.493 0.000 2.617 103 S HA 0.195 4.677 4.470 0.021 0.000 0.269 103 S C 0.894 175.645 174.600 0.252 0.000 1.292 103 S CA -0.431 57.874 58.200 0.176 0.000 1.010 103 S CB 0.760 63.822 63.200 -0.229 0.000 0.944 103 S HN 0.761 nan 8.310 nan 0.000 0.536 104 E N 1.014 121.287 120.200 0.122 0.000 2.474 104 E HA 0.088 4.451 4.350 0.021 0.000 0.194 104 E C 0.051 176.701 176.600 0.082 0.000 1.041 104 E CA 0.042 56.505 56.400 0.105 0.000 0.874 104 E CB 0.297 30.023 29.700 0.043 0.000 0.914 104 E HN 0.474 nan 8.360 nan 0.000 0.498 105 R N 1.078 121.602 120.500 0.039 0.000 2.442 105 R HA 0.029 4.382 4.340 0.021 0.000 0.291 105 R C 0.814 177.158 176.300 0.073 0.000 1.069 105 R CA -0.044 56.068 56.100 0.020 0.000 1.022 105 R CB 0.601 30.872 30.300 -0.049 0.000 0.976 105 R HN -0.021 nan 8.270 nan 0.000 0.443 106 E N 1.432 121.683 120.200 0.084 0.000 2.274 106 E HA -0.144 4.219 4.350 0.021 0.000 0.194 106 E C 0.698 177.379 176.600 0.134 0.000 0.996 106 E CA 1.163 57.636 56.400 0.122 0.000 0.840 106 E CB 0.184 29.939 29.700 0.092 0.000 0.772 106 E HN 0.588 nan 8.360 nan 0.000 0.491 107 D N -0.752 119.701 120.400 0.089 0.000 2.340 107 D HA 0.086 4.739 4.640 0.021 0.000 0.217 107 D C 0.022 176.348 176.300 0.044 0.000 1.081 107 D CA -0.091 53.971 54.000 0.103 0.000 0.842 107 D CB -0.260 40.593 40.800 0.089 0.000 0.934 107 D HN 0.066 nan 8.370 nan 0.000 0.511 108 A N 0.637 123.434 122.820 -0.038 0.000 2.511 108 A HA 0.356 4.689 4.320 0.021 0.000 0.242 108 A C 0.347 177.810 177.584 -0.201 0.000 1.069 108 A CA -0.426 51.474 52.037 -0.229 0.000 0.763 108 A CB 0.527 19.175 19.000 -0.587 0.000 1.001 108 A HN 0.117 nan 8.150 nan 0.000 0.498 109 V N 5.529 125.258 119.914 -0.309 0.000 2.455 109 V HA 0.233 4.366 4.120 0.021 0.000 0.273 109 V C -2.144 173.645 176.094 -0.508 0.000 1.045 109 V CA -1.176 60.726 62.300 -0.663 0.000 0.976 109 V CB 0.852 32.088 31.823 -0.978 0.000 0.993 109 V HN 0.757 nan 8.190 nan 0.000 0.475 110 P HA 0.450 nan 4.420 nan 0.000 0.281 110 P C -0.702 176.291 177.300 -0.512 0.000 1.252 110 P CA -0.015 62.669 63.100 -0.694 0.000 0.778 110 P CB 0.585 31.548 31.700 -1.228 0.000 0.895 111 I N 1.911 122.204 120.570 -0.461 0.000 2.533 111 I HA 0.609 4.792 4.170 0.021 0.000 0.290 111 I C -0.215 175.707 176.117 -0.324 0.000 1.056 111 I CA -1.043 60.039 61.300 -0.363 0.000 1.057 111 I CB 2.294 40.016 38.000 -0.464 0.000 1.240 111 I HN 0.240 nan 8.210 nan 0.000 0.423 112 A N 7.020 129.687 122.820 -0.254 0.000 2.304 112 A HA 0.879 5.212 4.320 0.021 0.000 0.323 112 A C -1.001 176.417 177.584 -0.277 0.000 1.195 112 A CA -0.414 51.460 52.037 -0.271 0.000 0.826 112 A CB 0.759 19.592 19.000 -0.278 0.000 1.184 112 A HN 0.595 nan 8.150 nan 0.000 0.496 113 L N 2.766 123.746 121.223 -0.404 0.000 2.305 113 L HA 0.515 4.868 4.340 0.021 0.000 0.284 113 L C -0.565 175.992 176.870 -0.521 0.000 1.013 113 L CA 0.152 54.614 54.840 -0.631 0.000 0.819 113 L CB 1.415 42.721 42.059 -1.255 0.000 1.227 113 L HN 0.572 nan 8.230 nan 0.000 0.417 114 L N 3.757 124.867 121.223 -0.188 0.000 2.305 114 L HA 0.495 4.848 4.340 0.021 0.000 0.284 114 L C 0.287 177.278 176.870 0.202 0.000 1.013 114 L CA -0.805 54.023 54.840 -0.020 0.000 0.819 114 L CB 1.054 43.070 42.059 -0.071 0.000 1.227 114 L HN 0.703 nan 8.230 nan 0.000 0.417 115 H N 1.569 120.801 119.070 0.269 0.000 2.509 115 H HA 0.681 5.249 4.556 0.021 0.000 0.360 115 H C -0.360 174.953 175.328 -0.025 0.000 1.398 115 H CA -0.198 55.954 56.048 0.174 0.000 1.429 115 H CB 1.743 31.591 29.762 0.145 0.000 1.611 115 H HN 0.604 nan 8.280 nan 0.000 0.606 116 G N -1.272 107.634 108.800 0.177 0.000 3.195 116 G HA2 0.315 4.288 3.960 0.021 0.000 0.217 116 G HA3 0.315 4.288 3.960 0.021 0.000 0.217 116 G C -1.949 173.232 174.900 0.469 0.000 1.166 116 G CA -1.021 44.157 45.100 0.130 0.000 0.812 116 G HN 0.678 nan 8.290 nan 0.000 0.617 117 W N 1.916 123.447 121.300 0.386 0.000 2.573 117 W HA 0.627 5.298 4.660 0.018 0.000 0.326 117 W C -1.958 174.907 176.519 0.576 0.000 1.049 117 W CA -2.360 55.373 57.345 0.647 0.000 1.220 117 W CB 2.409 32.321 29.460 0.752 0.000 1.373 117 W HN 0.261 nan 8.180 nan 0.000 0.507 118 P HA 0.231 nan 4.420 nan 0.000 0.221 118 P C 0.186 177.337 177.300 -0.248 0.000 1.854 118 P CA 0.084 62.600 63.100 -0.973 0.000 0.985 118 P CB 0.341 31.031 31.700 -1.683 0.000 1.711 119 G N 0.342 109.261 108.800 0.199 0.000 2.606 119 G HA2 0.645 4.618 3.960 0.021 0.000 0.262 119 G HA3 0.645 4.618 3.960 0.021 0.000 0.262 119 G C -0.533 174.399 174.900 0.054 0.000 1.394 119 G CA -0.341 44.868 45.100 0.181 0.000 1.044 119 G HN 0.407 nan 8.290 nan 0.000 0.553 120 S N -2.704 112.827 115.700 -0.282 0.000 2.656 120 S HA 0.306 4.789 4.470 0.021 0.000 0.265 120 S C 0.696 175.108 174.600 -0.314 0.000 1.132 120 S CA 0.206 58.011 58.200 -0.659 0.000 0.819 120 S CB 0.094 63.216 63.200 -0.129 0.000 1.119 120 S HN 1.440 nan 8.310 nan 0.000 0.476 121 F N 0.353 120.257 119.950 -0.077 0.000 2.192 121 F HA 0.063 4.603 4.527 0.022 0.000 0.301 121 F C 1.977 177.896 175.800 0.197 0.000 1.079 121 F CA 1.402 59.560 58.000 0.263 0.000 1.303 121 F CB -0.926 38.294 39.000 0.366 0.000 1.024 121 F HN 0.376 nan 8.300 nan 0.000 0.494 122 V N 1.040 120.366 119.914 -0.981 0.000 3.141 122 V HA -0.169 3.964 4.120 0.021 0.000 0.265 122 V C 2.037 177.915 176.094 -0.359 0.000 1.126 122 V CA 1.733 63.442 62.300 -0.986 0.000 1.141 122 V CB -0.652 30.512 31.823 -1.098 0.000 0.743 122 V HN 0.512 nan 8.190 nan 0.000 0.492 123 E N -0.405 119.648 120.200 -0.245 0.000 2.204 123 E HA -0.194 4.169 4.350 0.021 0.000 0.195 123 E C 1.588 178.013 176.600 -0.292 0.000 0.990 123 E CA 1.358 57.598 56.400 -0.266 0.000 0.821 123 E CB -0.133 29.360 29.700 -0.345 0.000 0.750 123 E HN 0.728 nan 8.360 nan 0.000 0.477 124 F N -0.901 119.087 119.950 0.064 0.000 2.797 124 F HA 0.029 4.569 4.527 0.022 0.000 0.302 124 F C 1.372 177.223 175.800 0.084 0.000 1.130 124 F CA 0.080 58.130 58.000 0.083 0.000 1.387 124 F CB 0.013 39.071 39.000 0.096 0.000 1.107 124 F HN -0.002 nan 8.300 nan 0.000 0.577 125 Y N 0.841 121.107 120.300 -0.056 0.000 2.128 125 Y HA -0.136 4.427 4.550 0.022 0.000 0.284 125 Y C -0.267 175.559 175.900 -0.124 0.000 1.154 125 Y CA 0.880 58.846 58.100 -0.223 0.000 1.149 125 Y CB -2.266 36.099 38.460 -0.159 0.000 0.976 125 Y HN 0.027 nan 8.280 nan 0.000 0.505 126 P HA -0.206 nan 4.420 nan 0.000 0.216 126 P C 1.759 179.103 177.300 0.073 0.000 1.153 126 P CA 1.875 65.022 63.100 0.077 0.000 0.858 126 P CB -0.105 31.617 31.700 0.036 0.000 0.789 127 I N -1.567 119.065 120.570 0.103 0.000 2.252 127 I HA -0.214 3.969 4.170 0.021 0.000 0.245 127 I C 2.280 178.529 176.117 0.220 0.000 1.102 127 I CA 1.230 62.630 61.300 0.166 0.000 1.385 127 I CB -0.594 37.570 38.000 0.273 0.000 1.064 127 I HN -0.107 nan 8.210 nan 0.000 0.414 128 L N 0.039 121.301 121.223 0.064 0.000 2.042 128 L HA -0.258 4.095 4.340 0.021 0.000 0.210 128 L C 2.659 179.610 176.870 0.134 0.000 1.076 128 L CA 1.263 56.068 54.840 -0.059 0.000 0.749 128 L CB -0.622 41.025 42.059 -0.688 0.000 0.893 128 L HN 0.294 nan 8.230 nan 0.000 0.432 129 Q N 0.657 120.556 119.800 0.166 0.000 2.084 129 Q HA -0.178 4.175 4.340 0.021 0.000 0.202 129 Q C 2.145 178.243 176.000 0.162 0.000 0.978 129 Q CA 1.704 57.704 55.803 0.328 0.000 0.844 129 Q CB -0.343 28.569 28.738 0.290 0.000 0.898 129 Q HN 0.456 nan 8.270 nan 0.000 0.426 130 L N -0.875 120.405 121.223 0.094 0.000 2.046 130 L HA -0.154 4.199 4.340 0.021 0.000 0.208 130 L C 2.107 178.971 176.870 -0.010 0.000 1.077 130 L CA 1.159 55.994 54.840 -0.008 0.000 0.747 130 L CB -0.494 41.506 42.059 -0.098 0.000 0.896 130 L HN 0.213 nan 8.230 nan 0.000 0.432 131 F N -0.133 119.872 119.950 0.091 0.000 2.134 131 F HA -0.178 4.362 4.527 0.021 0.000 0.299 131 F C 2.843 178.705 175.800 0.103 0.000 1.097 131 F CA 1.410 59.504 58.000 0.156 0.000 1.264 131 F CB -0.409 38.631 39.000 0.067 0.000 1.001 131 F HN -0.036 nan 8.300 nan 0.000 0.479 132 R N 0.776 121.361 120.500 0.141 0.000 2.096 132 R HA -0.168 4.185 4.340 0.021 0.000 0.235 132 R C 1.881 178.238 176.300 0.094 0.000 1.127 132 R CA 1.795 57.865 56.100 -0.050 0.000 0.968 132 R CB -0.285 29.954 30.300 -0.102 0.000 0.861 132 R HN 0.333 nan 8.270 nan 0.000 0.440 133 E N 0.007 120.250 120.200 0.071 0.000 2.106 133 E HA -0.163 4.200 4.350 0.021 0.000 0.192 133 E C 1.664 178.256 176.600 -0.013 0.000 0.984 133 E CA 1.315 57.734 56.400 0.032 0.000 0.806 133 E CB 0.125 29.828 29.700 0.005 0.000 0.750 133 E HN 0.496 nan 8.360 nan 0.000 0.458 134 E N -1.007 119.154 120.200 -0.064 0.000 2.318 134 E HA 0.013 4.376 4.350 0.021 0.000 0.193 134 E C -0.377 175.911 176.600 -0.519 0.000 0.998 134 E CA 0.392 56.592 56.400 -0.333 0.000 0.859 134 E CB 0.404 29.801 29.700 -0.504 0.000 0.812 134 E HN 0.147 nan 8.360 nan 0.000 0.492 135 Y N -0.532 119.848 120.300 0.133 0.000 2.605 135 Y HA 0.282 4.845 4.550 0.021 0.000 0.343 135 Y C 0.442 176.518 175.900 0.294 0.000 1.036 135 Y CA -1.261 56.947 58.100 0.180 0.000 1.065 135 Y CB 1.568 40.148 38.460 0.200 0.000 1.288 135 Y HN -0.237 nan 8.280 nan 0.000 0.481 136 T N -2.633 112.158 114.554 0.394 0.000 2.936 136 T HA 0.350 4.713 4.350 0.021 0.000 0.282 136 T C -2.353 172.434 174.700 0.145 0.000 1.003 136 T CA -2.418 59.823 62.100 0.236 0.000 1.005 136 T CB 1.780 70.696 68.868 0.081 0.000 1.097 136 T HN 0.262 nan 8.240 nan 0.000 0.532 137 P HA -0.051 nan 4.420 nan 0.000 0.218 137 P C 0.912 178.183 177.300 -0.050 0.000 1.146 137 P CA 0.990 63.892 63.100 -0.331 0.000 0.813 137 P CB 0.032 31.416 31.700 -0.527 0.000 0.778 138 E N -1.612 118.571 