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 1do2_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGQLDDK EIEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXKQ KARKLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.455 174.600 -0.241 0.000 1.055 2 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 2 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 3 E N 2.033 122.018 120.200 -0.358 0.000 3.099 3 E HA 0.477 4.827 4.350 0.000 0.000 0.259 3 E C 0.295 176.748 176.600 -0.244 0.000 1.274 3 E CA -0.660 55.599 56.400 -0.236 0.000 1.111 3 E CB 0.394 29.990 29.700 -0.174 0.000 1.327 3 E HN 0.593 nan 8.360 nan 0.000 0.652 4 M N 0.766 120.270 119.600 -0.159 0.000 2.249 4 M HA 0.167 4.647 4.480 0.000 0.000 0.351 4 M C 0.703 176.922 176.300 -0.135 0.000 1.180 4 M CA -0.512 54.709 55.300 -0.131 0.000 1.127 4 M CB 0.724 33.277 32.600 -0.079 0.000 1.546 4 M HN 0.415 nan 8.290 nan 0.000 0.461 5 T N -0.172 114.307 114.554 -0.125 0.000 2.855 5 T HA 0.143 4.493 4.350 0.000 0.000 0.314 5 T C -1.982 172.694 174.700 -0.041 0.000 1.077 5 T CA -1.180 60.864 62.100 -0.093 0.000 1.095 5 T CB 0.457 69.282 68.868 -0.073 0.000 0.987 5 T HN 0.406 nan 8.240 nan 0.000 0.546 6 P HA -0.156 nan 4.420 nan 0.000 0.216 6 P C 1.714 179.011 177.300 -0.004 0.000 1.167 6 P CA 1.403 64.509 63.100 0.010 0.000 0.914 6 P CB -0.021 31.695 31.700 0.028 0.000 0.793 7 R N -0.264 120.231 120.500 -0.009 0.000 2.081 7 R HA -0.178 4.162 4.340 0.000 0.000 0.235 7 R C 2.327 178.614 176.300 -0.022 0.000 1.131 7 R CA 1.680 57.772 56.100 -0.013 0.000 0.960 7 R CB -0.572 29.720 30.300 -0.013 0.000 0.856 7 R HN 0.126 nan 8.270 nan 0.000 0.436 8 E N 0.137 120.318 120.200 -0.031 0.000 2.070 8 E HA -0.241 4.109 4.350 0.000 0.000 0.197 8 E C 1.848 178.428 176.600 -0.035 0.000 1.004 8 E CA 2.118 58.495 56.400 -0.039 0.000 0.805 8 E CB -0.126 29.540 29.700 -0.057 0.000 0.744 8 E HN 0.361 nan 8.360 nan 0.000 0.451 9 I N -0.121 120.429 120.570 -0.032 0.000 2.099 9 I HA -0.322 3.848 4.170 0.000 0.000 0.239 9 I C 2.334 178.438 176.117 -0.022 0.000 1.066 9 I CA 0.956 62.240 61.300 -0.026 0.000 1.324 9 I CB -0.647 37.341 38.000 -0.019 0.000 1.037 9 I HN 0.029 nan 8.210 nan 0.000 0.401 10 V N 1.349 121.251 119.914 -0.019 0.000 2.277 10 V HA -0.357 3.763 4.120 0.000 0.000 0.253 10 V C 2.652 178.732 176.094 -0.022 0.000 1.067 10 V CA 2.558 64.847 62.300 -0.018 0.000 1.047 10 V CB -1.041 30.774 31.823 -0.014 0.000 0.649 10 V HN 0.548 nan 8.190 nan 0.000 0.447 11 S N -0.206 115.478 115.700 -0.025 0.000 2.365 11 S HA -0.319 4.152 4.470 0.000 0.000 0.225 11 S C 1.904 176.483 174.600 -0.035 0.000 1.039 11 S CA 1.720 59.901 58.200 -0.032 0.000 1.033 11 S CB -0.510 62.670 63.200 -0.033 0.000 0.887 11 S HN 0.615 nan 8.310 nan 0.000 0.447 12 E N 0.967 121.152 120.200 -0.025 0.000 2.160 12 E HA -0.053 4.298 4.350 0.000 0.000 0.195 12 E C 1.749 178.357 176.600 0.013 0.000 0.991 12 E CA 0.655 57.049 56.400 -0.010 0.000 0.810 12 E CB -0.379 29.321 29.700 -0.001 0.000 0.742 12 E HN 0.360 nan 8.360 nan 0.000 0.466 13 L N 0.794 122.018 121.223 0.002 0.000 2.095 13 L HA -0.092 4.248 4.340 0.000 0.000 0.204 13 L C 1.746 178.614 176.870 -0.003 0.000 1.080 13 L CA 1.556 56.404 54.840 0.014 0.000 0.759 13 L CB -0.532 41.519 42.059 -0.012 0.000 0.914 13 L HN 0.125 nan 8.230 nan 0.000 0.439 14 D N -0.228 120.154 120.400 -0.029 0.000 2.239 14 D HA -0.217 4.423 4.640 0.000 0.000 0.202 14 D C 1.935 178.185 176.300 -0.083 0.000 0.993 14 D CA 0.950 54.922 54.000 -0.045 0.000 0.874 14 D CB 0.171 40.944 40.800 -0.045 0.000 0.922 14 D HN 0.416 nan 8.370 nan 0.000 0.464 15 K N 0.170 120.488 120.400 -0.138 0.000 1.965 15 K HA -0.102 4.218 4.320 0.000 0.000 0.218 15 K C 0.940 177.329 176.600 -0.351 0.000 1.048 15 K CA 0.980 57.072 56.287 -0.325 0.000 0.960 15 K CB -0.264 31.904 32.500 -0.553 0.000 0.732 15 K HN 0.402 nan 8.250 nan 0.000 0.444 16 H N 0.193 119.245 119.070 -0.030 0.000 2.638 16 H HA 0.411 4.967 4.556 0.000 0.000 0.242 16 H C -0.262 175.045 175.328 -0.035 0.000 1.610 16 H CA -0.290 55.740 56.048 -0.028 0.000 1.275 16 H CB 0.083 29.828 29.762 -0.028 0.000 1.583 16 H HN 0.138 nan 8.280 nan 0.000 0.556 17 I N 1.199 121.794 120.570 0.042 0.000 3.069 17 I HA 0.111 4.281 4.170 0.000 0.000 0.324 17 I C -1.343 174.765 176.117 -0.015 0.000 1.564 17 I CA -0.688 60.619 61.300 0.012 0.000 0.931 17 I CB 1.333 39.335 38.000 0.003 0.000 1.237 17 I HN 0.232 nan 8.210 nan 0.000 0.482 18 I N -1.382 119.173 120.570 -0.026 0.000 4.141 18 I HA 0.560 4.730 4.170 0.000 0.000 0.195 18 I C 0.950 177.048 176.117 -0.032 0.000 0.663 18 I CA 0.221 61.500 61.300 -0.035 0.000 2.240 18 I CB -0.226 37.741 38.000 -0.055 0.000 1.157 18 I HN 0.636 nan 8.210 nan 0.000 0.408 19 G N -0.254 108.525 108.800 -0.035 0.000 2.572 19 G HA2 0.062 4.022 3.960 0.000 0.000 0.144 19 G HA3 0.062 4.022 3.960 0.000 0.000 0.144 19 G C 0.035 174.925 174.900 -0.017 0.000 1.747 19 G CA 1.081 46.167 45.100 -0.023 0.000 1.007 19 G HN 0.638 nan 8.290 nan 0.000 0.452 20 Q N -0.595 119.199 119.800 -0.010 0.000 2.461 20 Q HA -0.208 4.132 4.340 0.000 0.000 0.264 20 Q C 0.953 176.951 176.000 -0.003 0.000 1.085 20 Q CA 1.291 57.092 55.803 -0.003 0.000 1.006 20 Q CB -1.842 26.892 28.738 -0.006 0.000 1.437 20 Q HN 0.850 nan 8.270 nan 0.000 0.514 21 D N 0.341 120.739 120.400 -0.004 0.000 2.269 21 D HA -0.259 4.381 4.640 0.000 0.000 0.191 21 D C 1.440 177.741 176.300 0.000 0.000 1.007 21 D CA 2.512 56.510 54.000 -0.004 0.000 0.855 21 D CB -0.097 40.702 40.800 -0.003 0.000 0.979 21 D HN 0.637 nan 8.370 nan 0.000 0.452 22 N N 0.746 119.449 118.700 0.005 0.000 2.049 22 N HA -0.324 4.416 4.740 0.000 0.000 0.198 22 N C 2.046 177.563 175.510 0.011 0.000 1.030 22 N CA 1.561 54.617 53.050 0.009 0.000 0.870 22 N CB -0.613 37.880 38.487 0.011 0.000 1.045 22 N HN 0.354 nan 8.380 nan 0.000 0.434 23 A N 2.686 125.514 122.820 0.013 0.000 1.869 23 A HA -0.254 4.066 4.320 0.000 0.000 0.218 23 A C 2.243 179.831 177.584 0.007 0.000 1.203 23 A CA 2.149 54.197 52.037 0.017 0.000 0.638 23 A CB -0.633 18.378 19.000 0.018 0.000 0.831 23 A HN 0.384 nan 8.150 nan 0.000 0.450 24 K N -0.717 119.681 120.400 -0.004 0.000 2.020 24 K HA -0.244 4.076 4.320 0.000 0.000 0.212 24 K C 2.269 178.866 176.600 -0.004 0.000 1.050 24 K CA 1.668 57.948 56.287 -0.012 0.000 0.929 24 K CB -0.354 32.137 32.500 -0.014 0.000 0.714 24 K HN 0.403 nan 8.250 nan 0.000 0.443 25 R N 1.250 121.751 120.500 0.001 0.000 2.132 25 R HA -0.193 4.147 4.340 0.000 0.000 0.233 25 R C 2.873 179.181 176.300 0.013 0.000 1.125 25 R CA 2.617 58.721 56.100 0.006 0.000 0.914 25 R CB -0.572 29.733 30.300 0.008 0.000 0.845 25 R HN 0.429 nan 8.270 nan 0.000 0.431 26 S N 0.442 116.152 115.700 0.017 0.000 2.368 26 S HA -0.238 4.232 4.470 0.000 0.000 0.226 26 S C 2.232 176.849 174.600 0.028 0.000 1.044 26 S CA 2.013 60.229 58.200 0.026 0.000 1.062 26 S CB -1.460 61.759 63.200 0.031 0.000 0.931 26 S HN 0.376 nan 8.310 nan 0.000 0.440 27 V N 1.061 120.988 119.914 0.021 0.000 2.392 27 V HA -0.050 4.070 4.120 0.000 0.000 0.249 27 V C 2.666 178.765 176.094 0.009 0.000 1.059 27 V CA 1.602 63.910 62.300 0.013 0.000 1.051 27 V CB -1.855 29.958 31.823 -0.016 0.000 0.658 27 V HN 0.612 nan 8.190 nan 0.000 0.455 28 A N 1.116 123.940 122.820 0.006 0.000 1.845 28 A HA -0.094 4.227 4.320 0.000 0.000 0.215 28 A C 2.173 179.774 177.584 0.029 0.000 1.195 28 A CA 2.219 54.261 52.037 0.009 0.000 0.616 28 A CB -0.789 18.213 19.000 0.004 0.000 0.832 28 A HN 0.558 nan 8.150 nan 0.000 0.443 29 I N 0.089 120.679 120.570 0.034 0.000 2.074 29 I HA -0.410 3.760 4.170 0.000 0.000 0.238 29 I C 2.989 179.142 176.117 0.059 0.000 1.037 29 I CA 1.634 62.963 61.300 0.049 0.000 1.301 29 I CB -0.594 37.431 38.000 0.042 0.000 1.016 29 I HN 0.395 nan 8.210 nan 0.000 0.400 30 A N 0.855 123.707 122.820 0.052 0.000 1.882 30 A HA -0.299 4.021 4.320 0.000 0.000 0.220 30 A C 2.375 179.998 177.584 0.066 0.000 1.253 30 A CA 2.404 54.476 52.037 0.059 0.000 0.664 30 A CB -1.265 17.771 19.000 0.059 0.000 0.838 30 A HN 0.545 nan 8.150 nan 0.000 