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 1tqd_1_A DATA FIRST_RESID 14 DATA SEQUENCE NDLPSSFTGY FKKFNTGRKI ISQEILNLIE LRMRKGNIQL TNSAISDALK DATA SEQUENCE EIDSSVLNVA VTGETGSGKS SFINTLRGIG NEEEGAAKTG VXXXTMERHP DATA SEQUENCE YKHPNIPNVV FWDLPGIGST NFPPDTYLEK MKFYEYDFFI IISATRFKKN DATA SEQUENCE DIDIAKAISM MKKEFYFVRT KVDSDIXXXX XXXXXXXXKE KVLQDIRLNC DATA SEQUENCE VNTFRENGIA EPPIFLLSNK NVCHYDFPVL MDKLISDLPI YKRHNFMVSL DATA SEQUENCE PNITDSVIEK KRQFLKQRIW LEGFAADLVN IIPSLTFLLD SDLETLKKSM DATA SEQUENCE KFYRTVFGVD ETSLQRLARD WEIEVDQVEA MIKSPAVFKP TDEETIQERL DATA SEQUENCE SRYIQEFCLA NGYLLPKNSF LKEIFYLKYY FLDMVTEDAK TLLKEICLRN 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.561 175.510 0.084 0.000 1.280 14 N CA 0.000 53.093 53.050 0.071 0.000 0.885 14 N CB 0.000 38.520 38.487 0.055 0.000 1.341 15 D N 1.872 122.326 120.400 0.089 0.000 2.433 15 D HA 0.326 4.966 4.640 0.000 0.000 0.255 15 D C 1.590 177.973 176.300 0.138 0.000 1.226 15 D CA -0.551 53.506 54.000 0.094 0.000 1.015 15 D CB 1.008 41.854 40.800 0.078 0.000 1.091 15 D HN 0.160 nan 8.370 nan 0.000 0.527 16 L N -0.493 120.813 121.223 0.139 0.000 1.994 16 L HA -0.085 4.255 4.340 0.000 0.000 0.208 16 L C -0.598 176.430 176.870 0.264 0.000 1.071 16 L CA 1.453 56.418 54.840 0.208 0.000 0.745 16 L CB -1.426 40.730 42.059 0.163 0.000 0.892 16 L HN 0.350 nan 8.230 nan 0.000 0.431 17 P HA -0.146 nan 4.420 nan 0.000 0.216 17 P C 1.650 179.094 177.300 0.240 0.000 1.150 17 P CA 1.462 64.677 63.100 0.192 0.000 0.843 17 P CB 0.081 31.852 31.700 0.119 0.000 0.787 18 S N -1.299 114.519 115.700 0.197 0.000 2.428 18 S HA -0.054 4.416 4.470 0.000 0.000 0.230 18 S C 1.977 176.712 174.600 0.225 0.000 1.014 18 S CA 1.149 59.456 58.200 0.179 0.000 0.957 18 S CB -0.688 62.589 63.200 0.128 0.000 0.784 18 S HN 0.165 nan 8.310 nan 0.000 0.499 19 S N 1.163 117.037 115.700 0.290 0.000 2.387 19 S HA 0.043 4.513 4.470 0.000 0.000 0.226 19 S C 1.465 176.388 174.600 0.537 0.000 1.026 19 S CA 0.552 58.978 58.200 0.378 0.000 0.972 19 S CB -0.326 63.126 63.200 0.420 0.000 0.814 19 S HN 0.592 nan 8.310 nan 0.000 0.477 20 F N 3.266 123.413 119.950 0.329 0.000 2.075 20 F HA -0.187 4.340 4.527 0.000 0.000 0.297 20 F C 2.648 178.720 175.800 0.453 0.000 1.113 20 F CA 1.998 60.101 58.000 0.171 0.000 1.218 20 F CB -1.068 37.709 39.000 -0.372 0.000 0.984 20 F HN 0.290 nan 8.300 nan 0.000 0.472 21 T N -2.398 112.238 114.554 0.136 0.000 2.985 21 T HA 0.082 4.432 4.350 0.000 0.000 0.266 21 T C 2.275 177.093 174.700 0.197 0.000 1.076 21 T CA 0.762 62.916 62.100 0.090 0.000 1.135 21 T CB -1.291 67.649 68.868 0.120 0.000 0.890 21 T HN 0.310 nan 8.240 nan 0.000 0.480 22 G N -0.148 108.749 108.800 0.162 0.000 2.448 22 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 22 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 22 G C 1.254 176.141 174.900 -0.021 0.000 1.127 22 G CA 0.579 45.727 45.100 0.081 0.000 0.766 22 G HN 0.569 nan 8.290 nan 0.000 0.552 23 Y N 0.812 120.966 120.300 -0.243 0.000 2.256 23 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 23 Y C 1.696 177.232 175.900 -0.606 0.000 1.155 23 Y CA 1.247 58.936 58.100 -0.685 0.000 1.203 23 Y CB -0.121 37.416 38.460 -1.539 0.000 0.980 23 Y HN 0.202 nan 8.280 nan 0.000 0.530 24 F N -0.460 119.436 119.950 -0.089 0.000 2.797 24 F HA 0.067 4.594 4.527 0.000 0.000 0.302 24 F C 1.795 177.550 175.800 -0.074 0.000 1.130 24 F CA 0.070 58.108 58.000 0.063 0.000 1.387 24 F CB -0.166 38.883 39.000 0.082 0.000 1.107 24 F HN -0.157 nan 8.300 nan 0.000 0.577 25 K N 0.991 121.352 120.400 -0.064 0.000 2.147 25 K HA -0.122 4.198 4.320 0.000 0.000 0.205 25 K C 1.738 178.185 176.600 -0.254 0.000 1.049 25 K CA 0.914 57.136 56.287 -0.108 0.000 0.936 25 K CB -0.312 32.119 32.500 -0.114 0.000 0.722 25 K HN 0.343 nan 8.250 nan 0.000 0.446 26 K N 0.095 120.160 120.400 -0.558 0.000 2.209 26 K HA -0.065 4.255 4.320 0.000 0.000 0.204 26 K C 0.309 176.475 176.600 -0.723 0.000 1.048 26 K CA 0.802 56.616 56.287 -0.788 0.000 0.940 26 K CB -0.103 31.626 32.500 -1.285 0.000 0.729 26 K HN 0.040 nan 8.250 nan 0.000 0.451 27 F N 1.546 121.448 119.950 -0.081 0.000 2.415 27 F HA 0.248 4.775 4.527 0.000 0.000 0.348 27 F C 0.635 176.435 175.800 -0.000 0.000 1.119 27 F CA -1.423 56.561 58.000 -0.026 0.000 1.069 27 F CB 0.459 39.452 39.000 -0.012 0.000 1.124 27 F HN -0.180 nan 8.300 nan 0.000 0.472 28 N N 0.604 119.399 118.700 0.159 0.000 2.399 28 N HA -0.032 4.709 4.740 0.000 0.000 0.250 28 N C 1.496 177.071 175.510 0.108 0.000 1.272 28 N CA 0.228 53.338 53.050 0.100 0.000 0.928 28 N CB 0.898 39.429 38.487 0.073 0.000 1.158 28 N HN 0.765 nan 8.380 nan 0.000 0.463 29 T N 0.683 115.281 114.554 0.072 0.000 2.684 29 T HA -0.191 4.159 4.350 0.000 0.000 0.267 29 T C 1.459 176.198 174.700 0.065 0.000 1.032 29 T CA 2.156 64.291 62.100 0.058 0.000 1.155 29 T CB -0.518 68.376 68.868 0.043 0.000 0.857 29 T HN 0.677 nan 8.240 nan 0.000 0.457 30 G N -0.439 108.409 108.800 0.081 0.000 3.026 30 G HA2 0.105 4.065 3.960 0.000 0.000 0.208 30 G HA3 0.105 4.065 3.960 0.000 0.000 0.208 30 G C 1.339 176.331 174.900 0.154 0.000 1.169 30 G CA -0.260 44.900 45.100 0.099 0.000 0.788 30 G HN 0.515 nan 8.290 nan 0.000 0.533 31 R N -0.541 120.045 120.500 0.143 0.000 2.549 31 R HA 0.182 4.522 4.340 0.000 0.000 0.344 31 R C 0.083 176.280 176.300 -0.172 0.000 0.979 31 R CA -0.288 55.913 56.100 0.168 0.000 1.140 31 R CB 0.777 31.252 30.300 0.292 0.000 1.377 31 R HN 0.116 nan 8.270 nan 0.000 0.541 32 K N 1.652 121.982 120.400 -0.116 0.000 2.144 32 K HA 0.227 4.547 4.320 0.000 0.000 0.270 32 K C 1.112 177.521 176.600 -0.319 0.000 1.005 32 K CA -0.146 56.033 56.287 -0.181 0.000 0.932 32 K CB 1.232 33.712 32.500 -0.033 0.000 1.021 32 K HN 0.094 nan 8.250 nan 0.000 0.462 33 I N 0.268 120.639 120.570 -0.331 0.000 3.928 33 I HA 0.329 4.499 4.170 0.000 0.000 0.335 33 I C 0.107 176.182 176.117 -0.070 0.000 1.325 33 I CA 0.092 61.255 61.300 -0.227 0.000 1.107 33 I CB 0.304 38.192 38.000 -0.187 0.000 1.014 33 I HN 0.385 nan 8.210 nan 0.000 0.400 34 I N 1.249 121.757 120.570 -0.103 0.000 2.775 34 I HA 0.335 4.505 4.170 0.000 0.000 0.295 34 I C -0.171 175.870 176.117 -0.126 0.000 1.287 34 I CA -0.607 60.633 61.300 -0.100 0.000 1.029 34 I CB 2.358 40.262 38.000 -0.161 0.000 1.282 34 I HN 0.223 nan 8.210 nan 0.000 0.426 35 S N 5.714 121.373 115.700 -0.069 0.000 2.579 35 S HA 0.165 4.636 4.470 0.000 0.000 0.275 35 S C 0.701 175.248 174.600 -0.088 0.000 1.345 35 S CA -0.393 57.774 58.200 -0.055 0.000 1.031 35 S CB 1.597 64.790 63.200 -0.012 0.000 0.892 35 S HN 0.733 nan 8.310 nan 0.000 0.529 36 Q N 1.036 120.800 119.800 -0.060 0.000 2.124 36 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 36 Q C 2.072 178.050 176.000 -0.037 0.000 0.977 36 Q CA 1.888 57.657 55.803 -0.056 0.000 0.850 36 Q CB -0.487 28.238 28.738 -0.021 0.000 0.901 36 Q HN 1.016 nan 8.270 nan 0.000 0.429 37 E N 0.270 120.457 120.200 -0.022 0.000 2.038 37 E HA -0.192 4.158 4.350 0.000 0.000 0.195 37 E C 2.000 178.592 176.600 -0.013 0.000 1.000 37 E CA 1.154 57.548 56.400 -0.010 0.000 0.803 37 E CB -0.121 29.578 29.700 -0.003 0.000 0.750 37 E HN 0.328 nan 8.360 nan 0.000 0.448 38 I N 0.786 121.342 120.570 -0.024 0.000 2.315 38 I HA -0.258 3.912 4.170 0.000 0.000 0.248 38 I C 2.418 178.528 176.117 -0.012 0.000 1.117 38 I CA 0.655 61.943 61.300 -0.020 0.000 1.404 38 I CB -0.138 37.846 38.000 -0.027 0.000 1.071 38 I HN 0.219 nan 8.210 nan 0.000 0.419 39 L N 0.460 121.652 121.223 -0.052 0.000 2.046 39 L HA -0.238 4.102 4.340 0.000 0.000 0.208 39 L C 2.258 179.157 176.870 0.048 0.000 1.077 39 L CA 1.345 56.163 54.840 -0.036 0.000 0.747 39 L CB -0.704 41.235 42.059 -0.200 0.000 0.896 39 L HN 0.334 nan 8.230 nan 0.000 0.432 40 N N -0.028 118.682 118.700 0.018 0.000 2.188 40 N HA -0.172 4.568 4.740 0.000 0.000 0.184 40 N C 1.693 177.224 175.510 0.035 0.000 1.018 40 N CA 0.966 54.036 53.050 0.034 0.000 0.858 40 N CB -0.341 38.157 38.487 0.018 0.000 0.989 40 N HN 0.156 nan 8.380 nan 0.000 0.426 41 L N 1.121 122.357 121.223 0.022 0.000 2.027 41 L HA 0.025 4.366 4.340 0.000 0.000 0.206 41 L C 1.893 178.771 176.870 0.013 0.000 1.074 41 L CA 1.288 56.136 54.840 0.013 0.000 0.745 41 L CB -0.556 41.504 42.059 0.002 0.000 0.898 41 L HN 0.084 nan 8.230 nan 0.000 0.433 42 I N -0.382 120.203 120.570 0.025 0.000 2.163 42 I HA -0.319 3.851 4.170 0.000 0.000 0.243 42 I C 2.559 178.670 176.117 -0.010 0.000 1.085 42 I CA 1.802 63.097 61.300 -0.007 0.000 1.347 42 I CB -0.436 37.579 38.000 0.024 0.000 1.044 42 I HN 0.451 nan 8.210 nan 0.000 0.408 43 E N 1.321 121.567 120.200 0.076 0.000 2.085 43 E HA -0.233 4.117 4.350 0.000 0.000 0.194 43 E C 2.389 179.013 176.600 0.039 0.000 0.994 43 E CA 1.177 57.629 56.400 0.086 0.000 0.801 43 E CB -0.031 29.752 29.700 0.139 0.000 0.743 43 E HN 0.433 nan 8.360 nan 0.000 0.453 44 L N 0.251 121.492 121.223 0.030 0.000 2.012 44 L HA -0.225 4.115 4.340 0.000 0.000 0.210 44 L C 2.803 179.676 176.870 0.004 0.000 1.073 44 L CA 1.561 56.412 54.840 0.018 0.000 0.748 44 L CB -0.360 41.707 42.059 0.013 0.000 0.891 44 L HN 0.134 nan 8.230 nan 0.000 0.431 45 R N -0.706 119.788 120.500 -0.009 0.000 2.120 45 R HA -0.142 4.198 4.340 0.000 0.000 0.234 45 R C 2.264 178.547 176.300 -0.027 0.000 1.123 45 R CA 1.285 57.372 56.100 -0.022 0.000 0.975 45 R CB -0.257 30.022 30.300 -0.035 0.000 0.866 45 R HN 0.404 nan 8.270 nan 0.000 0.446 46 M N -0.341 119.239 119.600 -0.034 0.000 2.132 46 M HA -0.113 4.367 4.480 0.000 0.000 0.263 46 M C 2.056 178.356 176.300 -0.001 0.000 1.065 46 M CA 1.614 56.896 55.300 -0.030 0.000 1.122 46 M CB -0.151 32.426 32.600 -0.038 0.000 1.365 46 M HN 0.037 nan 8.290 nan 0.000 0.411 47 R N 0.137 120.644 120.500 0.011 0.000 2.189 47 R HA -0.029 4.311 4.340 0.000 0.000 0.218 47 R C 1.777 178.083 176.300 0.010 0.000 1.074 47 R CA 0.758 56.869 56.100 0.018 0.000 0.991 47 R CB -0.033 30.283 30.300 0.027 0.000 0.883 47 R HN 0.344 nan 8.270 nan 0.000 0.457 48 K N -0.632 119.770 120.400 0.003 0.000 2.400 48 K HA 0.061 4.381 4.320 0.000 0.000 0.194 48 K C 0.843 177.442 176.600 -0.002 0.000 1.033 48 K CA 0.639 56.927 56.287 0.001 0.000 1.021 48 K CB 0.727 33.225 32.500 -0.002 0.000 0.808 48 K HN 0.341 nan 8.250 nan 0.000 0.505 49 G N 1.967 110.764 108.800 -0.005 0.000 2.159 49 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 49 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 49 G C -0.242 174.650 174.900 -0.013 0.000 0.977 49 G CA 0.028 45.123 45.100 -0.008 0.000 0.652 49 G HN 0.441 nan 8.290 nan 0.000 0.531 50 N N 1.051 119.741 118.700 -0.016 0.000 3.059 50 N HA 0.159 4.899 4.740 0.000 0.000 0.321 50 N C 1.439 176.932 175.510 -0.028 0.000 1.224 50 N CA -0.476 52.562 53.050 -0.020 0.000 1.197 50 N CB 0.098 38.573 38.487 -0.020 0.000 1.453 50 N HN 0.301 nan 8.380 nan 0.000 0.544 51 I N 0.867 121.422 120.570 -0.025 0.000 3.185 51 I HA -0.242 3.928 4.170 0.000 0.000 0.286 51 I C 1.447 177.545 176.117 -0.033 0.000 1.323 51 I CA 1.663 62.946 61.300 -0.030 0.000 1.392 51 I CB -0.211 37.775 38.000 -0.023 0.000 1.063 51 I HN 0.575 nan 8.210 nan 0.000 0.525 52 Q N -0.837 118.944 119.800 -0.031 0.000 2.527 52 Q HA 0.102 4.442 4.340 0.000 0.000 0.252 52 Q C 2.043 178.022 176.000 -0.035 0.000 0.827 52 Q CA -0.192 55.593 55.803 -0.031 0.000 0.979 52 Q CB 0.325 29.048 28.738 -0.024 0.000 1.248 52 Q HN 0.401 nan 8.270 nan 0.000 0.578 53 L N 1.388 122.591 121.223 -0.033 0.000 2.275 53 L HA -0.099 4.241 4.340 0.000 0.000 0.215 53 L C 2.506 179.348 176.870 -0.047 0.000 1.119 53 L CA 1.664 56.483 54.840 -0.035 0.000 0.790 53 L CB -0.317 41.725 42.059 -0.028 0.000 0.919 53 L HN 0.449 nan 8.230 nan 0.000 0.443 54 T N -3.384 111.135 114.554 -0.059 0.000 2.896 54 T HA -0.167 4.183 4.350 0.000 0.000 0.263 54 T C 1.771 176.411 174.700 -0.099 0.000 1.050 54 T CA 1.139 63.184 62.100 -0.092 0.000 1.140 54 T CB -0.307 68.493 68.868 -0.113 0.000 0.877 54 T HN 0.282 nan 8.240 nan 0.000 0.457 55 N N 1.579 120.234 118.700 -0.076 0.000 2.270 55 N HA -0.115 4.625 4.740 0.000 0.000 0.181 55 N C 2.129 177.609 175.510 -0.050 0.000 1.016 55 N CA 1.767 54.778 53.050 -0.065 0.000 0.870 55 N CB -0.229 38.227 38.487 -0.051 0.000 0.979 55 N HN 0.672 nan 8.380 nan 0.000 0.431 56 S N 0.079 115.753 115.700 -0.043 0.000 2.414 56 S HA 0.126 4.596 4.470 0.000 0.000 0.227 56 S C 2.266 176.844 174.600 -0.035 0.000 1.022 56 S CA 0.706 58.885 58.200 -0.035 0.000 0.958 56 S CB -0.348 62.833 63.200 -0.031 0.000 0.797 56 S HN 0.386 nan 8.310 nan 0.000 0.493 57 A N 2.416 125.212 122.820 -0.041 0.000 1.858 57 A HA 0.091 4.412 4.320 0.000 0.000 0.216 57 A C 2.222 179.789 177.584 -0.028 0.000 1.190 57 A CA 1.494 53.510 52.037 -0.036 0.000 0.617 57 A CB -0.900 18.076 19.000 -0.039 0.000 0.827 57 A HN 0.557 nan 8.150 nan 0.000 0.443 58 I N -0.595 119.953 120.570 -0.037 0.000 2.226 58 I HA -0.223 3.947 4.170 0.000 0.000 0.245 58 I C 2.849 178.963 176.117 -0.006 0.000 1.100 58 I CA 1.493 62.786 61.300 -0.012 0.000 1.374 58 I CB -0.337 37.641 38.000 -0.037 0.000 1.057 58 I HN 0.441 nan 8.210 nan 0.000 0.413 59 S N 0.796 116.485 115.700 -0.020 0.000 2.353 59 S HA -0.230 4.240 4.470 0.000 0.000 0.222 59 S C 1.759 176.348 174.600 -0.018 0.000 1.035 59 S CA 1.923 60.113 58.200 -0.017 0.000 1.025 59 S CB -0.292 62.896 63.200 -0.021 0.000 0.902 59 S HN 0.379 nan 8.310 nan 0.000 0.440 60 D N 1.298 121.683 120.400 -0.025 0.000 2.178 60 D HA 0.024 