120.200 -0.028 0.000 2.285 138 E HA -0.065 4.298 4.350 0.021 0.000 0.194 138 E C 1.703 178.322 176.600 0.031 0.000 0.997 138 E CA 1.497 57.900 56.400 0.005 0.000 0.845 138 E CB -0.700 29.002 29.700 0.003 0.000 0.782 138 E HN 0.380 nan 8.360 nan 0.000 0.491 139 T N -1.969 112.634 114.554 0.082 0.000 2.971 139 T HA 0.164 4.527 4.350 0.021 0.000 0.252 139 T C 0.631 175.337 174.700 0.010 0.000 1.022 139 T CA -0.513 61.652 62.100 0.108 0.000 0.980 139 T CB -0.082 68.922 68.868 0.228 0.000 1.044 139 T HN -0.020 nan 8.240 nan 0.000 0.501 140 L N 5.160 126.380 121.223 -0.005 0.000 2.660 140 L HA 0.224 4.577 4.340 0.021 0.000 0.272 140 L C -1.424 175.147 176.870 -0.497 0.000 1.194 140 L CA -1.293 53.366 54.840 -0.301 0.000 0.945 140 L CB 0.720 42.799 42.059 0.033 0.000 1.212 140 L HN -0.051 nan 8.230 nan 0.000 0.490 141 P HA -0.026 nan 4.420 nan 0.000 0.231 141 P C -0.527 176.282 177.300 -0.820 0.000 1.168 141 P CA 0.894 63.479 63.100 -0.859 0.000 0.779 141 P CB 0.136 31.128 31.700 -1.180 0.000 0.844 142 F N -0.999 118.651 119.950 -0.499 0.000 2.593 142 F HA 0.409 4.949 4.527 0.022 0.000 0.320 142 F C 1.006 176.460 175.800 -0.577 0.000 1.060 142 F CA -1.669 55.997 58.000 -0.557 0.000 0.940 142 F CB 0.360 39.010 39.000 -0.583 0.000 1.268 142 F HN -0.185 nan 8.300 nan 0.000 0.475 143 H N 2.687 121.666 119.070 -0.152 0.000 2.562 143 H HA 0.478 5.046 4.556 0.021 0.000 0.314 143 H C -0.771 174.359 175.328 -0.330 0.000 1.079 143 H CA -0.278 55.663 56.048 -0.178 0.000 1.349 143 H CB 1.318 30.980 29.762 -0.166 0.000 1.432 143 H HN 0.387 nan 8.280 nan 0.000 0.479 144 L N 4.112 125.188 121.223 -0.244 0.000 2.318 144 L HA 0.304 4.657 4.340 0.021 0.000 0.277 144 L C -0.313 176.369 176.870 -0.313 0.000 1.008 144 L CA -0.744 53.897 54.840 -0.332 0.000 0.846 144 L CB 1.440 43.263 42.059 -0.394 0.000 1.220 144 L HN 0.214 nan 8.230 nan 0.000 0.423 145 V N 4.225 123.971 119.914 -0.279 0.000 2.417 145 V HA 0.372 4.505 4.120 0.021 0.000 0.291 145 V C 0.031 176.021 176.094 -0.175 0.000 1.024 145 V CA -0.611 61.567 62.300 -0.204 0.000 0.861 145 V CB 2.104 33.812 31.823 -0.192 0.000 0.985 145 V HN 0.405 nan 8.190 nan 0.000 0.436 146 V N 7.435 127.325 119.914 -0.040 0.000 2.276 146 V HA 0.328 4.461 4.120 0.021 0.000 0.268 146 V C -2.202 173.999 176.094 0.179 0.000 1.032 146 V CA -1.530 60.788 62.300 0.030 0.000 0.810 146 V CB 1.257 33.173 31.823 0.156 0.000 1.060 146 V HN 0.718 nan 8.190 nan 0.000 0.446 147 P HA 0.269 nan 4.420 nan 0.000 0.277 147 P C -0.179 177.313 177.300 0.320 0.000 1.240 147 P CA -0.186 63.020 63.100 0.177 0.000 0.798 147 P CB 1.211 32.935 31.700 0.040 0.000 0.979 148 S N 2.065 117.989 115.700 0.373 0.000 2.439 148 S HA 0.253 4.736 4.470 0.021 0.000 0.282 148 S C 0.593 175.417 174.600 0.373 0.000 1.170 148 S CA -0.466 58.041 58.200 0.511 0.000 1.054 148 S CB -0.477 63.021 63.200 0.497 0.000 0.956 148 S HN 0.278 nan 8.310 nan 0.000 0.490 149 L N 4.563 125.976 121.223 0.315 0.000 2.483 149 L HA 0.161 4.514 4.340 0.021 0.000 0.275 149 L C -2.035 175.092 176.870 0.428 0.000 1.220 149 L CA -1.752 53.224 54.840 0.227 0.000 0.833 149 L CB -0.240 41.818 42.059 -0.001 0.000 1.102 149 L HN 0.305 nan 8.230 nan 0.000 0.490 150 P HA -0.062 nan 4.420 nan 0.000 0.261 150 P C 0.681 178.172 177.300 0.318 0.000 1.165 150 P CA 1.210 64.460 63.100 0.249 0.000 0.759 150 P CB 0.461 32.282 31.700 0.201 0.000 0.772 151 G N 1.366 110.235 108.800 0.114 0.000 2.175 151 G HA2 -0.243 3.729 3.960 0.021 0.000 0.244 151 G HA3 -0.243 3.729 3.960 0.021 0.000 0.244 151 G C -0.431 174.404 174.900 -0.108 0.000 0.982 151 G CA -0.411 44.680 45.100 -0.014 0.000 0.641 151 G HN 0.453 nan 8.290 nan 0.000 0.527 152 Y N 1.195 121.533 120.300 0.063 0.000 2.377 152 Y HA 0.457 5.019 4.550 0.020 0.000 0.339 152 Y C 1.679 177.526 175.900 -0.089 0.000 1.011 152 Y CA 0.530 58.629 58.100 -0.002 0.000 1.093 152 Y CB 1.771 40.359 38.460 0.213 0.000 1.201 152 Y HN 0.902 nan 8.280 nan 0.000 0.455 153 T N -0.616 113.866 114.554 -0.121 0.000 13.618 153 T HA -0.418 3.945 4.350 0.021 0.000 0.415 153 T C 0.673 175.079 174.700 -0.490 0.000 1.445 153 T CA 2.125 63.985 62.100 -0.400 0.000 2.324 153 T CB -1.328 67.360 68.868 -0.299 0.000 2.756 153 T HN 0.462 nan 8.240 nan 0.000 0.458 154 F N 2.657 122.529 119.950 -0.131 0.000 2.797 154 F HA 0.531 5.071 4.527 0.022 0.000 0.302 154 F C 1.835 177.520 175.800 -0.191 0.000 1.130 154 F CA -0.105 57.720 58.000 -0.291 0.000 1.387 154 F CB 0.091 38.609 39.000 -0.803 0.000 1.107 154 F HN 0.301 nan 8.300 nan 0.000 0.577 155 S N 0.321 116.056 115.700 0.060 0.000 2.562 155 S HA 0.352 4.835 4.470 0.021 0.000 0.275 155 S C 0.593 175.216 174.600 0.038 0.000 1.281 155 S CA -0.685 57.573 58.200 0.097 0.000 1.045 155 S CB 0.951 64.257 63.200 0.177 0.000 0.962 155 S HN 0.336 nan 8.310 nan 0.000 0.503 156 S N 2.758 118.469 115.700 0.018 0.000 2.632 156 S HA 0.852 5.335 4.470 0.021 0.000 0.267 156 S C 0.798 175.348 174.600 -0.084 0.000 1.193 156 S CA 0.010 58.193 58.200 -0.029 0.000 1.003 156 S CB -0.163 63.024 63.200 -0.022 0.000 1.073 156 S HN 1.602 nan 8.310 nan 0.000 0.553 157 G N 0.180 108.895 108.800 -0.141 0.000 2.741 157 G HA2 -0.067 3.906 3.960 0.021 0.000 0.222 157 G HA3 -0.067 3.906 3.960 0.021 0.000 0.222 157 G C -3.002 171.725 174.900 -0.288 0.000 1.364 157 G CA -0.380 44.565 45.100 -0.258 0.000 0.866 157 G HN 0.816 nan 8.290 nan 0.000 0.555 158 P HA 0.376 nan 4.420 nan 0.000 0.277 158 P C -2.404 174.598 177.300 -0.496 0.000 1.276 158 P CA -0.877 61.753 63.100 -0.783 0.000 0.788 158 P CB -0.576 30.441 31.700 -1.138 0.000 1.114 159 P HA 0.093 nan 4.420 nan 0.000 0.267 159 P C 0.828 178.040 177.300 -0.145 0.000 1.201 159 P CA 0.315 63.280 63.100 -0.225 0.000 0.775 159 P CB 0.183 31.806 31.700 -0.128 0.000 0.854 160 L N 1.169 122.337 121.223 -0.091 0.000 2.375 160 L HA 0.001 4.354 4.340 0.021 0.000 0.215 160 L C 1.253 178.106 176.870 -0.028 0.000 1.108 160 L CA 0.962 55.766 54.840 -0.060 0.000 0.830 160 L CB -0.441 41.589 42.059 -0.049 0.000 0.959 160 L HN 0.425 nan 8.230 nan 0.000 0.457 161 D N 0.039 120.429 120.400 -0.017 0.000 2.398 161 D HA 0.036 4.689 4.640 0.021 0.000 0.210 161 D C 0.337 176.650 176.300 0.022 0.000 1.094 161 D CA -0.044 53.959 54.000 0.004 0.000 0.839 161 D CB 0.272 41.075 40.800 0.005 0.000 0.963 161 D HN 0.337 nan 8.370 nan 0.000 0.506 162 K N -1.000 119.419 120.400 0.032 0.000 2.575 162 K HA 0.382 4.715 4.320 0.021 0.000 0.279 162 K C -1.344 175.310 176.600 0.089 0.000 0.969 162 K CA -0.875 55.449 56.287 0.063 0.000 0.868 162 K CB 1.407 33.957 32.500 0.083 0.000 1.457 162 K HN -0.268 nan 8.250 nan 0.000 0.426 163 D N 0.307 120.768 120.400 0.102 0.000 2.368 163 D HA 0.317 4.970 4.640 0.021 0.000 0.240 163 D C -1.396 175.041 176.300 0.228 0.000 1.169 163 D CA 0.253 54.332 54.000 0.131 0.000 0.906 163 D CB 0.443 41.303 40.800 0.099 0.000 1.187 163 D HN 0.412 nan 8.370 nan 0.000 0.435 164 F N 0.349 120.316 119.950 0.029 0.000 2.588 164 F HA 0.569 5.108 4.527 0.021 0.000 0.314 164 F C 0.176 176.081 175.800 0.175 0.000 1.134 164 F CA -0.224 57.799 58.000 0.039 0.000 0.961 164 F CB 1.781 40.707 39.000 -0.123 0.000 1.239 164 F HN 0.345 nan 8.300 nan 0.000 0.448 165 G N 3.861 112.637 108.800 -0.041 0.000 3.222 165 G HA2 0.389 4.362 3.960 0.021 0.000 0.263 165 G HA3 0.389 4.362 3.960 0.021 0.000 0.263 165 G C 0.161 175.065 174.900 0.006 0.000 1.312 165 G CA -0.783 44.358 45.100 0.068 0.000 0.934 165 G HN 0.658 nan 8.290 nan 0.000 0.577 166 L N -0.614 120.632 121.223 0.039 0.000 2.046 166 L HA -0.035 4.318 4.340 0.021 0.000 0.208 166 L C 2.892 179.824 176.870 0.105 0.000 1.077 166 L CA 1.274 56.164 54.840 0.083 0.000 0.747 166 L CB -0.239 41.890 42.059 0.117 0.000 0.896 166 L HN 0.488 nan 8.230 nan 0.000 0.432 167 M N -0.058 119.601 119.600 0.098 0.000 2.159 167 M HA -0.202 4.291 4.480 0.021 0.000 0.263 167 M C 1.740 178.052 176.300 0.019 0.000 1.063 167 M CA 1.727 57.101 55.300 0.123 0.000 1.110 167 M CB -0.441 32.237 32.600 0.129 0.000 1.374 167 M HN 0.150 nan 8.290 nan 0.000 0.411 168 D N -0.310 119.972 120.400 -0.198 0.000 2.117 168 D HA -0.180 4.473 4.640 0.021 0.000 0.197 168 D C 1.695 177.829 176.300 -0.276 0.000 0.987 168 D CA 1.158 54.875 54.000 -0.472 0.000 0.829 168 D CB -0.582 39.358 40.800 -1.433 0.000 0.961 168 D HN 0.529 nan 8.370 nan 0.000 0.460 169 N N 0.875 119.500 118.700 -0.124 0.000 2.084 169 N HA -0.136 4.617 4.740 0.021 0.000 0.190 169 N C 1.911 177.422 175.510 0.001 0.000 1.030 169 N CA 1.191 54.294 53.050 0.088 0.000 0.849 169 N CB -0.017 38.559 38.487 0.147 0.000 1.012 169 N HN 0.084 nan 8.380 nan 0.000 0.423 170 A N 1.783 124.579 122.820 -0.039 0.000 1.883 170 A HA -0.180 4.153 4.320 0.021 0.000 0.217 170 A C 2.227 179.555 177.584 -0.426 0.000 1.186 170 A CA 1.311 53.228 52.037 -0.201 0.000 0.624 170 A CB -0.631 18.305 19.000 -0.107 0.000 0.822 170 A HN 0.265 nan 8.150 nan 0.000 0.444 171 R N -0.415 119.969 120.500 -0.193 0.000 2.091 171 R HA -0.120 4.233 4.340 0.021 0.000 0.238 171 R C 1.920 178.178 176.300 -0.070 0.000 1.136 171 R CA 1.893 57.951 56.100 -0.069 0.000 0.959 171 R CB -0.441 29.953 30.300 0.157 0.000 0.856 171 R HN 0.308 nan 8.270 nan 0.000 0.437 172 V N 0.177 120.082 119.914 -0.015 0.000 2.343 172 V HA -0.214 3.919 4.120 0.021 0.000 0.247 172 V C 2.368 178.423 176.094 -0.065 0.000 1.051 172 V CA 1.627 63.941 62.300 0.023 0.000 1.036 172 V CB -0.181 31.722 31.823 0.133 0.000 0.654 172 V HN 0.206 nan 8.190 nan 0.000 0.451 173 V N 0.576 120.417 119.914 -0.122 0.000 2.295 173 V HA -0.309 3.824 4.120 0.021 0.000 0.246 