0.460 31 L N -0.892 120.365 121.223 0.056 0.000 2.021 31 L HA -0.262 4.078 4.340 0.000 0.000 0.215 31 L C 2.552 179.482 176.870 0.101 0.000 1.074 31 L CA 3.025 57.902 54.840 0.062 0.000 0.760 31 L CB -0.921 41.159 42.059 0.034 0.000 0.889 31 L HN 0.530 nan 8.230 nan 0.000 0.433 32 R N 0.729 121.296 120.500 0.112 0.000 2.082 32 R HA -0.212 4.128 4.340 0.000 0.000 0.234 32 R C 1.968 178.421 176.300 0.254 0.000 1.136 32 R CA 2.452 58.671 56.100 0.198 0.000 0.935 32 R CB -0.762 29.646 30.300 0.180 0.000 0.842 32 R HN 0.486 nan 8.270 nan 0.000 0.430 33 N N 0.108 118.896 118.700 0.147 0.000 2.096 33 N HA -0.231 4.509 4.740 0.000 0.000 0.195 33 N C 1.627 177.169 175.510 0.053 0.000 1.017 33 N CA 1.896 54.990 53.050 0.074 0.000 0.870 33 N CB -0.164 38.349 38.487 0.044 0.000 1.024 33 N HN 0.169 nan 8.380 nan 0.000 0.434 34 R N -0.293 120.258 120.500 0.085 0.000 2.134 34 R HA -0.228 4.112 4.340 0.000 0.000 0.248 34 R C 2.013 178.363 176.300 0.083 0.000 1.143 34 R CA 1.835 57.972 56.100 0.063 0.000 0.957 34 R CB -0.970 29.381 30.300 0.086 0.000 0.867 34 R HN 0.525 nan 8.270 nan 0.000 0.441 35 W N 2.089 123.380 121.300 -0.015 0.000 2.353 35 W HA -0.197 4.463 4.660 0.000 0.000 0.319 35 W C 2.188 178.692 176.519 -0.025 0.000 1.207 35 W CA 1.494 58.829 57.345 -0.016 0.000 1.291 35 W CB -0.504 28.951 29.460 -0.007 0.000 1.159 35 W HN -0.054 nan 8.180 nan 0.000 0.478 36 R N 0.229 120.384 120.500 -0.575 0.000 2.113 36 R HA -0.218 4.122 4.340 0.000 0.000 0.244 36 R C 2.426 178.443 176.300 -0.471 0.000 1.142 36 R CA 1.869 57.460 56.100 -0.848 0.000 0.953 36 R CB -0.992 29.017 30.300 -0.485 0.000 0.860 36 R HN 0.289 nan 8.270 nan 0.000 0.438 37 R N 0.882 121.227 120.500 -0.258 0.000 2.171 37 R HA -0.132 4.208 4.340 0.000 0.000 0.226 37 R C 1.288 177.457 176.300 -0.218 0.000 1.113 37 R CA 1.598 57.586 56.100 -0.186 0.000 0.887 37 R CB -0.372 29.856 30.300 -0.121 0.000 0.830 37 R HN 0.079 nan 8.270 nan 0.000 0.432 38 M N 1.906 121.386 119.600 -0.199 0.000 3.445 38 M HA -0.047 4.433 4.480 0.000 0.000 0.224 38 M C -0.347 175.840 176.300 -0.189 0.000 1.551 38 M CA 1.063 56.250 55.300 -0.189 0.000 1.671 38 M CB 0.227 32.748 32.600 -0.133 0.000 1.159 38 M HN 0.137 nan 8.290 nan 0.000 0.547 39 Q N 2.101 121.763 119.800 -0.230 0.000 1.849 39 Q HA 0.184 4.524 4.340 0.000 0.000 0.187 39 Q C -1.177 174.702 176.000 -0.202 0.000 0.808 39 Q CA 0.161 55.829 55.803 -0.226 0.000 0.881 39 Q CB 0.319 28.817 28.738 -0.399 0.000 1.272 39 Q HN 0.693 nan 8.270 nan 0.000 0.378 40 L N -0.087 121.032 121.223 -0.175 0.000 2.961 40 L HA 0.538 4.878 4.340 0.000 0.000 0.229 40 L C 0.302 177.105 176.870 -0.112 0.000 2.040 40 L CA -0.967 53.789 54.840 -0.139 0.000 2.399 40 L CB 0.023 41.999 42.059 -0.139 0.000 2.432 40 L HN 0.064 nan 8.230 nan 0.000 0.587 41 N N -0.489 118.153 118.700 -0.097 0.000 2.370 41 N HA 0.151 4.891 4.740 0.000 0.000 0.303 41 N C 0.093 175.552 175.510 -0.085 0.000 1.103 41 N CA -0.519 52.484 53.050 -0.078 0.000 0.848 41 N CB 2.529 40.984 38.487 -0.054 0.000 1.235 41 N HN 0.523 nan 8.380 nan 0.000 0.496 42 E N 0.616 120.770 120.200 -0.076 0.000 2.172 42 E HA -0.380 3.970 4.350 0.000 0.000 0.213 42 E C 1.162 177.742 176.600 -0.035 0.000 1.051 42 E CA 2.400 58.760 56.400 -0.067 0.000 0.860 42 E CB 0.061 29.744 29.700 -0.027 0.000 0.755 42 E HN 0.806 nan 8.360 nan 0.000 0.462 43 E N 0.336 120.523 120.200 -0.022 0.000 2.045 43 E HA -0.242 4.108 4.350 0.000 0.000 0.212 43 E C 2.102 178.702 176.600 0.001 0.000 1.039 43 E CA 2.448 58.845 56.400 -0.005 0.000 0.860 43 E CB -0.337 29.357 29.700 -0.011 0.000 0.776 43 E HN 0.342 nan 8.360 nan 0.000 0.467 44 L N -0.825 120.385 121.223 -0.021 0.000 2.270 44 L HA 0.187 4.527 4.340 0.000 0.000 0.210 44 L C 2.773 179.623 176.870 -0.034 0.000 1.104 44 L CA 0.659 55.488 54.840 -0.018 0.000 0.804 44 L CB -0.589 41.449 42.059 -0.035 0.000 0.937 44 L HN 0.033 nan 8.230 nan 0.000 0.450 45 R N 0.409 120.853 120.500 -0.093 0.000 2.190 45 R HA -0.231 4.109 4.340 0.000 0.000 0.255 45 R C 0.550 176.738 176.300 -0.187 0.000 1.143 45 R CA 2.153 58.132 56.100 -0.202 0.000 0.965 45 R CB -0.324 29.799 30.300 -0.295 0.000 0.889 45 R HN 0.535 nan 8.270 nan 0.000 0.448 46 H N -1.599 117.483 119.070 0.020 0.000 2.500 46 H HA 0.199 4.755 4.556 0.000 0.000 0.243 46 H C -0.104 175.283 175.328 0.099 0.000 1.318 46 H CA -0.324 55.789 56.048 0.109 0.000 1.077 46 H CB 0.807 30.651 29.762 0.136 0.000 1.748 46 H HN 0.123 nan 8.280 nan 0.000 0.556 47 E N 0.978 121.276 120.200 0.164 0.000 2.703 47 E HA 0.073 4.424 4.350 0.000 0.000 0.214 47 E C -0.752 175.891 176.600 0.071 0.000 0.944 47 E CA 0.222 56.681 56.400 0.097 0.000 1.299 47 E CB 1.422 31.154 29.700 0.054 0.000 1.189 47 E HN 0.198 nan 8.360 nan 0.000 0.597 48 V N 1.762 121.722 119.914 0.077 0.000 2.347 48 V HA 0.314 4.434 4.120 0.000 0.000 0.280 48 V C 0.473 176.618 176.094 0.084 0.000 1.021 48 V CA -0.803 61.526 62.300 0.049 0.000 0.847 48 V CB 0.861 32.688 31.823 0.007 0.000 0.990 48 V HN 0.057 nan 8.190 nan 0.000 0.444 49 T N 5.935 120.532 114.554 0.072 0.000 2.769 49 T HA 0.258 4.609 4.350 0.000 0.000 0.293 49 T C -2.208 172.544 174.700 0.087 0.000 0.931 49 T CA -1.197 60.955 62.100 0.087 0.000 1.139 49 T CB 0.395 69.296 68.868 0.055 0.000 0.881 49 T HN 0.590 nan 8.240 nan 0.000 0.532 50 P HA 0.058 nan 4.420 nan 0.000 0.257 50 P C -0.253 177.110 177.300 0.104 0.000 1.189 50 P CA -0.100 63.064 63.100 0.106 0.000 0.780 50 P CB 0.120 31.902 31.700 0.136 0.000 0.772 51 K N 3.142 123.588 120.400 0.078 0.000 2.472 51 K HA 0.078 4.399 4.320 0.000 0.000 0.280 51 K C 0.291 176.950 176.600 0.099 0.000 1.028 51 K CA 0.473 56.804 56.287 0.072 0.000 1.045 51 K CB -0.046 32.486 32.500 0.053 0.000 0.902 51 K HN 0.362 nan 8.250 nan 0.000 0.478 52 N N 2.606 121.368 118.700 0.104 0.000 2.430 52 N HA 0.356 5.096 4.740 0.000 0.000 0.292 52 N C 0.036 175.615 175.510 0.114 0.000 1.051 52 N CA -0.530 52.604 53.050 0.141 0.000 0.917 52 N CB 1.249 39.836 38.487 0.166 0.000 1.164 52 N HN 0.381 nan 8.380 nan 0.000 0.484 53 I N 1.750 122.402 120.570 0.137 0.000 2.396 53 I HA 0.165 4.335 4.170 0.000 0.000 0.292 53 I C -0.067 176.133 176.117 0.138 0.000 0.999 53 I CA -0.764 60.609 61.300 0.122 0.000 1.310 53 I CB 1.128 39.205 38.000 0.128 0.000 1.404 53 I HN 0.207 nan 8.210 nan 0.000 0.496 54 L N 7.976 129.261 121.223 0.102 0.000 2.408 54 L HA 0.428 4.768 4.340 0.000 0.000 0.257 54 L C -0.344 176.594 176.870 0.113 0.000 1.053 54 L CA -0.324 54.578 54.840 0.105 0.000 0.922 54 L CB 0.562 42.651 42.059 0.050 0.000 1.261 54 L HN 0.474 nan 8.230 nan 0.000 0.458 55 M N 5.021 124.725 119.600 0.173 0.000 2.246 55 M HA 0.201 4.681 4.480 0.000 0.000 0.350 55 M C -0.355 176.053 176.300 0.181 0.000 1.406 55 M CA 0.770 56.175 55.300 0.176 0.000 1.089 55 M CB 0.430 33.184 32.600 0.256 0.000 1.782 55 M HN 0.487 nan 8.290 nan 0.000 0.457 56 I N 3.250 123.898 120.570 0.130 0.000 2.503 56 I HA 0.499 4.669 4.170 0.000 0.000 0.277 56 I C 0.335 176.532 176.117 0.133 0.000 1.078 56 I CA -0.332 61.059 61.300 0.152 0.000 1.184 56 I CB 0.944 38.954 38.000 0.017 0.000 1.353 56 I HN 0.809 nan 8.210 nan 0.000 0.490 57 G N 5.969 114.861 108.800 0.152 0.000 2.660 57 G HA2 0.686 4.646 3.960 0.000 0.000 0.290 57 G HA3 0.686 4.646 3.960 0.000 0.000 0.290 57 G C -3.365 171.590 174.900 0.092 0.000 1.432 57 G CA -1.082 44.081 45.100 0.105 0.000 0.807 57 G HN 0.092 nan 8.290 nan 0.000 0.485 58 P HA 0.297 nan 4.420 nan 0.000 0.284 58 P C 0.389 177.709 177.300 0.034 0.000 1.258 58 P CA 0.295 63.417 63.100 0.037 0.000 0.824 58 P CB 1.106 32.814 31.700 0.013 0.000 1.038 59 T N -1.904 112.666 114.554 0.027 0.000 3.558 59 T HA -0.239 4.111 4.350 0.000 0.000 0.391 59 T C 0.973 175.702 174.700 0.049 0.000 0.766 59 T CA 0.655 62.772 62.100 0.029 0.000 1.951 59 T CB -2.721 66.154 68.868 0.011 0.000 1.743 59 T HN 1.051 nan 8.240 nan 0.000 0.688 60 G N -0.419 108.429 108.800 0.081 0.000 2.485 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.315 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.315 60 G C 0.492 175.436 