4.665 4.640 0.000 0.000 0.202 60 D C 2.226 178.506 176.300 -0.034 0.000 0.974 60 D CA 1.162 55.142 54.000 -0.033 0.000 0.841 60 D CB -0.599 40.178 40.800 -0.040 0.000 0.953 60 D HN 0.515 nan 8.370 nan 0.000 0.478 61 A N 0.934 123.741 122.820 -0.022 0.000 1.877 61 A HA -0.126 4.194 4.320 0.000 0.000 0.216 61 A C 2.386 179.969 177.584 -0.002 0.000 1.186 61 A CA 0.896 52.925 52.037 -0.013 0.000 0.620 61 A CB -0.788 18.215 19.000 0.004 0.000 0.822 61 A HN 0.186 nan 8.150 nan 0.000 0.443 62 L N -0.832 120.392 121.223 0.000 0.000 2.093 62 L HA -0.169 4.171 4.340 0.000 0.000 0.208 62 L C 2.619 179.479 176.870 -0.016 0.000 1.085 62 L CA 1.810 56.646 54.840 -0.007 0.000 0.755 62 L CB -0.317 41.741 42.059 -0.001 0.000 0.904 62 L HN 0.514 nan 8.230 nan 0.000 0.435 63 K N 0.517 120.908 120.400 -0.016 0.000 2.026 63 K HA -0.259 4.061 4.320 0.000 0.000 0.208 63 K C 2.055 178.648 176.600 -0.011 0.000 1.048 63 K CA 1.708 57.984 56.287 -0.017 0.000 0.929 63 K CB -0.056 32.430 32.500 -0.024 0.000 0.713 63 K HN 0.231 nan 8.250 nan 0.000 0.439 64 E N 0.381 120.564 120.200 -0.028 0.000 2.153 64 E HA -0.178 4.172 4.350 0.000 0.000 0.194 64 E C 1.903 178.554 176.600 0.085 0.000 0.988 64 E CA 1.143 57.512 56.400 -0.051 0.000 0.811 64 E CB -0.021 29.580 29.700 -0.164 0.000 0.746 64 E HN 0.425 nan 8.360 nan 0.000 0.466 65 I N 1.234 121.856 120.570 0.088 0.000 2.286 65 I HA -0.219 3.951 4.170 0.000 0.000 0.245 65 I C 1.834 178.007 176.117 0.092 0.000 1.104 65 I CA 0.907 62.284 61.300 0.128 0.000 1.397 65 I CB -0.145 37.867 38.000 0.019 0.000 1.072 65 I HN 0.074 nan 8.210 nan 0.000 0.417 66 D N 0.461 120.877 120.400 0.026 0.000 2.117 66 D HA -0.123 4.517 4.640 0.000 0.000 0.198 66 D C 2.190 178.531 176.300 0.068 0.000 0.982 66 D CA 1.778 55.791 54.000 0.023 0.000 0.828 66 D CB -0.137 40.652 40.800 -0.019 0.000 0.967 66 D HN 0.327 nan 8.370 nan 0.000 0.464 67 S N -0.312 115.430 115.700 0.070 0.000 2.603 67 S HA 0.029 4.499 4.470 0.000 0.000 0.220 67 S C 0.962 175.634 174.600 0.121 0.000 0.967 67 S CA -0.380 57.865 58.200 0.075 0.000 0.920 67 S CB 0.031 63.258 63.200 0.045 0.000 0.773 67 S HN -0.015 nan 8.310 nan 0.000 0.529 68 S N 1.273 117.081 115.700 0.181 0.000 2.537 68 S HA 0.344 4.814 4.470 0.000 0.000 0.286 68 S C -0.299 174.384 174.600 0.138 0.000 1.299 68 S CA -0.362 57.975 58.200 0.228 0.000 1.067 68 S CB 0.289 63.642 63.200 0.254 0.000 0.864 68 S HN 0.302 nan 8.310 nan 0.000 0.494 69 V N 6.242 126.223 119.914 0.112 0.000 2.555 69 V HA 0.577 4.697 4.120 0.000 0.000 0.302 69 V C -0.389 175.717 176.094 0.019 0.000 1.038 69 V CA -0.847 61.493 62.300 0.066 0.000 0.887 69 V CB 1.648 33.509 31.823 0.064 0.000 0.991 69 V HN 0.819 nan 8.190 nan 0.000 0.434 70 L N 5.227 126.437 121.223 -0.020 0.000 2.341 70 L HA 0.626 4.966 4.340 0.000 0.000 0.278 70 L C -0.455 176.326 176.870 -0.149 0.000 1.005 70 L CA 0.081 54.848 54.840 -0.120 0.000 0.818 70 L CB 1.756 43.701 42.059 -0.191 0.000 1.259 70 L HN 0.577 nan 8.230 nan 0.000 0.418 71 N N 4.367 122.973 118.700 -0.155 0.000 2.483 71 N HA 0.388 5.128 4.740 0.000 0.000 0.267 71 N C -1.451 173.933 175.510 -0.210 0.000 0.998 71 N CA -0.306 52.741 53.050 -0.005 0.000 0.918 71 N CB 2.432 41.006 38.487 0.144 0.000 1.215 71 N HN 0.311 nan 8.380 nan 0.000 0.500 72 V N 1.644 121.371 119.914 -0.311 0.000 2.370 72 V HA 0.495 4.615 4.120 0.000 0.000 0.279 72 V C 0.387 176.361 176.094 -0.200 0.000 1.029 72 V CA -0.886 61.087 62.300 -0.545 0.000 0.870 72 V CB 1.104 32.565 31.823 -0.602 0.000 0.984 72 V HN 0.665 nan 8.190 nan 0.000 0.451 73 A N 5.254 127.735 122.820 -0.564 0.000 2.301 73 A HA 0.753 5.073 4.320 0.000 0.000 0.298 73 A C -0.472 177.031 177.584 -0.135 0.000 1.185 73 A CA -0.376 51.255 52.037 -0.676 0.000 0.830 73 A CB 0.846 18.819 19.000 -1.712 0.000 1.112 73 A HN 0.689 nan 8.150 nan 0.000 0.508 74 V N 2.466 122.430 119.914 0.083 0.000 2.444 74 V HA 0.674 4.794 4.120 0.000 0.000 0.294 74 V C 0.282 176.493 176.094 0.196 0.000 1.022 74 V CA -0.222 62.201 62.300 0.205 0.000 0.850 74 V CB 1.442 33.449 31.823 0.307 0.000 0.992 74 V HN 1.046 nan 8.190 nan 0.000 0.426 75 T N 2.752 117.432 114.554 0.210 0.000 2.901 75 T HA 0.932 5.282 4.350 0.000 0.000 0.293 75 T C 0.000 174.807 174.700 0.179 0.000 1.084 75 T CA 0.477 62.707 62.100 0.216 0.000 1.008 75 T CB 1.981 71.017 68.868 0.280 0.000 1.170 75 T HN 1.276 nan 8.240 nan 0.000 0.509 76 G N 1.701 110.588 108.800 0.146 0.000 2.564 76 G HA2 0.320 4.280 3.960 0.000 0.000 0.139 76 G HA3 0.320 4.280 3.960 0.000 0.000 0.139 76 G C -1.612 173.326 174.900 0.063 0.000 1.147 76 G CA -0.541 44.620 45.100 0.103 0.000 1.031 76 G HN 0.769 nan 8.290 nan 0.000 0.482 77 E N -0.445 119.774 120.200 0.032 0.000 2.281 77 E HA 0.567 4.917 4.350 0.000 0.000 0.262 77 E C -0.720 175.892 176.600 0.020 0.000 0.933 77 E CA -0.667 55.743 56.400 0.016 0.000 0.809 77 E CB 2.160 31.854 29.700 -0.010 0.000 1.242 77 E HN 0.368 nan 8.360 nan 0.000 0.418 78 T N -0.232 114.332 114.554 0.017 0.000 2.930 78 T HA 0.282 4.632 4.350 0.000 0.000 0.306 78 T C 0.975 175.678 174.700 0.006 0.000 1.045 78 T CA 1.138 63.248 62.100 0.018 0.000 1.134 78 T CB 0.049 68.927 68.868 0.017 0.000 0.961 78 T HN 0.728 nan 8.240 nan 0.000 0.545 79 G N 2.855 111.659 108.800 0.006 0.000 2.258 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.274 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.274 79 G C 0.625 175.521 174.900 -0.006 0.000 1.021 79 G CA 0.862 45.961 45.100 -0.002 0.000 0.798 79 G HN 1.326 nan 8.290 nan 0.000 0.507 80 S N -1.949 113.749 115.700 -0.003 0.000 2.578 80 S HA 0.534 5.004 4.470 0.000 0.000 0.231 80 S C 1.696 176.297 174.600 0.001 0.000 0.994 80 S CA 0.938 59.130 58.200 -0.013 0.000 0.956 80 S CB 0.933 64.114 63.200 -0.032 0.000 0.870 80 S HN 2.180 nan 8.310 nan 0.000 0.494 81 G N 1.951 110.763 108.800 0.019 0.000 2.428 81 G HA2 -0.248 3.712 3.960 0.000 0.000 0.199 81 G HA3 -0.248 3.712 3.960 0.000 0.000 0.199 81 G C 0.904 175.852 174.900 0.081 0.000 1.005 81 G CA 0.098 45.226 45.100 0.047 0.000 0.671 81 G HN 0.342 nan 8.290 nan 0.000 0.485 82 K N 0.838 121.280 120.400 0.070 0.000 2.066 82 K HA -0.222 4.098 4.320 0.000 0.000 0.221 82 K C 2.637 179.287 176.600 0.083 0.000 1.056 82 K CA 2.260 58.609 56.287 0.103 0.000 0.950 82 K CB -0.401 32.152 32.500 0.088 0.000 0.726 82 K HN 0.414 nan 8.250 nan 0.000 0.456 83 S N 0.410 116.110 115.700 0.000 0.000 2.356 83 S HA -0.111 4.359 4.470 0.000 0.000 0.223 83 S C 2.145 176.680 174.600 -0.109 0.000 1.032 83 S CA 1.392 59.530 58.200 -0.103 0.000 1.005 83 S CB -0.181 62.952 63.200 -0.111 0.000 0.867 83 S HN 0.243 nan 8.310 nan 0.000 0.449 84 S N 0.940 116.615 115.700 -0.042 0.000 2.382 84 S HA -0.054 4.416 4.470 0.000 0.000 0.228 84 S C 1.502 176.079 174.600 -0.038 0.000 1.027 84 S CA 1.044 59.215 58.200 -0.049 0.000 0.991 84 S CB -0.409 62.785 63.200 -0.010 0.000 0.823 84 S HN 0.527 nan 8.310 nan 0.000 0.469 85 F N 2.301 122.194 119.950 -0.095 0.000 2.051 85 F HA -0.099 4.428 4.527 0.000 0.000 0.296 85 F C 1.904 177.583 175.800 -0.202 0.000 1.122 85 F CA 1.302 59.253 58.000 -0.081 0.000 1.201 85 F CB -0.544 38.454 39.000 -0.003 0.000 0.978 85 F HN 0.115 nan 8.300 nan 0.000 0.472 86 I N 0.517 120.952 120.570 -0.225 0.000 2.194 86 I HA -0.395 3.775 4.170 0.000 0.000 0.246 86 I C 2.057 177.818 176.117 -0.594 0.000 1.093 86 I CA 1.537 62.525 61.300 -0.521 0.000 1.355 86 I CB -0.646 37.156 38.000 -0.330 0.000 1.046 86 I HN 0.261 nan 8.210 nan 0.000 0.413 87 N N 0.330 118.783 118.700 -0.411 0.000 2.171 87 N HA -0.141 4.599 4.740 0.000 0.000 0.184 87 N C 1.990 177.301 175.510 -0.330 0.000 1.021 87 N CA 2.105 54.946 53.050 -0.349 0.000 0.854 87 N CB -0.665 37.664 38.487 -0.263 0.000 0.994 87 N HN 0.470 nan 8.380 nan 0.000 0.426 88 T N -0.550 113.813 114.554 -0.319 0.000 2.867 88 T HA 0.015 4.365 4.350 0.000 0.000 0.268 88 T C 1.988 176.500 174.700 -0.314 0.000 1.057 88 T CA 0.609 62.540 62.100 -0.283 0.000 1.136 88 T CB -0.387 68.334 68.868 -0.246 0.000 0.874 88 T HN 0.090 nan 8.240 nan 0.000 0.466 89 L N -0.235 120.706 121.223 -0.471 0.000 2.376 89 L HA 0.180 4.521 4.340 0.000 0.000 0.219 89 L C 2.941 179.663 176.870 -0.247 0.000 1.133 89 L CA 0.846 55.441 54.840 -0.408 0.000 0.816 89 L CB -0.299 41.326 42.059 -0.723 0.000 0.933 89 L HN 0.239 nan 8.230 nan 0.000 0.449 90 R N -0.261 120.032 120.500 -0.344 0.000 2.334 90 R HA 0.115 4.456 4.340 0.000 0.000 0.216 90 R C 1.095 177.184 176.300 -0.351 0.000 0.905 90 R CA 0.559 56.459 56.100 -0.334 0.000 1.064 90 R CB 0.378 30.471 30.300 -0.346 0.000 1.046 90 R HN 0.371 nan 8.270 nan 0.000 0.508 91 G N 1.920 110.582 108.800 -0.231 0.000 2.176 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 91 G C 0.041 174.832 174.900 -0.182 0.000 1.024 91 G CA 0.105 45.098 45.100 -0.178 0.000 0.755 91 G HN 0.242 nan 8.290 nan 0.000 0.507 92 I N 0.595 121.045 120.570 -0.201 0.000 2.441 92 I HA 0.557 4.728 4.170 0.000 0.000 0.295 92 I C 1.154 177.180 176.117 -0.152 0.000 0.994 92 I CA -0.727 60.471 61.300 -0.169 0.000 1.144 92 I CB 1.867 39.762 38.000 -0.175 0.000 1.314 92 I HN 0.132 nan 8.210 nan 0.000 0.445 93 G N 3.158 111.885 108.800 -0.122 0.000 2.442 93 G HA2 0.035 3.996 3.960 0.000 0.000 0.249 93 G HA3 0.035 3.996 3.960 0.000 0.000 0.249 93 G C 0.662 175.499 174.900 -0.106 0.000 1.263 93 G CA -0.355 44.681 45.100 -0.107 0.000 0.846 93 G HN 0.708 nan 8.290 nan 0.000 0.555 94 N N 0.736 119.375 118.700 -0.101 0.000 2.137 94 N HA -0.111 4.630 4.740 0.000 0.000 0.190 94 N C 1.391 176.854 175.510 -0.078 0.000 1.017 94 N CA 1.057 54.049 53.050 -0.097 0.000 0.859 94 N CB 0.213 38.651 38.487 -0.083 0.000 1.002 94 N HN 0.544 nan 8.380 nan 0.000 0.428 95 E N 0.734 120.896 120.200 -0.063 0.000 2.451 95 E HA 0.104 4.454 4.350 0.000 0.000 0.194 95 E C -0.099 176.473 176.600 -0.047 0.000 1.027 95 E CA -0.084 56.287 56.400 -0.049 0.000 0.914 95 E CB 0.198 29.875 29.700 -0.039 0.000 1.054 95 E HN 0.458 nan 8.360 nan 0.000 0.461 96 E N 1.560 121.725 120.200 -0.058 0.000 2.345 96 E HA 0.060 4.410 4.350 0.000 0.000 0.259 96 E C -0.126 176.447 176.600 -0.046 0.000 1.117 96 E CA -0.446 55.921 56.400 -0.055 0.000 0.913 96 E CB 0.763 30.420 29.700 -0.071 0.000 1.057 96 E HN 0.087 nan 8.360 nan 0.000 0.432 97 E N 1.099 121.277 120.200 -0.036 0.000 2.344 97 E HA 0.225 4.575 4.350 0.000 0.000 0.270 97 E C 0.523 177.111 176.600 -0.020 0.000 1.021 97 E CA 0.204 56.591 56.400 -0.021 0.000 0.887 97 E CB 0.747 30.437 29.700 -0.016 0.000 0.997 97 E HN 0.760 nan 8.360 nan 0.000 0.429 98 G N 2.198 111.001 108.800 0.004 0.000 2.217 98 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 98 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 98 G C 0.447 175.359 174.900 0.019 0.000 0.990 98 G CA -0.149 44.969 45.100 0.030 0.000 0.627 98 G HN 1.060 nan 8.290 nan 0.000 0.522 99 A N 0.727 123.523 122.820 -0.041 0.000 2.545 99 A HA 0.642 4.963 4.320 0.000 0.000 0.253 99 A C 1.139 178.635 177.584 -0.147 0.000 1.074 99 A CA 1.236 53.206 52.037 -0.113 0.000 0.760 99 A CB 0.042 18.980 19.000 -0.103 0.000 1.005 99 A HN 2.169 nan 8.150 nan 0.000 0.506 100 A N 3.533 126.117 122.820 -0.393 0.000 2.520 100 A HA 0.388 4.708 4.320 0.000 0.000 0.245 100 A C 0.538 177.931 177.584 -0.318 0.000 1.072 100 A CA 0.252 51.851 52.037 -0.729 0.000 0.761 100 A CB 0.001 18.112 19.000 -1.482 0.000 1.004 100 A HN 0.804 nan 8.150 nan 0.000 0.499 101 K N 1.867 122.180 120.400 -0.145 0.000 2.206 101 K HA 0.373 4.693 4.320 0.000 0.000 0.264 101 K C -0.106 176.466 176.600 -0.047 0.000 0.967 101 K CA -0.361 55.882 56.287 -0.074 0.000 0.844 101 K CB 1.024 33.512 32.500 -0.020 0.000 1.099 101 K HN 0.778 nan 8.250 nan 0.000 0.441 102 T N 2.026 116.554 114.554 -0.044 0.000 2.902 102 T HA -0.099 4.252 4.350 0.000 0.000 0.317 102 T C 1.368 176.074 174.700 0.010 0.000 1.064 102 T CA 1.022 63.112 62.100 -0.017 0.000 1.130 102 T CB 0.168 69.027 68.868 -0.015 0.000 1.073 102 T HN 0.929 nan 8.240 nan 0.000 0.524 103 G N 2.292 111.106 108.800 0.024 0.000 4.116 103 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 103 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 103 G C 0.649 175.583 174.900 0.057 0.000 1.857 103 G CA 1.108 46.232 45.100 0.041 0.000 1.973 103 G HN 1.713 nan 8.290 nan 0.000 0.865 109 M N 2.770 122.418 119.600 0.080 0.000 2.399 109 M HA -0.025 4.455 4.480 0.000 0.000 0.263 109 M C 0.968 177.328 176.300 0.101 0.000 1.067 109 M CA 2.144 57.491 55.300 0.079 0.000 1.084 109 M CB -0.185 32.463 32.600 0.079 0.000 1.252 109 M HN 0.851 nan 8.290 nan 0.000 0.454 110 E N -0.775 119.501 120.200 0.126 0.000 2.421 110 E HA 0.294 4.644 4.350 0.000 0.000 0.265 110 E C -0.906 175.809 176.600 0.190 0.000 0.990 110 E CA -1.048 55.439 56.400 0.146 0.000 0.874 110 E CB 0.636 30.411 29.700 0.125 0.000 1.646 110 E HN 0.397 nan 8.360 nan 0.000 0.451 111 R N 1.127 121.748 120.500 0.201 0.000 2.638 111 R HA 0.019 4.359 4.340 0.000 0.000 0.268 111 R C -0.720 175.804 176.300 0.372 0.000 1.006 111 R CA 0.262 56.544 56.100 0.304 0.000 1.088 111 R CB 0.226 30.692 30.300 0.276 0.000 0.950 111 R HN 0.617 nan 8.270 nan 0.000 0.419 112 H N 4.195 123.457 119.070 0.321 0.000 2.934 112 H HA 0.423 4.980 4.556 0.000 0.000 0.340 112 H C -2.775 172.503 175.328 -0.083 0.000 1.008 112 H CA -2.351 53.752 56.048 0.091 0.000 1.317 112 H CB 2.417 32.187 29.762 0.014 0.000 1.670 112 H HN 0.606 nan 8.280 nan 0.000 0.516 113 P HA 0.241 nan 4.420 nan 