173 V C 2.296 178.225 176.094 -0.275 0.000 1.049 173 V CA 2.496 64.681 62.300 -0.192 0.000 1.024 173 V CB -0.721 30.989 31.823 -0.188 0.000 0.648 173 V HN 0.701 nan 8.190 nan 0.000 0.447 174 D N -0.586 119.638 120.400 -0.294 0.000 2.117 174 D HA -0.254 4.399 4.640 0.021 0.000 0.197 174 D C 2.139 178.377 176.300 -0.102 0.000 0.987 174 D CA 1.461 55.340 54.000 -0.203 0.000 0.829 174 D CB -0.064 40.572 40.800 -0.273 0.000 0.961 174 D HN 0.382 nan 8.370 nan 0.000 0.460 175 Q N -0.275 119.477 119.800 -0.079 0.000 2.119 175 Q HA -0.079 4.274 4.340 0.021 0.000 0.201 175 Q C 2.002 177.938 176.000 -0.106 0.000 0.972 175 Q CA 1.008 56.788 55.803 -0.039 0.000 0.847 175 Q CB -0.555 28.184 28.738 0.002 0.000 0.903 175 Q HN 0.435 nan 8.270 nan 0.000 0.433 176 L N -0.611 120.514 121.223 -0.164 0.000 2.046 176 L HA -0.147 4.206 4.340 0.021 0.000 0.208 176 L C 1.911 178.588 176.870 -0.323 0.000 1.077 176 L CA 1.811 56.497 54.840 -0.257 0.000 0.747 176 L CB -0.504 41.372 42.059 -0.305 0.000 0.896 176 L HN 0.282 nan 8.230 nan 0.000 0.432 177 M N -0.623 118.789 119.600 -0.313 0.000 2.117 177 M HA -0.192 4.301 4.480 0.021 0.000 0.262 177 M C 2.245 178.449 176.300 -0.159 0.000 1.065 177 M CA 1.621 56.771 55.300 -0.250 0.000 1.114 177 M CB -1.047 31.184 32.600 -0.615 0.000 1.361 177 M HN 0.271 nan 8.290 nan 0.000 0.408 178 K N 0.191 120.531 120.400 -0.101 0.000 2.057 178 K HA -0.164 4.169 4.320 0.021 0.000 0.207 178 K C 1.626 178.123 176.600 -0.172 0.000 1.049 178 K CA 1.335 57.586 56.287 -0.060 0.000 0.931 178 K CB -0.178 32.332 32.500 0.017 0.000 0.714 178 K HN 0.218 nan 8.250 nan 0.000 0.440 179 D N 0.988 121.272 120.400 -0.194 0.000 2.149 179 D HA -0.154 4.498 4.640 0.021 0.000 0.198 179 D C 1.625 177.707 176.300 -0.364 0.000 0.990 179 D CA 1.106 54.978 54.000 -0.214 0.000 0.839 179 D CB -0.075 40.621 40.800 -0.173 0.000 0.948 179 D HN 0.148 nan 8.370 nan 0.000 0.460 180 L N -0.965 119.914 121.223 -0.572 0.000 2.599 180 L HA 0.154 4.507 4.340 0.021 0.000 0.230 180 L C 1.373 177.516 176.870 -1.212 0.000 1.141 180 L CA 0.499 54.776 54.840 -0.939 0.000 0.877 180 L CB 0.039 41.506 42.059 -0.988 0.000 1.009 180 L HN 0.169 nan 8.230 nan 0.000 0.447 181 G N -1.013 107.276 108.800 -0.852 0.000 2.138 181 G HA2 -0.253 3.720 3.960 0.021 0.000 0.193 181 G HA3 -0.253 3.720 3.960 0.021 0.000 0.193 181 G C 0.114 174.778 174.900 -0.393 0.000 0.998 181 G CA -0.481 44.261 45.100 -0.595 0.000 0.668 181 G HN 0.190 nan 8.290 nan 0.000 0.516 182 F N 1.438 121.359 119.950 -0.049 0.000 2.750 182 F HA 0.440 4.980 4.527 0.022 0.000 0.297 182 F C 2.072 177.973 175.800 0.167 0.000 1.138 182 F CA -0.661 57.375 58.000 0.061 0.000 1.346 182 F CB 0.082 39.112 39.000 0.050 0.000 0.965 182 F HN 0.141 nan 8.300 nan 0.000 0.514 183 G N 0.355 109.285 108.800 0.217 0.000 2.462 183 G HA2 -0.280 3.693 3.960 0.021 0.000 0.220 183 G HA3 -0.280 3.693 3.960 0.021 0.000 0.220 183 G C 1.761 176.772 174.900 0.185 0.000 1.121 183 G CA 1.285 46.501 45.100 0.192 0.000 0.758 183 G HN 0.451 nan 8.290 nan 0.000 0.559 184 S N -0.673 115.142 115.700 0.192 0.000 2.481 184 S HA 0.409 4.892 4.470 0.021 0.000 0.231 184 S C 1.016 175.722 174.600 0.176 0.000 0.996 184 S CA 0.632 58.927 58.200 0.157 0.000 0.942 184 S CB 0.009 63.303 63.200 0.158 0.000 0.768 184 S HN 1.388 nan 8.310 nan 0.000 0.520 185 G N 0.147 109.109 108.800 0.271 0.000 2.322 185 G HA2 0.420 4.393 3.960 0.021 0.000 0.289 185 G HA3 0.420 4.393 3.960 0.021 0.000 0.289 185 G C -1.295 173.845 174.900 0.400 0.000 1.687 185 G CA -0.631 44.626 45.100 0.262 0.000 0.944 185 G HN 0.716 nan 8.290 nan 0.000 0.718 186 Y N -0.540 119.905 120.300 0.242 0.000 2.625 186 Y HA 0.860 5.422 4.550 0.021 0.000 0.338 186 Y C -0.709 175.238 175.900 0.079 0.000 1.123 186 Y CA -1.901 56.230 58.100 0.052 0.000 1.046 186 Y CB 1.266 39.699 38.460 -0.044 0.000 1.299 186 Y HN 0.592 nan 8.280 nan 0.000 0.464 187 I N 3.001 123.658 120.570 0.144 0.000 2.562 187 I HA 0.408 4.590 4.170 0.021 0.000 0.301 187 I C -0.846 175.362 176.117 0.151 0.000 1.003 187 I CA -1.126 60.245 61.300 0.118 0.000 1.127 187 I CB 1.850 39.855 38.000 0.008 0.000 1.304 187 I HN 0.457 nan 8.210 nan 0.000 0.446 188 I N 4.521 125.187 120.570 0.161 0.000 2.441 188 I HA 0.335 4.518 4.170 0.021 0.000 0.295 188 I C -0.259 175.898 176.117 0.066 0.000 0.994 188 I CA -0.549 60.811 61.300 0.099 0.000 1.144 188 I CB 1.581 39.658 38.000 0.128 0.000 1.314 188 I HN 0.515 nan 8.210 nan 0.000 0.445 189 Q N 4.093 123.890 119.800 -0.004 0.000 2.322 189 Q HA 0.693 5.046 4.340 0.021 0.000 0.265 189 Q C -0.743 175.288 176.000 0.050 0.000 0.985 189 Q CA -0.498 55.332 55.803 0.045 0.000 0.849 189 Q CB 2.333 31.059 28.738 -0.021 0.000 1.274 189 Q HN 0.909 nan 8.270 nan 0.000 0.449 190 G N 0.924 109.788 108.800 0.107 0.000 2.638 190 G HA2 0.725 4.698 3.960 0.021 0.000 0.302 190 G HA3 0.725 4.698 3.960 0.021 0.000 0.302 190 G C -1.106 173.871 174.900 0.127 0.000 1.365 190 G CA -0.324 44.842 45.100 0.111 0.000 0.987 190 G HN 0.598 nan 8.290 nan 0.000 0.495 191 G N -0.172 108.695 108.800 0.112 0.000 2.605 191 G HA2 0.610 4.583 3.960 0.021 0.000 0.296 191 G HA3 0.610 4.583 3.960 0.021 0.000 0.296 191 G C -0.333 174.521 174.900 -0.076 0.000 1.304 191 G CA 0.543 45.662 45.100 0.031 0.000 0.941 191 G HN 0.952 nan 8.290 nan 0.000 0.475 192 D N -0.979 119.219 120.400 -0.336 0.000 3.321 192 D HA -0.284 4.369 4.640 0.021 0.000 0.178 192 D C 1.866 178.009 176.300 -0.261 0.000 1.208 192 D CA 2.031 55.680 54.000 -0.585 0.000 1.074 192 D CB -0.824 39.803 40.800 -0.289 0.000 0.560 192 D HN 0.300 nan 8.370 nan 0.000 0.618 193 I N -0.020 120.252 120.570 -0.497 0.000 2.335 193 I HA -0.115 4.068 4.170 0.021 0.000 0.251 193 I C 2.454 178.454 176.117 -0.196 0.000 1.129 193 I CA 1.476 62.375 61.300 -0.670 0.000 1.402 193 I CB -0.655 36.850 38.000 -0.825 0.000 1.069 193 I HN 0.493 nan 8.210 nan 0.000 0.424 194 G N -0.253 108.470 108.800 -0.130 0.000 2.462 194 G HA2 -0.320 3.653 3.960 0.021 0.000 0.220 194 G HA3 -0.320 3.653 3.960 0.021 0.000 0.220 194 G C 1.759 176.698 174.900 0.065 0.000 1.121 194 G CA 1.146 46.219 45.100 -0.045 0.000 0.758 194 G HN 0.439 nan 8.290 nan 0.000 0.559 195 S N -0.612 115.176 115.700 0.147 0.000 2.383 195 S HA -0.044 4.439 4.470 0.021 0.000 0.227 195 S C 2.052 176.795 174.600 0.239 0.000 1.026 195 S CA 1.120 59.462 58.200 0.236 0.000 0.981 195 S CB -0.378 63.073 63.200 0.419 0.000 0.818 195 S HN 0.362 nan 8.310 nan 0.000 0.472 196 F N 1.650 121.732 119.950 0.219 0.000 2.163 196 F HA -0.002 4.537 4.527 0.020 0.000 0.297 196 F C 2.153 178.024 175.800 0.118 0.000 1.094 196 F CA 1.324 59.464 58.000 0.234 0.000 1.290 196 F CB -0.184 39.066 39.000 0.415 0.000 1.017 196 F HN 0.057 nan 8.300 nan 0.000 0.483 197 V N 0.042 120.129 119.914 0.288 0.000 2.332 197 V HA -0.279 3.854 4.120 0.021 0.000 0.248 197 V C 2.716 178.853 176.094 0.072 0.000 1.055 197 V CA 1.977 64.371 62.300 0.156 0.000 1.038 197 V CB -1.657 30.201 31.823 0.058 0.000 0.651 197 V HN 0.526 nan 8.190 nan 0.000 0.450 198 G N -0.349 108.483 108.800 0.053 0.000 2.418 198 G HA2 -0.314 3.659 3.960 0.021 0.000 0.217 198 G HA3 -0.314 3.659 3.960 0.021 0.000 0.217 198 G C 1.703 176.593 174.900 -0.018 0.000 1.158 198 G CA 0.997 46.116 45.100 0.031 0.000 0.771 198 G HN 0.460 nan 8.290 nan 0.000 0.545 199 R N -0.018 120.418 120.500 -0.106 0.000 2.083 199 R HA 0.035 4.388 4.340 0.021 0.000 0.237 199 R C 2.539 178.747 176.300 -0.153 0.000 1.137 199 R CA 1.195 57.142 56.100 -0.256 0.000 0.951 199 R CB -0.390 29.602 30.300 -0.513 0.000 0.851 199 R HN 0.392 nan 8.270 nan 0.000 0.434 200 L N 0.612 121.794 121.223 -0.067 0.000 2.083 200 L HA -0.186 4.166 4.340 0.021 0.000 0.209 200 L C 2.431 179.448 176.870 0.246 0.000 1.083 200 L CA 1.018 55.919 54.840 0.100 0.000 0.752 200 L CB -0.367 41.818 42.059 0.210 0.000 0.899 200 L HN 0.289 nan 8.230 nan 0.000 0.433 201 L N -0.509 120.817 121.223 0.172 0.000 2.046 201 L HA -0.128 4.225 4.340 0.021 0.000 0.208 201 L C 2.692 179.694 176.870 0.220 0.000 1.077 201 L CA 1.444 56.418 54.840 0.224 0.000 0.747 201 L CB -1.086 41.026 42.059 0.088 0.000 0.896 201 L HN 0.294 nan 8.230 nan 0.000 0.432 202 G N -0.647 108.209 108.800 0.093 0.000 2.418 202 G HA2 -0.182 3.791 3.960 0.021 0.000 0.217 202 G HA3 -0.182 3.791 3.960 0.021 0.000 0.217 202 G C 1.561 176.494 174.900 0.055 0.000 1.158 202 G CA 0.948 46.075 45.100 0.044 0.000 0.771 202 G HN 0.200 nan 8.290 nan 0.000 0.545 203 V N 0.650 120.593 119.914 0.048 0.000 2.407 203 V HA 0.108 4.240 4.120 0.021 0.000 0.245 203 V C 2.718 178.852 176.094 0.066 0.000 1.041 203 V CA 2.023 64.358 62.300 0.059 0.000 1.040 203 V CB -0.277 31.562 31.823 0.028 0.000 0.671 203 V HN 0.460 nan 8.190 nan 0.000 0.455 204 G N -2.062 106.792 108.800 0.090 0.000 3.062 204 G HA2 0.218 4.191 3.960 0.021 0.000 0.228 204 G HA3 0.218 4.191 3.960 0.021 0.000 0.228 204 G C -0.003 174.694 174.900 -0.339 0.000 1.094 204 G CA -0.034 44.999 45.100 -0.112 0.000 0.782 204 G HN 0.376 nan 8.290 nan 0.000 0.541 205 F N 0.641 120.609 119.950 0.030 0.000 2.460 205 F HA 0.363 4.903 4.527 0.021 0.000 0.341 205 F C 0.720 176.516 175.800 -0.007 0.000 1.130 205 F CA -1.312 56.709 58.000 0.036 0.000 0.962 205 F CB 2.130 41.182 39.000 0.086 0.000 1.171 205 F HN -0.043 nan 8.300 nan 0.000 0.436 206 D N 2.664 123.124 120.400 0.100 0.000 2.178 206 D HA -0.160 4.493 4.640 0.021 0.000 0.201 206 D C 2.095 178.395 176.300 -0.000 0.000 0.980 206 D CA 1.605 55.625 54.000 0.034 0.000 0.842 206 D CB 0.375 41.185 40.800 0.017 0.000 0.948 206 D HN 0.559 nan 8.370 nan 