174.900 0.072 0.000 0.914 60 G CA 0.272 45.440 45.100 0.113 0.000 0.889 60 G HN 1.795 nan 8.290 nan 0.000 0.512 61 V N 0.269 120.210 119.914 0.046 0.000 2.054 61 V HA 0.478 4.598 4.120 0.000 0.000 0.243 61 V C 1.593 177.689 176.094 0.003 0.000 1.480 61 V CA 1.597 63.904 62.300 0.013 0.000 1.440 61 V CB -0.461 31.355 31.823 -0.012 0.000 1.489 61 V HN 1.716 nan 8.190 nan 0.000 0.502 62 G N 4.602 113.406 108.800 0.007 0.000 2.784 62 G HA2 -0.306 3.655 3.960 0.000 0.000 0.204 62 G HA3 -0.306 3.655 3.960 0.000 0.000 0.204 62 G C 1.130 176.014 174.900 -0.026 0.000 1.300 62 G CA 0.265 45.357 45.100 -0.014 0.000 0.863 62 G HN 0.707 nan 8.290 nan 0.000 0.541 63 K N 0.503 120.911 120.400 0.013 0.000 2.071 63 K HA -0.266 4.055 4.320 0.000 0.000 0.217 63 K C 2.200 178.709 176.600 -0.151 0.000 1.054 63 K CA 2.842 59.141 56.287 0.020 0.000 0.937 63 K CB -1.673 30.942 32.500 0.192 0.000 0.719 63 K HN 0.600 nan 8.250 nan 0.000 0.454 64 T N 1.162 115.688 114.554 -0.048 0.000 2.580 64 T HA -0.201 4.149 4.350 0.000 0.000 0.265 64 T C 1.893 176.458 174.700 -0.224 0.000 1.063 64 T CA 1.512 63.532 62.100 -0.132 0.000 1.170 64 T CB -0.385 68.536 68.868 0.088 0.000 0.863 64 T HN 0.271 nan 8.240 nan 0.000 0.418 65 E N 0.970 121.103 120.200 -0.111 0.000 2.033 65 E HA -0.115 4.235 4.350 0.000 0.000 0.199 65 E C 2.318 178.806 176.600 -0.186 0.000 1.011 65 E CA 1.127 57.459 56.400 -0.113 0.000 0.815 65 E CB -0.568 29.099 29.700 -0.055 0.000 0.755 65 E HN 0.527 nan 8.360 nan 0.000 0.451 66 I N 0.925 121.395 120.570 -0.167 0.000 2.103 66 I HA -0.411 3.759 4.170 0.000 0.000 0.241 66 I C 2.539 178.486 176.117 -0.284 0.000 1.036 66 I CA 1.752 62.948 61.300 -0.173 0.000 1.300 66 I CB -0.525 37.399 38.000 -0.126 0.000 1.010 66 I HN 0.100 nan 8.210 nan 0.000 0.406 67 A N 0.414 122.978 122.820 -0.426 0.000 1.873 67 A HA -0.282 4.038 4.320 0.000 0.000 0.218 67 A C 2.337 179.392 177.584 -0.882 0.000 1.193 67 A CA 2.176 53.831 52.037 -0.637 0.000 0.629 67 A CB -0.779 17.689 19.000 -0.886 0.000 0.826 67 A HN 0.345 nan 8.150 nan 0.000 0.447 68 R N -1.309 118.738 120.500 -0.754 0.000 2.132 68 R HA -0.222 4.118 4.340 0.000 0.000 0.233 68 R C 2.514 178.565 176.300 -0.414 0.000 1.125 68 R CA 2.099 57.848 56.100 -0.584 0.000 0.914 68 R CB -0.410 29.792 30.300 -0.164 0.000 0.845 68 R HN 0.499 nan 8.270 nan 0.000 0.431 69 R N 1.232 121.571 120.500 -0.270 0.000 2.115 69 R HA -0.198 4.142 4.340 0.000 0.000 0.239 69 R C 2.138 178.322 176.300 -0.193 0.000 1.133 69 R CA 2.031 58.014 56.100 -0.195 0.000 0.935 69 R CB -1.139 29.084 30.300 -0.129 0.000 0.853 69 R HN 0.359 nan 8.270 nan 0.000 0.433 70 L N -0.269 120.827 121.223 -0.211 0.000 1.965 70 L HA -0.295 4.045 4.340 0.000 0.000 0.226 70 L C 2.224 178.985 176.870 -0.181 0.000 1.083 70 L CA 2.703 57.439 54.840 -0.174 0.000 0.790 70 L CB -0.934 41.014 42.059 -0.185 0.000 0.898 70 L HN 0.396 nan 8.230 nan 0.000 0.439 71 A N -0.679 121.971 122.820 -0.284 0.000 1.958 71 A HA -0.336 3.984 4.320 0.000 0.000 0.221 71 A C 2.221 179.726 177.584 -0.132 0.000 1.178 71 A CA 2.403 54.308 52.037 -0.220 0.000 0.642 71 A CB -0.707 18.071 19.000 -0.370 0.000 0.816 71 A HN 0.558 nan 8.150 nan 0.000 0.453 72 K N 0.075 120.383 120.400 -0.154 0.000 1.969 72 K HA -0.140 4.180 4.320 0.000 0.000 0.216 72 K C 1.922 178.479 176.600 -0.072 0.000 1.048 72 K CA 1.970 58.200 56.287 -0.094 0.000 0.948 72 K CB -0.779 31.655 32.500 -0.109 0.000 0.726 72 K HN 0.547 nan 8.250 nan 0.000 0.442 73 L N -1.268 119.910 121.223 -0.075 0.000 2.079 73 L HA 0.018 4.358 4.340 0.000 0.000 0.210 73 L C 2.120 178.965 176.870 -0.042 0.000 1.081 73 L CA 2.067 56.878 54.840 -0.049 0.000 0.752 73 L CB -1.065 40.972 42.059 -0.036 0.000 0.896 73 L HN 0.088 nan 8.230 nan 0.000 0.433 74 A N -0.037 122.755 122.820 -0.047 0.000 2.239 74 A HA -0.092 4.228 4.320 0.000 0.000 0.209 74 A C 0.865 178.437 177.584 -0.020 0.000 1.171 74 A CA 0.477 52.498 52.037 -0.027 0.000 0.768 74 A CB -1.017 17.969 19.000 -0.023 0.000 0.790 74 A HN 0.741 nan 8.150 nan 0.000 0.478 75 N N -1.160 117.520 118.700 -0.033 0.000 2.473 75 N HA -0.083 4.657 4.740 0.000 0.000 0.298 75 N C -0.459 175.034 175.510 -0.028 0.000 1.390 75 N CA 0.482 53.512 53.050 -0.034 0.000 0.659 75 N CB -0.858 37.604 38.487 -0.043 0.000 0.968 75 N HN 1.210 nan 8.380 nan 0.000 0.508 76 A N 3.703 126.517 122.820 -0.009 0.000 2.569 76 A HA 0.535 4.856 4.320 0.000 0.000 0.292 76 A C -2.920 174.699 177.584 0.057 0.000 1.032 76 A CA -0.884 51.165 52.037 0.019 0.000 0.669 76 A CB 1.351 20.388 19.000 0.062 0.000 1.290 76 A HN 0.289 nan 8.150 nan 0.000 0.422 77 P HA 0.361 nan 4.420 nan 0.000 0.265 77 P C -0.982 176.415 177.300 0.161 0.000 1.222 77 P CA 0.527 63.677 63.100 0.084 0.000 0.767 77 P CB -0.045 31.684 31.700 0.048 0.000 0.801 78 F N 5.290 125.232 119.950 -0.014 0.000 2.541 78 F HA 0.728 5.255 4.527 0.000 0.000 0.331 78 F C -0.454 175.352 175.800 0.009 0.000 1.057 78 F CA -1.838 56.157 58.000 -0.008 0.000 0.975 78 F CB 1.354 40.344 39.000 -0.016 0.000 1.246 78 F HN 0.252 nan 8.300 nan 0.000 0.484 79 I N 4.145 124.088 120.570 -1.045 0.000 2.690 79 I HA 0.224 4.394 4.170 0.000 0.000 0.286 79 I C -1.878 173.772 176.117 -0.779 0.000 1.313 79 I CA -0.680 60.194 61.300 -0.710 0.000 1.070 79 I CB 1.281 39.116 38.000 -0.275 0.000 1.323 79 I HN 0.694 nan 8.210 nan 0.000 0.432 80 K N 7.212 127.291 120.400 -0.535 0.000 2.258 80 K HA 0.655 4.975 4.320 0.000 0.000 0.284 80 K C -1.944 174.626 176.600 -0.050 0.000 1.051 80 K CA -0.251 55.937 56.287 -0.165 0.000 0.923 80 K CB 1.433 33.930 32.500 -0.005 0.000 1.046 80 K HN 0.414 nan 8.250 nan 0.000 0.474 81 V N 3.936 123.859 119.914 0.015 0.000 2.577 81 V HA 0.194 4.314 4.120 0.000 0.000 0.303 81 V C -0.988 175.159 176.094 0.088 0.000 1.042 81 V CA -0.872 61.475 62.300 0.078 0.000 0.872 81 V CB 1.677 33.578 31.823 0.130 0.000 0.998 81 V HN 0.859 nan 8.190 nan 0.000 0.423 82 E N 2.842 123.111 120.200 0.115 0.000 2.194 82 E HA 0.572 4.922 4.350 0.000 0.000 0.284 82 E C 0.988 177.714 176.600 0.210 0.000 1.035 82 E CA 0.527 56.979 56.400 0.087 0.000 0.836 82 E CB 1.652 31.371 29.700 0.032 0.000 1.070 82 E HN 0.781 nan 8.360 nan 0.000 0.401 83 A N 3.256 126.143 122.820 0.112 0.000 1.863 83 A HA -0.315 4.005 4.320 0.000 0.000 0.218 83 A C 2.055 179.793 177.584 0.255 0.000 1.233 83 A CA 2.759 54.870 52.037 0.122 0.000 0.655 83 A CB -1.519 17.474 19.000 -0.012 0.000 0.839 83 A HN 0.789 nan 8.150 nan 0.000 0.454 84 T N -0.567 114.056 114.554 0.115 0.000 2.751 84 T HA -0.248 4.102 4.350 0.000 0.000 0.268 84 T C 1.601 176.360 174.700 0.097 0.000 1.045 84 T CA 1.590 63.743 62.100 0.088 0.000 1.142 84 T CB -0.436 68.445 68.868 0.021 0.000 0.851 84 T HN 0.495 nan 8.240 nan 0.000 0.474 85 K N 0.412 120.846 120.400 0.057 0.000 2.589 85 K HA -0.071 4.249 4.320 0.000 0.000 0.195 85 K C 0.189 176.496 176.600 -0.489 0.000 1.042 85 K CA 0.775 56.932 56.287 -0.217 0.000 0.940 85 K CB -0.334 31.956 32.500 -0.350 0.000 0.776 85 K HN 0.559 nan 8.250 nan 0.000 0.487 86 F N -1.106 118.844 119.950 -0.000 0.000 2.746 86 F HA 0.128 4.655 4.527 0.000 0.000 0.320 86 F C 0.481 176.292 175.800 0.019 0.000 1.097 86 F CA -0.561 57.449 58.000 0.017 0.000 1.195 86 F CB 0.789 39.794 39.000 0.008 0.000 1.056 86 F HN -0.282 nan 8.300 nan 0.000 0.562 87 T N 1.560 116.199 114.554 0.141 0.000 2.882 87 T HA 0.380 4.730 4.350 0.000 0.000 0.287 87 T C -0.377 174.354 174.700 0.052 0.000 0.992 87 T CA -0.247 61.905 62.100 0.086 0.000 1.076 87 T CB 1.264 70.167 68.868 0.058 0.000 0.961 87 T HN 0.023 nan 8.240 nan 0.000 0.490 88 E N 0.276 120.502 120.200 0.042 0.000 8.643 88 E HA -0.148 4.202 4.350 0.000 0.000 0.478 88 E C 0.190 176.805 176.600 0.026 0.000 1.175 88 E CA 0.194 56.610 56.400 0.026 0.000 2.097 88 E CB -0.681 29.029 29.700 0.016 0.000 1.001 88 E HN 0.637 nan 8.360 nan 0.000 0.262 89 V N -0.317 119.601 119.914 0.006 0.000 3.840 89 V HA 0.417 4.537 4.120 0.000 0.000 0.300 89 V C 1.694 177.769 176.094 -0.032 0.000 1.124 89 V CA 1.803 64.093 62.300 -0.016 0.000 1.229 89 V CB 0.066 31.870 31.823 -0.032 0.000 