0.000 0.286 113 P C -1.388 175.572 177.300 -0.567 0.000 1.261 113 P CA -0.484 62.116 63.100 -0.834 0.000 0.821 113 P CB 1.501 32.280 31.700 -1.535 0.000 1.013 114 Y N 0.429 120.597 120.300 -0.221 0.000 2.344 114 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 114 Y C 0.762 176.645 175.900 -0.028 0.000 1.067 114 Y CA -0.728 57.336 58.100 -0.060 0.000 1.247 114 Y CB 1.849 40.299 38.460 -0.015 0.000 1.113 114 Y HN 0.125 nan 8.280 nan 0.000 0.465 115 K N 1.898 122.334 120.400 0.061 0.000 2.319 115 K HA 0.064 4.384 4.320 0.000 0.000 0.265 115 K C 0.127 176.829 176.600 0.169 0.000 1.000 115 K CA -0.531 55.807 56.287 0.085 0.000 0.943 115 K CB 0.480 33.001 32.500 0.034 0.000 0.950 115 K HN 0.605 nan 8.250 nan 0.000 0.485 116 H N 3.087 122.242 119.070 0.141 0.000 2.815 116 H HA 0.022 4.578 4.556 0.000 0.000 0.350 116 H C -1.905 173.471 175.328 0.080 0.000 1.080 116 H CA -1.546 54.591 56.048 0.148 0.000 1.433 116 H CB 1.256 31.119 29.762 0.169 0.000 1.432 116 H HN 0.364 nan 8.280 nan 0.000 0.592 117 P HA -0.075 nan 4.420 nan 0.000 0.218 117 P C 0.274 177.659 177.300 0.142 0.000 1.148 117 P CA 1.676 64.749 63.100 -0.045 0.000 0.822 117 P CB 0.449 32.047 31.700 -0.170 0.000 0.784 118 N N -1.663 117.290 118.700 0.422 0.000 2.510 118 N HA 0.101 4.841 4.740 0.000 0.000 0.186 118 N C -0.272 175.376 175.510 0.231 0.000 1.051 118 N CA -0.010 53.219 53.050 0.299 0.000 0.877 118 N CB 0.173 38.811 38.487 0.252 0.000 1.183 118 N HN -0.015 nan 8.380 nan 0.000 0.443 119 I N 1.725 122.413 120.570 0.197 0.000 2.347 119 I HA 0.253 4.423 4.170 0.000 0.000 0.283 119 I C -1.975 174.215 176.117 0.122 0.000 1.058 119 I CA -2.246 59.092 61.300 0.063 0.000 1.202 119 I CB 1.488 39.413 38.000 -0.125 0.000 1.386 119 I HN -0.133 nan 8.210 nan 0.000 0.475 120 P HA -0.118 nan 4.420 nan 0.000 0.219 120 P C 0.914 178.262 177.300 0.081 0.000 1.146 120 P CA 1.177 64.337 63.100 0.100 0.000 0.808 120 P CB 0.088 31.835 31.700 0.078 0.000 0.779 121 N N -0.741 118.008 118.700 0.081 0.000 2.573 121 N HA -0.025 4.715 4.740 0.000 0.000 0.187 121 N C 0.031 175.572 175.510 0.052 0.000 1.107 121 N CA 0.698 53.791 53.050 0.072 0.000 0.918 121 N CB 0.080 38.623 38.487 0.093 0.000 0.966 121 N HN 0.120 nan 8.380 nan 0.000 0.448 122 V N 1.774 121.721 119.914 0.055 0.000 2.384 122 V HA 0.343 4.463 4.120 0.000 0.000 0.287 122 V C -0.109 175.964 176.094 -0.035 0.000 1.020 122 V CA -0.636 61.664 62.300 -0.000 0.000 0.850 122 V CB 2.124 33.994 31.823 0.078 0.000 0.987 122 V HN -0.247 nan 8.190 nan 0.000 0.436 123 V N 5.464 125.270 119.914 -0.180 0.000 2.525 123 V HA 0.531 4.652 4.120 0.000 0.000 0.299 123 V C -0.818 175.091 176.094 -0.310 0.000 1.034 123 V CA -0.583 61.608 62.300 -0.181 0.000 0.863 123 V CB 1.746 33.474 31.823 -0.157 0.000 0.999 123 V HN 0.649 nan 8.190 nan 0.000 0.423 124 F N 2.753 122.678 119.950 -0.041 0.000 2.399 124 F HA 0.631 5.158 4.527 0.000 0.000 0.334 124 F C -0.386 175.413 175.800 -0.002 0.000 1.097 124 F CA -0.369 57.666 58.000 0.058 0.000 1.076 124 F CB 1.463 40.522 39.000 0.098 0.000 1.162 124 F HN 0.407 nan 8.300 nan 0.000 0.495 125 W N 2.498 123.949 121.300 0.252 0.000 2.532 125 W HA 0.276 4.936 4.660 0.000 0.000 0.321 125 W C -0.544 176.102 176.519 0.212 0.000 1.037 125 W CA -0.814 56.665 57.345 0.222 0.000 1.220 125 W CB 1.008 30.542 29.460 0.124 0.000 1.361 125 W HN 0.270 nan 8.180 nan 0.000 0.468 126 D N 3.942 124.643 120.400 0.501 0.000 2.325 126 D HA 0.250 4.890 4.640 0.000 0.000 0.251 126 D C -0.784 175.720 176.300 0.339 0.000 1.196 126 D CA 0.094 54.320 54.000 0.377 0.000 0.866 126 D CB 0.714 41.749 40.800 0.392 0.000 1.101 126 D HN 0.346 nan 8.370 nan 0.000 0.476 127 L N 5.097 126.479 121.223 0.264 0.000 2.317 127 L HA 0.413 4.753 4.340 0.000 0.000 0.281 127 L C -2.088 174.935 176.870 0.254 0.000 1.024 127 L CA -2.064 52.924 54.840 0.247 0.000 0.810 127 L CB 1.836 44.023 42.059 0.212 0.000 1.240 127 L HN 0.198 nan 8.230 nan 0.000 0.427 128 P HA 0.057 nan 4.420 nan 0.000 0.271 128 P C 0.059 177.511 177.300 0.254 0.000 1.216 128 P CA -0.154 63.076 63.100 0.217 0.000 0.776 128 P CB 0.665 32.478 31.700 0.189 0.000 0.881 129 G N 2.310 111.192 108.800 0.137 0.000 2.491 129 G HA2 -0.036 3.924 3.960 0.000 0.000 0.238 129 G HA3 -0.036 3.924 3.960 0.000 0.000 0.238 129 G C 0.990 175.852 174.900 -0.064 0.000 1.277 129 G CA -0.426 44.706 45.100 0.054 0.000 0.851 129 G HN 0.667 nan 8.290 nan 0.000 0.573 130 I N 1.632 122.001 120.570 -0.337 0.000 2.756 130 I HA -0.043 4.128 4.170 0.000 0.000 0.262 130 I C 2.299 178.267 176.117 -0.247 0.000 1.225 130 I CA 1.318 62.275 61.300 -0.572 0.000 1.472 130 I CB -0.039 37.451 38.000 -0.850 0.000 1.094 130 I HN 0.570 nan 8.210 nan 0.000 0.454 131 G N -0.023 108.685 108.800 -0.153 0.000 2.484 131 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 131 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 131 G C 1.385 176.239 174.900 -0.077 0.000 1.130 131 G CA 0.713 45.757 45.100 -0.094 0.000 0.784 131 G HN 0.551 nan 8.290 nan 0.000 0.543 132 S N 0.044 115.701 115.700 -0.071 0.000 2.622 132 S HA 0.361 4.831 4.470 0.000 0.000 0.236 132 S C 0.551 175.086 174.600 -0.108 0.000 0.956 132 S CA 0.335 58.499 58.200 -0.059 0.000 0.971 132 S CB -0.224 62.964 63.200 -0.020 0.000 0.782 132 S HN 0.484 nan 8.310 nan 0.000 0.468 133 T N -1.511 112.941 114.554 -0.170 0.000 2.841 133 T HA 0.501 4.851 4.350 0.000 0.000 0.296 133 T C -0.773 173.760 174.700 -0.279 0.000 1.166 133 T CA -0.943 60.947 62.100 -0.349 0.000 1.007 133 T CB 1.292 69.848 68.868 -0.520 0.000 1.253 133 T HN 0.010 nan 8.240 nan 0.000 0.511 134 N N 0.692 119.185 118.700 -0.344 0.000 2.538 134 N HA 0.311 5.051 4.740 0.000 0.000 0.291 134 N C -1.271 174.432 175.510 0.322 0.000 1.323 134 N CA -0.203 52.842 53.050 -0.008 0.000 0.934 134 N CB 0.038 38.561 38.487 0.061 0.000 1.255 134 N HN 0.586 nan 8.380 nan 0.000 0.509 135 F N 0.902 120.899 119.950 0.080 0.000 2.458 135 F HA 0.460 4.987 4.527 0.000 0.000 0.336 135 F C -1.980 173.870 175.800 0.083 0.000 1.114 135 F CA -2.438 55.629 58.000 0.112 0.000 0.987 135 F CB 2.022 41.149 39.000 0.211 0.000 1.130 135 F HN -0.210 nan 8.300 nan 0.000 0.458 136 P HA 0.121 nan 4.420 nan 0.000 0.272 136 P C -2.055 175.346 177.300 0.169 0.000 1.230 136 P CA -0.870 62.316 63.100 0.143 0.000 0.788 136 P CB 0.433 32.192 31.700 0.097 0.000 0.949 137 P HA -0.297 nan 4.420 nan 0.000 0.216 137 P C 0.904 178.297 177.300 0.156 0.000 1.167 137 P CA 1.863 65.025 63.100 0.103 0.000 0.933 137 P CB -0.175 31.538 31.700 0.022 0.000 0.793 138 D N -1.850 118.597 120.400 0.079 0.000 2.117 138 D HA -0.137 4.503 4.640 0.000 0.000 0.197 138 D C 2.014 178.378 176.300 0.107 0.000 0.987 138 D CA 1.793 55.823 54.000 0.049 0.000 0.829 138 D CB -1.012 39.793 40.800 0.009 0.000 0.961 138 D HN 0.236 nan 8.370 nan 0.000 0.460 139 T N -0.516 114.106 114.554 0.113 0.000 2.867 139 T HA -0.212 4.138 4.350 0.000 0.000 0.268 139 T C 1.987 176.771 174.700 0.141 0.000 1.057 139 T CA 0.838 62.983 62.100 0.075 0.000 1.136 139 T CB -0.396 68.469 68.868 -0.005 0.000 0.874 139 T HN 0.161 nan 8.240 nan 0.000 0.466 140 Y N 1.385 121.779 120.300 0.157 0.000 2.145 140 Y HA 0.024 4.575 4.550 0.000 0.000 0.286 140 Y C 1.974 178.017 175.900 0.237 0.000 1.145 140 Y CA 1.391 59.659 58.100 0.280 0.000 1.148 140 Y CB -0.520 38.088 38.460 0.247 0.000 0.981 140 Y HN 0.224 nan 8.280 nan 0.000 0.507 141 L N 0.043 121.367 121.223 0.168 0.000 2.131 141 L HA -0.189 4.152 4.340 0.000 0.000 0.210 141 L C 2.312 179.377 176.870 0.325 0.000 1.092 141 L CA 1.652 56.594 54.840 0.171 0.000 0.759 141 L CB -0.460 41.691 42.059 0.152 0.000 0.903 141 L HN 0.305 nan 8.230 nan 0.000 0.435 142 E N -0.362 120.006 120.200 0.280 0.000 2.107 142 E HA -0.164 4.186 4.350 0.000 0.000 0.191 142 E C 2.100 178.726 176.600 0.044 0.000 0.982 142 E CA 0.620 57.160 56.400 0.233 0.000 0.809 142 E CB 0.196 30.010 29.700 0.191 0.000 0.756 142 E HN 0.254 nan 8.360 nan 0.000 0.459 143 K N 0.233 120.636 120.400 0.005 0.000 2.057 143 K HA -0.028 4.292 4.320 0.000 0.000 0.206 143 K C 1.729 178.295 176.600 -0.057 0.000 1.050 143 K CA 0.937 57.215 56.287 -0.014 0.000 0.935 143 K CB -0.076 32.470 32.500 0.077 0.000 0.715 143 K HN 0.179 nan 8.250 nan 0.000 0.439 144 M N 0.947 120.470 119.600 -0.127 0.000 2.618 144 M HA 0.045 4.525 4.480 0.000 0.000 0.240 144 M C -0.339 175.856 176.300 -0.174 0.000 1.123 144 M CA 0.335 55.556 55.300 -0.133 0.000 1.060 144 M CB -0.715 31.742 32.600 -0.238 0.000 1.535 144 M HN 0.105 nan 8.290 nan 0.000 0.507 145 K N 0.543 120.745 120.400 -0.331 0.000 3.393 145 K HA -0.211 4.109 4.320 0.000 0.000 0.272 145 K C 0.549 176.480 176.600 -1.116 0.000 1.004 145 K CA 0.371 56.101 56.287 -0.928 0.000 0.764 145 K CB -2.527 29.385 32.500 -0.979 0.000 1.373 145 K HN 0.424 nan 8.250 nan 0.000 0.458 146 F N -0.407 119.334 119.950 -0.348 0.000 2.184 146 F HA -0.310 4.217 4.527 0.000 0.000 0.301 146 F C 1.949 177.688 175.800 -0.102 0.000 1.076 146 F CA 1.425 59.490 58.000 0.108 0.000 1.295 146 F CB -1.131 38.030 39.000 0.268 0.000 1.026 146 F HN 0.372 nan 8.300 nan 0.000 0.494 147 Y N 0.124 119.876 120.300 -0.913 0.000 2.569 147 Y HA 0.093 4.643 4.550 0.000 0.000 0.293 147 Y C 1.750 177.424 175.900 -0.376 0.000 1.144 147 Y CA 0.639 58.436 58.100 -0.506 0.000 1.321 147 Y CB -1.648 36.394 38.460 -0.696 0.000 0.982 147 Y HN 0.300 nan 8.280 nan 0.000 0.558 148 E N -0.384 119.320 120.200 -0.825 0.000 2.385 148 E HA 0.022 4.372 4.350 0.000 0.000 0.194 148 E C -0.494 175.710 176.600 -0.660 0.000 1.013 148 E CA -0.066 55.895 56.400 -0.731 0.000 0.866 148 E CB 0.004 29.054 29.700 -1.083 0.000 0.832 148 E HN 0.528 nan 8.360 nan 0.000 0.500 149 Y N 0.608 120.713 120.300 -0.325 0.000 2.310 149 Y HA 0.088 4.638 4.550 0.000 0.000 0.326 149 Y C 1.262 177.027 175.900 -0.224 0.000 1.151 149 Y CA -0.801 57.059 58.100 -0.400 0.000 1.195 149 Y CB 0.863 38.851 38.460 -0.788 0.000 1.210 149 Y HN -0.136 nan 8.280 nan 0.000 0.483 150 D N 1.882 122.219 120.400 -0.106 0.000 2.183 150 D HA -0.026 4.614 4.640 0.000 0.000 0.205 150 D C -0.256 176.154 176.300 0.182 0.000 0.962 150 D CA 1.429 55.429 54.000 -0.001 0.000 0.849 150 D CB 0.248 41.005 40.800 -0.072 0.000 0.978 150 D HN 0.429 nan 8.370 nan 0.000 0.488 151 F N -1.671 118.278 119.950 -0.002 0.000 2.713 151 F HA 0.543 5.070 4.527 0.000 0.000 0.311 151 F C -1.737 174.067 175.800 0.007 0.000 1.141 151 F CA -1.617 56.468 58.000 0.141 0.000 0.939 151 F CB 0.569 39.714 39.000 0.241 0.000 1.325 151 F HN -0.408 nan 8.300 nan 0.000 0.453 152 F N 2.620 122.826 119.950 0.426 0.000 2.480 152 F HA 0.674 5.201 4.527 0.000 0.000 0.329 152 F C -0.308 175.739 175.800 0.413 0.000 1.091 152 F CA -1.108 57.059 58.000 0.278 0.000 0.972 152 F CB 1.883 40.999 39.000 0.194 0.000 1.150 152 F HN 0.267 nan 8.300 nan 0.000 0.467 153 I N 4.839 125.683 120.570 0.455 0.000 2.390 153 I HA 0.306 4.476 4.170 0.000 0.000 0.283 153 I C -0.379 175.900 176.117 0.270 0.000 1.016 153 I CA -0.434 61.076 61.300 0.350 0.000 1.151 153 I CB 1.075 39.208 38.000 0.222 0.000 1.293 153 I HN 0.481 nan 8.210 nan 0.000 0.458 154 I N 7.255 128.009 120.570 0.306 0.000 2.291 154 I HA 0.339 4.509 4.170 0.000 0.000 0.290 154 I C 0.309 176.693 176.117 0.446 0.000 1.050 154 I CA -0.175 61.340 61.300 0.358 0.000 1.245 154 I CB 0.735 38.963 38.000 0.380 0.000 1.405 154 I HN 0.317 nan 8.210 nan 0.000 0.478 155 I N 4.839 125.564 120.570 0.258 0.000 2.488 155 I HA 0.371 4.541 4.170 0.000 0.000 0.299 155 I C 0.247 176.366 176.117 0.002 0.000 0.984 155 I CA -0.176 61.207 61.300 0.139 0.000 1.250 155 I CB 1.893 39.894 38.000 0.000 0.000 1.389 155 I HN 0.476 nan 8.210 nan 0.000 0.488 156 S N 3.144 118.698 115.700 -0.244 0.000 2.566 156 S HA 0.577 5.047 4.470 0.000 0.000 0.273 156 S C 0.111 174.498 174.600 -0.356 0.000 1.157 156 S CA -0.299 57.614 58.200 -0.478 0.000 0.938 156 S CB 1.736 64.206 63.200 -1.216 0.000 1.087 156 S HN 0.699 nan 8.310 nan 0.000 0.474 157 A N 3.095 125.787 122.820 -0.213 0.000 2.238 157 A HA 0.259 4.579 4.320 0.000 0.000 0.210 157 A C 1.492 178.994 177.584 -0.136 0.000 1.179 157 A CA 1.301 53.263 52.037 -0.126 0.000 0.827 157 A CB -0.561 18.398 19.000 -0.068 0.000 0.856 157 A HN 0.960 nan 8.150 nan 0.000 0.488 158 T N -1.533 112.898 114.554 -0.204 0.000 2.818 158 T HA 0.243 4.593 4.350 0.000 0.000 0.177 158 T C 0.962 175.553 174.700 -0.182 0.000 0.760 158 T CA 0.479 62.484 62.100 -0.158 0.000 1.490 158 T CB -0.117 68.675 68.868 -0.128 0.000 2.555 158 T HN 0.374 nan 8.240 nan 0.000 0.410 159 R N 0.139 120.525 120.500 -0.190 0.000 2.637 159 R HA 0.549 4.889 4.340 0.000 0.000 0.446 159 R C -0.948 175.326 176.300 -0.043 0.000 1.024 159 R CA -0.777 55.264 56.100 -0.098 0.000 1.080 159 R CB -0.875 29.383 30.300 -0.070 0.000 1.421 159 R HN 0.356 nan 8.270 nan 0.000 0.593 160 F N 0.309 120.171 119.950 -0.146 0.000 2.180 160 F HA -0.299 4.229 4.527 0.000 0.000 0.318 160 F C 0.013 175.711 175.800 -0.170 0.000 0.861 160 F CA 0.616 58.522 58.000 -0.157 0.000 0.913 160 F CB -0.264 38.555 39.000 -0.302 0.000 4.122 160 F HN 0.074 nan 8.300 nan 0.000 0.149 161 K N 0.607 121.048 120.400 0.068 0.000 2.372 161 K HA 0.367 4.687 4.320 0.000 0.000 0.251 161 K C 0.651 177.254 176.600 0.006 0.000 1.055 161 K CA -0.751 55.536 56.287 -0.001 0.000 0.879 161 K CB 1.493 33.989 32.500 -0.008 0.000 1.384 161 K HN 0.587 nan 8.250 nan 0.000 0.465 162 K N 0.842 121.233 120.400 -0.016 