0.000 0.472 207 A N -0.507 122.325 122.820 0.019 0.000 2.066 207 A HA -0.002 4.331 4.320 0.021 0.000 0.218 207 A C 1.344 178.601 177.584 -0.544 0.000 1.157 207 A CA 0.380 52.362 52.037 -0.092 0.000 0.670 207 A CB -0.628 18.453 19.000 0.135 0.000 0.804 207 A HN 0.441 nan 8.150 nan 0.000 0.453 208 C N 1.626 120.580 119.300 -0.577 0.000 2.555 208 C HA 0.385 4.857 4.460 0.021 0.000 0.385 208 C C 1.334 176.183 174.990 -0.235 0.000 1.296 208 C CA -0.543 58.072 59.018 -0.672 0.000 1.757 208 C CB -0.573 27.027 27.740 -0.233 0.000 2.445 208 C HN 0.436 nan 8.230 nan 0.000 0.571 209 K N 3.734 124.042 120.400 -0.153 0.000 2.334 209 K HA 0.345 4.678 4.320 0.021 0.000 0.195 209 K C 0.484 177.126 176.600 0.069 0.000 1.045 209 K CA 0.647 56.925 56.287 -0.014 0.000 1.004 209 K CB 0.318 32.834 32.500 0.027 0.000 0.837 209 K HN 0.794 nan 8.250 nan 0.000 0.510 210 A N 0.170 123.068 122.820 0.129 0.000 2.608 210 A HA 0.597 4.930 4.320 0.021 0.000 0.292 210 A C -1.530 176.245 177.584 0.317 0.000 1.066 210 A CA -0.631 51.561 52.037 0.258 0.000 0.676 210 A CB 1.569 20.722 19.000 0.256 0.000 1.277 210 A HN -0.147 nan 8.150 nan 0.000 0.413 211 V N 2.649 122.807 119.914 0.408 0.000 2.623 211 V HA 0.451 4.584 4.120 0.021 0.000 0.304 211 V C -0.758 175.410 176.094 0.125 0.000 1.054 211 V CA -0.503 61.954 62.300 0.261 0.000 0.882 211 V CB 1.710 33.625 31.823 0.153 0.000 1.002 211 V HN 0.966 nan 8.190 nan 0.000 0.424 212 H N 5.952 124.927 119.070 -0.159 0.000 2.481 212 H HA 0.690 5.259 4.556 0.022 0.000 0.333 212 H C -1.636 173.611 175.328 -0.135 0.000 1.066 212 H CA -0.461 55.315 56.048 -0.454 0.000 1.209 212 H CB 1.593 30.981 29.762 -0.623 0.000 1.445 212 H HN 0.532 nan 8.280 nan 0.000 0.488 213 L N 4.075 124.978 121.223 -0.534 0.000 2.342 213 L HA 0.268 4.621 4.340 0.021 0.000 0.271 213 L C 0.620 177.026 176.870 -0.773 0.000 1.008 213 L CA -0.784 53.884 54.840 -0.287 0.000 0.818 213 L CB 1.912 44.074 42.059 0.171 0.000 1.296 213 L HN 0.722 nan 8.230 nan 0.000 0.427 214 N N 0.458 118.906 118.700 -0.421 0.000 2.282 214 N HA 0.270 5.023 4.740 0.021 0.000 0.240 214 N C -0.724 174.666 175.510 -0.200 0.000 1.182 214 N CA -0.264 52.472 53.050 -0.523 0.000 0.874 214 N CB 0.603 39.064 38.487 -0.044 0.000 1.126 214 N HN 0.385 nan 8.380 nan 0.000 0.516 215 F N 0.468 120.333 119.950 -0.142 0.000 2.635 215 F HA 0.535 5.074 4.527 0.020 0.000 0.314 215 F C -1.850 174.243 175.800 0.488 0.000 1.119 215 F CA -1.169 56.971 58.000 0.233 0.000 1.000 215 F CB 1.627 40.725 39.000 0.163 0.000 1.278 215 F HN 0.102 nan 8.300 nan 0.000 0.446 216 C N 6.451 125.741 119.300 -0.017 0.000 2.727 216 C HA 0.484 4.957 4.460 0.021 0.000 0.369 216 C C -1.525 173.353 174.990 -0.188 0.000 1.067 216 C CA -0.668 58.390 59.018 0.067 0.000 1.273 216 C CB 0.243 28.082 27.740 0.165 0.000 1.778 216 C HN 0.786 nan 8.230 nan 0.000 0.467 217 N N 6.022 124.695 118.700 -0.044 0.000 2.437 217 N HA 0.702 5.455 4.740 0.021 0.000 0.243 217 N C -0.547 175.041 175.510 0.130 0.000 1.041 217 N CA 0.141 53.167 53.050 -0.040 0.000 0.940 217 N CB 0.619 39.100 38.487 -0.010 0.000 1.133 217 N HN 0.878 nan 8.380 nan 0.000 0.506 218 M N 0.594 120.255 119.600 0.102 0.000 2.520 218 M HA 0.539 5.032 4.480 0.021 0.000 0.283 218 M C -0.530 175.832 176.300 0.104 0.000 1.237 218 M CA -0.908 54.444 55.300 0.087 0.000 0.885 218 M CB 1.715 34.446 32.600 0.217 0.000 1.727 218 M HN 0.249 nan 8.290 nan 0.000 0.468 219 S N 1.335 117.020 115.700 -0.026 0.000 2.694 219 S HA 0.861 5.344 4.470 0.021 0.000 0.278 219 S C 0.391 174.765 174.600 -0.377 0.000 1.152 219 S CA -0.441 57.731 58.200 -0.046 0.000 1.010 219 S CB 1.047 64.185 63.200 -0.103 0.000 1.104 219 S HN 1.141 nan 8.310 nan 0.000 0.547 220 A N 2.426 124.882 122.820 -0.606 0.000 2.566 220 A HA 0.394 4.727 4.320 0.021 0.000 0.245 220 A C -1.813 175.310 177.584 -0.767 0.000 1.056 220 A CA -0.756 50.584 52.037 -1.161 0.000 0.757 220 A CB -1.118 17.546 19.000 -0.560 0.000 0.979 220 A HN 0.692 nan 8.150 nan 0.000 0.508 221 P HA 0.288 nan 4.420 nan 0.000 0.274 221 P C -2.094 175.014 177.300 -0.320 0.000 1.231 221 P CA -0.915 61.907 63.100 -0.463 0.000 0.790 221 P CB -0.220 31.228 31.700 -0.421 0.000 0.951 230 L N 4.297 125.513 121.223 -0.012 0.000 2.349 230 L HA 0.677 5.029 4.340 0.021 0.000 0.275 230 L C 0.863 177.698 176.870 -0.058 0.000 1.115 230 L CA 0.449 55.260 54.840 -0.048 0.000 0.820 230 L CB 1.329 43.357 42.059 -0.051 0.000 1.135 230 L HN 0.558 nan 8.230 nan 0.000 0.445 231 S N 2.324 117.974 115.700 -0.083 0.000 2.624 231 S HA 0.429 4.912 4.470 0.021 0.000 0.263 231 S C 1.272 175.831 174.600 -0.068 0.000 1.287 231 S CA -0.109 58.047 58.200 -0.074 0.000 0.990 231 S CB 1.011 64.158 63.200 -0.088 0.000 0.950 231 S HN 0.729 nan 8.310 nan 0.000 0.561 232 A N 1.670 124.460 122.820 -0.051 0.000 1.902 232 A HA 0.132 4.465 4.320 0.021 0.000 0.217 232 A C 2.420 179.977 177.584 -0.045 0.000 1.181 232 A CA 1.871 53.884 52.037 -0.040 0.000 0.623 232 A CB -1.729 17.254 19.000 -0.028 0.000 0.818 232 A HN 1.384 nan 8.150 nan 0.000 0.443 233 A N -0.223 122.566 122.820 -0.052 0.000 1.902 233 A HA -0.178 4.154 4.320 0.021 0.000 0.217 233 A C 1.922 179.467 177.584 -0.066 0.000 1.181 233 A CA 1.682 53.691 52.037 -0.046 0.000 0.623 233 A CB -0.507 18.460 19.000 -0.054 0.000 0.818 233 A HN 0.649 nan 8.150 nan 0.000 0.443 234 E N -0.239 119.891 120.200 -0.116 0.000 2.106 234 E HA -0.162 4.201 4.350 0.021 0.000 0.192 234 E C 2.019 178.523 176.600 -0.160 0.000 0.984 234 E CA 1.230 57.527 56.400 -0.171 0.000 0.806 234 E CB -0.132 29.431 29.700 -0.227 0.000 0.750 234 E HN 0.582 nan 8.360 nan 0.000 0.458 235 K N 0.681 121.012 120.400 -0.115 0.000 2.097 235 K HA -0.132 4.201 4.320 0.021 0.000 0.206 235 K C 2.025 178.588 176.600 -0.062 0.000 1.049 235 K CA 0.873 57.107 56.287 -0.089 0.000 0.933 235 K CB 0.083 32.551 32.500 -0.053 0.000 0.717 235 K HN 0.026 nan 8.250 nan 0.000 0.442 236 E N 0.061 120.237 120.200 -0.040 0.000 2.150 236 E HA -0.116 4.247 4.350 0.021 0.000 0.193 236 E C 2.164 178.761 176.600 -0.006 0.000 0.985 236 E CA 1.152 57.544 56.400 -0.013 0.000 0.814 236 E CB -0.229 29.473 29.700 0.003 0.000 0.752 236 E HN 0.459 nan 8.360 nan 0.000 0.466 237 G N 1.578 110.375 108.800 -0.005 0.000 2.402 237 G HA2 -0.195 3.777 3.960 0.021 0.000 0.216 237 G HA3 -0.195 3.777 3.960 0.021 0.000 0.216 237 G C 1.586 176.452 174.900 -0.057 0.000 1.162 237 G CA 0.341 45.452 45.100 0.018 0.000 0.777 237 G HN 0.137 nan 8.290 nan 0.000 0.539 238 I N 1.996 122.487 120.570 -0.132 0.000 2.286 238 I HA -0.131 4.051 4.170 0.021 0.000 0.248 238 I C 3.238 179.325 176.117 -0.050 0.000 1.115 238 I CA 1.118 62.326 61.300 -0.153 0.000 1.392 238 I CB -1.312 36.558 38.000 -0.217 0.000 1.065 238 I HN 0.259 nan 8.210 nan 0.000 0.418 239 A N 0.953 123.756 122.820 -0.029 0.000 1.902 239 A HA -0.211 4.122 4.320 0.021 0.000 0.217 239 A C 2.486 180.080 177.584 0.016 0.000 1.181 239 A CA 1.414 53.451 52.037 -0.000 0.000 0.623 239 A CB -0.552 18.449 19.000 0.001 0.000 0.818 239 A HN 0.340 nan 8.150 nan 0.000 0.443 240 R N -1.378 119.129 120.500 0.012 0.000 2.081 240 R HA -0.095 4.258 4.340 0.021 0.000 0.235 240 R C 2.342 178.673 176.300 0.052 0.000 1.131 240 R CA 1.415 57.532 56.100 0.029 0.000 0.960 240 R CB -0.426 29.880 30.300 0.010 0.000 0.856 240 R HN 0.585 nan 8.270 nan 0.000 0.436 241 M N 1.501 121.113 119.600 0.020 0.000 2.080 241 M HA -0.199 4.294 4.480 0.021 0.000 0.260 241 M C 1.450 177.804 176.300 0.091 0.000 1.068 241 M CA 1.930 57.258 55.300 0.045 0.000 1.109 241 M CB -0.325 32.271 32.600 -0.006 0.000 1.342 241 M HN 0.126 nan 8.290 nan 0.000 0.405 242 E N -0.079 120.153 120.200 0.053 0.000 2.077 242 E HA -0.234 4.129 4.350 0.021 0.000 0.193 242 E C 2.090 178.717 176.600 0.046 0.000 0.989 242 E CA 1.436 57.860 56.400 0.041 0.000 0.800 242 E CB -0.176 29.543 29.700 0.032 0.000 0.746 242 E HN 0.520 nan 8.360 nan 0.000 0.452 243 K N 0.444 120.885 120.400 0.068 0.000 2.057 243 K HA -0.186 4.147 4.320 0.021 0.000 0.207 243 K C 2.026 178.694 176.600 0.114 0.000 1.049 243 K CA 1.131 57.463 56.287 0.076 0.000 0.931 243 K CB -0.198 32.348 32.500 0.077 0.000 0.714 243 K HN 0.045 nan 8.250 nan 0.000 0.440 244 F N 1.312 121.272 119.950 0.017 0.000 2.095 244 F HA -0.215 4.317 4.527 0.008 0.000 0.298 244 F C 1.939 177.771 175.800 0.053 0.000 1.104 244 F CA 1.463 59.493 58.000 0.051 0.000 1.232 244 F CB -0.075 38.930 39.000 0.008 0.000 0.987 244 F HN 0.036 nan 8.300 nan 0.000 0.475 245 M N 0.128 119.666 119.600 -0.104 0.000 2.394 245 M HA -0.050 4.442 4.480 0.021 0.000 0.264 245 M C 2.005 178.191 176.300 -0.190 0.000 1.073 245 M CA 1.697 56.798 55.300 -0.332 0.000 1.111 245 M CB -1.706 30.739 32.600 -0.258 0.000 1.401 245 M HN 0.413 nan 8.290 nan 0.000 0.448 246 T N -4.333 110.174 114.554 -0.080 0.000 3.038 246 T HA 0.056 4.419 4.350 0.021 0.000 0.244 246 T C 1.381 176.080 174.700 -0.000 0.000 1.016 246 T CA 0.805 62.889 62.100 -0.027 0.000 1.098 246 T CB 0.124 68.988 68.868 -0.006 0.000 0.954 246 T HN 0.206 nan 8.240 nan 0.000 0.469 247 D N 0.881 121.284 120.400 0.005 0.000 2.454 247 D HA 0.259 4.912 4.640 0.021 0.000 0.219 247 D C 1.877 178.195 176.300 0.029 0.000 1.081 247 D CA 0.431 54.448 54.000 0.028 0.000 0.867 247 D CB 0.050 40.873 40.800 0.038 0.000 1.054 247 D HN 0.443 nan 8.370 nan 0.000 0.500 248 G N -1.275 107.516 108.800 -0.015 0.000 3.453 248 G HA2 -0.013 3.960 3.960 0.021 0.000 0.263 248 G HA3 -0.013 3.960 3.960 0.021 0.000 0.263 248 G C 0.163 175.032 174.900 -0.052 0.000 1.060 248 G CA -0.142 44.961 45.100 0.005 0.000 0.793 248 