1.114 89 V HN 1.773 nan 8.190 nan 0.000 0.491 90 G N 0.173 108.903 108.800 -0.116 0.000 4.677 90 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 90 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 90 G C -0.291 174.305 174.900 -0.508 0.000 1.506 90 G CA 0.447 45.378 45.100 -0.282 0.000 1.016 90 G HN 1.457 nan 8.290 nan 0.000 0.653 91 Y N 0.587 120.868 120.300 -0.032 0.000 2.344 91 Y HA 0.603 5.153 4.550 0.000 0.000 0.328 91 Y C 0.718 176.622 175.900 0.007 0.000 1.067 91 Y CA -0.444 57.641 58.100 -0.025 0.000 1.247 91 Y CB 1.568 39.987 38.460 -0.068 0.000 1.113 91 Y HN 0.365 nan 8.280 nan 0.000 0.465 92 V N 0.562 120.571 119.914 0.157 0.000 4.590 92 V HA 0.367 4.487 4.120 0.000 0.000 0.180 92 V C 1.998 178.200 176.094 0.179 0.000 1.032 92 V CA 0.550 62.944 62.300 0.158 0.000 1.463 92 V CB -0.621 31.254 31.823 0.087 0.000 2.093 92 V HN 0.745 nan 8.190 nan 0.000 0.413 93 G N -0.020 108.846 108.800 0.111 0.000 2.491 93 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 93 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 93 G C 1.437 176.403 174.900 0.109 0.000 1.180 93 G CA 1.601 46.755 45.100 0.090 0.000 0.774 93 G HN 0.435 nan 8.290 nan 0.000 0.562 94 K N 0.526 120.990 120.400 0.108 0.000 2.515 94 K HA 0.050 4.370 4.320 0.000 0.000 0.196 94 K C 2.141 178.838 176.600 0.162 0.000 1.038 94 K CA 0.943 57.298 56.287 0.112 0.000 0.967 94 K CB -0.010 32.547 32.500 0.094 0.000 0.780 94 K HN 0.558 nan 8.250 nan 0.000 0.483 95 E N -0.976 119.359 120.200 0.224 0.000 2.166 95 E HA -0.052 4.298 4.350 0.000 0.000 0.192 95 E C 1.626 178.523 176.600 0.495 0.000 0.967 95 E CA 0.290 56.861 56.400 0.285 0.000 0.840 95 E CB 0.196 30.040 29.700 0.240 0.000 0.795 95 E HN 0.068 nan 8.360 nan 0.000 0.470 96 V N 1.780 121.949 119.914 0.425 0.000 2.392 96 V HA -0.232 3.888 4.120 0.000 0.000 0.249 96 V C 1.132 177.263 176.094 0.062 0.000 1.059 96 V CA 2.377 64.729 62.300 0.086 0.000 1.051 96 V CB -0.266 31.504 31.823 -0.088 0.000 0.658 96 V HN 0.244 nan 8.190 nan 0.000 0.455 97 D N -0.505 119.956 120.400 0.101 0.000 2.269 97 D HA -0.088 4.552 4.640 0.000 0.000 0.208 97 D C 2.360 178.722 176.300 0.103 0.000 0.963 97 D CA 1.251 55.297 54.000 0.077 0.000 0.864 97 D CB -0.139 40.700 40.800 0.065 0.000 0.936 97 D HN 0.645 nan 8.370 nan 0.000 0.505 98 S N 0.514 116.304 115.700 0.151 0.000 2.359 98 S HA -0.243 4.227 4.470 0.000 0.000 0.223 98 S C 2.113 176.785 174.600 0.120 0.000 1.039 98 S CA 0.915 59.192 58.200 0.128 0.000 1.042 98 S CB -0.791 62.489 63.200 0.133 0.000 0.915 98 S HN 0.319 nan 8.310 nan 0.000 0.439 99 I N 1.408 122.080 120.570 0.171 0.000 2.203 99 I HA -0.343 3.827 4.170 0.000 0.000 0.237 99 I C 2.423 178.583 176.117 0.071 0.000 0.993 99 I CA 2.076 63.452 61.300 0.127 0.000 1.277 99 I CB -0.830 37.226 38.000 0.094 0.000 0.984 99 I HN 0.297 nan 8.210 nan 0.000 0.402 100 I N 0.246 120.862 120.570 0.075 0.000 2.045 100 I HA -0.327 3.843 4.170 0.000 0.000 0.233 100 I C 2.682 178.830 176.117 0.053 0.000 1.048 100 I CA 1.909 63.244 61.300 0.059 0.000 1.313 100 I CB -0.799 37.244 38.000 0.073 0.000 1.043 100 I HN 0.206 nan 8.210 nan 0.000 0.393 101 R N 0.830 121.366 120.500 0.061 0.000 2.196 101 R HA -0.318 4.022 4.340 0.000 0.000 0.244 101 R C 1.963 178.295 176.300 0.053 0.000 1.121 101 R CA 2.745 58.881 56.100 0.059 0.000 0.930 101 R CB -0.912 29.419 30.300 0.053 0.000 0.890 101 R HN 0.398 nan 8.270 nan 0.000 0.435 102 D N 0.820 121.244 120.400 0.042 0.000 2.177 102 D HA -0.266 4.374 4.640 0.000 0.000 0.189 102 D C 2.008 178.318 176.300 0.017 0.000 1.002 102 D CA 1.832 55.846 54.000 0.023 0.000 0.845 102 D CB -0.718 40.089 40.800 0.013 0.000 0.960 102 D HN 0.467 nan 8.370 nan 0.000 0.447 103 L N 0.727 121.955 121.223 0.007 0.000 1.990 103 L HA -0.235 4.105 4.340 0.000 0.000 0.213 103 L C 2.155 179.035 176.870 0.017 0.000 1.072 103 L CA 2.840 57.676 54.840 -0.006 0.000 0.755 103 L CB -1.131 40.914 42.059 -0.024 0.000 0.889 103 L HN 0.034 nan 8.230 nan 0.000 0.432 104 T N -0.477 114.100 114.554 0.037 0.000 2.685 104 T HA -0.230 4.120 4.350 0.000 0.000 0.268 104 T C 1.432 176.168 174.700 0.060 0.000 1.034 104 T CA 1.732 63.865 62.100 0.056 0.000 1.149 104 T CB -0.777 68.147 68.868 0.094 0.000 0.860 104 T HN 0.556 nan 8.240 nan 0.000 0.449 105 D N 1.958 122.411 120.400 0.088 0.000 2.103 105 D HA 0.072 4.712 4.640 0.000 0.000 0.199 105 D C 2.442 178.766 176.300 0.041 0.000 0.978 105 D CA 1.190 55.256 54.000 0.110 0.000 0.829 105 D CB -0.672 40.195 40.800 0.112 0.000 0.981 105 D HN 0.500 nan 8.370 nan 0.000 0.464 106 A N 0.858 123.692 122.820 0.023 0.000 2.186 106 A HA 0.055 4.375 4.320 0.000 0.000 0.219 106 A C 2.125 179.711 177.584 0.003 0.000 1.159 106 A CA 1.735 53.777 52.037 0.008 0.000 0.680 106 A CB -0.326 18.671 19.000 -0.005 0.000 0.787 106 A HN 0.261 nan 8.150 nan 0.000 0.467 107 A N -1.171 121.648 122.820 -0.003 0.000 1.881 107 A HA 0.176 4.496 4.320 0.000 0.000 0.210 107 A C 2.084 179.637 177.584 -0.052 0.000 1.239 107 A CA 0.999 53.025 52.037 -0.017 0.000 0.629 107 A CB -1.036 17.959 19.000 -0.010 0.000 0.906 107 A HN 0.578 nan 8.150 nan 0.000 0.460 108 V N 1.458 121.311 119.914 -0.101 0.000 2.439 108 V HA -0.345 3.775 4.120 0.000 0.000 0.253 108 V C 2.572 178.607 176.094 -0.098 0.000 1.074 108 V CA 3.099 65.287 62.300 -0.187 0.000 1.076 108 V CB -0.670 30.885 31.823 -0.447 0.000 0.664 108 V HN 0.852 nan 8.190 nan 0.000 0.461 109 K N -0.799 119.573 120.400 -0.047 0.000 2.103 109 K HA -0.089 4.231 4.320 0.000 0.000 0.204 109 K C 2.067 178.654 176.600 -0.021 0.000 1.052 109 K CA 1.873 58.148 56.287 -0.020 0.000 0.945 109 K CB -0.550 31.950 32.500 -0.001 0.000 0.722 109 K HN 0.370 nan 8.250 nan 0.000 0.443 110 M N 0.857 120.443 119.600 -0.023 0.000 2.066 110 M HA -0.144 4.337 4.480 0.000 0.000 0.259 110 M C 2.008 178.290 176.300 -0.030 0.000 1.074 110 M CA 1.669 56.957 55.300 -0.020 0.000 1.114 110 M CB -0.235 32.355 32.600 -0.015 0.000 1.306 110 M HN 0.083 nan 8.290 nan 0.000 0.411 111 V N 0.065 119.953 119.914 -0.043 0.000 2.660 111 V HA -0.306 3.814 4.120 0.000 0.000 0.257 111 V C 2.279 178.350 176.094 -0.037 0.000 1.088 111 V CA 1.789 64.062 62.300 -0.046 0.000 1.106 111 V CB -0.817 30.971 31.823 -0.059 0.000 0.686 111 V HN 0.436 nan 8.190 nan 0.000 0.481 112 R N -0.037 120.443 120.500 -0.034 0.000 2.066 112 R HA -0.064 4.276 4.340 0.000 0.000 0.224 112 R C 2.221 178.513 176.300 -0.013 0.000 1.122 112 R CA 1.388 57.475 56.100 -0.022 0.000 0.974 112 R CB -0.149 30.139 30.300 -0.019 0.000 0.871 112 R HN 0.526 nan 8.270 nan 0.000 0.435 113 V N -0.820 119.087 119.914 -0.012 0.000 3.026 113 V HA -0.167 3.954 4.120 0.000 0.000 0.265 113 V C 1.146 177.235 176.094 -0.008 0.000 1.121 113 V CA 1.514 63.809 62.300 -0.007 0.000 1.142 113 V CB -0.290 31.529 31.823 -0.006 0.000 0.730 113 V HN 0.348 nan 8.190 nan 0.000 0.503 114 Q N 0.748 120.539 119.800 -0.014 0.000 2.511 114 Q HA 0.462 4.803 4.340 0.000 0.000 0.236 114 Q C 2.346 178.338 176.000 -0.014 0.000 0.893 114 Q CA 0.855 56.648 55.803 -0.016 0.000 0.947 114 Q CB -0.220 28.502 28.738 -0.025 0.000 1.110 114 Q HN 0.567 nan 8.270 nan 0.000 0.591 115 A N 0.833 123.644 122.820 -0.016 0.000 2.076 115 A HA -0.169 4.151 4.320 0.000 0.000 0.220 115 A C 1.960 179.543 177.584 -0.002 0.000 1.160 115 A CA 1.189 53.219 52.037 -0.012 0.000 0.653 115 A CB -0.338 18.654 19.000 -0.014 0.000 0.801 115 A HN 0.373 nan 8.150 nan 0.000 0.455 116 I N -0.986 119.585 120.570 0.001 0.000 2.867 116 I HA -0.021 4.149 4.170 0.000 0.000 0.265 116 I C 2.072 178.199 176.117 0.017 0.000 1.162 116 I CA 1.131 62.438 61.300 0.010 0.000 1.471 116 I CB -0.216 37.790 38.000 0.009 0.000 1.123 116 I HN 0.376 nan 8.210 nan 0.000 0.440 117 E N 0.817 121.023 120.200 0.010 0.000 2.118 117 E HA -0.257 4.093 4.350 0.000 0.000 0.195 117 E C 1.857 178.467 176.600 0.017 0.000 0.992 117 E CA 1.104 57.513 56.400 0.014 0.000 0.804 117 E CB 0.078 29.779 29.700 0.003 0.000 0.741 117 E HN 0.292 nan 8.360 nan 0.000 0.458 118 K N 0.674 121.076 120.400 0.003 0.000 2.031 118 K HA -0.014 4.306 4.320 