0.000 2.097 162 K HA -0.154 4.166 4.320 0.000 0.000 0.206 162 K C 1.222 177.824 176.600 0.003 0.000 1.049 162 K CA 1.569 57.849 56.287 -0.012 0.000 0.933 162 K CB 0.043 32.531 32.500 -0.020 0.000 0.717 162 K HN 0.326 nan 8.250 nan 0.000 0.442 163 N N 1.708 120.407 118.700 -0.002 0.000 2.061 163 N HA -0.184 4.556 4.740 0.000 0.000 0.193 163 N C 1.273 176.796 175.510 0.021 0.000 1.030 163 N CA 1.664 54.705 53.050 -0.015 0.000 0.856 163 N CB -0.485 37.982 38.487 -0.034 0.000 1.023 163 N HN 0.334 nan 8.380 nan 0.000 0.424 164 D N 0.799 121.256 120.400 0.096 0.000 2.149 164 D HA -0.103 4.537 4.640 0.000 0.000 0.198 164 D C 2.089 178.519 176.300 0.217 0.000 0.990 164 D CA 0.736 54.865 54.000 0.215 0.000 0.839 164 D CB -0.130 40.914 40.800 0.407 0.000 0.948 164 D HN 0.367 nan 8.370 nan 0.000 0.460 165 I N 1.081 121.744 120.570 0.155 0.000 2.406 165 I HA -0.167 4.003 4.170 0.000 0.000 0.249 165 I C 1.888 178.014 176.117 0.015 0.000 1.122 165 I CA 0.693 62.069 61.300 0.127 0.000 1.431 165 I CB -0.117 37.947 38.000 0.106 0.000 1.087 165 I HN -0.198 nan 8.210 nan 0.000 0.424 166 D N 1.222 121.620 120.400 -0.003 0.000 2.149 166 D HA -0.153 4.487 4.640 0.000 0.000 0.198 166 D C 2.247 178.506 176.300 -0.069 0.000 0.990 166 D CA 1.252 55.230 54.000 -0.036 0.000 0.839 166 D CB -0.016 40.765 40.800 -0.031 0.000 0.948 166 D HN 0.195 nan 8.370 nan 0.000 0.460 167 I N 1.327 121.860 120.570 -0.061 0.000 2.179 167 I HA -0.198 3.972 4.170 0.000 0.000 0.242 167 I C 2.521 178.509 176.117 -0.216 0.000 1.088 167 I CA 0.639 61.887 61.300 -0.087 0.000 1.357 167 I CB -1.256 36.728 38.000 -0.026 0.000 1.051 167 I HN -0.124 nan 8.210 nan 0.000 0.409 168 A N 0.853 123.514 122.820 -0.266 0.000 1.883 168 A HA -0.244 4.076 4.320 0.000 0.000 0.217 168 A C 2.367 179.621 177.584 -0.550 0.000 1.186 168 A CA 1.773 53.422 52.037 -0.646 0.000 0.624 168 A CB -0.592 17.985 19.000 -0.705 0.000 0.822 168 A HN 0.348 nan 8.150 nan 0.000 0.444 169 K N -0.414 119.805 120.400 -0.301 0.000 2.044 169 K HA -0.166 4.154 4.320 0.000 0.000 0.210 169 K C 2.297 178.787 176.600 -0.184 0.000 1.049 169 K CA 1.373 57.542 56.287 -0.197 0.000 0.927 169 K CB -0.374 32.061 32.500 -0.109 0.000 0.713 169 K HN 0.469 nan 8.250 nan 0.000 0.443 170 A N 1.287 123.996 122.820 -0.185 0.000 1.898 170 A HA -0.134 4.187 4.320 0.000 0.000 0.216 170 A C 2.107 179.537 177.584 -0.256 0.000 1.181 170 A CA 1.256 53.182 52.037 -0.185 0.000 0.620 170 A CB -0.556 18.356 19.000 -0.147 0.000 0.819 170 A HN 0.192 nan 8.150 nan 0.000 0.442 171 I N 0.685 121.058 120.570 -0.328 0.000 2.226 171 I HA -0.249 3.922 4.170 0.000 0.000 0.245 171 I C 2.873 178.902 176.117 -0.147 0.000 1.100 171 I CA 1.645 62.731 61.300 -0.356 0.000 1.374 171 I CB -0.353 37.338 38.000 -0.516 0.000 1.057 171 I HN 0.522 nan 8.210 nan 0.000 0.413 172 S N 0.767 116.404 115.700 -0.105 0.000 2.402 172 S HA -0.135 4.335 4.470 0.000 0.000 0.229 172 S C 2.035 176.626 174.600 -0.016 0.000 1.021 172 S CA 0.761 58.983 58.200 0.037 0.000 0.974 172 S CB -0.262 62.990 63.200 0.087 0.000 0.800 172 S HN 0.257 nan 8.310 nan 0.000 0.484 173 M N 2.022 121.578 119.600 -0.074 0.000 2.279 173 M HA 0.098 4.578 4.480 0.000 0.000 0.264 173 M C 2.012 178.271 176.300 -0.069 0.000 1.062 173 M CA 1.193 56.452 55.300 -0.067 0.000 1.099 173 M CB -1.264 31.282 32.600 -0.089 0.000 1.394 173 M HN 0.658 nan 8.290 nan 0.000 0.426 174 M N -1.478 118.060 119.600 -0.103 0.000 2.475 174 M HA 0.234 4.714 4.480 0.000 0.000 0.261 174 M C -0.124 176.192 176.300 0.026 0.000 1.177 174 M CA 0.103 55.354 55.300 -0.081 0.000 0.979 174 M CB 0.306 32.747 32.600 -0.265 0.000 1.482 174 M HN -0.094 nan 8.290 nan 0.000 0.484 175 K N -0.531 119.890 120.400 0.035 0.000 3.341 175 K HA -0.082 4.238 4.320 0.000 0.000 0.305 175 K C -0.695 175.973 176.600 0.113 0.000 1.270 175 K CA 0.913 57.242 56.287 0.070 0.000 0.897 175 K CB -1.773 30.771 32.500 0.074 0.000 1.264 175 K HN 0.507 nan 8.250 nan 0.000 0.468 176 K N 1.580 122.066 120.400 0.144 0.000 2.087 176 K HA 0.259 4.579 4.320 0.000 0.000 0.255 176 K C 0.580 177.309 176.600 0.216 0.000 0.988 176 K CA -0.467 55.965 56.287 0.241 0.000 0.915 176 K CB 0.929 33.667 32.500 0.397 0.000 1.043 176 K HN -0.015 nan 8.250 nan 0.000 0.457 177 E N 1.983 122.323 120.200 0.233 0.000 2.283 177 E HA 0.257 4.607 4.350 0.000 0.000 0.278 177 E C -0.393 176.273 176.600 0.111 0.000 1.027 177 E CA -0.227 56.181 56.400 0.013 0.000 0.843 177 E CB 0.564 30.288 29.700 0.041 0.000 1.062 177 E HN 0.352 nan 8.360 nan 0.000 0.401 178 F N 0.589 120.347 119.950 -0.319 0.000 2.613 178 F HA 0.657 5.184 4.527 0.000 0.000 0.314 178 F C -1.390 173.960 175.800 -0.750 0.000 1.075 178 F CA -1.224 56.610 58.000 -0.276 0.000 0.945 178 F CB 1.061 39.867 39.000 -0.323 0.000 1.310 178 F HN 0.169 nan 8.300 nan 0.000 0.467 179 Y N 1.097 121.406 120.300 0.016 0.000 2.421 179 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 179 Y C -1.331 174.620 175.900 0.086 0.000 0.996 179 Y CA -1.452 56.636 58.100 -0.020 0.000 1.046 179 Y CB 1.937 40.379 38.460 -0.031 0.000 1.226 179 Y HN 0.573 nan 8.280 nan 0.000 0.445 180 F N 2.849 123.093 119.950 0.491 0.000 2.390 180 F HA 0.505 5.032 4.527 0.000 0.000 0.361 180 F C -0.167 175.997 175.800 0.606 0.000 1.124 180 F CA -0.802 57.442 58.000 0.406 0.000 1.149 180 F CB 0.741 39.724 39.000 -0.028 0.000 1.160 180 F HN 0.084 nan 8.300 nan 0.000 0.501 181 V N 4.448 124.833 119.914 0.786 0.000 2.378 181 V HA 0.396 4.516 4.120 0.000 0.000 0.288 181 V C -0.271 176.099 176.094 0.461 0.000 1.016 181 V CA -0.863 61.764 62.300 0.545 0.000 0.840 181 V CB 1.527 33.465 31.823 0.190 0.000 0.994 181 V HN 0.511 nan 8.190 nan 0.000 0.431 182 R N 4.255 125.005 120.500 0.417 0.000 2.230 182 R HA 0.465 4.805 4.340 0.000 0.000 0.337 182 R C 0.318 176.705 176.300 0.145 0.000 1.063 182 R CA -0.161 56.052 56.100 0.188 0.000 0.935 182 R CB 0.351 30.793 30.300 0.237 0.000 1.121 182 R HN 0.856 nan 8.270 nan 0.000 0.486 183 T N 0.593 115.192 114.554 0.075 0.000 2.824 183 T HA 0.295 4.645 4.350 0.000 0.000 0.277 183 T C -0.095 174.647 174.700 0.069 0.000 0.975 183 T CA -0.760 61.398 62.100 0.097 0.000 0.966 183 T CB 0.560 69.474 68.868 0.077 0.000 1.054 183 T HN 0.654 nan 8.240 nan 0.000 0.533 184 K N -0.666 119.786 120.400 0.086 0.000 3.129 184 K HA -0.151 4.169 4.320 0.000 0.000 0.273 184 K C 0.939 177.583 176.600 0.073 0.000 1.123 184 K CA 0.441 56.766 56.287 0.064 0.000 0.800 184 K CB -2.192 30.324 32.500 0.026 0.000 1.238 184 K HN 0.451 nan 8.250 nan 0.000 0.492 185 V N 0.571 120.557 119.914 0.121 0.000 2.626 185 V HA -0.272 3.848 4.120 0.000 0.000 0.252 185 V C 2.249 178.415 176.094 0.120 0.000 1.067 185 V CA 2.391 64.749 62.300 0.097 0.000 1.081 185 V CB -0.526 31.346 31.823 0.082 0.000 0.686 185 V HN 0.592 nan 8.190 nan 0.000 0.468 186 D N -0.028 120.479 120.400 0.178 0.000 2.149 186 D HA -0.189 4.451 4.640 0.000 0.000 0.198 186 D C 1.955 178.295 176.300 0.067 0.000 0.990 186 D CA 1.606 55.690 54.000 0.140 0.000 0.839 186 D CB -0.472 40.377 40.800 0.081 0.000 0.948 186 D HN 0.349 nan 8.370 nan 0.000 0.460 187 S N -0.133 115.594 115.700 0.045 0.000 2.474 187 S HA -0.072 4.398 4.470 0.000 0.000 0.235 187 S C -0.138 174.472 174.600 0.017 0.000 0.997 187 S CA 0.626 58.839 58.200 0.022 0.000 0.949 187 S CB -0.428 62.779 63.200 0.012 0.000 0.766 187 S HN 0.321 nan 8.310 nan 0.000 0.517 188 D N 1.367 121.781 120.400 0.022 0.000 2.416 188 D HA 0.346 4.987 4.640 0.000 0.000 0.240 188 D C -0.080 176.228 176.300 0.014 0.000 1.250 188 D CA 0.328 54.334 54.000 0.010 0.000 0.967 188 D CB 0.137 40.937 40.800 0.000 0.000 1.059 188 D HN 0.261 nan 8.370 nan 0.000 0.512 203 E N -0.039 120.164 120.200 0.006 0.000 4.625 203 E HA -0.160 4.190 4.350 0.000 0.000 0.165 203 E C -0.228 176.368 176.600 -0.007 0.000 1.173 203 E CA 1.938 58.344 56.400 0.010 0.000 2.452 203 E CB -0.986 28.727 29.700 0.021 0.000 1.745 203 E HN 0.534 nan 8.360 nan 0.000 0.486 204 K N 1.867 122.261 120.400 -0.009 0.000 3.233 204 K HA 0.188 4.509 4.320 0.000 0.000 0.283 204 K C 1.063 177.646 176.600 -0.029 0.000 1.209 204 K CA 0.354 56.628 56.287 -0.021 0.000 1.197 204 K CB -0.549 31.944 32.500 -0.011 0.000 1.431 204 K HN 0.134 nan 8.250 nan 0.000 0.326 205 V N 0.622 120.514 119.914 -0.038 0.000 3.573 205 V HA -0.092 4.028 4.120 0.000 0.000 0.270 205 V C 1.918 177.981 176.094 -0.052 0.000 1.221 205 V CA 0.662 62.941 62.300 -0.036 0.000 1.163 205 V CB -0.478 31.326 31.823 -0.031 0.000 0.847 205 V HN 0.415 nan 8.190 nan 0.000 0.468 206 L N -0.654 120.523 121.223 -0.077 0.000 2.072 206 L HA -0.167 4.173 4.340 0.000 0.000 0.205 206 L C 2.550 179.393 176.870 -0.045 0.000 1.079 206 L CA 1.542 56.327 54.840 -0.093 0.000 0.752 206 L CB -0.541 41.434 42.059 -0.140 0.000 0.906 206 L HN 0.294 nan 8.230 nan 0.000 0.436 207 Q N -0.057 119.724 119.800 -0.033 0.000 2.291 207 Q HA -0.199 4.142 4.340 0.000 0.000 0.206 207 Q C 1.513 177.507 176.000 -0.011 0.000 0.976 207 Q CA 1.419 57.212 55.803 -0.017 0.000 0.875 207 Q CB -0.021 28.709 28.738 -0.013 0.000 0.927 207 Q HN 0.523 nan 8.270 nan 0.000 0.450 208 D N 0.351 120.742 120.400 -0.015 0.000 2.120 208 D HA -0.052 4.588 4.640 0.000 0.000 0.202 208 D C 1.630 177.925 176.300 -0.008 0.000 0.972 208 D CA 0.718 54.711 54.000 -0.012 0.000 0.837 208 D CB 0.016 40.807 40.800 -0.015 0.000 0.989 208 D HN 0.131 nan 8.370 nan 0.000 0.469 209 I N 0.436 121.000 120.570 -0.010 0.000 2.264 209 I HA -0.244 3.926 4.170 0.000 0.000 0.248 209 I C 2.398 178.531 176.117 0.027 0.000 1.111 209 I CA 0.951 62.252 61.300 0.001 0.000 1.382 209 I CB -0.076 37.920 38.000 -0.006 0.000 1.060 209 I HN -0.060 nan 8.210 nan 0.000 0.418 210 R N 0.628 121.144 120.500 0.025 0.000 2.115 210 R HA -0.146 4.194 4.340 0.000 0.000 0.226 210 R C 2.254 178.577 176.300 0.037 0.000 1.100 210 R CA 0.874 57.002 56.100 0.046 0.000 0.980 210 R CB -0.064 30.252 30.300 0.026 0.000 0.875 210 R HN 0.211 nan 8.270 nan 0.000 0.445 211 L N 1.215 122.447 121.223 0.015 0.000 2.056 211 L HA -0.115 4.225 4.340 0.000 0.000 0.207 211 L C 1.412 178.280 176.870 -0.003 0.000 1.078 211 L CA 1.794 56.638 54.840 0.007 0.000 0.749 211 L CB -0.569 41.489 42.059 -0.002 0.000 0.901 211 L HN 0.196 nan 8.230 nan 0.000 0.433 212 N N -0.788 117.906 118.700 -0.009 0.000 2.166 212 N HA -0.189 4.551 4.740 0.000 0.000 0.186 212 N C 1.873 177.346 175.510 -0.062 0.000 1.019 212 N CA 1.763 54.794 53.050 -0.032 0.000 0.856 212 N CB -0.617 37.853 38.487 -0.029 0.000 0.993 212 N HN 0.447 nan 8.380 nan 0.000 0.426 213 C N 0.430 119.715 119.300 -0.024 0.000 2.432 213 C HA -0.021 4.439 4.460 0.000 0.000 0.277 213 C C 2.929 177.783 174.990 -0.226 0.000 1.249 213 C CA 0.220 59.181 59.018 -0.096 0.000 1.725 213 C CB -0.976 26.854 27.740 0.149 0.000 2.028 213 C HN 0.209 nan 8.230 nan 0.000 0.477 214 V N 2.141 122.074 119.914 0.031 0.000 2.392 214 V HA -0.226 3.894 4.120 0.000 0.000 0.249 214 V C 2.199 178.310 176.094 0.028 0.000 1.059 214 V CA 2.037 64.416 62.300 0.133 0.000 1.051 214 V CB -0.732 31.142 31.823 0.086 0.000 0.658 214 V HN 0.550 nan 8.190 nan 0.000 0.455 215 N N 0.144 118.819 118.700 -0.041 0.000 2.120 215 N HA -0.132 4.608 4.740 0.000 0.000 0.188 215 N C 1.935 177.386 175.510 -0.099 0.000 1.024 215 N CA 1.937 54.957 53.050 -0.050 0.000 0.852 215 N CB -0.559 37.899 38.487 -0.049 0.000 1.003 215 N HN 0.479 nan 8.380 nan 0.000 0.424 216 T N 0.919 115.345 114.554 -0.213 0.000 2.684 216 T HA -0.067 4.283 4.350 0.000 0.000 0.267 216 T C 1.815 176.347 174.700 -0.281 0.000 1.036 216 T CA 1.045 62.968 62.100 -0.295 0.000 1.148 216 T CB -0.450 68.144 68.868 -0.458 0.000 0.863 216 T HN 0.213 nan 8.240 nan 0.000 0.436 217 F N 0.985 120.853 119.950 -0.136 0.000 2.146 217 F HA 0.006 4.533 4.527 0.000 0.000 0.298 217 F C 2.788 178.529 175.800 -0.098 0.000 1.096 217 F CA 0.871 58.772 58.000 -0.165 0.000 1.275 217 F CB -0.233 38.628 39.000 -0.231 0.000 1.008 217 F HN -0.043 nan 8.300 nan 0.000 0.480 218 R N 0.930 121.490 120.500 0.100 0.000 2.096 218 R HA -0.226 4.114 4.340 0.000 0.000 0.235 218 R C 2.096 178.405 176.300 0.016 0.000 1.127 218 R CA 1.875 58.004 56.100 0.047 0.000 0.968 218 R CB -0.303 30.014 30.300 0.028 0.000 0.861 218 R HN 0.278 nan 8.270 nan 0.000 0.440 219 E N 0.413 120.607 120.200 -0.009 0.000 2.204 219 E HA -0.149 4.201 4.350 0.000 0.000 0.195 219 E C 0.345 176.937 176.600 -0.013 0.000 0.990 219 E CA 1.555 57.943 56.400 -0.021 0.000 0.821 219 E CB 0.030 29.704 29.700 -0.044 0.000 0.750 219 E HN 0.374 nan 8.360 nan 0.000 0.477 220 N N -0.255 118.444 118.700 -0.002 0.000 2.279 220 N HA 0.227 4.968 4.740 0.000 0.000 0.226 220 N C -0.210 175.312 175.510 0.019 0.000 1.126 220 N CA 0.559 53.613 53.050 0.007 0.000 0.846 220 N CB 1.175 39.668 38.487 0.011 0.000 1.050 220 N HN 0.250 nan 8.380 nan 0.000 0.502 221 G N 0.607 109.417 108.800 0.017 0.000 2.295 221 G HA2 -0.267 3.694 3.960 0.000 0.000 0.287 221 G HA3 -0.267 3.694 3.960 0.000 0.000 0.287 221 G C -0.370 174.541 174.900 0.019 0.000 1.055 221 G CA 0.076 45.185 45.100 0.014 0.000 0.922 221 G HN 0.275 nan 8.290 nan 0.000 0.503 222 I N 0.359 120.949 120.570 0.033 0.000 2.608 222 I HA 0.761 4.931 4.170 0.000 0.000 0.295 222 I C 0.596 176.719 176.117 0.009 0.000 1.049 222 I CA -0.439 60.874 61.300 0.022 0.000 1.063 222 I CB 1.820 39.840 38.000 0.033 0.000 1.248 222 I HN 0.499 nan 8.210 nan 0.000 0.424 223 A N 4.598 127.411 122.820 -0.010 0.000 2.386 