G HN 0.199 nan 8.290 nan 0.000 0.532 249 Y N 0.830 120.966 120.300 -0.273 0.000 2.481 249 Y HA 0.479 5.042 4.550 0.023 0.000 0.247 249 Y C 2.271 178.028 175.900 -0.239 0.000 1.151 249 Y CA -0.288 57.612 58.100 -0.333 0.000 1.238 249 Y CB 0.550 38.758 38.460 -0.420 0.000 1.179 249 Y HN 0.187 nan 8.280 nan 0.000 0.524 250 A N 0.071 122.853 122.820 -0.063 0.000 1.933 250 A HA -0.250 4.083 4.320 0.021 0.000 0.218 250 A C 1.977 179.441 177.584 -0.199 0.000 1.175 250 A CA 2.062 54.041 52.037 -0.095 0.000 0.628 250 A CB -1.344 17.654 19.000 -0.003 0.000 0.814 250 A HN 0.692 nan 8.150 nan 0.000 0.444 251 Y N -0.758 119.350 120.300 -0.319 0.000 2.151 251 Y HA -0.065 4.494 4.550 0.014 0.000 0.284 251 Y C 2.373 177.901 175.900 -0.621 0.000 1.166 251 Y CA 0.842 58.690 58.100 -0.421 0.000 1.163 251 Y CB -1.215 36.824 38.460 -0.703 0.000 0.974 251 Y HN 0.204 nan 8.280 nan 0.000 0.511 252 A N 1.096 122.692 122.820 -2.041 0.000 1.930 252 A HA -0.098 4.235 4.320 0.021 0.000 0.217 252 A C 2.286 179.403 177.584 -0.778 0.000 1.175 252 A CA 1.886 52.949 52.037 -1.623 0.000 0.627 252 A CB -0.851 17.038 19.000 -1.852 0.000 0.815 252 A HN 0.622 nan 8.150 nan 0.000 0.443 253 M N -1.067 118.158 119.600 -0.625 0.000 2.159 253 M HA -0.158 4.335 4.480 0.021 0.000 0.263 253 M C 2.116 178.341 176.300 -0.125 0.000 1.063 253 M CA 1.927 57.078 55.300 -0.250 0.000 1.110 253 M CB -0.268 32.248 32.600 -0.141 0.000 1.374 253 M HN 0.501 nan 8.290 nan 0.000 0.411 254 E N 0.138 120.277 120.200 -0.103 0.000 2.072 254 E HA -0.157 4.206 4.350 0.021 0.000 0.190 254 E C 1.650 178.294 176.600 0.074 0.000 0.982 254 E CA 1.662 58.093 56.400 0.050 0.000 0.803 254 E CB -0.216 29.616 29.700 0.219 0.000 0.755 254 E HN 0.596 nan 8.360 nan 0.000 0.453 255 H N -0.684 118.280 119.070 -0.176 0.000 2.387 255 H HA -0.102 4.470 4.556 0.026 0.000 0.299 255 H C 2.239 177.472 175.328 -0.159 0.000 1.099 255 H CA 1.252 57.104 56.048 -0.327 0.000 1.315 255 H CB 0.064 29.241 29.762 -0.975 0.000 1.380 255 H HN 0.306 nan 8.280 nan 0.000 0.513 256 S N 0.157 115.888 115.700 0.052 0.000 2.395 256 S HA -0.127 4.356 4.470 0.021 0.000 0.225 256 S C 2.254 176.890 174.600 0.060 0.000 1.027 256 S CA 1.307 59.569 58.200 0.103 0.000 0.965 256 S CB -0.397 62.865 63.200 0.104 0.000 0.812 256 S HN 0.546 nan 8.310 nan 0.000 0.482 257 T N -1.235 113.340 114.554 0.035 0.000 3.039 257 T HA 0.304 4.667 4.350 0.021 0.000 0.250 257 T C 1.077 175.797 174.700 0.033 0.000 1.052 257 T CA -0.138 61.982 62.100 0.033 0.000 1.125 257 T CB 0.007 68.890 68.868 0.026 0.000 0.908 257 T HN 0.158 nan 8.240 nan 0.000 0.473 258 R N 1.451 121.971 120.500 0.033 0.000 2.782 258 R HA 0.298 4.651 4.340 0.021 0.000 0.293 258 R C -2.281 174.032 176.300 0.022 0.000 1.333 258 R CA -1.824 54.295 56.100 0.032 0.000 1.479 258 R CB 0.838 31.160 30.300 0.036 0.000 1.306 258 R HN 0.338 nan 8.270 nan 0.000 0.654 259 P HA -0.125 nan 4.420 nan 0.000 0.218 259 P C 1.428 178.704 177.300 -0.040 0.000 1.149 259 P CA 1.056 64.126 63.100 -0.049 0.000 0.817 259 P CB 0.466 32.127 31.700 -0.065 0.000 0.785 260 S N -0.936 114.764 115.700 0.000 0.000 2.355 260 S HA -0.112 4.371 4.470 0.021 0.000 0.222 260 S C 1.980 176.644 174.600 0.105 0.000 1.031 260 S CA 2.049 60.269 58.200 0.033 0.000 0.993 260 S CB -1.186 62.060 63.200 0.077 0.000 0.859 260 S HN 0.148 nan 8.310 nan 0.000 0.453 261 T N 2.194 116.802 114.554 0.090 0.000 2.674 261 T HA -0.075 4.288 4.350 0.021 0.000 0.265 261 T C 1.726 176.459 174.700 0.055 0.000 1.039 261 T CA 1.549 63.702 62.100 0.089 0.000 1.150 261 T CB -0.489 68.407 68.868 0.047 0.000 0.864 261 T HN 0.389 nan 8.240 nan 0.000 0.427 262 I N 1.549 122.126 120.570 0.011 0.000 2.394 262 I HA 0.024 4.206 4.170 0.021 0.000 0.251 262 I C 2.404 178.551 176.117 0.049 0.000 1.136 262 I CA 0.996 62.256 61.300 -0.066 0.000 1.425 262 I CB -0.916 37.022 38.000 -0.104 0.000 1.079 262 I HN 0.252 nan 8.210 nan 0.000 0.425 263 G N -0.359 108.516 108.800 0.125 0.000 2.446 263 G HA2 -0.280 3.693 3.960 0.021 0.000 0.217 263 G HA3 -0.280 3.693 3.960 0.021 0.000 0.217 263 G C 1.689 176.575 174.900 -0.022 0.000 1.168 263 G CA 1.048 46.218 45.100 0.115 0.000 0.771 263 G HN 0.473 nan 8.290 nan 0.000 0.551 264 H N -0.097 118.984 119.070 0.020 0.000 2.357 264 H HA -0.002 4.567 4.556 0.021 0.000 0.301 264 H C 2.904 178.221 175.328 -0.018 0.000 1.082 264 H CA 1.201 57.247 56.048 -0.003 0.000 1.342 264 H CB -0.401 29.355 29.762 -0.010 0.000 1.389 264 H HN 0.179 nan 8.280 nan 0.000 0.511 265 V N 1.459 121.410 119.914 0.062 0.000 2.287 265 V HA -0.247 3.886 4.120 0.021 0.000 0.248 265 V C 2.648 178.707 176.094 -0.059 0.000 1.053 265 V CA 1.583 63.869 62.300 -0.024 0.000 1.027 265 V CB -0.525 31.233 31.823 -0.108 0.000 0.646 265 V HN 0.290 nan 8.190 nan 0.000 0.447 266 L N -0.673 120.452 121.223 -0.163 0.000 2.492 266 L HA 0.022 4.375 4.340 0.021 0.000 0.223 266 L C 2.256 179.164 176.870 0.064 0.000 1.132 266 L CA 0.604 55.337 54.840 -0.178 0.000 0.850 266 L CB -0.344 41.332 42.059 -0.639 0.000 0.966 266 L HN 0.262 nan 8.230 nan 0.000 0.454 267 S N -0.356 115.384 115.700 0.067 0.000 2.496 267 S HA -0.084 4.399 4.470 0.021 0.000 0.224 267 S C 2.179 176.887 174.600 0.179 0.000 0.996 267 S CA 1.022 59.259 58.200 0.060 0.000 0.927 267 S CB 0.068 63.241 63.200 -0.046 0.000 0.774 267 S HN 0.583 nan 8.310 nan 0.000 0.524 268 S N 0.753 116.564 115.700 0.185 0.000 2.402 268 S HA 0.073 4.556 4.470 0.021 0.000 0.229 268 S C 0.814 175.565 174.600 0.253 0.000 1.021 268 S CA 0.571 58.879 58.200 0.180 0.000 0.974 268 S CB -0.051 63.211 63.200 0.104 0.000 0.800 268 S HN 0.291 nan 8.310 nan 0.000 0.484 269 S N 0.725 116.587 115.700 0.271 0.000 2.543 269 S HA 0.521 5.004 4.470 0.021 0.000 0.271 269 S C -2.645 171.907 174.600 -0.080 0.000 1.148 269 S CA -1.269 56.977 58.200 0.076 0.000 0.914 269 S CB 2.013 65.217 63.200 0.007 0.000 1.096 269 S HN 0.025 nan 8.310 nan 0.000 0.471 270 P HA 0.034 nan 4.420 nan 0.000 0.225 270 P C 1.470 178.712 177.300 -0.097 0.000 1.156 270 P CA 0.437 63.106 63.100 -0.719 0.000 0.787 270 P CB -0.001 30.834 31.700 -1.442 0.000 0.802 271 I N 0.448 120.962 120.570 -0.093 0.000 2.353 271 I HA -0.132 4.051 4.170 0.021 0.000 0.248 271 I C 2.499 178.671 176.117 0.093 0.000 1.119 271 I CA 1.095 62.429 61.300 0.057 0.000 1.417 271 I CB -1.769 36.232 38.000 0.002 0.000 1.078 271 I HN -0.069 nan 8.210 nan 0.000 0.421 272 A N 0.916 123.777 122.820 0.068 0.000 1.883 272 A HA -0.237 4.096 4.320 0.021 0.000 0.217 272 A C 2.349 180.004 177.584 0.118 0.000 1.186 272 A CA 1.671 53.761 52.037 0.088 0.000 0.624 272 A CB -0.995 18.036 19.000 0.052 0.000 0.822 272 A HN 0.365 nan 8.150 nan 0.000 0.444 273 L N -0.862 120.439 121.223 0.130 0.000 2.017 273 L HA -0.126 4.227 4.340 0.021 0.000 0.208 273 L C 2.305 179.280 176.870 0.174 0.000 1.073 273 L CA 2.037 56.971 54.840 0.157 0.000 0.745 273 L CB -0.563 41.669 42.059 0.288 0.000 0.894 273 L HN 0.395 nan 8.230 nan 0.000 0.432 274 L N -0.243 121.076 121.223 0.159 0.000 2.042 274 L HA -0.145 4.208 4.340 0.021 0.000 0.210 274 L C 2.481 179.465 176.870 0.189 0.000 1.076 274 L CA 2.174 57.068 54.840 0.091 0.000 0.749 274 L CB -1.134 40.940 42.059 0.024 0.000 0.893 274 L HN 0.284 nan 8.230 nan 0.000 0.432 275 A N -0.931 122.020 122.820 0.218 0.000 1.877 275 A HA -0.268 4.064 4.320 0.021 0.000 0.216 275 A C 2.296 179.991 177.584 0.185 0.000 1.186 275 A CA 1.771 53.947 52.037 0.231 0.000 0.620 275 A CB -1.450 17.676 19.000 0.210 0.000 0.822 275 A HN 0.775 nan 8.150 nan 0.000 0.443 276 W N 0.400 121.711 121.300 0.018 0.000 2.379 276 W HA -0.123 4.555 4.660 0.031 0.000 0.307 276 W C 1.812 178.327 176.519 -0.006 0.000 1.200 276 W CA 1.792 59.146 57.345 0.015 0.000 1.297 276 W CB -0.217 29.250 29.460 0.011 0.000 1.140 276 W HN 0.322 nan 8.180 nan 0.000 0.507 277 I N 0.355 121.060 120.570 0.224 0.000 2.480 277 I HA -0.106 4.077 4.170 0.021 0.000 0.251 277 I C 2.711 178.750 176.117 -0.131 0.000 1.124 277 I CA 1.236 62.524 61.300 -0.020 0.000 1.444 277 I CB -1.221 36.753 38.000 -0.043 0.000 1.098 277 I HN -0.057 nan 8.210 nan 0.000 0.428 278 G N 0.432 109.227 108.800 -0.008 0.000 2.442 278 G HA2 -0.301 3.672 3.960 0.021 0.000 0.219 278 G HA3 -0.301 3.672 3.960 0.021 0.000 0.219 278 G C 1.518 176.215 174.900 -0.338 0.000 1.141 278 G CA 0.757 45.853 45.100 -0.006 0.000 0.763 278 G HN 0.429 nan 8.290 nan 0.000 0.554 279 E N 0.249 120.213 120.200 -0.394 0.000 2.130 279 E HA -0.210 4.153 4.350 0.021 0.000 0.196 279 E C 2.201 178.454 176.600 -0.578 0.000 0.998 279 E CA 1.128 57.228 56.400 -0.499 0.000 0.806 279 E CB 0.042 29.492 29.700 -0.417 0.000 0.738 279 E HN 0.192 nan 8.360 nan 0.000 0.459 280 K N -0.176 119.774 120.400 -0.750 0.000 2.116 280 K HA -0.098 4.235 4.320 0.021 0.000 0.203 280 K C 1.942 178.064 176.600 -0.796 0.000 1.052 280 K CA 0.906 56.414 56.287 -1.298 0.000 0.952 280 K CB -0.713 30.641 32.500 -1.911 0.000 0.729 280 K HN 0.279 nan 8.250 nan 0.000 0.446 281 Y N 1.324 121.345 120.300 -0.466 0.000 2.333 281 Y HA -0.074 4.490 4.550 0.024 0.000 0.290 281 Y C 2.132 177.890 175.900 -0.237 0.000 1.144 281 Y CA 0.837 58.739 58.100 -0.331 0.000 1.228 281 Y CB -0.349 37.860 38.460 -0.418 0.000 0.985 281 Y HN -0.076 nan 8.280 nan 0.000 0.542 282 L N -1.077 120.026 121.223 -0.200 0.000 2.102 282 L HA -0.154 4.198 4.340 0.021 0.000 0.202 282 L C 2.148 178.950 176.870 -0.114 0.000 1.076 282 L CA 1.164 55.873 54.840 -0.219 0.000 0.761 282 L CB -0.393 41.389 42.059 -0.462 0.000 0.921 282 L HN 0.154 nan 8.230 nan 0.000 0.444 283 Q N -1.334 118.387 119.800 -0.132 0.000 2.331 283 Q HA -0.108 4.245 4.340 0.021 0.000 0.203 283 Q C 1.713 177.883 176.000 0.284 0.000 0.944 283 Q CA 0.788 56.611 55.803 0.034 0.000 0.892 283 Q CB 0.164 28.918 28.738 0.026 0.000 0.983 283 Q HN 0.497 nan 8.270 nan 0.000 0.482 284 W N 0.820 122.130 121.300 0.017 0.000 3.077 284 W HA 0.131 4.801 4.660 0.015 0.000 0.266 284 W C 0.819 177.400 176.519 0.103 0.000 1.300 284 W CA -0.463 56.896 57.345 0.025 0.000 1.586 284 W CB -0.187 29.255 29.460 -0.030 0.000 1.103 284 W HN -0.153 nan 8.180 nan 0.000 0.652 285 V N -1.340 118.776 119.914 0.337 0.000 2.997 285 V HA 0.394 4.527 4.120 0.021 0.000 0.311 285 V C 1.067 177.237 176.094 0.127 0.000 1.066 285 V CA -0.506 61.936 62.300 0.238 0.000 1.039 285 V CB 1.644 33.584 31.823 0.194 0.000 1.081 285 V HN -0.174 nan 8.190 nan 0.000 0.467 286 D N 0.944 121.396 120.400 0.087 0.000 2.196 286 D HA 0.033 4.686 4.640 0.021 0.000 0.228 286 D C 0.631 176.959 176.300 0.046 0.000 1.028 286 D CA 1.035 55.072 54.000 0.060 0.000 0.924 286 D CB 0.119 40.952 40.800 0.054 0.000 1.025 286 D HN 0.574 nan 8.370 nan 0.000 0.438 287 K N 1.501 121.922 120.400 0.035 0.000 2.249 287 K HA 0.315 4.648 4.320 0.021 0.000 0.280 287 K C -2.226 174.384 176.600 0.017 0.000 1.033 287 K CA -1.767 54.533 56.287 0.022 0.000 0.946 287 K CB 0.532 33.040 32.500 0.013 0.000 1.005 287 K HN 0.167 nan 8.250 nan 0.000 0.469 288 P HA 0.032 nan 4.420 nan 0.000 0.264 288 P C -0.097 177.194 177.300 -0.016 0.000 1.193 288 P CA 0.095 63.195 63.100 0.000 0.000 0.763 288 P CB 0.377 32.078 31.700 0.002 0.000 0.810 289 L N 5.779 126.981 121.223 -0.034 0.000 2.452 289 L HA 0.259 4.611 4.340 0.021 0.000 0.267 289 L C -1.750 175.072 176.870 -0.081 0.000 1.188 289 L CA -1.885 52.908 54.840 -0.079 0.000 0.821 289 L CB -0.189 41.784 42.059 -0.143 0.000 1.102 289 L HN 0.262 nan 8.230 nan 0.000 0.470 290 P HA 0.005 nan 4.420 nan 0.000 0.268 290 P C 0.414 177.634 177.300 -0.133 0.000 1.205 290 P CA -0.160 62.882 63.100 -0.096 0.000 0.771 290 P CB 0.752 32.393 31.700 -0.098 0.000 0.858 291 S N 1.901 117.535 115.700 -0.109 0.000 2.387 291 S HA -0.275 4.208 4.470 0.021 0.000 0.230 291 S C 1.791 176.251 174.600 -0.233 0.000 1.035 291 S CA 1.535 59.643 58.200 -0.155 0.000 1.014 291 S CB -0.865 62.244 63.200 -0.152 0.000 0.836 291 S HN 0.522 nan 8.310 nan 0.000 0.466 292 E N 1.766 121.863 120.200 -0.172 0.000 2.085 292 E HA -0.131 4.232 4.350 0.021 0.000 0.194 292 E C 1.975 178.425 176.600 -0.250 0.000 0.994 292 E CA 2.182 58.496 56.400 -0.143 0.000 0.801 292 E CB -1.124 28.533 29.700 -0.072 0.000 0.743 292 E HN 0.607 nan 8.360 nan 0.000 0.453 293 T N 0.812 115.192 114.554 -0.289 0.000 2.684 293 T HA -0.123 4.240 4.350 0.021 0.000 0.267 293 T C 1.910 176.252 174.700 -0.597 0.000 1.036 293 T CA 1.633 63.490 62.100 -0.405 0.000 1.148 293 T CB -0.314 68.342 68.868 -0.352 0.000 0.863 293 T HN 0.185 nan 8.240 nan 0.000 0.436 294 I N 0.759 120.969 120.570 -0.600 0.000 2.226 294 I HA -0.149 4.034 4.170 0.021 0.000 0.245 294 I C 2.315 177.996 176.117 -0.727 0.000 1.100 294 I CA 1.280 62.133 61.300 -0.745 0.000 1.374 294 I CB -0.484 37.245 38.000 -0.452 0.000 1.057 294 I HN 0.204 nan 8.210 nan 0.000 0.413 295 L N 0.316 121.101 121.223 -0.730 0.000 2.083 295 L HA -0.203 4.150 4.340 0.021 0.000 0.209 295 L C 2.511 178.846 176.870 -0.891 0.000 1.083 295 L CA 1.413 55.613 54.840 -1.065 0.000 0.752 295 L CB -0.584 40.748 42.059 -1.212 0.000 0.899 295 L HN 0.277 nan 8.230 nan 0.000 0.433 296 E N -0.326 119.515 120.200 -0.598 0.000 2.031 296 E HA -0.231 4.132 4.350 0.021 0.000 0.193 296 E C 2.292 178.611 176.600 -0.468 0.000 0.994 296 E CA 1.274 57.296 56.400 -0.631 0.000 0.800 296 E CB -0.060 28.895 29.700 -1.242 0.000 0.752 296 E HN 0.346 nan 8.360 nan 0.000 0.447 297 M N 0.307 119.602 119.600 -0.509 0.000 2.132 297 M HA -0.097 4.395 4.480 0.021 0.000 0.263 297 M C 2.442 178.642 176.300 -0.166 0.000 1.065 297 M CA 1.017 56.127 55.300 -0.318 0.000 1.122 297 M CB -0.785 31.484 32.600 -0.552 0.000 1.365 297 M HN 0.029 nan 8.290 nan 0.000 0.411 298 V N -0.004 119.734 119.914 -0.293 0.000 2.358 298 V HA -0.204 3.929 4.120 0.021 0.000 0.246 298 V C 2.472 178.651 176.094 0.142 0.000 1.047 298 V CA 1.791 64.012 62.300 -0.132 0.000 1.035 298 V CB -0.843 30.783 31.823 -0.328 0.000 0.658 298 V HN 0.426 nan 8.190 nan 0.000 0.452 299 S N 0.193 115.954 115.700 0.101 0.000 2.368 299 S HA -0.181 4.302 4.470 0.021 0.000 0.225 299 S C 1.890 176.751 174.600 0.436 0.000 1.030 299 S CA 1.704 60.127 58.200 0.373 0.000 0.999 299 S CB -0.429 63.031 63.200 0.433 0.000 0.844 299 S HN 0.459 nan 8.310 nan 0.000 0.459 300 L N 0.628 122.181 121.223 0.550 0.000 2.012 300 L HA -0.095 4.258 4.340 0.021 0.000 0.210 300 L C 1.987 179.093 176.870 0.395 0.000 1.073 300 L CA 1.848 57.046 54.840 0.596 0.000 0.748 300 L CB -0.867 41.585 42.059 0.654 0.000 0.891 300 L HN 0.195 nan 8.230 nan 0.000 0.431 301 Y N -0.991 119.427 120.300 0.198 0.000 2.181 301 Y HA -0.313 4.250 4.550 0.022 0.000 0.288 301 Y C 2.431 178.442 175.900 0.185 0.000 1.146 301 Y CA 1.958 60.161 58.100 0.172 0.000 1.164 301 Y CB -0.953 37.627 38.460 0.200 0.000 0.982 301 Y HN 0.430 nan 8.280 nan 0.000 0.515 302 W N 0.482 121.919 121.300 0.228 0.000 2.354 302 W HA -0.231 4.441 4.660 0.020 0.000 0.315 302 W C 1.513 178.053 176.519 0.035 0.000 1.206 302 W CA 1.686 59.108 57.345 0.127 0.000 1.290 302 W CB -0.615 28.925 29.460 0.133 0.000 1.152 302 W HN 0.083 nan 8.180 nan 0.000 0.489 303 L N 0.894 122.186 121.223 0.115 0.000 2.376 303 L HA -0.141 4.211 4.340 0.021 0.000 0.219 303 L C 2.177 178.984 176.870 -0.106 0.000 1.133 303 L CA 1.688 56.495 54.840 -0.055 0.000 0.816 303 L CB -0.690 41.303 42.059 -0.110 0.000 0.933 303 L HN 0.023 nan 8.230 nan 0.000 0.449 304 T N -5.329 109.155 114.554 -0.118 0.000 3.044 304 T HA 0.146 4.509 4.350 0.021 0.000 0.260 304 T C 0.543 175.125 174.700 -0.197 0.000 1.019 304 T CA -0.384 61.612 62.100 -0.175 0.000 0.921 304 T CB 0.081 68.754 68.868 -0.325 0.000 1.053 304 T HN 0.273 nan 8.240 nan 0.000 0.533 305 E N 0.987 121.054 120.200 -0.222 0.000 2.269 305 E HA -0.209 4.154 4.350 0.021 0.000 0.223 305 E C 0.794 177.285 176.600 -0.182 0.000 1.244 305 E CA 0.347 56.613 56.400 -0.223 0.000 0.713 305 E CB -1.688 27.872 29.700 -0.233 0.000 1.178 305 E HN 0.529 nan 8.360 nan 0.000 0.370 306 S N -0.591 114.981 115.700 -0.213 0.000 2.357 306 S HA -0.115 4.368 4.470 0.021 0.000 0.221 306 S C 1.297 175.749 174.600 -0.246 0.000 1.031 306 S CA 1.081 59.058 58.200 -0.372 0.000 0.982 306 S CB -0.167 62.506 63.200 -0.879 0.000 0.853 306 S HN 0.501 nan 8.310 nan 0.000 0.458 307 F N 4.089 123.981 119.950 -0.096 0.000 2.043 307 F HA -0.111 4.428 4.527 0.019 0.000 0.297 307 F C -0.927 174.838 175.800 -0.057 0.000 1.121 307 F CA 1.497 59.562 58.000 0.108 0.000 1.199 307 F CB -1.195 37.957 39.000 0.254 0.000 0.968 307 F HN 0.182 nan 8.300 nan 0.000 0.478 308 P HA -0.141 nan 4.420 nan 0.000 0.222 308 P C 0.959 178.084 177.300 -0.293 0.000 1.147 308 P CA 1.665 64.615 63.100 -0.250 0.000 0.790 308 P CB -0.221 31.388 31.700 -0.153 0.000 0.780 309 R N -0.420 119.926 120.500 -0.257 0.000 2.156 309 R HA 0.240 4.593 4.340 0.021 0.000 0.207 309 R C 2.338 178.556 176.300 -0.138 0.000 1.040 309 R CA 0.890 56.874 56.100 -0.194 0.000 1.013 309 R CB -0.563 29.623 30.300 -0.189 0.000 0.931 309 R HN 0.092 nan 8.270 nan 0.000 0.465 310 A N 1.987 124.602 122.820 -0.341 0.000 2.067 310 A HA -0.015 4.318 4.320 0.021 0.000 0.217 310 A C 2.035 179.428 177.584 -0.318 0.000 1.156 310 A CA 0.565 52.288 52.037 -0.524 0.000 0.683 310 A CB -0.420 17.968 19.000 -1.020 0.000 0.808 310 A HN 0.402 nan 8.150 nan 0.000 0.455 311 I N -2.090 118.259 120.570 -0.370 0.000 3.564 311 I HA -0.037 4.146 4.170 0.021 0.000 0.294 311 I C 1.892 177.966 176.117 -0.072 0.000 1.289 311 I CA 0.655 61.761 61.300 -0.324 0.000 1.325 311 I CB -0.818 36.633 38.000 -0.916 0.000 1.039 311 I HN 0.480 nan 8.210 nan 0.000 0.474 312 H N 1.502 120.549 119.070 -0.038 0.000 2.457 312 H HA -0.151 4.419 4.556 0.023 0.000 0.297 312 H C 1.854 177.245 175.328 0.105 0.000 1.092 312 H CA 1.890 57.960 56.048 0.037 0.000 1.309 312 H CB -1.191 28.605 29.762 0.056 0.000 1.382 312 H HN 0.544 nan 8.280 nan 0.000 0.535 313 T N -1.983 112.362 114.554 -0.348 0.000 2.995 313 T HA -0.116 4.247 4.350 0.021 0.000 0.269 313 T C 1.771 176.445 174.700 -0.044 0.000 1.091 313 T CA 0.528 62.504 62.100 -0.207 0.000 1.128 313 T CB -0.771 67.878 68.868 -0.364 0.000 0.891 313 T HN 0.294 nan 8.240 nan 0.000 0.492 314 Y N 2.949 123.241 120.300 -0.014 0.000 2.207 314 Y HA -0.098 4.463 4.550 0.018 0.000 0.287 314 Y C 2.760 178.717 175.900 0.094 0.000 1.156 314 Y CA 1.458 59.625 58.100 0.112 0.000 1.182 314 Y CB -0.375 38.129 38.460 0.073 0.000 0.979 314 Y HN 0.320 nan 8.280 nan 0.000 0.521 315 R N 0.225 120.841 120.500 0.192 0.000 2.237 315 R HA -0.107 4.246 4.340 0.021 0.000 0.219 315 R C 1.296 177.647 176.300 0.085 0.000 1.080 315 R CA 1.718 57.892 56.100 0.122 0.000 0.995 315 R CB -0.407 29.953 30.300 0.100 0.000 0.875 315 R HN 0.406 nan 8.270 nan 0.000 0.462 316 E N -0.366 119.876 120.200 0.071 0.000 2.290 316 E HA -0.064 4.299 4.350 0.021 0.000 0.197 316 E C 1.259 177.841 176.600 -0.031 0.000 0.948 316 E CA 0.107 56.516 56.400 0.016 0.000 0.895 316 E CB -0.073 29.624 29.700 -0.005 0.000 0.865 316 E HN 0.320 nan 8.360 nan 0.000 0.486 317 W N 3.163 124.316 121.300 -0.245 0.000 2.409 317 W HA -0.069 4.607 4.660 0.026 0.000 0.299 317 W C 1.193 177.650 176.519 -0.102 0.000 1.203 317 W CA 0.837 57.987 57.345 -0.325 0.000 