0.000 0.000 0.205 118 K C 1.399 178.005 176.600 0.010 0.000 1.049 118 K CA 0.609 56.890 56.287 -0.011 0.000 0.939 118 K CB -0.336 32.151 32.500 -0.021 0.000 0.717 118 K HN 0.095 nan 8.250 nan 0.000 0.438 119 N N 1.598 120.314 118.700 0.027 0.000 2.416 119 N HA -0.012 4.728 4.740 0.000 0.000 0.215 119 N C 0.335 175.895 175.510 0.083 0.000 1.208 119 N CA 0.173 53.254 53.050 0.053 0.000 0.834 119 N CB 0.161 38.669 38.487 0.036 0.000 1.072 119 N HN 0.090 nan 8.380 nan 0.000 0.472 120 R N -0.383 120.180 120.500 0.105 0.000 2.547 120 R HA 0.062 4.402 4.340 0.000 0.000 0.258 120 R C 0.182 176.604 176.300 0.205 0.000 1.115 120 R CA 0.072 56.241 56.100 0.116 0.000 1.152 120 R CB 0.127 30.484 30.300 0.095 0.000 1.221 120 R HN 0.248 nan 8.270 nan 0.000 0.539 121 Y N -0.849 119.450 120.300 -0.001 0.000 2.678 121 Y HA 0.173 4.723 4.550 0.000 0.000 0.274 121 Y C 1.750 177.651 175.900 0.002 0.000 1.114 121 Y CA 0.202 58.301 58.100 -0.001 0.000 1.274 121 Y CB 0.399 38.859 38.460 -0.000 0.000 1.438 121 Y HN -0.182 nan 8.280 nan 0.000 0.493 122 R N 0.301 120.895 120.500 0.156 0.000 2.346 122 R HA 0.044 4.384 4.340 0.000 0.000 0.199 122 R C 1.551 177.872 176.300 0.035 0.000 1.015 122 R CA 0.701 56.848 56.100 0.078 0.000 1.058 122 R CB -0.041 30.305 30.300 0.078 0.000 0.921 122 R HN 0.347 nan 8.270 nan 0.000 0.475 123 A N 0.930 123.765 122.820 0.025 0.000 1.884 123 A HA -0.095 4.225 4.320 0.000 0.000 0.212 123 A C 1.836 179.409 177.584 -0.018 0.000 1.265 123 A CA 0.658 52.700 52.037 0.007 0.000 0.626 123 A CB -0.191 18.817 19.000 0.013 0.000 0.943 123 A HN 0.366 nan 8.150 nan 0.000 0.466 124 E N 0.899 121.073 120.200 -0.044 0.000 2.152 124 E HA -0.171 4.180 4.350 0.000 0.000 0.192 124 E C 1.600 178.151 176.600 -0.081 0.000 0.983 124 E CA 1.514 57.875 56.400 -0.066 0.000 0.818 124 E CB -0.389 29.257 29.700 -0.090 0.000 0.758 124 E HN 0.770 nan 8.360 nan 0.000 0.467 125 E N 1.516 121.656 120.200 -0.100 0.000 2.107 125 E HA -0.091 4.259 4.350 0.000 0.000 0.191 125 E C 1.784 178.361 176.600 -0.039 0.000 0.982 125 E CA 1.008 57.353 56.400 -0.092 0.000 0.809 125 E CB -0.225 29.409 29.700 -0.111 0.000 0.756 125 E HN 0.400 nan 8.360 nan 0.000 0.459 126 L N -0.095 121.116 121.223 -0.020 0.000 2.567 126 L HA 0.347 4.687 4.340 0.000 0.000 0.225 126 L C 2.053 178.921 176.870 -0.003 0.000 1.119 126 L CA 0.435 55.274 54.840 -0.001 0.000 0.871 126 L CB 0.042 42.108 42.059 0.012 0.000 1.036 126 L HN 0.276 nan 8.230 nan 0.000 0.459 127 A N 0.488 123.299 122.820 -0.015 0.000 2.147 127 A HA -0.058 4.262 4.320 0.000 0.000 0.211 127 A C 2.088 179.662 177.584 -0.017 0.000 1.160 127 A CA 0.572 52.601 52.037 -0.013 0.000 0.781 127 A CB 0.008 18.996 19.000 -0.019 0.000 0.842 127 A HN 0.529 nan 8.150 nan 0.000 0.475 128 E N -0.620 119.565 120.200 -0.026 0.000 2.132 128 E HA 0.001 4.351 4.350 0.000 0.000 0.193 128 E C 1.630 178.224 176.600 -0.011 0.000 0.951 128 E CA 0.575 56.956 56.400 -0.032 0.000 0.843 128 E CB -0.498 29.168 29.700 -0.057 0.000 0.807 128 E HN 0.529 nan 8.360 nan 0.000 0.467 129 E N 0.816 121.014 120.200 -0.003 0.000 2.204 129 E HA -0.167 4.183 4.350 0.000 0.000 0.195 129 E C 2.193 178.812 176.600 0.032 0.000 0.990 129 E CA 0.706 57.118 56.400 0.020 0.000 0.821 129 E CB 0.087 29.799 29.700 0.019 0.000 0.750 129 E HN 0.103 nan 8.360 nan 0.000 0.477 130 R N 0.779 121.293 120.500 0.022 0.000 2.090 130 R HA -0.064 4.276 4.340 0.000 0.000 0.228 130 R C 2.115 178.435 176.300 0.034 0.000 1.110 130 R CA 1.305 57.420 56.100 0.025 0.000 0.973 130 R CB -0.101 30.209 30.300 0.016 0.000 0.869 130 R HN 0.260 nan 8.270 nan 0.000 0.440 131 I N -1.973 118.617 120.570 0.034 0.000 3.875 131 I HA 0.177 4.348 4.170 0.000 0.000 0.329 131 I C 0.793 176.964 176.117 0.091 0.000 1.295 131 I CA -0.017 61.312 61.300 0.049 0.000 1.129 131 I CB 0.375 38.392 38.000 0.028 0.000 1.008 131 I HN 0.060 nan 8.210 nan 0.000 0.413 132 L N 0.845 122.125 121.223 0.095 0.000 2.477 132 L HA 0.223 4.563 4.340 0.000 0.000 0.220 132 L C 0.633 177.648 176.870 0.241 0.000 1.106 132 L CA 1.282 56.221 54.840 0.165 0.000 0.851 132 L CB -0.208 41.908 42.059 0.094 0.000 0.994 132 L HN 0.150 nan 8.230 nan 0.000 0.462 133 D N 0.472 120.952 120.400 0.133 0.000 3.134 133 D HA 0.230 4.870 4.640 0.000 0.000 0.248 133 D C -0.647 175.686 176.300 0.056 0.000 1.273 133 D CA 0.345 54.395 54.000 0.082 0.000 0.904 133 D CB 0.002 40.831 40.800 0.048 0.000 1.089 133 D HN 0.037 nan 8.370 nan 0.000 0.478 134 V N -1.670 118.293 119.914 0.082 0.000 2.697 134 V HA 0.563 4.683 4.120 0.000 0.000 0.300 134 V C -0.327 175.729 176.094 -0.063 0.000 1.115 134 V CA -0.793 61.525 62.300 0.030 0.000 0.912 134 V CB 2.227 34.094 31.823 0.075 0.000 1.024 134 V HN 0.070 nan 8.190 nan 0.000 0.431 135 L N 3.804 124.926 121.223 -0.169 0.000 1.344 135 L HA 0.169 4.509 4.340 0.000 0.000 0.042 135 L C -0.885 175.835 176.870 -0.250 0.000 1.683 135 L CA 1.380 56.050 54.840 -0.283 0.000 1.025 135 L CB -0.678 40.924 42.059 -0.762 0.000 1.890 135 L HN 0.992 nan 8.230 nan 0.000 0.402 136 I N 1.388 121.759 120.570 -0.333 0.000 2.517 136 I HA 0.518 4.689 4.170 0.000 0.000 0.280 136 I C -2.420 173.596 176.117 -0.169 0.000 1.061 136 I CA -1.453 59.722 61.300 -0.209 0.000 1.091 136 I CB 1.456 39.339 38.000 -0.195 0.000 1.205 136 I HN 0.133 nan 8.210 nan 0.000 0.459 137 P HA 0.332 nan 4.420 nan 0.000 0.271 137 P C -2.059 175.210 177.300 -0.051 0.000 1.218 137 P CA -0.779 62.279 63.100 -0.069 0.000 0.780 137 P CB 0.686 32.358 31.700 -0.047 0.000 0.901 138 P HA 0.141 nan 4.420 nan 0.000 0.209 138 P C 0.179 177.472 177.300 -0.011 0.000 1.201 138 P CA 0.862 63.951 63.100 -0.018 0.000 0.911 138 P CB 0.101 31.798 31.700 -0.004 0.000 0.758 139 A N -1.421 121.397 122.820 -0.002 0.000 2.583 139 A HA 0.661 4.981 4.320 0.000 0.000 0.299 139 A C -0.487 177.101 177.584 0.005 0.000 1.258 139 A CA -0.425 51.614 52.037 0.002 0.000 0.682 139 A CB 0.584 19.589 19.000 0.008 0.000 1.332 139 A HN -0.020 nan 8.150 nan 0.000 0.485 140 K N 0.181 120.586 120.400 0.008 0.000 3.012 140 K HA 0.266 4.587 4.320 0.000 0.000 0.207 140 K C -1.097 175.514 176.600 0.019 0.000 1.130 140 K CA 0.090 56.382 56.287 0.009 0.000 1.021 140 K CB -0.054 32.446 32.500 -0.001 0.000 0.736 140 K HN 0.618 nan 8.250 nan 0.000 0.448 141 N N 0.967 119.686 118.700 0.031 0.000 2.682 141 N HA 0.211 4.951 4.740 0.000 0.000 0.252 141 N C -1.591 173.962 175.510 0.072 0.000 1.081 141 N CA -0.596 52.481 53.050 0.045 0.000 0.844 141 N CB 1.032 39.539 38.487 0.035 0.000 1.167 141 N HN 0.160 nan 8.380 nan 0.000 0.523 142 N N -0.251 118.513 118.700 0.107 0.000 2.629 142 N HA 0.434 5.174 4.740 0.000 0.000 0.279 142 N C -0.900 174.796 175.510 0.311 0.000 1.344 142 N CA -0.797 52.365 53.050 0.186 0.000 0.789 142 N CB 0.871 39.488 38.487 0.217 0.000 1.508 142 N HN 0.299 nan 8.380 nan 0.000 0.516 143 W N -0.517 120.785 121.300 0.004 0.000 4.233 143 W HA -0.169 4.491 4.660 0.000 0.000 0.328 143 W C 1.292 177.813 176.519 0.003 0.000 1.212 143 W CA 0.948 58.295 57.345 0.004 0.000 0.752 143 W CB -1.657 27.805 29.460 0.004 0.000 2.277 143 W HN 0.791 nan 8.180 nan 0.000 1.465 144 G N -1.467 107.423 108.800 0.149 0.000 2.459 144 G HA2 0.016 3.976 3.960 0.000 0.000 0.213 144 G HA3 0.016 3.976 3.960 0.000 0.000 0.213 144 G C 0.816 175.738 174.900 0.037 0.000 1.155 144 G CA 0.508 45.662 45.100 0.090 0.000 0.811 144 G HN 0.086 nan 8.290 nan 0.000 0.534 145 Q N -0.794 119.009 119.800 0.005 0.000 2.215 145 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 145 Q C 0.409 176.364 176.000 -0.074 0.000 0.972 145 Q CA -0.303 55.485 55.803 -0.026 0.000 0.889 145 Q CB 1.609 30.333 28.738 -0.023 0.000 1.281 145 Q HN 0.033 nan 8.270 nan 0.000 0.456 146 T N 0.416 114.928 114.554 -0.071 0.000 3.001 146 T HA 0.050 4.400 4.350 0.000 0.000 0.251 146 T C 0.713 175.357 174.700 -0.093 0.000 1.040 146 T CA 0.588 62.626 62.100 -0.102 0.000 0.985 146 T CB 0.435 69.258 68.868 -0.074 0.000 1.011 146 T HN 0.635 nan 8.240 nan 0.000 0.509 147 E N -0.366 119.794 120.200 -0.067 0.000 2.665 147 E HA 0.185 4.535 4.350 