223 A HA 0.236 4.556 4.320 0.000 0.000 0.246 223 A C 0.261 177.812 177.584 -0.055 0.000 1.089 223 A CA -0.294 51.731 52.037 -0.019 0.000 0.790 223 A CB -0.004 18.987 19.000 -0.016 0.000 1.042 223 A HN 0.745 nan 8.150 nan 0.000 0.497 224 E N 1.383 121.554 120.200 -0.048 0.000 2.498 224 E HA 0.131 4.481 4.350 0.000 0.000 0.252 224 E C -1.978 174.538 176.600 -0.139 0.000 1.025 224 E CA -0.983 55.369 56.400 -0.080 0.000 0.938 224 E CB 0.227 29.902 29.700 -0.042 0.000 0.947 224 E HN 0.430 nan 8.360 nan 0.000 0.478 225 P HA 0.390 nan 4.420 nan 0.000 0.290 225 P C -2.690 174.500 177.300 -0.183 0.000 1.283 225 P CA -1.938 61.020 63.100 -0.237 0.000 0.869 225 P CB 1.292 32.744 31.700 -0.414 0.000 1.100 226 P HA 0.362 nan 4.420 nan 0.000 0.272 226 P C -0.516 176.687 177.300 -0.161 0.000 1.230 226 P CA 0.032 63.026 63.100 -0.177 0.000 0.788 226 P CB 0.933 32.519 31.700 -0.191 0.000 0.949 227 I N 0.657 121.039 120.570 -0.312 0.000 2.722 227 I HA 0.346 4.516 4.170 0.000 0.000 0.295 227 I C -0.761 175.157 176.117 -0.332 0.000 1.161 227 I CA -0.768 60.476 61.300 -0.093 0.000 1.032 227 I CB 1.885 39.945 38.000 0.100 0.000 1.244 227 I HN 0.120 nan 8.210 nan 0.000 0.421 228 F N 5.580 125.691 119.950 0.269 0.000 2.427 228 F HA 0.524 5.052 4.527 0.000 0.000 0.348 228 F C -0.273 175.678 175.800 0.253 0.000 1.125 228 F CA -0.624 57.514 58.000 0.230 0.000 0.989 228 F CB 1.124 40.250 39.000 0.210 0.000 1.165 228 F HN 0.021 nan 8.300 nan 0.000 0.442 229 L N 4.949 126.374 121.223 0.337 0.000 2.312 229 L HA 0.597 4.937 4.340 0.000 0.000 0.281 229 L C -0.391 176.705 176.870 0.377 0.000 1.070 229 L CA -0.527 54.485 54.840 0.286 0.000 0.805 229 L CB 1.054 43.200 42.059 0.145 0.000 1.174 229 L HN 0.544 nan 8.230 nan 0.000 0.434 230 L N 1.795 123.231 121.223 0.355 0.000 2.333 230 L HA 0.591 4.931 4.340 0.000 0.000 0.263 230 L C -0.173 176.907 176.870 0.350 0.000 1.014 230 L CA -0.475 54.598 54.840 0.388 0.000 0.820 230 L CB 2.208 44.473 42.059 0.342 0.000 1.352 230 L HN 0.578 nan 8.230 nan 0.000 0.421 231 S N -0.248 115.620 115.700 0.280 0.000 2.568 231 S HA 0.441 4.912 4.470 0.000 0.000 0.302 231 S C 0.047 174.670 174.600 0.039 0.000 1.082 231 S CA -0.640 57.657 58.200 0.163 0.000 1.009 231 S CB 1.532 64.749 63.200 0.027 0.000 1.069 231 S HN 0.667 nan 8.310 nan 0.000 0.500 232 N N 2.264 120.971 118.700 0.012 0.000 2.428 232 N HA 0.105 4.845 4.740 0.000 0.000 0.181 232 N C 1.327 176.791 175.510 -0.077 0.000 1.028 232 N CA 0.607 53.643 53.050 -0.024 0.000 0.877 232 N CB -0.159 38.324 38.487 -0.006 0.000 1.064 232 N HN 0.575 nan 8.380 nan 0.000 0.434 233 K N 1.163 121.510 120.400 -0.088 0.000 2.002 233 K HA -0.099 4.221 4.320 0.000 0.000 0.209 233 K C 0.117 176.605 176.600 -0.186 0.000 1.048 233 K CA 1.357 57.573 56.287 -0.117 0.000 0.930 233 K CB -0.216 32.219 32.500 -0.109 0.000 0.714 233 K HN 0.338 nan 8.250 nan 0.000 0.438 234 N N -0.104 118.418 118.700 -0.297 0.000 3.112 234 N HA 0.110 4.850 4.740 0.000 0.000 0.270 234 N C 0.427 175.762 175.510 -0.293 0.000 1.385 234 N CA -0.243 52.530 53.050 -0.462 0.000 0.986 234 N CB 1.185 38.929 38.487 -1.238 0.000 1.261 234 N HN -0.246 nan 8.380 nan 0.000 0.495 235 V N -0.214 119.578 119.914 -0.204 0.000 2.380 235 V HA -0.339 3.781 4.120 0.000 0.000 0.251 235 V C 2.088 177.972 176.094 -0.349 0.000 1.063 235 V CA 1.774 63.939 62.300 -0.225 0.000 1.055 235 V CB -0.837 30.820 31.823 -0.276 0.000 0.657 235 V HN 0.971 nan 8.190 nan 0.000 0.455 236 C N -1.068 118.041 119.300 -0.318 0.000 2.509 236 C HA 0.247 4.708 4.460 0.000 0.000 0.301 236 C C 0.911 175.887 174.990 -0.023 0.000 1.317 236 C CA -0.862 57.935 59.018 -0.368 0.000 1.667 236 C CB -2.341 25.256 27.740 -0.238 0.000 1.717 236 C HN 0.534 nan 8.230 nan 0.000 0.595 237 H N -1.708 117.231 119.070 -0.219 0.000 2.525 237 H HA 0.591 5.147 4.556 0.000 0.000 0.340 237 H C 0.435 175.661 175.328 -0.170 0.000 1.168 237 H CA -0.005 55.847 56.048 -0.328 0.000 1.247 237 H CB 0.392 29.693 29.762 -0.770 0.000 1.568 237 H HN 0.395 nan 8.280 nan 0.000 0.536 238 Y N -0.806 119.623 120.300 0.215 0.000 2.877 238 Y HA -0.410 4.140 4.550 0.000 0.000 0.467 238 Y C 1.058 177.078 175.900 0.200 0.000 1.186 238 Y CA 0.500 58.713 58.100 0.188 0.000 2.562 238 Y CB -0.949 37.630 38.460 0.198 0.000 1.217 238 Y HN 0.546 nan 8.280 nan 0.000 0.628 239 D N 0.777 121.450 120.400 0.455 0.000 2.328 239 D HA 0.050 4.691 4.640 0.000 0.000 0.221 239 D C 1.203 177.718 176.300 0.359 0.000 1.072 239 D CA 0.476 54.704 54.000 0.380 0.000 0.850 239 D CB -0.388 40.664 40.800 0.420 0.000 0.922 239 D HN 0.262 nan 8.370 nan 0.000 0.516 240 F N 2.487 122.563 119.950 0.210 0.000 2.069 240 F HA -0.107 4.420 4.527 0.000 0.000 0.298 240 F C -0.993 174.854 175.800 0.079 0.000 1.113 240 F CA 1.209 59.290 58.000 0.135 0.000 1.214 240 F CB -1.148 37.905 39.000 0.088 0.000 0.978 240 F HN -0.028 nan 8.300 nan 0.000 0.474 241 P HA -0.220 nan 4.420 nan 0.000 0.213 241 P C 2.037 179.269 177.300 -0.113 0.000 1.170 241 P CA 2.920 65.972 63.100 -0.079 0.000 0.902 241 P CB -0.398 31.339 31.700 0.060 0.000 0.789 242 V N -2.687 117.242 119.914 0.025 0.000 2.626 242 V HA -0.167 3.953 4.120 0.000 0.000 0.252 242 V C 2.154 178.267 176.094 0.031 0.000 1.067 242 V CA 1.470 63.815 62.300 0.074 0.000 1.081 242 V CB -1.805 30.128 31.823 0.183 0.000 0.686 242 V HN -0.029 nan 8.190 nan 0.000 0.468 243 L N -0.301 120.885 121.223 -0.061 0.000 2.027 243 L HA 0.017 4.357 4.340 0.000 0.000 0.206 243 L C 2.396 179.000 176.870 -0.444 0.000 1.074 243 L CA 2.342 56.915 54.840 -0.446 0.000 0.745 243 L CB -0.749 41.042 42.059 -0.446 0.000 0.898 243 L HN 0.258 nan 8.230 nan 0.000 0.433 244 M N -0.120 119.205 119.600 -0.458 0.000 2.108 244 M HA -0.217 4.263 4.480 0.000 0.000 0.261 244 M C 1.881 178.011 176.300 -0.283 0.000 1.066 244 M CA 1.637 56.670 55.300 -0.444 0.000 1.107 244 M CB -0.850 31.372 32.600 -0.630 0.000 1.356 244 M HN 0.298 nan 8.290 nan 0.000 0.406 245 D N -0.679 119.596 120.400 -0.209 0.000 2.144 245 D HA -0.130 4.510 4.640 0.000 0.000 0.200 245 D C 2.049 178.294 176.300 -0.092 0.000 0.978 245 D CA 0.877 54.810 54.000 -0.111 0.000 0.833 245 D CB -0.072 40.700 40.800 -0.046 0.000 0.961 245 D HN 0.209 nan 8.370 nan 0.000 0.470 246 K N 0.706 121.029 120.400 -0.129 0.000 2.025 246 K HA -0.024 4.296 4.320 0.000 0.000 0.207 246 K C 2.418 178.877 176.600 -0.235 0.000 1.049 246 K CA 0.307 56.526 56.287 -0.114 0.000 0.933 246 K CB -0.629 31.830 32.500 -0.069 0.000 0.714 246 K HN 0.225 nan 8.250 nan 0.000 0.438 247 L N 0.381 121.331 121.223 -0.455 0.000 1.990 247 L HA -0.241 4.099 4.340 0.000 0.000 0.213 247 L C 2.450 179.179 176.870 -0.235 0.000 1.072 247 L CA 1.138 55.625 54.840 -0.589 0.000 0.755 247 L CB -0.604 41.147 42.059 -0.514 0.000 0.889 247 L HN 0.048 nan 8.230 nan 0.000 0.432 248 I N -0.549 119.995 120.570 -0.043 0.000 2.226 248 I HA -0.282 3.888 4.170 0.000 0.000 0.245 248 I C 2.863 179.014 176.117 0.058 0.000 1.100 248 I CA 1.376 62.723 61.300 0.079 0.000 1.374 248 I CB -0.518 37.519 38.000 0.061 0.000 1.057 248 I HN 0.153 nan 8.210 nan 0.000 0.413 249 S N 0.212 115.926 115.700 0.023 0.000 2.353 249 S HA -0.224 4.247 4.470 0.000 0.000 0.222 249 S C 1.740 176.356 174.600 0.027 0.000 1.035 249 S CA 1.926 60.151 58.200 0.041 0.000 1.025 249 S CB -0.348 62.872 63.200 0.034 0.000 0.902 249 S HN 0.432 nan 8.310 nan 0.000 0.440 250 D N 0.541 120.941 120.400 0.000 0.000 2.312 250 D HA 0.071 4.711 4.640 0.000 0.000 0.211 250 D C 0.458 176.763 176.300 0.008 0.000 0.964 250 D CA 0.116 54.124 54.000 0.013 0.000 0.877 250 D CB -0.364 40.463 40.800 0.045 0.000 0.924 250 D HN 0.266 nan 8.370 nan 0.000 0.515 251 L N 1.187 122.403 121.223 -0.013 0.000 2.467 251 L HA 0.193 4.533 4.340 0.000 0.000 0.270 251 L C -2.050 174.812 176.870 -0.013 0.000 1.205 251 L CA -1.533 53.302 54.840 -0.009 0.000 0.828 251 L CB 0.059 42.112 42.059 -0.009 0.000 1.101 251 L HN -0.234 nan 8.230 nan 0.000 0.479 252 P HA 0.096 nan 4.420 nan 0.000 0.265 252 P C 1.095 178.343 177.300 -0.087 0.000 1.193 252 P CA 0.105 63.167 63.100 -0.064 0.000 0.765 252 P CB 0.469 32.081 31.700 -0.147 0.000 0.823 253 I N 2.377 122.962 120.570 0.026 0.000 2.143 253 I HA -0.351 3.819 4.170 0.000 0.000 0.245 253 I C 2.119 178.277 176.117 0.068 0.000 1.068 253 I CA 2.012 63.343 61.300 0.052 0.000 1.326 253 I CB -0.730 37.311 38.000 0.068 0.000 1.028 253 I HN 0.534 nan 8.210 nan 0.000 0.412 254 Y N 1.112 121.446 120.300 0.057 0.000 2.483 254 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 254 Y C 2.040 178.005 175.900 0.108 0.000 1.143 254 Y CA 0.861 58.999 58.100 0.064 0.000 1.289 254 Y CB -0.704 37.780 38.460 0.041 0.000 0.983 254 Y HN 0.013 nan 8.280 nan 0.000 0.556 255 K N 0.497 120.642 120.400 -0.425 0.000 2.356 255 K HA 0.088 4.408 4.320 0.000 0.000 0.195 255 K C 1.928 178.567 176.600 0.065 0.000 1.037 255 K CA 0.261 56.399 56.287 -0.248 0.000 1.014 255 K CB 0.044 32.305 32.500 -0.399 0.000 0.815 255 K HN 0.387 nan 8.250 nan 0.000 0.507 256 R N 0.444 121.028 120.500 0.140 0.000 2.083 256 R HA -0.183 4.157 4.340 0.000 0.000 0.237 256 R C 2.368 178.929 176.300 0.434 0.000 1.137 256 R CA 1.538 57.832 56.100 0.322 0.000 0.951 256 R CB -0.629 29.913 30.300 0.402 0.000 0.851 256 R HN 0.330 nan 8.270 nan 0.000 0.434 257 H N 1.422 120.705 119.070 0.354 0.000 2.289 257 H HA -0.133 4.423 4.556 0.000 0.000 0.296 257 H C 1.412 176.891 175.328 0.251 0.000 1.091 257 H CA 2.153 58.434 56.048 0.388 0.000 1.274 257 H CB -0.229 29.695 29.762 0.271 0.000 1.364 257 H HN 0.318 nan 8.280 nan 0.000 0.490 258 N N -0.844 118.083 118.700 0.380 0.000 2.223 258 N HA -0.143 4.597 4.740 0.000 0.000 0.185 258 N C 1.772 177.375 175.510 0.156 0.000 1.016 258 N CA 0.825 54.033 53.050 0.263 0.000 0.863 258 N CB -0.119 38.526 38.487 0.263 0.000 0.983 258 N HN 0.182 nan 8.380 nan 0.000 0.429 259 F N 1.514 121.466 119.950 0.005 0.000 2.187 259 F HA 0.053 4.580 4.527 0.000 0.000 0.295 259 F C 2.301 178.031 175.800 -0.117 0.000 1.091 259 F CA 0.667 58.644 58.000 -0.039 0.000 1.308 259 F CB -0.373 38.635 39.000 0.013 0.000 1.030 259 F HN -0.118 nan 8.300 nan 0.000 0.487 260 M N 0.248 119.711 119.600 -0.227 0.000 2.073 260 M HA -0.186 4.294 4.480 0.000 0.000 0.258 260 M C 1.998 177.997 176.300 -0.502 0.000 1.070 260 M CA 1.859 56.855 55.300 -0.506 0.000 1.103 260 M CB -1.024 31.153 32.600 -0.704 0.000 1.321 260 M HN -0.015 nan 8.290 nan 0.000 0.405 261 V N 0.130 119.797 119.914 -0.413 0.000 2.688 261 V HA -0.222 3.898 4.120 0.000 0.000 0.256 261 V C 2.403 178.253 176.094 -0.407 0.000 1.084 261 V CA 1.909 63.960 62.300 -0.415 0.000 1.103 261 V CB -1.149 30.490 31.823 -0.306 0.000 0.688 261 V HN 0.813 nan 8.190 nan 0.000 0.480 262 S N -1.164 114.296 115.700 -0.400 0.000 2.528 262 S HA 0.156 4.626 4.470 0.000 0.000 0.219 262 S C 0.771 175.188 174.600 -0.304 0.000 0.985 262 S CA -0.097 57.812 58.200 -0.485 0.000 0.914 262 S CB -0.379 62.568 63.200 -0.421 0.000 0.776 262 S HN 0.451 nan 8.310 nan 0.000 0.526 263 L N 2.814 123.808 121.223 -0.381 0.000 2.473 263 L HA 0.300 4.640 4.340 0.000 0.000 0.268 263 L C -2.029 174.758 176.870 -0.138 0.000 1.215 263 L CA -1.885 52.786 54.840 -0.281 0.000 0.823 263 L CB -0.135 41.694 42.059 -0.384 0.000 1.099 263 L HN 0.136 nan 8.230 nan 0.000 0.483 264 P HA 0.022 nan 4.420 nan 0.000 0.276 264 P C -1.123 176.158 177.300 -0.033 0.000 1.235 264 P CA -0.320 62.759 63.100 -0.035 0.000 0.772 264 P CB 0.430 32.103 31.700 -0.046 0.000 0.871 265 N N 3.791 122.459 118.700 -0.054 0.000 3.178 265 N HA 0.078 4.818 4.740 0.000 0.000 0.300 265 N C 0.987 176.490 175.510 -0.011 0.000 1.242 265 N CA 0.118 53.152 53.050 -0.028 0.000 1.192 265 N CB -0.215 38.265 38.487 -0.011 0.000 1.463 265 N HN 0.550 nan 8.380 nan 0.000 0.539 266 I N -2.540 118.025 120.570 -0.009 0.000 4.081 266 I HA 0.198 4.368 4.170 0.000 0.000 0.333 266 I C 0.015 176.130 176.117 -0.002 0.000 1.413 266 I CA -0.241 61.038 61.300 -0.035 0.000 1.110 266 I CB 0.484 38.403 38.000 -0.134 0.000 1.082 266 I HN -0.075 nan 8.210 nan 0.000 0.402 267 T N -3.985 110.594 114.554 0.041 0.000 2.894 267 T HA 0.330 4.680 4.350 0.000 0.000 0.309 267 T C -0.011 174.713 174.700 0.040 0.000 1.208 267 T CA -0.576 61.551 62.100 0.045 0.000 1.016 267 T CB 2.292 71.214 68.868 0.091 0.000 1.192 267 T HN -0.049 nan 8.240 nan 0.000 0.491 268 D N 1.168 121.586 120.400 0.029 0.000 2.264 268 D HA -0.033 4.608 4.640 0.000 0.000 0.208 268 D C 1.907 178.225 176.300 0.030 0.000 0.966 268 D CA 0.980 54.999 54.000 0.030 0.000 0.864 268 D CB 0.082 40.893 40.800 0.019 0.000 0.933 268 D HN 0.556 nan 8.370 nan 0.000 0.499 269 S N -0.019 115.695 115.700 0.024 0.000 2.371 269 S HA -0.075 4.395 4.470 0.000 0.000 0.224 269 S C 2.345 176.941 174.600 -0.007 0.000 1.029 269 S CA 0.369 58.577 58.200 0.013 0.000 0.978 269 S CB -0.107 63.099 63.200 0.010 0.000 0.833 269 S HN 0.084 nan 8.310 nan 0.000 0.466 270 V N 2.306 122.214 119.914 -0.009 0.000 2.358 270 V HA -0.144 3.976 4.120 0.000 0.000 0.246 270 V C 2.089 178.150 176.094 -0.054 0.000 1.047 270 V CA 1.453 63.715 62.300 -0.064 0.000 1.035 270 V CB -0.655 31.147 31.823 -0.036 0.000 0.658 270 V HN 0.434 nan 8.190 nan 0.000 0.452 271 I N 0.045 120.629 120.570 0.023 0.000 2.163 271 I HA -0.254 3.916 4.170 0.000 0.000 0.243 271 I C 2.626 178.846 176.117 0.172 0.000 1.085 271 I CA 1.899 63.278 61.300 0.132 0.000 1.347 271 I CB -0.365 37.733 38.000 0.163 0.000 1.044 