1.298 317 W CB -0.123 29.121 29.460 -0.361 0.000 1.127 317 W HN -0.194 nan 8.180 nan 0.000 0.528 328 T N 0.204 114.721 114.554 -0.062 0.000 3.514 328 T HA 0.532 4.895 4.350 0.021 0.000 0.259 328 T C -1.730 172.958 174.700 -0.020 0.000 1.466 328 T CA -0.942 61.119 62.100 -0.066 0.000 1.562 328 T CB 0.635 69.470 68.868 -0.055 0.000 0.924 328 T HN 0.335 nan 8.240 nan 0.000 0.678 329 P HA -0.120 nan 4.420 nan 0.000 0.217 329 P C 0.825 178.240 177.300 0.191 0.000 1.150 329 P CA 0.857 63.996 63.100 0.066 0.000 0.832 329 P CB -0.022 31.720 31.700 0.071 0.000 0.787 330 Y N 0.534 120.836 120.300 0.004 0.000 2.352 330 Y HA -0.073 4.490 4.550 0.021 0.000 0.292 330 Y C 2.345 178.265 175.900 0.034 0.000 1.136 330 Y CA 0.710 58.795 58.100 -0.024 0.000 1.227 330 Y CB -1.313 37.124 38.460 -0.039 0.000 0.991 330 Y HN 0.072 nan 8.280 nan 0.000 0.545 331 Q N -0.671 119.252 119.800 0.204 0.000 2.408 331 Q HA 0.010 4.362 4.340 0.021 0.000 0.205 331 Q C 1.483 177.544 176.000 0.103 0.000 0.919 331 Q CA 0.577 56.485 55.803 0.176 0.000 0.932 331 Q CB 0.434 29.215 28.738 0.071 0.000 1.058 331 Q HN 0.114 nan 8.270 nan 0.000 0.517 332 K N -0.044 120.416 120.400 0.101 0.000 4.399 332 K HA 0.088 4.421 4.320 0.021 0.000 0.226 332 K C 1.565 178.227 176.600 0.104 0.000 1.205 332 K CA 0.432 56.755 56.287 0.061 0.000 1.822 332 K CB -0.608 31.913 32.500 0.036 0.000 2.605 332 K HN 0.068 nan 8.250 nan 0.000 0.531 333 E N 2.022 122.279 120.200 0.095 0.000 2.268 333 E HA -0.124 4.239 4.350 0.021 0.000 0.195 333 E C 1.402 178.067 176.600 0.108 0.000 0.995 333 E CA 1.168 57.628 56.400 0.101 0.000 0.836 333 E CB -0.096 29.653 29.700 0.081 0.000 0.763 333 E HN 0.294 nan 8.360 nan 0.000 0.491 334 L N 0.509 121.799 121.223 0.111 0.000 2.818 334 L HA 0.250 4.603 4.340 0.021 0.000 0.243 334 L C 0.256 177.098 176.870 -0.047 0.000 1.185 334 L CA -0.690 54.176 54.840 0.044 0.000 0.988 334 L CB -0.228 41.882 42.059 0.085 0.000 1.292 334 L HN 0.002 nan 8.230 nan 0.000 0.519 335 Y N 1.809 122.023 120.300 -0.144 0.000 2.526 335 Y HA 0.122 4.685 4.550 0.021 0.000 0.330 335 Y C 0.511 176.170 175.900 -0.403 0.000 1.156 335 Y CA -0.112 57.811 58.100 -0.296 0.000 1.419 335 Y CB 0.432 38.689 38.460 -0.338 0.000 1.250 335 Y HN 0.007 nan 8.280 nan 0.000 0.540 336 I N 7.800 127.895 120.570 -0.792 0.000 2.294 336 I HA -0.004 4.179 4.170 0.021 0.000 0.295 336 I C 0.852 176.702 176.117 -0.445 0.000 1.098 336 I CA -0.039 60.927 61.300 -0.557 0.000 1.277 336 I CB 0.330 37.911 38.000 -0.697 0.000 1.434 336 I HN 0.783 nan 8.210 nan 0.000 0.498 337 H N 4.937 124.028 119.070 0.035 0.000 2.470 337 H HA 0.091 4.660 4.556 0.022 0.000 0.289 337 H C 0.628 176.022 175.328 0.109 0.000 1.033 337 H CA 0.601 56.756 56.048 0.178 0.000 1.331 337 H CB 0.197 30.066 29.762 0.178 0.000 1.414 337 H HN 0.489 nan 8.280 nan 0.000 0.545 338 K N 1.469 121.968 120.400 0.166 0.000 2.180 338 K HA 0.139 4.472 4.320 0.021 0.000 0.251 338 K C -2.453 174.258 176.600 0.184 0.000 1.014 338 K CA -1.688 54.684 56.287 0.141 0.000 0.913 338 K CB -0.064 32.500 32.500 0.106 0.000 1.008 338 K HN -0.049 nan 8.250 nan 0.000 0.490 339 P HA -0.099 nan 4.420 nan 0.000 0.261 339 P C -1.159 176.453 177.300 0.521 0.000 1.183 339 P CA 0.472 63.748 63.100 0.293 0.000 0.761 339 P CB 0.197 31.997 31.700 0.166 0.000 0.785 340 F N 4.041 124.183 119.950 0.322 0.000 2.518 340 F HA 0.719 5.258 4.527 0.020 0.000 0.323 340 F C -0.279 175.651 175.800 0.216 0.000 1.129 340 F CA -0.892 57.226 58.000 0.196 0.000 0.920 340 F CB 1.578 40.591 39.000 0.022 0.000 1.160 340 F HN 0.338 nan 8.300 nan 0.000 0.440 341 G N 4.531 113.070 108.800 -0.435 0.000 2.519 341 G HA2 0.625 4.598 3.960 0.021 0.000 0.307 341 G HA3 0.625 4.598 3.960 0.021 0.000 0.307 341 G C -2.472 172.036 174.900 -0.653 0.000 1.266 341 G CA -0.662 44.107 45.100 -0.553 0.000 0.970 341 G HN 0.597 nan 8.290 nan 0.000 0.481 342 F N 0.746 120.418 119.950 -0.463 0.000 2.569 342 F HA 0.631 5.170 4.527 0.019 0.000 0.312 342 F C -0.201 175.349 175.800 -0.415 0.000 1.109 342 F CA -0.618 57.068 58.000 -0.522 0.000 0.919 342 F CB 2.562 41.364 39.000 -0.329 0.000 1.211 342 F HN 0.384 nan 8.300 nan 0.000 0.446 343 S N 5.787 121.010 115.700 -0.795 0.000 2.456 343 S HA 0.420 4.903 4.470 0.021 0.000 0.316 343 S C -1.193 173.076 174.600 -0.552 0.000 1.089 343 S CA -0.400 57.533 58.200 -0.445 0.000 1.101 343 S CB 0.768 63.965 63.200 -0.005 0.000 0.995 343 S HN 0.506 nan 8.310 nan 0.000 0.468 344 F N 4.455 124.074 119.950 -0.553 0.000 2.405 344 F HA 0.630 5.167 4.527 0.017 0.000 0.355 344 F C -1.354 174.212 175.800 -0.390 0.000 1.121 344 F CA -0.893 56.982 58.000 -0.209 0.000 1.112 344 F CB 0.269 39.213 39.000 -0.094 0.000 1.126 344 F HN 0.421 nan 8.300 nan 0.000 0.481 345 F N 7.777 127.524 119.950 -0.339 0.000 2.458 345 F HA 0.392 4.930 4.527 0.018 0.000 0.336 345 F C -1.576 173.926 175.800 -0.498 0.000 1.114 345 F CA -2.064 55.795 58.000 -0.235 0.000 0.987 345 F CB 1.305 40.202 39.000 -0.171 0.000 1.130 345 F HN 0.344 nan 8.300 nan 0.000 0.458 346 P HA -0.113 nan 4.420 nan 0.000 0.221 346 P C 0.388 177.659 177.300 -0.048 0.000 1.150 346 P CA 1.302 64.386 63.100 -0.027 0.000 0.800 346 P CB 0.312 32.133 31.700 0.202 0.000 0.787 347 K N -0.339 120.057 120.400 -0.006 0.000 2.493 347 K HA 0.111 4.444 4.320 0.021 0.000 0.207 347 K C 0.530 177.106 176.600 -0.040 0.000 1.033 347 K CA -0.378 55.906 56.287 -0.004 0.000 1.161 347 K CB 0.076 32.599 32.500 0.039 0.000 0.873 347 K HN 0.070 nan 8.250 nan 0.000 0.491 348 D N 0.743 121.091 120.400 -0.087 0.000 2.369 348 D HA 0.017 4.670 4.640 0.021 0.000 0.241 348 D C 1.361 177.534 176.300 -0.212 0.000 1.271 348 D CA 0.122 54.069 54.000 -0.088 0.000 0.942 348 D CB 0.916 41.690 40.800 -0.044 0.000 1.129 348 D HN -0.067 nan 8.370 nan 0.000 0.476 349 L N 0.177 121.202 121.223 -0.331 0.000 2.109 349 L HA -0.050 4.303 4.340 0.021 0.000 0.207 349 L C 1.116 177.660 176.870 -0.543 0.000 1.086 349 L CA 0.576 54.950 54.840 -0.778 0.000 0.760 349 L CB -0.285 40.876 42.059 -1.497 0.000 0.910 349 L HN 0.240 nan 8.230 nan 0.000 0.437 350 V N -3.554 116.144 119.914 -0.359 0.000 2.405 350 V HA 0.348 4.481 4.120 0.021 0.000 0.253 350 V C -2.709 173.267 176.094 -0.196 0.000 0.963 350 V CA -1.535 60.617 62.300 -0.245 0.000 1.003 350 V CB 0.309 31.981 31.823 -0.251 0.000 1.251 350 V HN -0.052 nan 8.190 nan 0.000 0.520 351 P HA 0.218 nan 4.420 nan 0.000 0.237 351 P C 0.396 177.751 177.300 0.091 0.000 1.788 351 P CA 0.233 63.281 63.100 -0.087 0.000 1.061 351 P CB 0.532 32.149 31.700 -0.139 0.000 1.967 352 V N 0.698 120.616 119.914 0.007 0.000 2.924 352 V HA 0.433 4.566 4.120 0.021 0.000 0.305 352 V C -2.003 174.033 176.094 -0.096 0.000 1.073 352 V CA -2.050 60.147 62.300 -0.172 0.000 1.098 352 V CB -0.005 31.792 31.823 -0.044 0.000 1.000 352 V HN 0.171 nan 8.190 nan 0.000 0.484 353 P HA 0.248 nan 4.420 nan 0.000 0.276 353 P C 0.579 177.694 177.300 -0.308 0.000 1.252 353 P CA -0.575 62.300 63.100 -0.376 0.000 0.802 353 P CB 1.001 32.399 31.700 -0.503 0.000 1.035 354 R N 1.231 121.428 120.500 -0.503 0.000 2.113 354 R HA -0.180 4.173 4.340 0.021 0.000 0.244 354 R C 2.182 178.266 176.300 -0.361 0.000 1.142 354 R CA 2.790 58.441 56.100 -0.748 0.000 0.953 354 R CB -0.831 28.685 30.300 -1.306 0.000 0.860 354 R HN 0.628 nan 8.270 nan 0.000 0.438 355 S N -0.731 114.837 115.700 -0.220 0.000 2.400 355 S HA -0.162 4.321 4.470 0.021 0.000 0.232 355 S C 1.623 176.316 174.600 0.155 0.000 1.025 355 S CA 1.082 59.266 58.200 -0.028 0.000 0.993 355 S CB -0.584 62.632 63.200 0.026 0.000 0.808 355 S HN 0.458 nan 8.310 nan 0.000 0.478 356 W N 1.754 122.975 121.300 -0.132 0.000 2.408 356 W HA 0.294 4.965 4.660 0.017 0.000 0.311 356 W C 2.294 178.770 176.519 -0.072 0.000 1.190 356 W CA -0.633 56.664 57.345 -0.080 0.000 1.321 356 W CB -1.137 28.281 29.460 -0.070 0.000 1.143 356 W HN 0.267 nan 8.180 nan 0.000 0.501 357 I N 0.489 121.120 120.570 0.102 0.000 2.264 357 I HA -0.311 3.872 4.170 0.021 0.000 0.248 357 I C 2.468 178.632 176.117 0.078 0.000 1.111 357 I CA 1.645 62.942 61.300 -0.004 0.000 1.382 357 I CB -0.993 36.825 38.000 -0.303 0.000 1.060 357 I HN -0.085 nan 8.210 nan 0.000 0.418 358 A N 0.535 123.367 122.820 0.020 0.000 2.070 358 A HA -0.207 4.126 4.320 0.021 0.000 0.220 358 A C 2.345 179.999 177.584 0.115 0.000 1.159 358 A CA 2.087 54.157 52.037 0.054 0.000 0.656 358 A CB -1.109 17.883 19.000 -0.013 0.000 0.800 358 A HN 0.557 nan 8.150 nan 0.000 0.453 359 T N -3.252 111.368 114.554 0.110 0.000 3.118 359 T HA -0.043 4.320 4.350 0.021 0.000 0.260 359 T C 1.414 176.234 174.700 0.201 0.000 1.139 359 T CA 1.657 63.845 62.100 0.147 0.000 1.085 359 T CB -0.636 68.272 68.868 0.066 0.000 0.934 359 T HN 0.577 nan 8.240 nan 0.000 0.518 360 T N -2.362 112.231 114.554 0.064 0.000 3.069 360 T HA 0.593 4.956 4.350 0.021 0.000 0.252 360 T C 0.807 175.094 174.700 -0.689 0.000 1.053 360 T CA 0.123 62.151 62.100 -0.121 0.000 0.964 360 T CB 0.295 69.091 68.868 -0.119 0.000 1.005 360 T HN 0.682 nan 8.240 nan 0.000 0.532 361 G N 0.927 109.240 108.800 -0.812 0.000 2.441 361 G HA2 0.356 4.328 3.960 0.021 0.000 0.294 361 G HA3 0.356 4.328 3.960 0.021 0.000 0.294 361 G C -1.682 172.982 174.900 -0.394 0.000 1.393 361 G CA -1.040 43.348 45.100 -1.186 0.000 0.796 361 G HN 0.062 nan 8.290 nan 0.000 0.494 362 N N 0.310 118.918 118.700 -0.154 0.000 2.971 362 N HA 0.179 4.932 4.740 0.021 0.000 0.294 362 N C -0.121 175.557 175.510 0.281 0.000 1.210 362 N CA -0.379 52.773 53.050 0.171 0.000 1.157 362 N CB -0.131 38.477 38.487 0.201 0.000 1.450 362 N HN 0.422 