0.000 0.000 0.225 147 E C 0.337 176.911 176.600 -0.044 0.000 0.922 147 E CA -0.159 56.208 56.400 -0.054 0.000 1.242 147 E CB 0.587 30.263 29.700 -0.039 0.000 1.197 147 E HN 0.124 nan 8.360 nan 0.000 0.581 148 Q N 1.712 121.486 119.800 -0.042 0.000 2.523 148 Q HA 0.197 4.538 4.340 0.000 0.000 0.251 148 Q C -1.536 174.447 176.000 -0.028 0.000 1.033 148 Q CA -0.253 55.533 55.803 -0.028 0.000 0.746 148 Q CB 1.400 30.128 28.738 -0.017 0.000 1.189 148 Q HN 0.172 nan 8.270 nan 0.000 0.508 149 Q N 3.211 122.993 119.800 -0.030 0.000 3.258 149 Q HA 0.120 4.460 4.340 0.000 0.000 0.214 149 Q C -1.470 174.524 176.000 -0.010 0.000 0.873 149 Q CA 0.058 55.848 55.803 -0.022 0.000 0.752 149 Q CB 0.724 29.431 28.738 -0.051 0.000 1.396 149 Q HN 0.853 nan 8.270 nan 0.000 0.463 150 Q N 1.081 120.882 119.800 0.002 0.000 2.680 150 Q HA 0.241 4.581 4.340 0.000 0.000 0.249 150 Q C -0.825 175.181 176.000 0.011 0.000 0.669 150 Q CA -0.152 55.656 55.803 0.007 0.000 1.046 150 Q CB 0.383 29.122 28.738 0.002 0.000 1.458 150 Q HN 0.329 nan 8.270 nan 0.000 0.354 151 E N 0.506 120.715 120.200 0.015 0.000 2.895 151 E HA 0.131 4.481 4.350 0.000 0.000 0.254 151 E C -1.299 175.312 176.600 0.019 0.000 1.139 151 E CA 1.022 57.431 56.400 0.015 0.000 1.832 151 E CB -0.100 29.607 29.700 0.011 0.000 2.683 151 E HN 0.313 nan 8.360 nan 0.000 1.040 152 P HA -0.079 nan 4.420 nan 0.000 0.211 152 P C 0.246 177.563 177.300 0.028 0.000 1.179 152 P CA 1.316 64.431 63.100 0.024 0.000 0.910 152 P CB -0.508 31.211 31.700 0.031 0.000 0.785 153 S N 0.172 115.895 115.700 0.038 0.000 2.670 153 S HA 0.400 4.870 4.470 0.000 0.000 0.328 153 S C 0.528 175.150 174.600 0.036 0.000 1.179 153 S CA -0.228 57.997 58.200 0.042 0.000 1.194 153 S CB -0.757 62.479 63.200 0.060 0.000 1.359 153 S HN 0.383 nan 8.310 nan 0.000 0.555 154 A N 2.454 125.291 122.820 0.028 0.000 3.297 154 A HA 0.767 5.087 4.320 0.000 0.000 0.304 154 A C 1.034 178.634 177.584 0.026 0.000 0.963 154 A CA -0.194 51.861 52.037 0.030 0.000 0.935 154 A CB -0.143 18.872 19.000 0.024 0.000 1.093 154 A HN 1.020 nan 8.150 nan 0.000 0.480 155 A N 0.752 123.592 122.820 0.033 0.000 2.169 155 A HA 0.189 4.509 4.320 0.000 0.000 0.210 155 A C 1.676 179.315 177.584 0.092 0.000 1.168 155 A CA 0.798 52.846 52.037 0.019 0.000 0.813 155 A CB 0.066 19.070 19.000 0.007 0.000 0.861 155 A HN 0.558 nan 8.150 nan 0.000 0.481 156 R N -0.500 120.070 120.500 0.117 0.000 2.616 156 R HA 0.228 4.568 4.340 0.000 0.000 0.427 156 R C -0.177 176.188 176.300 0.110 0.000 1.030 156 R CA -0.050 56.150 56.100 0.167 0.000 1.133 156 R CB -0.660 29.724 30.300 0.139 0.000 1.444 156 R HN 0.377 nan 8.270 nan 0.000 0.578 157 Q N 0.343 120.195 119.800 0.087 0.000 2.444 157 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 157 Q C 0.420 176.458 176.000 0.063 0.000 0.948 157 Q CA 0.965 56.805 55.803 0.061 0.000 0.946 157 Q CB 0.986 29.751 28.738 0.045 0.000 1.027 157 Q HN 0.550 nan 8.270 nan 0.000 0.513 158 A N -1.270 121.609 122.820 0.098 0.000 2.504 158 A HA 0.145 4.465 4.320 0.000 0.000 0.233 158 A C 0.239 177.923 177.584 0.166 0.000 1.079 158 A CA -0.456 51.639 52.037 0.096 0.000 1.080 158 A CB -0.312 18.735 19.000 0.078 0.000 1.144 158 A HN 0.315 nan 8.150 nan 0.000 0.491 159 F N 0.966 120.916 119.950 -0.000 0.000 2.706 159 F HA 0.201 4.728 4.527 0.000 0.000 0.313 159 F C 1.904 177.702 175.800 -0.004 0.000 1.096 159 F CA 0.542 58.541 58.000 -0.001 0.000 1.219 159 F CB 0.407 39.407 39.000 -0.000 0.000 1.051 159 F HN 0.244 nan 8.300 nan 0.000 0.568 160 R N 0.872 121.333 120.500 -0.065 0.000 2.189 160 R HA -0.113 4.227 4.340 0.000 0.000 0.218 160 R C 1.793 177.983 176.300 -0.183 0.000 1.074 160 R CA 1.763 57.785 56.100 -0.129 0.000 0.991 160 R CB -0.529 29.746 30.300 -0.041 0.000 0.883 160 R HN 0.314 nan 8.270 nan 0.000 0.457 161 K N 0.828 121.135 120.400 -0.155 0.000 2.361 161 K HA 0.072 4.393 4.320 0.000 0.000 0.196 161 K C 1.317 177.802 176.600 -0.192 0.000 1.039 161 K CA 0.741 56.949 56.287 -0.132 0.000 1.001 161 K CB 0.377 32.836 32.500 -0.069 0.000 0.795 161 K HN -0.030 nan 8.250 nan 0.000 0.495 162 K N 0.568 120.767 120.400 -0.336 0.000 2.520 162 K HA 0.160 4.480 4.320 0.000 0.000 0.205 162 K C 0.198 176.466 176.600 -0.552 0.000 1.035 162 K CA 0.112 56.159 56.287 -0.400 0.000 1.188 162 K CB 0.226 32.495 32.500 -0.387 0.000 0.894 162 K HN 0.246 nan 8.250 nan 0.000 0.497 163 L N -0.826 120.138 121.223 -0.431 0.000 3.327 163 L HA 0.146 4.487 4.340 0.000 0.000 0.299 163 L C 1.682 178.443 176.870 -0.181 0.000 1.201 163 L CA 0.008 54.655 54.840 -0.323 0.000 1.059 163 L CB 0.322 42.166 42.059 -0.359 0.000 1.488 163 L HN -0.086 nan 8.230 nan 0.000 0.609 164 R N 0.108 120.511 120.500 -0.162 0.000 2.057 164 R HA 0.005 4.345 4.340 0.000 0.000 0.224 164 R C 1.607 177.856 176.300 -0.085 0.000 1.136 164 R CA 1.648 57.683 56.100 -0.108 0.000 0.968 164 R CB 0.041 30.284 30.300 -0.096 0.000 0.863 164 R HN 0.402 nan 8.270 nan 0.000 0.433 165 E N -0.323 119.827 120.200 -0.083 0.000 2.399 165 E HA 0.010 4.361 4.350 0.000 0.000 0.205 165 E C 0.817 177.381 176.600 -0.059 0.000 0.906 165 E CA 0.354 56.718 56.400 -0.060 0.000 0.998 165 E CB 0.475 30.146 29.700 -0.048 0.000 1.002 165 E HN 0.228 nan 8.360 nan 0.000 0.501 166 G N 2.080 110.832 108.800 -0.081 0.000 4.125 166 G HA2 0.086 4.046 3.960 0.000 0.000 0.301 166 G HA3 0.086 4.046 3.960 0.000 0.000 0.301 166 G C 0.686 175.536 174.900 -0.083 0.000 1.273 166 G CA -0.140 44.919 45.100 -0.069 0.000 1.095 166 G HN 0.232 nan 8.290 nan 0.000 0.582 167 Q N 0.521 120.273 119.800 -0.080 0.000 1.916 167 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 167 Q C 1.712 177.698 176.000 -0.024 0.000 0.983 167 Q CA 0.958 56.719 55.803 -0.070 0.000 0.846 167 Q CB -0.662 28.040 28.738 -0.060 0.000 0.909 167 Q HN 0.396 nan 8.270 nan 0.000 0.427 168 L N -1.316 119.898 121.223 -0.016 0.000 5.704 168 L HA -0.442 3.898 4.340 0.000 0.000 0.053 168 L C -0.115 176.762 176.870 0.011 0.000 2.571 168 L CA 1.172 56.012 54.840 -0.001 0.000 1.641 168 L CB -2.720 39.342 42.059 0.004 0.000 2.792 168 L HN 0.476 nan 8.230 nan 0.000 0.961 169 D N -0.285 120.128 120.400 0.022 0.000 4.959 169 D HA -0.132 4.508 4.640 0.000 0.000 0.313 169 D C 0.149 176.462 176.300 0.021 0.000 2.491 169 D CA 1.591 55.609 54.000 0.030 0.000 1.123 169 D CB -0.629 40.201 40.800 0.050 0.000 1.160 169 D HN 1.091 nan 8.370 nan 0.000 1.324 170 D N -2.128 118.285 120.400 0.022 0.000 2.672 170 D HA 0.014 4.654 4.640 0.000 0.000 0.321 170 D C -0.010 176.299 176.300 0.016 0.000 1.496 170 D CA 0.113 54.122 54.000 0.016 0.000 0.901 170 D CB 0.219 41.026 40.800 0.012 0.000 1.441 170 D HN 0.471 nan 8.370 nan 0.000 0.423 171 K N 0.306 120.720 120.400 0.022 0.000 2.191 171 K HA 0.101 4.421 4.320 0.000 0.000 0.244 171 K C 0.649 177.259 176.600 0.016 0.000 1.083 171 K CA 0.404 56.703 56.287 0.020 0.000 0.800 171 K CB 0.350 32.866 32.500 0.028 0.000 1.088 171 K HN 0.030 nan 8.250 nan 0.000 0.525 172 E N -1.381 118.827 120.200 0.013 0.000 3.441 172 E HA 0.215 4.565 4.350 0.000 0.000 0.195 172 E C 0.543 177.149 176.600 0.010 0.000 1.172 172 E CA 0.453 56.859 56.400 0.010 0.000 1.457 172 E CB 0.230 29.934 29.700 0.006 0.000 1.388 172 E HN 0.613 nan 8.360 nan 0.000 0.551 173 I N -1.616 118.958 120.570 0.007 0.000 3.567 173 I HA 0.430 4.601 4.170 0.000 0.000 0.302 173 I C 0.043 176.162 176.117 0.002 0.000 1.158 173 I CA -0.984 60.319 61.300 0.005 0.000 1.027 173 I CB 1.110 39.110 38.000 0.000 0.000 1.363 173 I HN -0.199 nan 8.210 nan 0.000 0.480 211 Q N 2.508 122.308 119.800 0.001 0.000 2.268 211 Q HA 0.476 4.816 4.340 0.000 0.000 0.266 211 Q C -1.877 174.124 176.000 0.002 0.000 1.006 211 Q CA -0.591 55.213 55.803 0.001 0.000 0.824 211 Q CB 2.491 31.230 28.738 0.002 0.000 1.306 211 Q HN 0.722 nan 8.270 nan 0.000 0.424 212 K N 2.113 122.514 120.400 0.002 0.000 2.582 212 K HA 0.610 4.930 4.320 0.000 0.000 0.259 212 K C -1.291 175.311 176.600 0.002 0.000 0.973 212 K CA 0.416 56.704 56.287 0.002 0.000 0.880 212 K CB 1.756 34.257 32.500 0.002 0.000 1.310 212 K HN 0.688 nan 8.250 