271 I HN 0.338 nan 8.210 nan 0.000 0.408 272 E N 1.403 121.658 120.200 0.091 0.000 2.150 272 E HA -0.243 4.107 4.350 0.000 0.000 0.193 272 E C 2.051 178.703 176.600 0.088 0.000 0.985 272 E CA 1.414 57.866 56.400 0.087 0.000 0.814 272 E CB -0.121 29.612 29.700 0.055 0.000 0.752 272 E HN 0.258 nan 8.360 nan 0.000 0.466 273 K N 0.200 120.615 120.400 0.024 0.000 2.097 273 K HA -0.115 4.205 4.320 0.000 0.000 0.205 273 K C 1.913 178.460 176.600 -0.089 0.000 1.050 273 K CA 1.221 57.494 56.287 -0.024 0.000 0.938 273 K CB 0.047 32.465 32.500 -0.138 0.000 0.718 273 K HN -0.014 nan 8.250 nan 0.000 0.442 274 K N 0.294 120.622 120.400 -0.121 0.000 2.057 274 K HA -0.169 4.152 4.320 0.000 0.000 0.207 274 K C 2.285 178.949 176.600 0.107 0.000 1.049 274 K CA 1.294 57.482 56.287 -0.164 0.000 0.931 274 K CB -0.148 32.141 32.500 -0.350 0.000 0.714 274 K HN 0.159 nan 8.250 nan 0.000 0.440 275 R N 1.709 122.362 120.500 0.254 0.000 2.073 275 R HA -0.191 4.150 4.340 0.000 0.000 0.234 275 R C 2.048 178.488 176.300 0.234 0.000 1.134 275 R CA 1.685 57.944 56.100 0.264 0.000 0.952 275 R CB -0.120 30.286 30.300 0.176 0.000 0.850 275 R HN 0.262 nan 8.270 nan 0.000 0.433 276 Q N -0.574 119.371 119.800 0.242 0.000 2.112 276 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 276 Q C 2.010 178.098 176.000 0.146 0.000 0.987 276 Q CA 1.886 57.841 55.803 0.252 0.000 0.858 276 Q CB -0.171 28.772 28.738 0.342 0.000 0.905 276 Q HN 0.309 nan 8.270 nan 0.000 0.420 277 F N 0.440 120.359 119.950 -0.053 0.000 2.113 277 F HA -0.144 4.384 4.527 0.000 0.000 0.297 277 F C 2.046 177.919 175.800 0.122 0.000 1.103 277 F CA 0.919 58.906 58.000 -0.022 0.000 1.248 277 F CB -0.477 38.505 39.000 -0.030 0.000 0.999 277 F HN 0.028 nan 8.300 nan 0.000 0.475 278 L N -0.535 120.886 121.223 0.330 0.000 2.141 278 L HA -0.201 4.140 4.340 0.000 0.000 0.209 278 L C 2.265 179.298 176.870 0.273 0.000 1.094 278 L CA 1.215 56.247 54.840 0.320 0.000 0.763 278 L CB -0.648 41.532 42.059 0.201 0.000 0.908 278 L HN 0.097 nan 8.230 nan 0.000 0.437 279 K N -0.099 120.472 120.400 0.285 0.000 2.057 279 K HA -0.183 4.137 4.320 0.000 0.000 0.206 279 K C 2.170 179.026 176.600 0.427 0.000 1.050 279 K CA 1.223 57.778 56.287 0.448 0.000 0.935 279 K CB -0.096 32.714 32.500 0.516 0.000 0.715 279 K HN 0.370 nan 8.250 nan 0.000 0.439 280 Q N 0.236 120.181 119.800 0.241 0.000 2.084 280 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 280 Q C 2.230 178.407 176.000 0.295 0.000 0.978 280 Q CA 1.269 57.195 55.803 0.206 0.000 0.844 280 Q CB -0.086 28.645 28.738 -0.013 0.000 0.898 280 Q HN 0.233 nan 8.270 nan 0.000 0.426 281 R N 0.688 121.342 120.500 0.257 0.000 2.092 281 R HA -0.110 4.230 4.340 0.000 0.000 0.231 281 R C 2.121 178.535 176.300 0.191 0.000 1.119 281 R CA 0.984 57.213 56.100 0.215 0.000 0.970 281 R CB -0.114 30.315 30.300 0.214 0.000 0.864 281 R HN 0.245 nan 8.270 nan 0.000 0.440 282 I N -0.303 120.370 120.570 0.172 0.000 2.179 282 I HA -0.320 3.850 4.170 0.000 0.000 0.242 282 I C 2.363 178.504 176.117 0.040 0.000 1.088 282 I CA 1.257 62.581 61.300 0.042 0.000 1.357 282 I CB -0.526 37.282 38.000 -0.320 0.000 1.051 282 I HN 0.446 nan 8.210 nan 0.000 0.409 283 W N 1.909 123.176 121.300 -0.056 0.000 2.317 283 W HA -0.252 4.409 4.660 0.000 0.000 0.318 283 W C 2.305 178.878 176.519 0.090 0.000 1.227 283 W CA 1.541 58.836 57.345 -0.083 0.000 1.269 283 W CB -0.259 28.920 29.460 -0.468 0.000 1.155 283 W HN 0.103 nan 8.180 nan 0.000 0.484 284 L N 0.215 121.622 121.223 0.307 0.000 2.042 284 L HA -0.256 4.084 4.340 0.000 0.000 0.210 284 L C 2.554 179.458 176.870 0.057 0.000 1.076 284 L CA 1.838 56.830 54.840 0.254 0.000 0.749 284 L CB -1.111 41.104 42.059 0.260 0.000 0.893 284 L HN 0.038 nan 8.230 nan 0.000 0.432 285 E N 0.117 120.302 120.200 -0.026 0.000 2.077 285 E HA -0.184 4.166 4.350 0.000 0.000 0.193 285 E C 2.172 178.429 176.600 -0.572 0.000 0.989 285 E CA 1.081 57.403 56.400 -0.130 0.000 0.800 285 E CB -0.136 29.587 29.700 0.037 0.000 0.746 285 E HN 0.492 nan 8.360 nan 0.000 0.452 286 G N 0.070 108.266 108.800 -1.007 0.000 2.418 286 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 286 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 286 G C 1.254 175.664 174.900 -0.817 0.000 1.158 286 G CA 0.554 44.664 45.100 -1.649 0.000 0.771 286 G HN 0.206 nan 8.290 nan 0.000 0.545 287 F N 1.686 121.276 119.950 -0.600 0.000 2.146 287 F HA 0.110 4.637 4.527 0.000 0.000 0.298 287 F C 3.028 178.642 175.800 -0.311 0.000 1.096 287 F CA 0.925 58.664 58.000 -0.435 0.000 1.275 287 F CB -0.343 38.409 39.000 -0.414 0.000 1.008 287 F HN 0.233 nan 8.300 nan 0.000 0.480 288 A N -0.062 122.710 122.820 -0.081 0.000 1.908 288 A HA -0.132 4.188 4.320 0.000 0.000 0.218 288 A C 2.315 179.855 177.584 -0.073 0.000 1.181 288 A CA 1.764 53.761 52.037 -0.067 0.000 0.627 288 A CB -1.316 17.661 19.000 -0.037 0.000 0.818 288 A HN 0.296 nan 8.150 nan 0.000 0.445 289 A N -1.410 121.353 122.820 -0.096 0.000 2.172 289 A HA 0.255 4.575 4.320 0.000 0.000 0.216 289 A C 0.039 177.601 177.584 -0.037 0.000 1.154 289 A CA 0.853 52.888 52.037 -0.003 0.000 0.701 289 A CB -0.291 18.816 19.000 0.178 0.000 0.789 289 A HN 0.542 nan 8.150 nan 0.000 0.465 290 D N -2.046 118.278 120.400 -0.127 0.000 10.338 290 D HA -0.097 4.544 4.640 0.000 0.000 0.295 290 D C -0.529 175.664 176.300 -0.179 0.000 2.959 290 D CA 0.427 54.344 54.000 -0.139 0.000 2.744 290 D CB -0.807 39.954 40.800 -0.064 0.000 1.128 290 D HN 0.261 nan 8.370 nan 0.000 0.860 291 L N 0.398 121.469 121.223 -0.254 0.000 2.475 291 L HA 0.675 5.015 4.340 0.000 0.000 0.253 291 L C 1.172 178.002 176.870 -0.068 0.000 1.198 291 L CA -0.683 54.018 54.840 -0.232 0.000 0.814 291 L CB 0.783 42.640 42.059 -0.337 0.000 1.134 291 L HN 0.439 nan 8.230 nan 0.000 0.478 292 V N -2.455 117.475 119.914 0.027 0.000 3.167 292 V HA 0.485 4.605 4.120 0.000 0.000 0.310 292 V C -0.417 175.789 176.094 0.186 0.000 1.207 292 V CA -0.868 61.482 62.300 0.084 0.000 1.059 292 V CB 2.136 34.014 31.823 0.092 0.000 1.079 292 V HN 0.720 nan 8.190 nan 0.000 0.446 293 N N 0.314 119.112 118.700 0.165 0.000 2.235 293 N HA 0.424 5.164 4.740 0.000 0.000 0.231 293 N C -0.453 175.174 175.510 0.195 0.000 1.177 293 N CA 0.184 53.376 53.050 0.237 0.000 0.874 293 N CB 0.816 39.371 38.487 0.115 0.000 1.097 293 N HN 0.677 nan 8.380 nan 0.000 0.518 294 I N 1.434 122.014 120.570 0.015 0.000 2.474 294 I HA 0.345 4.515 4.170 0.000 0.000 0.294 294 I C 0.079 175.745 176.117 -0.752 0.000 1.005 294 I CA -1.412 59.744 61.300 -0.241 0.000 1.113 294 I CB 1.391 39.311 38.000 -0.133 0.000 1.289 294 I HN -0.178 nan 8.210 nan 0.000 0.436 295 I N 4.439 124.438 120.570 -0.952 0.000 2.815 295 I HA 0.125 4.295 4.170 0.000 0.000 0.291 295 I C -1.806 173.985 176.117 -0.543 0.000 1.209 295 I CA -1.084 59.515 61.300 -1.168 0.000 1.431 295 I CB -0.624 36.991 38.000 -0.641 0.000 1.351 295 I HN 0.404 nan 8.210 nan 0.000 0.585 296 P HA -0.263 nan 4.420 nan 0.000 0.214 296 P C 0.218 177.484 177.300 -0.058 0.000 1.164 296 P CA 2.537 65.585 63.100 -0.087 0.000 0.942 296 P CB -0.355 31.335 31.700 -0.016 0.000 0.791 297 S N -1.059 114.613 115.700 -0.047 0.000 4.536 297 S HA -0.238 4.232 4.470 0.000 0.000 0.236 297 S C 0.039 174.631 174.600 -0.014 0.000 0.535 297 S CA -0.108 58.075 58.200 -0.028 0.000 1.258 297 S CB -1.782 61.394 63.200 -0.039 0.000 2.224 297 S HN 0.249 nan 8.310 nan 0.000 0.323 298 L N 4.651 125.869 121.223 -0.007 0.000 2.395 298 L HA 0.171 4.511 4.340 0.000 0.000 0.268 298 L C 1.833 178.713 176.870 0.016 0.000 1.223 298 L CA 0.334 55.173 54.840 -0.001 0.000 1.093 298 L CB -0.166 41.881 42.059 -0.020 0.000 1.349 298 L HN 1.063 nan 8.230 nan 0.000 0.427 299 T N 0.657 115.240 114.554 0.047 0.000 3.043 299 T HA 0.034 4.384 4.350 0.000 0.000 0.263 299 T C 0.141 174.947 174.700 0.176 0.000 1.094 299 T CA 0.184 62.331 62.100 0.077 0.000 1.127 299 T CB 0.080 68.984 68.868 0.061 0.000 0.905 299 T HN 0.248 nan 8.240 nan 0.000 0.490 300 F N 0.594 120.534 119.950 -0.017 0.000 2.588 300 F HA 0.655 5.182 4.527 0.000 0.000 0.314 300 F C -2.151 173.644 175.800 -0.009 0.000 1.134 300 F CA -2.343 55.649 58.000 -0.012 0.000 0.961 300 F CB 2.041 41.033 39.000 -0.012 0.000 1.239 300 F HN -0.032 nan 8.300 nan 0.000 0.448 301 L N 7.150 127.955 121.223 -0.697 0.000 2.377 301 L HA 0.557 4.898 4.340 0.000 0.000 0.270 301 L C -1.327 175.115 176.870 -0.713 0.000 0.991 301 L CA -0.385 54.141 54.840 -0.523 0.000 0.851 301 L CB 1.197 43.107 42.059 -0.249 0.000 1.218 301 L HN 0.620 nan 8.230 nan 0.000 0.420 302 L N 4.485 125.372 121.223 -0.561 0.000 2.525 302 L HA 0.030 4.370 4.340 0.000 0.000 0.278 302 L C 1.295 178.030 176.870 -0.226 0.000 1.218 302 L CA -0.015 54.604 54.840 -0.369 0.000 0.878 302 L CB 0.270 42.238 42.059 -0.152 0.000 1.127 302 L HN 0.661 nan 8.230 nan 0.000 0.492 303 D N 0.718 121.019 120.400 -0.166 0.000 2.228 303 D HA -0.183 4.457 4.640 0.000 0.000 0.203 303 D C 2.082 178.331 176.300 -0.085 0.000 0.988 303 D CA 1.494 55.432 54.000 -0.103 0.000 0.864 303 D CB 0.312 41.075 40.800 -0.062 0.000 0.928 303 D HN 0.645 nan 8.370 nan 0.000 0.469 304 S N 0.124 115.777 115.700 -0.078 0.000 2.353 304 S HA -0.179 4.291 4.470 0.000 0.000 0.222 304 S C 1.460 176.015 174.600 -0.074 0.000 1.035 304 S CA 1.722 59.884 58.200 -0.063 0.000 1.025 304 S CB -0.157 63.014 63.200 -0.048 0.000 0.902 304 S HN 0.207 nan 8.310 nan 0.000 0.440 305 D N 0.950 121.297 120.400 -0.089 0.000 2.269 305 D HA -0.003 4.638 4.640 0.000 0.000 0.208 305 D C 2.005 178.267 176.300 -0.063 0.000 0.963 305 D CA 0.441 54.386 54.000 -0.092 0.000 0.864 305 D CB -0.303 40.429 40.800 -0.113 0.000 0.936 305 D HN 0.379 nan 8.370 nan 0.000 0.505 306 L N 1.203 122.390 121.223 -0.060 0.000 2.017 306 L HA -0.173 4.167 4.340 0.000 0.000 0.208 306 L C 2.278 179.106 176.870 -0.069 0.000 1.073 306 L CA 1.362 56.189 54.840 -0.021 0.000 0.745 306 L CB 0.008 42.045 42.059 -0.036 0.000 0.894 306 L HN -0.138 nan 8.230 nan 0.000 0.432 307 E N -0.509 119.634 120.200 -0.095 0.000 2.110 307 E HA -0.182 4.168 4.350 0.000 0.000 0.193 307 E C 2.039 178.578 176.600 -0.100 0.000 0.988 307 E CA 1.690 58.018 56.400 -0.120 0.000 0.804 307 E CB -0.441 29.203 29.700 -0.094 0.000 0.745 307 E HN 0.517 nan 8.360 nan 0.000 0.458 308 T N 1.874 116.385 114.554 -0.072 0.000 2.708 308 T HA -0.091 4.259 4.350 0.000 0.000 0.266 308 T C 2.126 176.813 174.700 -0.022 0.000 1.037 308 T CA 0.843 62.906 62.100 -0.061 0.000 1.146 308 T CB -0.248 68.573 68.868 -0.079 0.000 0.865 308 T HN 0.101 nan 8.240 nan 0.000 0.435 309 L N 0.389 121.636 121.223 0.039 0.000 2.131 309 L HA -0.094 4.246 4.340 0.000 0.000 0.210 309 L C 2.607 179.623 176.870 0.244 0.000 1.092 309 L CA 1.317 56.306 54.840 0.247 0.000 0.759 309 L CB -0.435 41.873 42.059 0.414 0.000 0.903 309 L HN 0.231 nan 8.230 nan 0.000 0.435 310 K N 0.037 120.372 120.400 -0.108 0.000 2.155 310 K HA -0.133 4.187 4.320 0.000 0.000 0.203 310 K C 2.093 178.598 176.600 -0.157 0.000 1.052 310 K CA 1.023 57.064 56.287 -0.410 0.000 0.948 310 K CB 0.031 32.155 32.500 -0.627 0.000 0.728 310 K HN 0.274 nan 8.250 nan 0.000 0.448 311 K N 0.276 120.620 120.400 -0.094 0.000 2.103 311 K HA -0.005 4.315 4.320 0.000 0.000 0.204 311 K C 2.235 178.813 176.600 -0.037 0.000 1.052 311 K CA 1.050 57.302 56.287 -0.058 0.000 0.945 311 K CB 0.078 32.541 32.500 -0.063 0.000 0.722 311 K HN -0.042 nan 8.250 nan 0.000 0.443 312 S N 1.236 116.905 115.700 -0.051 0.000 2.368 312 S HA -0.162 4.308 4.470 0.000 0.000 0.225 312 S C 1.870 176.297 174.600 -0.290 0.000 1.030 312 S CA 1.338 59.416 58.200 -0.204 0.000 0.999 312 S CB -0.154 62.979 63.200 -0.113 0.000 0.844 312 S HN 0.217 nan 8.310 nan 0.000 0.459 313 M N 1.945 121.536 119.600 -0.015 0.000 2.159 313 M HA 0.008 4.488 4.480 0.000 0.000 0.263 313 M C 1.753 178.069 176.300 0.027 0.000 1.063 313 M CA 1.583 56.879 55.300 -0.007 0.000 1.110 313 M CB -0.352 32.225 32.600 -0.039 0.000 1.374 313 M HN 0.100 nan 8.290 nan 0.000 0.411 314 K N -1.308 119.108 120.400 0.027 0.000 2.155 314 K HA -0.142 4.178 4.320 0.000 0.000 0.203 314 K C 1.838 178.509 176.600 0.120 0.000 1.052 314 K CA 1.197 57.518 56.287 0.057 0.000 0.948 314 K CB -0.324 32.195 32.500 0.032 0.000 0.728 314 K HN 0.363 nan 8.250 nan 0.000 0.448 315 F N 0.664 120.589 119.950 -0.041 0.000 2.113 315 F HA -0.155 4.372 4.527 0.000 0.000 0.297 315 F C 1.511 177.429 175.800 0.196 0.000 1.103 315 F CA 1.391 59.406 58.000 0.024 0.000 1.248 315 F CB -0.495 38.482 39.000 -0.039 0.000 0.999 315 F HN 0.052 nan 8.300 nan 0.000 0.475 316 Y N -0.138 120.207 120.300 0.075 0.000 2.181 316 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 316 Y C 2.753 178.745 175.900 0.153 0.000 1.146 316 Y CA 0.752 58.905 58.100 0.088 0.000 1.164 316 Y CB -0.433 38.173 38.460 0.242 0.000 0.982 316 Y HN -0.086 nan 8.280 nan 0.000 0.515 317 R N -0.110 120.536 120.500 0.243 0.000 2.081 317 R HA -0.125 4.215 4.340 0.000 0.000 0.235 317 R C 2.153 178.514 176.300 0.102 0.000 1.131 317 R CA 1.871 58.067 56.100 0.159 0.000 0.960 317 R CB -0.707 29.646 30.300 0.088 0.000 0.856 317 R HN 0.323 nan 8.270 nan 0.000 0.436 318 T N 0.924 115.502 114.554 0.041 0.000 2.643 318 T HA -0.110 4.240 4.350 0.000 0.000 0.264 318 T C 2.048 176.704 174.700 -0.073 0.000 1.045 318 T CA 1.429 63.527 62.100 -0.003 0.000 1.155 318 T CB -0.395 68.479 68.868 0.010 0.000 0.863 318 T HN -0.023 nan 8.240 nan 0.000 0.420 319 