nan 8.380 nan 0.000 0.527 363 L N 3.659 125.035 121.223 0.255 0.000 2.433 363 L HA 0.100 4.453 4.340 0.021 0.000 0.284 363 L C 0.980 177.937 176.870 0.145 0.000 1.120 363 L CA 0.066 54.986 54.840 0.134 0.000 0.879 363 L CB 0.548 42.612 42.059 0.008 0.000 1.232 363 L HN 0.360 nan 8.230 nan 0.000 0.454 364 V N 2.523 122.572 119.914 0.225 0.000 3.578 364 V HA 0.411 4.544 4.120 0.021 0.000 0.290 364 V C 0.019 176.320 176.094 0.345 0.000 1.376 364 V CA -0.213 62.237 62.300 0.251 0.000 1.083 364 V CB -0.565 31.412 31.823 0.257 0.000 0.911 364 V HN 0.560 nan 8.190 nan 0.000 0.433 365 F N 0.877 120.931 119.950 0.173 0.000 2.605 365 F HA 0.716 5.255 4.527 0.021 0.000 0.320 365 F C -1.737 174.163 175.800 0.166 0.000 1.159 365 F CA -1.582 56.544 58.000 0.209 0.000 0.999 365 F CB 2.142 41.388 39.000 0.411 0.000 1.258 365 F HN 0.005 nan 8.300 nan 0.000 0.464 366 F N 6.795 126.484 119.950 -0.434 0.000 2.607 366 F HA 0.614 5.152 4.527 0.019 0.000 0.322 366 F C -1.475 174.057 175.800 -0.447 0.000 1.176 366 F CA -0.509 57.313 58.000 -0.297 0.000 0.977 366 F CB 1.054 39.946 39.000 -0.180 0.000 1.242 366 F HN 0.368 nan 8.300 nan 0.000 0.465 367 R N 3.987 124.009 120.500 -0.797 0.000 2.387 367 R HA 0.290 4.643 4.340 0.021 0.000 0.314 367 R C -1.327 174.480 176.300 -0.822 0.000 0.958 367 R CA -0.742 54.960 56.100 -0.664 0.000 0.846 367 R CB 1.658 31.718 30.300 -0.399 0.000 1.147 367 R HN 0.629 nan 8.270 nan 0.000 0.447 368 D N 1.583 121.619 120.400 -0.607 0.000 2.175 368 D HA 0.273 4.926 4.640 0.021 0.000 0.248 368 D C -0.596 175.351 176.300 -0.588 0.000 1.047 368 D CA -0.075 53.685 54.000 -0.400 0.000 0.883 368 D CB 0.860 41.570 40.800 -0.151 0.000 1.180 368 D HN 0.387 nan 8.370 nan 0.000 0.438 369 H N 0.920 119.932 119.070 -0.097 0.000 2.637 369 H HA 0.411 4.980 4.556 0.020 0.000 0.363 369 H C 0.050 175.411 175.328 0.056 0.000 1.131 369 H CA -0.655 55.344 56.048 -0.082 0.000 1.183 369 H CB 2.251 31.855 29.762 -0.263 0.000 1.637 369 H HN 0.447 nan 8.280 nan 0.000 0.531 370 A N 1.941 124.869 122.820 0.180 0.000 2.123 370 A HA -0.005 4.328 4.320 0.021 0.000 0.214 370 A C 0.640 178.319 177.584 0.158 0.000 1.152 370 A CA 0.741 52.862 52.037 0.140 0.000 0.728 370 A CB 0.015 19.072 19.000 0.094 0.000 0.814 370 A HN 0.762 nan 8.150 nan 0.000 0.464 371 E N -2.529 117.791 120.200 0.201 0.000 2.433 371 E HA 0.542 4.905 4.350 0.021 0.000 0.278 371 E C -0.285 176.461 176.600 0.244 0.000 0.976 371 E CA -0.741 55.765 56.400 0.175 0.000 0.793 371 E CB 1.246 31.020 29.700 0.123 0.000 1.311 371 E HN 1.112 nan 8.360 nan 0.000 0.460 372 G N -0.497 108.399 108.800 0.160 0.000 2.742 372 G HA2 0.323 4.296 3.960 0.021 0.000 0.686 372 G HA3 0.323 4.296 3.960 0.021 0.000 0.686 372 G C -0.254 174.687 174.900 0.068 0.000 1.220 372 G CA -0.413 44.743 45.100 0.095 0.000 0.783 372 G HN 0.856 nan 8.290 nan 0.000 0.646 373 G N -0.618 108.171 108.800 -0.019 0.000 3.039 373 G HA2 0.565 4.538 3.960 0.021 0.000 0.159 373 G HA3 0.565 4.538 3.960 0.021 0.000 0.159 373 G C 0.861 175.719 174.900 -0.070 0.000 1.284 373 G CA 0.791 45.896 45.100 0.009 0.000 0.996 373 G HN 1.380 nan 8.290 nan 0.000 0.592 374 H N -0.798 118.189 119.070 -0.139 0.000 2.389 374 H HA 0.097 4.668 4.556 0.024 0.000 0.299 374 H C 0.690 175.778 175.328 -0.400 0.000 1.081 374 H CA 0.969 56.828 56.048 -0.315 0.000 1.345 374 H CB -0.201 29.257 29.762 -0.506 0.000 1.393 374 H HN 0.147 nan 8.280 nan 0.000 0.520 375 F N 0.717 120.552 119.950 -0.191 0.000 2.669 375 F HA 0.296 4.836 4.527 0.022 0.000 0.353 375 F C 1.622 177.201 175.800 -0.367 0.000 1.192 375 F CA 0.194 58.031 58.000 -0.270 0.000 1.317 375 F CB -0.300 38.656 39.000 -0.075 0.000 1.652 375 F HN 0.301 nan 8.300 nan 0.000 0.608 376 A N 1.327 123.886 122.820 -0.435 0.000 1.908 376 A HA -0.170 4.163 4.320 0.021 0.000 0.218 376 A C 2.471 179.807 177.584 -0.413 0.000 1.181 376 A CA 1.884 53.528 52.037 -0.655 0.000 0.627 376 A CB -0.764 17.671 19.000 -0.942 0.000 0.818 376 A HN 0.554 nan 8.150 nan 0.000 0.445 377 A N -0.707 121.918 122.820 -0.324 0.000 1.972 377 A HA 0.037 4.370 4.320 0.021 0.000 0.219 377 A C 2.134 179.599 177.584 -0.198 0.000 1.169 377 A CA 1.457 53.328 52.037 -0.276 0.000 0.635 377 A CB -0.433 18.216 19.000 -0.585 0.000 0.810 377 A HN 0.486 nan 8.150 nan 0.000 0.446 378 L N -1.455 119.667 121.223 -0.167 0.000 2.162 378 L HA -0.045 4.308 4.340 0.021 0.000 0.205 378 L C 2.502 179.313 176.870 -0.098 0.000 1.086 378 L CA 1.078 55.850 54.840 -0.113 0.000 0.778 378 L CB -0.374 41.627 42.059 -0.097 0.000 0.928 378 L HN 0.418 nan 8.230 nan 0.000 0.446 379 E N -0.038 120.093 120.200 -0.114 0.000 2.086 379 E HA 0.013 4.376 4.350 0.021 0.000 0.190 379 E C 0.432 176.958 176.600 -0.123 0.000 0.975 379 E CA 0.505 56.842 56.400 -0.104 0.000 0.813 379 E CB 0.426 30.063 29.700 -0.106 0.000 0.768 379 E HN 0.159 nan 8.360 nan 0.000 0.457 380 R N 0.617 120.996 120.500 -0.202 0.000 2.782 380 R HA 0.165 4.518 4.340 0.021 0.000 0.293 380 R C -2.166 174.062 176.300 -0.120 0.000 1.333 380 R CA -1.528 54.477 56.100 -0.158 0.000 1.479 380 R CB 0.411 30.587 30.300 -0.206 0.000 1.306 380 R HN 0.138 nan 8.270 nan 0.000 0.654 381 P HA -0.134 nan 4.420 nan 0.000 0.217 381 P C 0.942 178.238 177.300 -0.005 0.000 1.150 381 P CA 1.046 64.124 63.100 -0.036 0.000 0.832 381 P CB 0.381 32.069 31.700 -0.019 0.000 0.787 382 R N 0.204 120.700 120.500 -0.008 0.000 2.081 382 R HA -0.094 4.258 4.340 0.021 0.000 0.235 382 R C 2.457 178.778 176.300 0.034 0.000 1.131 382 R CA 1.331 57.430 56.100 -0.001 0.000 0.960 382 R CB -0.480 29.821 30.300 0.000 0.000 0.856 382 R HN 0.345 nan 8.270 nan 0.000 0.436 383 E N 0.543 120.772 120.200 0.047 0.000 2.072 383 E HA -0.183 4.180 4.350 0.021 0.000 0.191 383 E C 1.923 178.605 176.600 0.137 0.000 0.985 383 E CA 0.818 57.270 56.400 0.086 0.000 0.801 383 E CB -0.059 29.623 29.700 -0.029 0.000 0.750 383 E HN 0.083 nan 8.360 nan 0.000 0.452 384 L N 1.791 123.093 121.223 0.132 0.000 2.056 384 L HA -0.170 4.183 4.340 0.021 0.000 0.207 384 L C 2.275 179.206 176.870 0.102 0.000 1.078 384 L CA 1.813 56.750 54.840 0.163 0.000 0.749 384 L CB -0.306 41.817 42.059 0.107 0.000 0.901 384 L HN -0.078 nan 8.230 nan 0.000 0.433 385 K N -1.081 119.372 120.400 0.089 0.000 2.026 385 K HA -0.201 4.132 4.320 0.021 0.000 0.208 385 K C 1.949 178.600 176.600 0.085 0.000 1.048 385 K CA 2.171 58.513 56.287 0.091 0.000 0.929 385 K CB -0.353 32.137 32.500 -0.017 0.000 0.713 385 K HN 0.580 nan 8.250 nan 0.000 0.439 386 T N -1.117 113.483 114.554 0.077 0.000 2.821 386 T HA -0.102 4.261 4.350 0.021 0.000 0.267 386 T C 1.404 176.201 174.700 0.161 0.000 1.046 386 T CA 1.332 63.499 62.100 0.111 0.000 1.139 386 T CB -0.409 68.520 68.868 0.103 0.000 0.871 386 T HN 0.176 nan 8.240 nan 0.000 0.454 387 D N 1.401 121.912 120.400 0.185 0.000 2.104 387 D HA -0.047 4.606 4.640 0.021 0.000 0.194 387 D C 1.995 178.304 176.300 0.016 0.000 0.994 387 D CA 0.893 55.053 54.000 0.266 0.000 0.830 387 D CB -0.609 40.382 40.800 0.319 0.000 0.959 387 D HN 0.304 nan 8.370 nan 0.000 0.452 388 L N 0.642 121.751 121.223 -0.190 0.000 2.017 388 L HA -0.149 4.204 4.340 0.021 0.000 0.208 388 L C 2.119 178.900 176.870 -0.148 0.000 1.073 388 L CA 1.834 56.456 54.840 -0.364 0.000 0.745 388 L CB -1.013 40.870 42.059 -0.294 0.000 0.894 388 L HN -0.028 nan 8.230 nan 0.000 0.432 389 T N 0.074 114.656 114.554 0.046 0.000 2.684 389 T HA -0.189 4.174 4.350 0.021 0.000 0.267 389 T C 1.921 176.709 174.700 0.146 0.000 1.036 389 T CA 1.520 63.753 62.100 0.221 0.000 1.148 389 T CB -0.647 68.444 68.868 0.372 0.000 0.863 389 T HN 0.556 nan 8.240 nan 0.000 0.436 390 A N 1.081 123.980 122.820 0.131 0.000 1.908 390 A HA -0.061 4.272 4.320 0.021 0.000 0.218 390 A C 2.025 179.597 177.584 -0.020 0.000 1.181 390 A CA 1.524 53.661 52.037 0.167 0.000 0.627 390 A CB -0.993 18.232 19.000 0.376 0.000 0.818 390 A HN 0.486 nan 8.150 nan 0.000 0.445 391 F N 0.874 120.461 119.950 -0.606 0.000 2.102 391 F HA -0.162 4.379 4.527 0.023 0.000 0.298 391 F C 2.233 177.838 175.800 -0.326 0.000 1.105 391 F CA 1.982 59.438 58.000 -0.908 0.000 1.239 391 F CB -0.490 37.865 39.000 -1.076 0.000 0.991 391 F HN 0.027 nan 8.300 nan 0.000 0.474 392 V N 0.740 120.464 119.914 -0.318 0.000 2.287 392 V HA -0.274 3.859 4.120 0.021 0.000 0.248 392 V C 2.482 178.510 176.094 -0.111 0.000 1.053 392 V CA 2.180 64.303 62.300 -0.294 0.000 1.027 392 V CB -0.751 30.863 31.823 -0.348 0.000 0.646 392 V HN 0.297 nan 8.190 nan 0.000 0.447 393 E N -0.082 120.117 120.200 -0.002 0.000 2.085 393 E HA -0.296 4.067 4.350 0.021 0.000 0.194 393 E C 2.197 178.816 176.600 0.033 0.000 0.994 393 E CA 1.660 58.103 56.400 0.071 0.000 0.801 393 E CB -0.298 29.468 29.700 0.108 0.000 0.743 393 E HN 0.728 nan 8.360 nan 0.000 0.453 394 Q N 0.662 120.446 119.800 -0.027 0.000 2.119 394 Q HA -0.113 4.240 4.340 0.021 0.000 0.201 394 Q C 2.161 178.122 176.000 -0.065 0.000 0.972 394 Q CA 1.912 57.711 55.803 -0.008 0.000 0.847 394 Q CB 0.291 29.067 28.738 0.063 0.000 0.903 394 Q HN 0.277 nan 8.270 nan 0.000 0.433 395 V N -3.193 116.601 119.914 -0.200 0.000 3.523 395 V HA 0.152 4.285 4.120 0.021 0.000 0.255 395 V C 1.116 177.173 176.094 -0.062 0.000 1.226 395 V CA -0.426 61.756 62.300 -0.197 0.000 1.092 395 V CB -0.483 31.066 31.823 -0.456 0.000 0.817 395 V HN 0.359 nan 8.190 nan 0.000 0.458 396 W N 0.000 121.183 121.300 -0.195 0.000 2.388 396 W HA 0.000 4.673 4.660 0.021 0.000 0.303 396 W CA 0.000 57.274 57.345 -0.119 0.000 1.226 396 W CB 0.000 29.402 29.460 -0.097 0.000 1.126 396 W HN 0.000 nan 8.180 nan 0.000 0.535