nan 0.000 0.443 213 A N 3.406 126.227 122.820 0.002 0.000 2.699 213 A HA 0.263 4.583 4.320 0.000 0.000 0.242 213 A C -0.270 177.315 177.584 0.002 0.000 1.142 213 A CA -0.229 51.809 52.037 0.002 0.000 1.008 213 A CB 0.475 19.476 19.000 0.002 0.000 1.232 213 A HN 0.511 nan 8.150 nan 0.000 0.574 214 R N 1.050 121.551 120.500 0.002 0.000 2.513 214 R HA 0.498 4.838 4.340 0.000 0.000 0.301 214 R C -1.110 175.192 176.300 0.003 0.000 0.968 214 R CA -0.334 55.768 56.100 0.002 0.000 0.872 214 R CB 1.445 31.747 30.300 0.003 0.000 1.177 214 R HN 0.318 nan 8.270 nan 0.000 0.444 215 K N 4.242 124.644 120.400 0.003 0.000 2.138 215 K HA 0.405 4.725 4.320 0.000 0.000 0.263 215 K C -0.611 175.991 176.600 0.004 0.000 0.965 215 K CA -0.687 55.602 56.287 0.004 0.000 0.868 215 K CB 1.523 34.025 32.500 0.004 0.000 1.083 215 K HN 0.240 nan 8.250 nan 0.000 0.443 216 L N 3.003 124.229 121.223 0.005 0.000 2.292 216 L HA 0.406 4.746 4.340 0.000 0.000 0.284 216 L C -0.313 176.561 176.870 0.008 0.000 1.065 216 L CA -0.467 54.376 54.840 0.006 0.000 0.806 216 L CB 0.434 42.497 42.059 0.007 0.000 1.175 216 L HN 0.591 nan 8.230 nan 0.000 0.431 217 K N 3.199 123.603 120.400 0.007 0.000 2.535 217 K HA 0.373 4.693 4.320 0.000 0.000 0.251 217 K C 0.209 176.813 176.600 0.008 0.000 0.942 217 K CA -0.928 55.364 56.287 0.009 0.000 0.798 217 K CB 2.270 34.774 32.500 0.007 0.000 1.267 217 K HN 0.231 nan 8.250 nan 0.000 0.434 218 I N 1.439 122.017 120.570 0.013 0.000 2.479 218 I HA -0.267 3.903 4.170 0.000 0.000 0.258 218 I C 1.943 178.055 176.117 -0.007 0.000 1.165 218 I CA 1.534 62.838 61.300 0.007 0.000 1.422 218 I CB -0.833 37.176 38.000 0.015 0.000 1.087 218 I HN 0.771 nan 8.210 nan 0.000 0.441 219 K N 0.318 120.715 120.400 -0.005 0.000 2.103 219 K HA -0.172 4.149 4.320 0.000 0.000 0.204 219 K C 1.471 178.065 176.600 -0.010 0.000 1.052 219 K CA 1.289 57.570 56.287 -0.011 0.000 0.945 219 K CB 0.111 32.607 32.500 -0.007 0.000 0.722 219 K HN 0.170 nan 8.250 nan 0.000 0.443 220 D N -0.829 119.568 120.400 -0.006 0.000 2.392 220 D HA 0.124 4.764 4.640 0.000 0.000 0.206 220 D C 1.271 177.568 176.300 -0.005 0.000 1.046 220 D CA 0.247 54.243 54.000 -0.005 0.000 0.865 220 D CB 0.531 41.329 40.800 -0.002 0.000 0.969 220 D HN 0.172 nan 8.370 nan 0.000 0.509 221 A N 0.448 123.266 122.820 -0.004 0.000 1.970 221 A HA -0.050 4.270 4.320 0.000 0.000 0.216 221 A C 2.018 179.597 177.584 -0.008 0.000 1.170 221 A CA 0.673 52.708 52.037 -0.003 0.000 0.645 221 A CB -0.300 18.702 19.000 0.003 0.000 0.816 221 A HN 0.105 nan 8.150 nan 0.000 0.447 222 M N -0.426 119.165 119.600 -0.015 0.000 2.267 222 M HA -0.084 4.396 4.480 0.000 0.000 0.263 222 M C 1.878 178.165 176.300 -0.023 0.000 1.063 222 M CA 1.608 56.893 55.300 -0.025 0.000 1.090 222 M CB -0.698 31.882 32.600 -0.034 0.000 1.392 222 M HN 0.504 nan 8.290 nan 0.000 0.422 223 K N -1.135 119.256 120.400 -0.017 0.000 2.354 223 K HA 0.098 4.418 4.320 0.000 0.000 0.194 223 K C 1.782 178.378 176.600 -0.008 0.000 1.045 223 K CA 0.056 56.335 56.287 -0.014 0.000 1.026 223 K CB 0.639 33.132 32.500 -0.012 0.000 0.866 223 K HN 0.213 nan 8.250 nan 0.000 0.530 224 L N 0.704 121.923 121.223 -0.006 0.000 2.316 224 L HA 0.074 4.414 4.340 0.000 0.000 0.207 224 L C 1.581 178.450 176.870 -0.001 0.000 1.070 224 L CA 0.190 55.029 54.840 -0.002 0.000 0.820 224 L CB 0.188 42.247 42.059 -0.001 0.000 0.992 224 L HN 0.117 nan 8.230 nan 0.000 0.466 225 L N 0.120 121.341 121.223 -0.002 0.000 2.642 225 L HA -0.159 4.181 4.340 0.000 0.000 0.236 225 L C 2.056 178.925 176.870 -0.001 0.000 1.169 225 L CA 1.443 56.283 54.840 -0.000 0.000 0.851 225 L CB -0.643 41.415 42.059 -0.001 0.000 0.968 225 L HN 0.385 nan 8.230 nan 0.000 0.453 226 I N -0.624 119.944 120.570 -0.003 0.000 2.400 226 I HA -0.186 3.985 4.170 0.000 0.000 0.248 226 I C 2.065 178.185 176.117 0.004 0.000 1.109 226 I CA 0.519 61.817 61.300 -0.002 0.000 1.425 226 I CB 0.112 38.109 38.000 -0.006 0.000 1.094 226 I HN 0.107 nan 8.210 nan 0.000 0.425 227 E N 1.002 121.204 120.200 0.003 0.000 2.265 227 E HA -0.202 4.148 4.350 0.000 0.000 0.196 227 E C 1.846 178.451 176.600 0.008 0.000 0.996 227 E CA 0.974 57.378 56.400 0.006 0.000 0.832 227 E CB -0.024 29.679 29.700 0.005 0.000 0.756 227 E HN 0.543 nan 8.360 nan 0.000 0.491 228 E N 0.287 120.491 120.200 0.007 0.000 2.042 228 E HA -0.071 4.279 4.350 0.000 0.000 0.189 228 E C 1.799 178.406 176.600 0.011 0.000 0.974 228 E CA 0.572 56.977 56.400 0.008 0.000 0.806 228 E CB -0.070 29.634 29.700 0.007 0.000 0.769 228 E HN 0.117 nan 8.360 nan 0.000 0.451 229 E N 0.920 121.127 120.200 0.011 0.000 2.208 229 E HA -0.065 4.285 4.350 0.000 0.000 0.193 229 E C 1.951 178.562 176.600 0.018 0.000 0.988 229 E CA 0.764 57.173 56.400 0.015 0.000 0.828 229 E CB -0.019 29.690 29.700 0.015 0.000 0.763 229 E HN 0.220 nan 8.360 nan 0.000 0.478 230 A N 0.731 123.561 122.820 0.016 0.000 2.168 230 A HA 0.087 4.408 4.320 0.000 0.000 0.215 230 A C 1.974 179.568 177.584 0.017 0.000 1.152 230 A CA 1.216 53.264 52.037 0.019 0.000 0.716 230 A CB -0.050 18.960 19.000 0.016 0.000 0.794 230 A HN 0.163 nan 8.150 nan 0.000 0.465 231 A N -1.223 121.606 122.820 0.015 0.000 2.465 231 A HA 0.368 4.688 4.320 0.000 0.000 0.255 231 A C 1.458 179.052 177.584 0.015 0.000 1.274 231 A CA 0.262 52.307 52.037 0.014 0.000 0.920 231 A CB 0.002 19.010 19.000 0.013 0.000 1.033 231 A HN 0.386 nan 8.150 nan 0.000 0.516 232 K N -0.969 119.441 120.400 0.017 0.000 2.367 232 K HA 0.308 4.628 4.320 0.000 0.000 0.195 232 K C 0.120 176.731 176.600 0.019 0.000 1.060 232 K CA 0.263 56.561 56.287 0.018 0.000 1.022 232 K CB 0.343 32.855 32.500 0.019 0.000 0.894 232 K HN 0.338 nan 8.250 nan 0.000 0.540 233 L N 0.877 122.112 121.223 0.020 0.000 2.910 233 L HA 0.125 4.465 4.340 0.000 0.000 0.252 233 L C -0.373 176.506 176.870 0.016 0.000 1.195 233 L CA -0.171 54.681 54.840 0.020 0.000 1.003 233 L CB 1.168 43.241 42.059 0.024 0.000 1.328 233 L HN -0.157 nan 8.230 nan 0.000 0.540 234 V N -1.924 117.999 119.914 0.015 0.000 2.304 234 V HA 0.444 4.564 4.120 0.000 0.000 0.269 234 V C -0.262 175.840 176.094 0.013 0.000 1.036 234 V CA -0.714 61.594 62.300 0.012 0.000 0.840 234 V CB 0.340 32.171 31.823 0.013 0.000 1.036 234 V HN 0.311 nan 8.190 nan 0.000 0.466 235 N N 7.116 125.822 118.700 0.011 0.000 2.527 235 N HA 0.309 5.049 4.740 0.000 0.000 0.236 235 N C -2.051 173.466 175.510 0.013 0.000 0.999 235 N CA -1.444 51.614 53.050 0.013 0.000 0.935 235 N CB 1.998 40.493 38.487 0.013 0.000 1.132 235 N HN 0.373 nan 8.380 nan 0.000 0.511 236 P HA -0.194 nan 4.420 nan 0.000 0.219 236 P C 0.612 177.925 177.300 0.022 0.000 1.145 236 P CA 1.536 64.651 63.100 0.025 0.000 0.813 236 P CB 0.548 32.272 31.700 0.040 0.000 0.771 237 E N 0.024 120.236 120.200 0.020 0.000 2.075 237 E HA -0.127 4.223 4.350 0.000 0.000 0.190 237 E C 1.874 178.480 176.600 0.011 0.000 0.969 237 E CA 1.013 57.425 56.400 0.020 0.000 0.815 237 E CB -1.018 28.695 29.700 0.022 0.000 0.776 237 E HN 0.482 nan 8.360 nan 0.000 0.457 238 E N 0.642 120.847 120.200 0.008 0.000 2.510 238 E HA -0.139 4.211 4.350 0.000 0.000 0.202 238 E C 1.128 177.724 176.600 -0.007 0.000 1.072 238 E CA 0.978 57.380 56.400 0.003 0.000 0.883 238 E CB -0.163 29.540 29.700 0.004 0.000 0.818 238 E HN 0.299 nan 8.360 nan 0.000 0.548 239 L N -1.382 119.834 121.223 -0.013 0.000 2.600 239 L HA 0.306 4.646 4.340 0.000 0.000 0.213 239 L C 2.288 179.126 176.870 -0.054 0.000 1.045 239 L CA -0.288 54.532 54.840 -0.034 0.000 0.863 239 L CB -0.234 41.802 42.059 -0.038 0.000 1.189 239 L HN -0.124 nan 8.230 nan 0.000 0.484 240 K N 0.905 121.283 120.400 -0.037 0.000 1.964 240 K HA -0.211 4.109 4.320 0.000 0.000 0.218 240 K C 2.060 178.653 176.600 -0.011 0.000 1.043 240 K CA 1.734 58.001 56.287 -0.034 0.000 0.966 240 K CB -0.168 32.351 32.500 0.031 0.000 0.739 240 K HN -0.035 nan 8.250 nan 0.000 0.443 241 Q N 0.719 120.527 119.800 0.014 0.000 2.443 241 Q HA -0.188 4.152 4.340 0.000 0.000 0.213 241 Q C 1.077 177.088 176.000 0.019 0.000 0.982 241 Q CA 1.823 57.639 55.803 0.023 0.000 0.894 241 