V N 0.801 120.580 119.914 -0.225 0.000 2.317 319 V HA -0.195 3.925 4.120 0.000 0.000 0.251 319 V C 1.896 177.723 176.094 -0.444 0.000 1.065 319 V CA 1.756 63.803 62.300 -0.421 0.000 1.049 319 V CB -0.737 30.654 31.823 -0.720 0.000 0.651 319 V HN 0.475 nan 8.190 nan 0.000 0.450 320 F N 0.042 119.924 119.950 -0.113 0.000 2.732 320 F HA 0.418 4.946 4.527 0.000 0.000 0.303 320 F C 1.714 177.478 175.800 -0.059 0.000 1.110 320 F CA 0.584 58.535 58.000 -0.080 0.000 1.355 320 F CB -0.266 38.696 39.000 -0.063 0.000 1.081 320 F HN 0.247 nan 8.300 nan 0.000 0.565 321 G N 1.092 109.922 108.800 0.050 0.000 2.273 321 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 321 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 321 G C 0.560 175.475 174.900 0.026 0.000 1.047 321 G CA 0.606 45.718 45.100 0.019 0.000 0.869 321 G HN 0.618 nan 8.290 nan 0.000 0.502 322 V N -2.303 117.643 119.914 0.053 0.000 3.159 322 V HA 0.334 4.455 4.120 0.000 0.000 0.333 322 V C 0.819 176.923 176.094 0.017 0.000 1.424 322 V CA 0.086 62.402 62.300 0.027 0.000 1.125 322 V CB -0.018 31.826 31.823 0.035 0.000 1.075 322 V HN 0.473 nan 8.190 nan 0.000 0.482 323 D N 0.466 120.877 120.400 0.019 0.000 2.384 323 D HA 0.028 4.669 4.640 0.000 0.000 0.244 323 D C 0.807 177.105 176.300 -0.003 0.000 1.251 323 D CA -0.099 53.911 54.000 0.015 0.000 0.961 323 D CB 1.360 42.172 40.800 0.019 0.000 1.116 323 D HN 0.324 nan 8.370 nan 0.000 0.484 324 E N -0.492 119.708 120.200 -0.001 0.000 2.048 324 E HA -0.260 4.090 4.350 0.000 0.000 0.202 324 E C 2.145 178.730 176.600 -0.024 0.000 1.021 324 E CA 2.579 58.973 56.400 -0.010 0.000 0.825 324 E CB -0.450 29.249 29.700 -0.003 0.000 0.756 324 E HN 0.782 nan 8.360 nan 0.000 0.454 325 T N -0.442 114.099 114.554 -0.023 0.000 2.580 325 T HA -0.222 4.128 4.350 0.000 0.000 0.265 325 T C 2.210 176.878 174.700 -0.055 0.000 1.063 325 T CA 1.863 63.942 62.100 -0.035 0.000 1.170 325 T CB -0.734 68.117 68.868 -0.028 0.000 0.863 325 T HN -0.020 nan 8.240 nan 0.000 0.418 326 S N 1.913 117.580 115.700 -0.054 0.000 2.400 326 S HA -0.058 4.412 4.470 0.000 0.000 0.234 326 S C 1.985 176.519 174.600 -0.110 0.000 1.049 326 S CA 1.595 59.749 58.200 -0.078 0.000 1.039 326 S CB -0.713 62.452 63.200 -0.058 0.000 0.856 326 S HN 0.470 nan 8.310 nan 0.000 0.465 327 L N 0.816 121.985 121.223 -0.090 0.000 2.179 327 L HA -0.102 4.238 4.340 0.000 0.000 0.208 327 L C 2.648 179.443 176.870 -0.124 0.000 1.096 327 L CA 0.931 55.704 54.840 -0.112 0.000 0.779 327 L CB -0.598 41.421 42.059 -0.065 0.000 0.922 327 L HN 0.365 nan 8.230 nan 0.000 0.443 328 Q N 0.126 119.872 119.800 -0.091 0.000 2.020 328 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 328 Q C 2.333 178.267 176.000 -0.110 0.000 0.982 328 Q CA 1.437 57.192 55.803 -0.080 0.000 0.838 328 Q CB -0.176 28.529 28.738 -0.054 0.000 0.899 328 Q HN 0.441 nan 8.270 nan 0.000 0.423 329 R N 0.682 121.109 120.500 -0.121 0.000 2.083 329 R HA -0.124 4.216 4.340 0.000 0.000 0.237 329 R C 2.421 178.587 176.300 -0.223 0.000 1.137 329 R CA 1.199 57.215 56.100 -0.139 0.000 0.951 329 R CB -0.639 29.584 30.300 -0.128 0.000 0.851 329 R HN 0.249 nan 8.270 nan 0.000 0.434 330 L N 0.619 121.657 121.223 -0.308 0.000 2.043 330 L HA -0.250 4.091 4.340 0.000 0.000 0.212 330 L C 2.431 178.923 176.870 -0.629 0.000 1.075 330 L CA 1.581 56.075 54.840 -0.578 0.000 0.752 330 L CB -0.396 41.304 42.059 -0.597 0.000 0.891 330 L HN 0.293 nan 8.230 nan 0.000 0.432 331 A N -0.267 122.359 122.820 -0.324 0.000 1.933 331 A HA -0.202 4.118 4.320 0.000 0.000 0.218 331 A C 2.248 179.793 177.584 -0.066 0.000 1.175 331 A CA 1.435 53.386 52.037 -0.144 0.000 0.628 331 A CB -0.398 18.561 19.000 -0.068 0.000 0.814 331 A HN 0.460 nan 8.150 nan 0.000 0.444 332 R N -0.394 120.049 120.500 -0.096 0.000 2.055 332 R HA -0.089 4.251 4.340 0.000 0.000 0.228 332 R C 1.686 177.978 176.300 -0.013 0.000 1.143 332 R CA 1.391 57.467 56.100 -0.039 0.000 0.945 332 R CB -0.749 29.522 30.300 -0.049 0.000 0.841 332 R HN 0.386 nan 8.270 nan 0.000 0.429 333 D N -0.480 119.870 120.400 -0.083 0.000 2.244 333 D HA -0.218 4.422 4.640 0.000 0.000 0.197 333 D C 1.333 177.765 176.300 0.220 0.000 1.006 333 D CA 1.281 55.273 54.000 -0.014 0.000 0.888 333 D CB 0.001 40.714 40.800 -0.145 0.000 0.912 333 D HN 0.300 nan 8.370 nan 0.000 0.452 334 W N 0.120 121.412 121.300 -0.014 0.000 3.096 334 W HA 0.282 4.942 4.660 0.000 0.000 0.271 334 W C 1.095 177.608 176.519 -0.010 0.000 0.983 334 W CA 0.498 57.836 57.345 -0.012 0.000 1.978 334 W CB -0.516 28.937 29.460 -0.011 0.000 1.175 334 W HN 0.064 nan 8.180 nan 0.000 0.559 335 E N -2.271 118.089 120.200 0.267 0.000 2.037 335 E HA 0.099 4.449 4.350 0.000 0.000 0.242 335 E C -0.507 176.175 176.600 0.135 0.000 2.220 335 E CA -0.665 55.818 56.400 0.139 0.000 1.508 335 E CB 0.241 30.002 29.700 0.102 0.000 1.129 335 E HN -0.064 nan 8.360 nan 0.000 0.729 336 I N 0.048 120.672 120.570 0.090 0.000 9.119 336 I HA -0.215 3.955 4.170 0.000 0.000 0.126 336 I C -0.121 176.034 176.117 0.063 0.000 1.866 336 I CA 1.043 62.390 61.300 0.079 0.000 2.042 336 I CB -0.299 37.768 38.000 0.111 0.000 3.955 336 I HN 0.559 nan 8.210 nan 0.000 0.171 337 E N 3.805 124.032 120.200 0.045 0.000 2.349 337 E HA 0.218 4.568 4.350 0.000 0.000 0.265 337 E C 0.962 177.580 176.600 0.030 0.000 1.064 337 E CA -0.454 55.964 56.400 0.030 0.000 0.886 337 E CB 1.260 30.974 29.700 0.022 0.000 1.036 337 E HN 0.450 nan 8.360 nan 0.000 0.413 338 V N 2.767 122.688 119.914 0.012 0.000 2.311 338 V HA -0.370 3.751 4.120 0.000 0.000 0.256 338 V C 1.330 177.435 176.094 0.018 0.000 1.077 338 V CA 2.222 64.523 62.300 0.003 0.000 1.067 338 V CB -0.720 31.098 31.823 -0.009 0.000 0.659 338 V HN 0.686 nan 8.190 nan 0.000 0.451 339 D N -0.143 120.270 120.400 0.021 0.000 2.242 339 D HA -0.289 4.351 4.640 0.000 0.000 0.190 339 D C 2.230 178.551 176.300 0.036 0.000 1.012 339 D CA 2.029 56.044 54.000 0.026 0.000 0.875 339 D CB -0.396 40.419 40.800 0.025 0.000 0.922 339 D HN 0.617 nan 8.370 nan 0.000 0.448 340 Q N -0.336 119.493 119.800 0.048 0.000 2.311 340 Q HA 0.006 4.346 4.340 0.000 0.000 0.203 340 Q C 2.320 178.372 176.000 0.087 0.000 0.954 340 Q CA 0.267 56.109 55.803 0.064 0.000 0.885 340 Q CB 0.326 29.108 28.738 0.073 0.000 0.963 340 Q HN 0.170 nan 8.270 nan 0.000 0.471 341 V N 1.327 121.293 119.914 0.086 0.000 2.270 341 V HA -0.251 3.869 4.120 0.000 0.000 0.245 341 V C 1.854 177.983 176.094 0.059 0.000 1.043 341 V CA 1.951 64.307 62.300 0.094 0.000 1.014 341 V CB -0.455 31.377 31.823 0.015 0.000 0.645 341 V HN 0.360 nan 8.190 nan 0.000 0.447 342 E N 0.750 120.969 120.200 0.032 0.000 2.130 342 E HA -0.253 4.097 4.350 0.000 0.000 0.196 342 E C 2.227 178.847 176.600 0.032 0.000 0.998 342 E CA 1.392 57.806 56.400 0.024 0.000 0.806 342 E CB -0.420 29.291 29.700 0.018 0.000 0.738 342 E HN 0.594 nan 8.360 nan 0.000 0.459 343 A N 0.966 123.810 122.820 0.039 0.000 2.076 343 A HA -0.175 4.145 4.320 0.000 0.000 0.220 343 A C 2.068 179.676 177.584 0.041 0.000 1.160 343 A CA 1.273 53.333 52.037 0.038 0.000 0.653 343 A CB -0.493 18.531 19.000 0.039 0.000 0.801 343 A HN 0.179 nan 8.150 nan 0.000 0.455 344 M N -0.568 119.065 119.600 0.054 0.000 2.476 344 M HA 0.131 4.611 4.480 0.000 0.000 0.262 344 M C 0.781 177.104 176.300 0.039 0.000 1.079 344 M CA 0.703 56.037 55.300 0.058 0.000 1.104 344 M CB -0.304 32.356 32.600 0.099 0.000 1.409 344 M HN 0.639 nan 8.290 nan 0.000 0.467 345 I N -4.031 116.556 120.570 0.029 0.000 3.445 345 I HA 0.362 4.533 4.170 0.000 0.000 0.303 345 I C 0.210 176.329 176.117 0.004 0.000 1.129 345 I CA -1.026 60.280 61.300 0.010 0.000 0.989 345 I CB 1.681 39.682 38.000 0.002 0.000 1.314 345 I HN -0.164 nan 8.210 nan 0.000 0.488 346 K N 0.347 120.740 120.400 -0.013 0.000 2.387 346 K HA 0.095 4.415 4.320 0.000 0.000 0.197 346 K C 1.875 178.461 176.600 -0.023 0.000 1.127 346 K CA 1.100 57.381 56.287 -0.010 0.000 0.950 346 K CB 0.262 32.752 32.500 -0.017 0.000 1.017 346 K HN 0.747 nan 8.250 nan 0.000 0.519 347 S N 1.839 117.510 115.700 -0.048 0.000 2.442 347 S HA -0.026 4.444 4.470 0.000 0.000 0.236 347 S C -1.069 173.501 174.600 -0.050 0.000 1.007 347 S CA 0.588 58.744 58.200 -0.073 0.000 0.965 347 S CB -1.078 62.078 63.200 -0.075 0.000 0.773 347 S HN 0.025 nan 8.310 nan 0.000 0.504 348 P HA 0.176 nan 4.420 nan 0.000 0.223 348 P C 1.189 178.498 177.300 0.015 0.000 1.151 348 P CA 1.404 64.507 63.100 0.005 0.000 0.787 348 P CB -0.167 31.539 31.700 0.009 0.000 0.788 349 A N -1.312 121.513 122.820 0.008 0.000 2.267 349 A HA 0.073 4.393 4.320 0.000 0.000 0.213 349 A C 2.004 179.585 177.584 -0.004 0.000 1.192 349 A CA 0.185 52.233 52.037 0.019 0.000 0.851 349 A CB -1.067 17.952 19.000 0.032 0.000 0.881 349 A HN -0.069 nan 8.150 nan 0.000 0.494 350 V N -1.033 118.839 119.914 -0.069 0.000 2.278 350 V HA -0.274 3.846 4.120 0.000 0.000 0.251 350 V C 1.723 177.595 176.094 -0.371 0.000 1.062 350 V CA 2.161 64.330 62.300 -0.217 0.000 1.038 350 V CB -0.764 30.768 31.823 -0.485 0.000 0.646 350 V HN 0.672 nan 8.190 nan 0.000 0.447 351 F N -0.694 119.264 119.950 0.013 0.000 2.647 351 F HA 0.299 4.827 4.527 0.000 0.000 0.300 351 F C 1.024 176.829 175.800 0.009 0.000 1.106 351 F CA -0.213 57.793 58.000 0.009 0.000 1.313 351 F CB 0.279 39.270 39.000 -0.015 0.000 1.007 351 F HN -0.060 nan 8.300 nan 0.000 0.536 352 K N 2.533 123.007 120.400 0.123 0.000 2.339 352 K HA 0.242 4.562 4.320 0.000 0.000 0.286 352 K C -2.430 174.213 176.600 0.071 0.000 1.050 352 K CA -1.730 54.608 56.287 0.087 0.000 0.956 352 K CB 0.630 33.163 32.500 0.055 0.000 0.990 352 K HN -0.095 nan 8.250 nan 0.000 0.475 353 P HA 0.051 nan 4.420 nan 0.000 0.266 353 P C -1.406 175.915 177.300 0.034 0.000 1.195 353 P CA 0.032 63.161 63.100 0.049 0.000 0.768 353 P CB 0.855 32.579 31.700 0.041 0.000 0.838 354 T N 0.792 115.362 114.554 0.027 0.000 3.041 354 T HA 0.164 4.514 4.350 0.000 0.000 0.321 354 T C -0.025 174.684 174.700 0.015 0.000 1.184 354 T CA -0.509 61.603 62.100 0.019 0.000 1.050 354 T CB 1.480 70.357 68.868 0.015 0.000 1.159 354 T HN 0.202 nan 8.240 nan 0.000 0.469 355 D N 0.838 121.245 120.400 0.013 0.000 2.323 355 D HA -0.006 4.634 4.640 0.000 0.000 0.209 355 D C 1.503 177.808 176.300 0.007 0.000 0.973 355 D CA 0.729 54.736 54.000 0.010 0.000 0.874 355 D CB 0.457 41.263 40.800 0.010 0.000 0.930 355 D HN 0.665 nan 8.370 nan 0.000 0.521 356 E N 0.297 120.501 120.200 0.006 0.000 2.371 356 E HA 0.038 4.389 4.350 0.000 0.000 0.194 356 E C 0.593 177.191 176.600 -0.003 0.000 1.012 356 E CA 0.386 56.788 56.400 0.003 0.000 0.860 356 E CB 0.752 30.455 29.700 0.005 0.000 0.811 356 E HN 0.216 nan 8.360 nan 0.000 0.502 357 E N 0.867 121.064 120.200 -0.005 0.000 2.354 357 E HA 0.095 4.445 4.350 0.000 0.000 0.283 357 E C -0.998 175.593 176.600 -0.016 0.000 0.938 357 E CA -0.350 56.040 56.400 -0.017 0.000 0.777 357 E CB 1.638 31.321 29.700 -0.029 0.000 1.222 357 E HN 0.016 nan 8.360 nan 0.000 0.423 358 T N 0.655 115.197 114.554 -0.020 0.000 2.849 358 T HA 0.339 4.689 4.350 0.000 0.000 0.284 358 T C 1.680 176.364 174.700 -0.028 0.000 1.004 358 T CA -0.586 61.508 62.100 -0.011 0.000 1.021 358 T CB 0.584 69.448 68.868 -0.006 0.000 1.013 358 T HN 0.504 nan 8.240 nan 0.000 0.527 359 I N 0.151 120.721 120.570 0.000 0.000 2.394 359 I HA -0.145 4.025 4.170 0.000 0.000 0.251 359 I C 2.959 179.053 176.117 -0.038 0.000 1.136 359 I CA 0.877 62.179 61.300 0.003 0.000 1.425 359 I CB -0.629 37.437 38.000 0.109 0.000 1.079 359 I HN 0.666 nan 8.210 nan 0.000 0.425 360 Q N 1.935 121.717 119.800 -0.030 0.000 2.061 360 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 360 Q C 1.926 177.880 176.000 -0.077 0.000 0.984 360 Q CA 1.931 57.708 55.803 -0.045 0.000 0.846 360 Q CB -0.048 28.676 28.738 -0.024 0.000 0.902 360 Q HN 0.599 nan 8.270 nan 0.000 0.421 361 E N -0.156 119.996 120.200 -0.080 0.000 2.072 361 E HA -0.180 4.171 4.350 0.000 0.000 0.191 361 E C 2.215 178.700 176.600 -0.191 0.000 0.985 361 E CA 0.838 57.177 56.400 -0.102 0.000 0.801 361 E CB -0.112 29.544 29.700 -0.073 0.000 0.750 361 E HN 0.220 nan 8.360 nan 0.000 0.452 362 R N 0.945 121.298 120.500 -0.244 0.000 2.070 362 R HA -0.114 4.226 4.340 0.000 0.000 0.233 362 R C 2.343 178.183 176.300 -0.766 0.000 1.137 362 R CA 1.138 56.949 56.100 -0.482 0.000 0.945 362 R CB -0.184 29.876 30.300 -0.400 0.000 0.845 362 R HN 0.116 nan 8.270 nan 0.000 0.430 363 L N -0.064 120.896 121.223 -0.437 0.000 2.093 363 L HA -0.122 4.218 4.340 0.000 0.000 0.208 363 L C 2.612 179.351 176.870 -0.218 0.000 1.085 363 L CA 1.364 56.035 54.840 -0.283 0.000 0.755 363 L CB -0.544 41.483 42.059 -0.054 0.000 0.904 363 L HN 0.322 nan 8.230 nan 0.000 0.435 364 S N -0.107 115.485 115.700 -0.179 0.000 2.399 364 S HA -0.202 4.268 4.470 0.000 0.000 0.231 364 S C 2.201 176.728 174.600 -0.121 0.000 1.022 364 S CA 1.104 59.236 58.200 -0.112 0.000 0.983 364 S CB -0.161 62.991 63.200 -0.080 0.000 0.803 364 S HN 0.325 nan 8.310 nan 0.000 0.480 365 R N -1.102 119.277 120.500 -0.203 0.000 2.119 365 R HA -0.026 4.314 4.340 0.000 0.000 0.222 365 R C 1.672 177.920 176.300 -0.087 0.000 1.088 365 R CA 1.070 57.083 56.100 -0.146 0.000 0.984 365 R CB -0.375 29.818 30.300 -0.178 0.000 0.884 365 R HN 0.476 nan 8.270 nan 0.000 0.447 366 Y N 1.030 121.168 120.300 -0.270 0.000 2.200 366 Y HA -0.128 4.423 4.550 0.000 0.000 0.290 366 Y C 2.229 177.881 175.900 -0.415 0.000 1.137 366 Y CA 0.479 58.196 58.100 -0.638 0.000 1.163 366 Y CB -0.607 37.299 38.460 -0.922 0.000 0.988 366 Y HN -0.001 nan 8.280 nan 0.000 0.518 367 I N -0.112 120.427 120.570 -0.051 0.000 2.127 367 I HA -0.380 3.790 4.170 0.000 0.000 0.241 367 I C 2.330 178.482 176.117 0.058 0.000 1.075 367 I CA 1.596 62.913 61.300 0.027 0.000 1.334 367 I CB -0.518 37.490 38.000 0.013 0.000 1.040 367 I HN 0.268 nan 8.210 nan 0.000 0.405 368 Q N 0.355 120.167 119.800 0.021 0.000 2.096 368 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 368 Q C 2.139 178.166 176.000 0.045 0.000 0.982 368 Q CA 1.601 57.417 55.803 0.021 0.000 0.850 368 Q CB -0.166 28.578 28.738 0.009 0.000 0.901 368 Q HN 0.535 nan 8.270 nan 0.000 0.422 369 E N 0.077 120.328 120.200 0.085 0.000 2.051 369 E HA -0.191 4.159 4.350 0.000 0.000 0.192 369 E C 1.690 178.400 176.600 0.183 0.000 0.991 369 E CA 0.965 57.451 56.400 0.144 0.000 0.799 369 E CB -0.146 29.699 29.700 0.241 0.000 0.748 369 E HN 0.226 nan 8.360 nan 0.000 0.449 370 F N 1.075 121.103 119.950 0.130 0.000 2.046 370 F HA -0.265 4.263 4.527 0.000 0.000 0.297 370 F C 2.270 178.082 175.800 0.021 0.000 1.123 370 F CA 1.450 59.556 58.000 0.176 0.000 1.199 370 F CB -0.423 38.740 39.000 0.271 0.000 0.972 370 F HN 0.050 nan 8.300 nan 0.000 0.474 371 C N 0.323 119.657 119.300 0.058 0.000 2.422 371 C HA -0.103 4.357 4.460 0.000 0.000 0.286 371 C C 2.610 177.403 174.990 -0.329 0.000 1.412 371 C CA 0.721 59.576 59.018 -0.272 0.000 1.786 371 C CB -1.739 25.740 27.740 -0.436 0.000 1.835 371 C HN 0.627 nan 8.230 nan 0.000 0.533 372 L N 1.273 122.389 121.223 -0.178 0.000 2.179 372 L HA 0.172 4.512 4.340 0.000 0.000 0.208 372 L C 2.369 179.150 176.870 -0.149 0.000 1.096 372 L CA 2.140 56.898 54.840 -0.136 0.000 0.779 372 L CB -0.580 41.446 42.059 -0.056 0.000 0.922 372 L HN 0.175 nan 8.230 nan 0.000 0.443 373 A N -1.097 121.613 122.820 -0.182 0.000 1.997 373 A HA 0.072 4.392 4.320 0.000 0.000 0.212 373 A C 1.822 179.239 177.584 -0.278 0.000 1.178 373 A CA 0.879 52.800 52.037 -0.192 0.000 0.698 373 A CB -0.261 18.645 19.000 -0.156 0.000 0.842 373 A HN 0.554 nan 8.150 nan 0.000 0.458 374 N N -0.883 117.551 118.700 -0.443 0.000 2.273 374 N HA 0.266 5.006 4.740 0.000 0.000 0.192 374 N C 0.946 176.290 175.510 -0.277 0.000 1.132 374 N CA 0.886 53.668 53.050 -0.446 0.000 0.887 374 N CB 1.051 39.016 38.487 -0.870 0.000 1.048 374 N HN 0.541 nan 8.380 nan 0.000 0.490 375 G N 1.083 109.700 108.800 -0.305 0.000 2.681 375 G HA2 -0.300 3.661 3.960 0.000 0.000 0.220 375 G HA3 -0.300 3.661 3.960 0.000 0.000 0.220 375 G C -0.234 174.518 174.900 -0.247 0.000 1.353 375 G CA -0.262 44.671 45.100 -0.278 0.000 0.872 375 G HN 0.301 nan 8.290 nan 0.000 0.557 376 Y N 0.706 121.106 120.300 0.167 0.000 2.466 376 Y HA 0.402 4.952 4.550 0.000 0.000 0.272 376 Y C 2.173 178.349 175.900 0.461 0.000 1.169 376 Y CA 0.675 58.962 58.100 0.310 0.000 1.285 376 Y CB 0.117 38.744 38.460 0.279 0.000 1.078 376 Y HN 0.562 nan 8.280 nan 0.000 0.523 377 L N -1.773 119.701 121.223 0.418 0.000 5.051 377 L HA -0.313 4.027 4.340 0.000 0.000 0.432 377 L C -0.514 176.630 176.870 0.458 0.000 1.055 377 L CA 0.544 55.634 54.840 0.415 0.000 1.095 377 L CB -2.234 40.159 42.059 0.557 0.000 1.957 377 L HN 0.128 nan 8.230 nan 0.000 0.727 378 L N -0.896 120.540 121.223 0.355 0.000 2.341 378 L HA 0.671 5.011 4.340 0.000 0.000 0.254 378 L C -1.999 174.937 176.870 0.110 0.000 1.040 378 L CA -1.843 53.152 54.840 0.257 0.000 0.837 378 L CB 1.710 43.863 42.059 0.157 0.000 1.425 378 L HN -0.269 nan 8.230 nan 0.000 0.414 379 P HA 0.012 nan 4.420 nan 0.000 0.269 379 P C -0.922 176.332 177.300 -0.078 0.000 1.215 379 P CA -0.399 62.717 63.100 0.026 0.000 0.780 379 P CB 0.668 32.398 31.700 0.049 0.000 0.898 380 K N 2.634 123.004 120.400 -0.050 0.000 2.548 380 K HA -0.185 4.135 4.320 0.000 0.000 0.277 380 K C 0.425 176.932 176.600 -0.155 0.000 1.001 380 K CA 0.654 56.889 56.287 -0.085 0.000 1.102 380 K CB -0.377 32.119 32.500 -0.007 0.000 0.848 380 K HN 0.454 nan 8.250 nan 0.000 0.487 381 N N 0.829 119.378 118.700 -0.252 0.000 2.925 381 N HA -0.156 4.584 4.740 0.000 0.000 0.244 381 N C -1.343 173.991 175.510 -0.294 0.000 1.000 381 N CA 1.245 54.209 53.050 -0.143 0.000 0.895 381 N CB -1.004 37.480 38.487 -0.005 0.000 1.119 381 N HN 0.419 nan 8.380 nan 0.000 0.569 382 S N -0.133 115.133 115.700 -0.723 0.000 2.500 382 S HA 0.838 5.308 4.470 0.000 0.000 0.301 382 S C -0.790 173.297 174.600 -0.855 0.000 1.092 382 S CA -0.459 57.441 58.200 -0.500 0.000 1.030 382 S CB 1.413 64.475 63.200 -0.231 0.000 1.031 382 S HN 0.217 nan 8.310 nan 0.000 0.483 383 F N 1.033 120.993 119.950 0.016 0.000 2.645 383 F HA 0.532 5.060 4.527 0.000 0.000 0.310 383 F C -0.433 175.405 175.800 0.064 0.000 1.102 383 F CA -1.088 56.999 58.000 0.145 0.000 0.952 383 F CB 0.873 39.969 39.000 0.160 0.000 1.326 383 F HN 0.254 nan 8.300 nan 0.000 0.456 384 L N 1.619 123.023 121.223 0.303 0.000 2.439 384 L HA 0.411 4.751 4.340 0.000 0.000 0.261 384 L C 0.205 177.231 176.870 0.259 0.000 1.153 384 L CA -0.933 53.908 54.840 0.001 0.000 0.808 384 L CB 0.806 42.680 42.059 -0.307 0.000 1.126 384 L HN 0.563 nan 8.230 nan 0.000 0.460 385 K N 0.990 121.563 120.400 0.288 0.000 2.276 385 K HA 0.000 4.320 4.320 0.000 0.000 0.259 385 K C 0.894 177.643 176.600 0.248 0.000 1.001 385 K CA -0.181 56.260 56.287 0.256 0.000 0.927 385 K CB 0.590 33.212 32.500 0.203 0.000 0.969 385 K HN 0.499 nan 8.250 nan 0.000 0.490 386 E N 1.117 121.428 120.200 0.184 0.000 2.136 386 E HA -0.283 4.067 4.350 0.000 0.000 0.202 386 E C 1.833 178.452 176.600 0.032 0.000 1.019 386 E CA 2.077 58.584 56.400 0.177 0.000 0.819 386 E CB -0.445 29.296 29.700 0.068 0.000 0.739 386 E HN 0.642 nan 8.360 nan 0.000 0.458 387 I N -1.548 118.905 120.570 -0.195 0.000 2.264 387 I HA -0.260 3.910 4.170 0.000 0.000 0.248 387 I C 1.957 177.822 176.117 -0.419 0.000 1.111 387 I CA 1.445 62.527 61.300 -0.365 0.000 1.382 387 I CB -0.640 37.031 38.000 -0.548 0.000 1.060 387 I HN -0.048 nan 8.210 nan 0.000 0.418 388 F N 0.634 120.523 119.950 -0.102 0.000 2.134 388 F HA -0.148 4.379 4.527 0.000 0.000 0.299 388 F C 2.361 178.043 175.800 -0.196 0.000 1.097 388 F CA 1.585 59.465 58.000 -0.200 0.000 1.264 388 F CB -0.771 38.079 39.000 -0.249 0.000 1.001 388 F HN -0.049 nan 8.300 nan 0.000 0.479 389 Y N -0.854 119.540 120.300 0.157 0.000 2.293 389 Y HA -0.192 4.359 4.550 0.000 0.000 0.291 389 Y C 2.169 177.912 175.900 -0.262 0.000 1.137 389 Y CA 0.254 58.364 58.100 0.016 0.000 1.202 389 Y CB -0.276 38.253 38.460 0.115 0.000 0.990 389 Y HN -0.001 nan 8.280 nan 0.000 0.537 390 L N 0.380 121.532 121.223 -0.117 0.000 2.072 390 L HA -0.147 4.194 4.340 0.000 0.000 0.205 390 L C 2.027 178.577 176.870 -0.534 0.000 1.079 390 L CA 1.585 56.190 54.840 -0.392 0.000 0.752 390 L CB -0.823 40.971 42.059 -0.443 0.000 0.906 390 L HN 0.105 nan 8.230 nan 0.000 0.436 391 K N -1.610 118.627 120.400 -0.270 0.000 2.097 391 K HA -0.207 4.113 4.320 0.000 0.000 0.206 391 K C 2.176 178.834 176.600 0.097 0.000 1.049 391 K CA 1.607 57.900 56.287 0.011 0.000 0.933 391 K CB -0.331 32.216 32.500 0.078 0.000 0.717 391 K HN 0.280 nan 8.250 nan 0.000 0.442 392 Y N -0.697 119.580 120.300 -0.039 0.000 2.181 392 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 392 Y C 2.383 178.234 175.900 -0.081 0.000 1.146 392 Y CA 1.198 59.250 58.100 -0.080 0.000 1.164 392 Y CB -0.158 38.126 38.460 -0.294 0.000 0.982 392 Y HN 0.098 nan 8.280 nan 0.000 0.515 393 Y N -0.544 119.635 120.300 -0.201 0.000 2.163 393 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 393 Y C 1.962 177.946 175.900 0.139 0.000 1.136 393 Y CA 1.293 59.376 58.100 -0.029 0.000 1.147 393 Y CB -0.580 37.806 38.460 -0.124 0.000 0.987 393 Y HN -0.006 nan 8.280 nan 0.000 0.509 394 F N -0.409 119.660 119.950 0.198 0.000 2.069 394 F HA -0.239 4.288 4.527 0.000 0.000 0.298 394 F C 2.321 178.158 175.800 0.062 0.000 1.113 394 F CA 1.172 59.265 58.000 0.156 0.000 1.214 394 F CB -1.625 37.570 39.000 0.326 0.000 0.978 394 F HN 0.175 nan 8.300 nan 0.000 0.474 395 L N 0.617 122.006 121.223 0.277 0.000 2.021 395 L HA -0.255 4.085 4.340 0.000 0.000 0.215 395 L C 1.963 178.736 176.870 -0.162 0.000 1.074 395 L CA 2.022 56.793 54.840 -0.115 0.000 0.760 395 L CB -1.096 40.834 42.059 -0.215 0.000 0.889 395 L HN 0.003 nan 8.230 nan 0.000 0.433 396 D N -1.035 119.331 120.400 -0.056 0.000 2.117 396 D HA -0.234 4.406 4.640 0.000 0.000 0.197 396 D C 2.220 178.397 176.300 -0.205 0.000 0.987 396 D CA 1.670 55.605 54.000 -0.109 0.000 0.829 396 D CB -0.180 40.592 40.800 -0.047 0.000 0.961 396 D HN 0.451 nan 8.370 nan 0.000 0.460 397 M N 0.266 119.731 119.600 -0.225 0.000 2.065 397 M HA -0.193 4.287 4.480 0.000 0.000 0.259 397 M C 1.983 178.162 176.300 -0.202 0.000 1.069 397 M CA 1.403 56.566 55.300 -0.228 0.000 1.110 397 M CB -0.035 32.440 32.600 -0.207 0.000 1.328 397 M HN -0.131 nan 8.290 nan 0.000 0.405 398 V N 0.191 119.979 119.914 -0.211 0.000 2.407 398 V HA -0.263 3.857 4.120 0.000 0.000 0.248 398 V C 2.278 178.056 176.094 -0.526 0.000 1.055 398 V CA 2.283 64.414 62.300 -0.282 0.000 1.049 398 V CB -1.168 30.525 31.823 -0.217 0.000 0.662 398 V HN 0.597 nan 8.190 nan 0.000 0.455 399 T N -0.677 113.445 114.554 -0.719 0.000 2.708 399 T HA -0.216 4.134 4.350 0.000 0.000 0.266 399 T C 1.941 176.453 174.700 -0.314 0.000 1.037 399 T CA 1.742 63.404 62.100 -0.729 0.000 1.146 399 T CB -0.212 68.354 68.868 -0.503 0.000 0.865 399 T HN 0.382 nan 8.240 nan 0.000 0.435 400 E N 0.987 121.050 120.200 -0.228 0.000 2.072 400 E HA -0.093 4.257 4.350 0.000 0.000 0.191 400 E C 2.028 178.568 176.600 -0.099 0.000 0.985 400 E CA 0.896 57.217 56.400 -0.132 0.000 0.801 400 E CB -0.382 29.246 29.700 -0.120 0.000 0.750 400 E HN 0.342 nan 8.360 nan 0.000 0.452 401 D N -0.176 120.154 120.400 -0.116 0.000 2.092 401 D HA -0.177 4.463 4.640 0.000 0.000 0.193 401 D C 1.778 178.058 176.300 -0.033 0.000 0.994 401 D CA 1.752 55.713 54.000 -0.065 0.000 0.828 401 D CB -0.546 40.214 40.800 -0.066 0.000 0.963 401 D HN 0.244 nan 8.370 nan 0.000 0.450 402 A N 1.004 123.798 122.820 -0.044 0.000 1.917 402 A HA -0.247 4.073 4.320 0.000 0.000 0.219 402 A C 2.021 179.623 177.584 0.030 0.000 1.182 402 A CA 1.782 53.836 52.037 0.028 0.000 0.633 402 A CB -0.479 18.592 19.000 0.120 0.000 0.819 402 A HN 0.196 nan 8.150 nan 0.000 0.448 403 K N -1.114 119.289 120.400 0.004 0.000 2.211 403 K HA -0.061 4.259 4.320 0.000 0.000 0.203 403 K C 1.935 178.546 176.600 0.018 0.000 1.050 403 K CA 1.479 57.773 56.287 0.012 0.000 0.945 403 K CB -0.253 32.243 32.500 -0.006 0.000 0.732 403 K HN 0.469 nan 8.250 nan 0.000 0.451 404 T N 1.670 116.233 114.554 0.014 0.000 2.812 404 T HA 0.004 4.354 4.350 0.000 0.000 0.264 404 T C 1.801 176.542 174.700 0.068 0.000 1.042 404 T CA 0.779 62.897 62.100 0.030 0.000 1.140 404 T CB 0.000 68.880 68.868 0.020 0.000 0.870 404 T HN 0.097 nan 8.240 nan 0.000 0.445 405 L N 0.444 121.713 121.223 0.077 0.000 2.109 405 L HA 0.030 4.370 4.340 0.000 0.000 0.207 405 L C 2.407 179.362 176.870 0.141 0.000 1.086 405 L CA 0.595 55.514 54.840 0.132 0.000 0.760 405 L CB -0.510 41.592 42.059 0.070 0.000 0.910 405 L HN 0.222 nan 8.230 nan 0.000 0.437 406 L N 0.640 121.913 121.223 0.084 0.000 2.046 406 L HA -0.234 4.106 4.340 0.000 0.000 0.208 406 L C 2.558 179.474 176.870 0.076 0.000 1.077 406 L CA 1.864 56.748 54.840 0.073 0.000 0.747 406 L CB -0.589 41.498 42.059 0.047 0.000 0.896 406 L HN 0.130 nan 8.230 nan 0.000 0.432 407 K N -0.949 119.487 120.400 0.060 0.000 2.147 407 K HA -0.252 4.068 4.320 0.000 0.000 0.205 407 K C 2.062 178.689 176.600 0.044 0.000 1.049 407 K CA 1.575 57.886 56.287 0.040 0.000 0.936 407 K CB -0.021 32.493 32.500 0.025 0.000 0.722 407 K HN 0.360 nan 8.250 nan 0.000 0.446 408 E N 0.884 121.134 120.200 0.083 0.000 2.076 408 E HA -0.053 4.298 4.350 0.000 0.000 0.190 408 E C 1.722 178.377 176.600 0.091 0.000 0.979 408 E CA 1.040 57.474 56.400 0.056 0.000 0.807 408 E CB -0.081 29.698 29.700 0.132 0.000 0.761 408 E HN 0.359 nan 8.360 nan 0.000 0.454 409 I N -0.030 120.690 120.570 0.251 0.000 2.361 409 I HA -0.319 3.851 4.170 0.000 0.000 0.251 409 I C 1.958 178.150 176.117 0.125 0.000 1.133 409 I CA 0.757 62.230 61.300 0.288 0.000 1.413 409 I CB -0.159 37.987 38.000 0.245 0.000 1.073 409 I HN 0.282 nan 8.210 nan 0.000 0.424 410 C N -0.126 119.219 119.300 0.074 0.000 2.505 410 C HA -0.042 4.418 4.460 0.000 0.000 0.279 410 C C 2.636 177.633 174.990 0.011 0.000 1.316 410 C CA -0.247 58.795 59.018 0.040 0.000 1.720 410 C CB -0.743 27.017 27.740 0.033 0.000 2.050 410 C HN 0.487 nan 8.230 nan 0.000 0.493 411 L N 1.885 123.104 121.223 -0.006 0.000 2.051 411 L HA -0.126 4.215 4.340 0.000 0.000 0.214 411 L C 1.745 178.583 176.870 -0.054 0.000 1.076 411 L CA 1.919 56.738 54.840 -0.036 0.000 0.758 411 L CB -0.900 41.124 42.059 -0.059 0.000 0.890 411 L HN 0.432 nan 8.230 nan 0.000 0.433 412 R N -0.263 120.195 120.500 -0.071 0.000 2.811 412 R HA 0.161 4.501 4.340 0.000 0.000 0.237 412 R C 0.373 176.653 176.300 -0.033 0.000 1.231 412 R CA -0.347 55.702 56.100 -0.085 0.000 1.070 412 R CB -0.180 30.035 30.300 -0.141 0.000 1.126 412 R HN 0.368 nan 8.270 nan 0.000 0.540 413 N N 0.000 118.685 118.700 -0.025 0.000 1.763 413 N HA 0.000 4.740 4.740 0.000 0.000 0.220 413 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 413 N CB 0.000 38.492 38.487 0.009 0.000 1.341 413 N HN 0.000 nan 8.380 nan 0.000 0.667