Q CB -0.130 28.625 28.738 0.028 0.000 0.947 241 Q HN 0.374 nan 8.270 nan 0.000 0.480 242 D N -1.423 118.978 120.400 0.002 0.000 2.110 242 D HA -0.029 4.611 4.640 0.000 0.000 0.202 242 D C 1.633 177.928 176.300 -0.010 0.000 0.975 242 D CA 1.292 55.290 54.000 -0.003 0.000 0.839 242 D CB -0.137 40.654 40.800 -0.015 0.000 0.996 242 D HN 0.271 nan 8.370 nan 0.000 0.464 243 A N 0.524 123.325 122.820 -0.032 0.000 1.854 243 A HA -0.048 4.272 4.320 0.000 0.000 0.214 243 A C 2.419 180.002 177.584 -0.003 0.000 1.192 243 A CA 0.966 52.979 52.037 -0.040 0.000 0.611 243 A CB -1.088 17.856 19.000 -0.093 0.000 0.832 243 A HN 0.425 nan 8.150 nan 0.000 0.442 244 I N -0.126 120.444 120.570 -0.001 0.000 2.229 244 I HA -0.373 3.798 4.170 0.000 0.000 0.250 244 I C 1.665 177.821 176.117 0.064 0.000 1.096 244 I CA 2.127 63.447 61.300 0.034 0.000 1.358 244 I CB -0.110 37.915 38.000 0.041 0.000 1.047 244 I HN 0.334 nan 8.210 nan 0.000 0.422 245 D N 0.810 121.255 120.400 0.075 0.000 2.110 245 D HA -0.001 4.639 4.640 0.000 0.000 0.202 245 D C 1.845 178.279 176.300 0.223 0.000 0.975 245 D CA 1.343 55.420 54.000 0.128 0.000 0.839 245 D CB -0.297 40.574 40.800 0.118 0.000 0.996 245 D HN 0.354 nan 8.370 nan 0.000 0.464 246 A N 0.195 123.097 122.820 0.137 0.000 2.142 246 A HA 0.155 4.475 4.320 0.000 0.000 0.208 246 A C 1.253 178.927 177.584 0.150 0.000 1.344 246 A CA 0.503 52.577 52.037 0.061 0.000 1.045 246 A CB -0.357 18.563 19.000 -0.132 0.000 0.784 246 A HN 0.121 nan 8.150 nan 0.000 0.509 247 V N -1.137 118.893 119.914 0.193 0.000 3.889 247 V HA -0.042 4.078 4.120 0.000 0.000 0.184 247 V C 1.884 178.046 176.094 0.114 0.000 1.311 247 V CA 0.659 63.032 62.300 0.121 0.000 1.277 247 V CB -0.380 31.481 31.823 0.063 0.000 1.364 247 V HN 0.724 nan 8.190 nan 0.000 0.567 248 E N 0.350 120.608 120.200 0.097 0.000 2.510 248 E HA -0.180 4.170 4.350 0.000 0.000 0.202 248 E C 1.600 178.260 176.600 0.099 0.000 1.072 248 E CA 1.094 57.540 56.400 0.078 0.000 0.883 248 E CB 0.088 29.822 29.700 0.058 0.000 0.818 248 E HN 0.531 nan 8.360 nan 0.000 0.548 249 Q N -0.208 119.648 119.800 0.094 0.000 2.422 249 Q HA 0.071 4.411 4.340 0.000 0.000 0.255 249 Q C 0.079 175.877 176.000 -0.337 0.000 0.864 249 Q CA 0.662 56.410 55.803 -0.091 0.000 0.968 249 Q CB 0.804 29.435 28.738 -0.178 0.000 1.130 249 Q HN 0.535 nan 8.270 nan 0.000 0.556 250 H N -0.829 118.273 119.070 0.053 0.000 2.551 250 H HA 0.469 5.025 4.556 0.000 0.000 0.238 250 H C 0.030 175.371 175.328 0.022 0.000 1.345 250 H CA -0.219 55.851 56.048 0.037 0.000 1.105 250 H CB 0.374 30.154 29.762 0.030 0.000 1.805 250 H HN 0.034 nan 8.280 nan 0.000 0.553 251 G N 0.676 109.524 108.800 0.080 0.000 2.356 251 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 251 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 251 G C -0.650 174.227 174.900 -0.040 0.000 1.145 251 G CA -0.462 44.641 45.100 0.004 0.000 0.850 251 G HN 0.268 nan 8.290 nan 0.000 0.487 252 I N 1.953 122.528 120.570 0.008 0.000 2.493 252 I HA 0.239 4.409 4.170 0.000 0.000 0.279 252 I C -0.220 175.992 176.117 0.160 0.000 1.045 252 I CA -0.654 60.700 61.300 0.089 0.000 1.106 252 I CB 1.932 40.046 38.000 0.190 0.000 1.216 252 I HN 0.207 nan 8.210 nan 0.000 0.459 253 V N 4.847 124.728 119.914 -0.056 0.000 2.472 253 V HA 0.453 4.573 4.120 0.000 0.000 0.290 253 V C -0.597 175.669 176.094 0.288 0.000 1.037 253 V CA -0.768 61.516 62.300 -0.027 0.000 0.908 253 V CB 1.826 33.480 31.823 -0.280 0.000 0.985 253 V HN 0.549 nan 8.190 nan 0.000 0.454 254 F N 5.243 125.240 119.950 0.077 0.000 2.382 254 F HA 0.602 5.129 4.527 0.000 0.000 0.361 254 F C -0.359 175.504 175.800 0.105 0.000 1.109 254 F CA -0.943 57.170 58.000 0.188 0.000 1.031 254 F CB 0.929 40.139 39.000 0.350 0.000 1.234 254 F HN 0.295 nan 8.300 nan 0.000 0.445 255 I N 4.985 125.387 120.570 -0.279 0.000 2.291 255 I HA 0.207 4.377 4.170 0.000 0.000 0.290 255 I C 0.064 175.878 176.117 -0.505 0.000 1.050 255 I CA -0.444 60.699 61.300 -0.262 0.000 1.245 255 I CB 0.227 38.168 38.000 -0.098 0.000 1.405 255 I HN 0.499 nan 8.210 nan 0.000 0.478 256 D N 5.022 125.179 120.400 -0.404 0.000 2.283 256 D HA 0.167 4.807 4.640 0.000 0.000 0.248 256 D C 0.574 176.772 176.300 -0.169 0.000 1.072 256 D CA 0.019 53.821 54.000 -0.329 0.000 0.929 256 D CB 1.146 41.861 40.800 -0.142 0.000 1.182 256 D HN 0.531 nan 8.370 nan 0.000 0.433 257 E N 0.749 120.860 120.200 -0.148 0.000 2.660 257 E HA -0.236 4.114 4.350 0.000 0.000 0.260 257 E C 1.401 177.897 176.600 -0.173 0.000 1.122 257 E CA -0.157 56.156 56.400 -0.146 0.000 0.755 257 E CB -0.523 29.123 29.700 -0.090 0.000 1.345 257 E HN 0.455 nan 8.360 nan 0.000 0.421 258 I N 1.502 121.969 120.570 -0.173 0.000 2.248 258 I HA -0.281 3.889 4.170 0.000 0.000 0.248 258 I C 2.330 178.315 176.117 -0.221 0.000 1.107 258 I CA 2.431 63.649 61.300 -0.136 0.000 1.373 258 I CB -0.954 37.015 38.000 -0.051 0.000 1.055 258 I HN 0.344 nan 8.210 nan 0.000 0.418 259 D N 0.640 120.735 120.400 -0.509 0.000 2.228 259 D HA -0.255 4.385 4.640 0.000 0.000 0.203 259 D C 1.890 177.956 176.300 -0.390 0.000 0.988 259 D CA 1.196 54.680 54.000 -0.860 0.000 0.864 259 D CB -0.450 39.401 40.800 -1.581 0.000 0.928 259 D HN 0.129 nan 8.370 nan 0.000 0.469 260 K N 0.754 120.997 120.400 -0.262 0.000 1.978 260 K HA -0.003 4.317 4.320 0.000 0.000 0.214 260 K C 2.196 178.740 176.600 -0.095 0.000 1.049 260 K CA 1.127 57.326 56.287 -0.146 0.000 0.939 260 K CB -0.747 31.694 32.500 -0.098 0.000 0.721 260 K HN 0.272 nan 8.250 nan 0.000 0.441 261 I N 0.462 120.987 120.570 -0.075 0.000 2.597 261 I HA -0.409 3.761 4.170 0.000 0.000 0.262 261 I C 2.096 178.194 176.117 -0.031 0.000 1.194 261 I CA 0.441 61.717 61.300 -0.040 0.000 1.437 261 I CB -0.640 37.339 38.000 -0.036 0.000 1.096 261 I HN 0.206 nan 8.210 nan 0.000 0.451 262 C N 0.839 120.115 119.300 -0.039 0.000 3.309 262 C HA -0.142 4.318 4.460 0.000 0.000 0.293 262 C C 1.480 176.469 174.990 -0.001 0.000 1.208 262 C CA 1.603 60.620 59.018 -0.003 0.000 1.812 262 C CB -0.655 27.099 27.740 0.023 0.000 2.000 262 C HN 0.666 nan 8.230 nan 0.000 0.421 263 K N -2.265 118.134 120.400 -0.003 0.000 2.872 263 K HA 0.288 4.609 4.320 0.000 0.000 0.291 263 K C -0.097 176.502 176.600 -0.001 0.000 1.000 263 K CA -0.504 55.782 56.287 -0.000 0.000 0.750 263 K CB 0.133 32.638 32.500 0.007 0.000 1.415 263 K HN 0.226 nan 8.250 nan 0.000 0.361 264 R N -0.231 120.269 120.500 0.001 0.000 2.258 264 R HA 0.186 4.527 4.340 0.000 0.000 0.188 264 R C -0.338 175.963 176.300 0.002 0.000 0.793 264 R CA 0.858 56.958 56.100 0.001 0.000 1.301 264 R CB 0.752 31.049 30.300 -0.006 0.000 1.582 264 R HN 0.806 nan 8.270 nan 0.000 0.448 265 G N 0.421 109.223 108.800 0.002 0.000 3.400 265 G HA2 0.265 4.225 3.960 0.000 0.000 0.167 265 G HA3 0.265 4.225 3.960 0.000 0.000 0.167 265 G C -0.271 174.631 174.900 0.002 0.000 1.196 265 G CA 0.120 45.221 45.100 0.002 0.000 1.174 265 G HN 0.041 nan 8.290 nan 0.000 0.681 266 E N -0.625 119.575 120.200 0.001 0.000 2.550 266 E HA 0.144 4.494 4.350 0.000 0.000 0.206 266 E C 1.299 177.899 176.600 0.000 0.000 0.845 266 E CA 0.721 57.121 56.400 0.001 0.000 1.461 266 E CB 0.646 30.347 29.700 0.001 0.000 1.452 266 E HN 0.365 nan 8.360 nan 0.000 0.780 267 S N 0.662 116.361 115.700 -0.000 0.000 2.560 267 S HA 0.324 4.795 4.470 0.000 0.000 0.227 267 S C -0.001 174.599 174.600 -0.001 0.000 1.280 267 S CA -0.575 57.624 58.200 -0.001 0.000 1.260 267 S CB -0.322 62.878 63.200 -0.001 0.000 1.002 267 S HN -0.041 nan 8.310 nan 0.000 0.509 268 S N 0.814 116.513 115.700 -0.001 0.000 2.537 268 S HA 0.467 4.937 4.470 0.000 0.000 0.286 268 S C 1.196 175.796 174.600 -0.001 0.000 1.299 268 S CA -0.289 57.910 58.200 -0.001 0.000 1.067 268 S CB 1.137 64.337 63.200 -0.001 0.000 0.864 268 S HN 0.683 nan 8.310 nan 0.000 0.494 269 G N 2.464 111.263 108.800 -0.001 0.000 2.598 269 G HA2 0.204 4.164 3.960 0.000 0.000 0.225 269 G HA3 0.204 4.164 3.960 0.000 0.000 0.225 269 G C -1.324 173.576 174.900 0.000 0.000 1.631 269 G CA -0.354 44.745 45.100 -0.001 0.000 0.821 269 G HN 0.625 nan 8.290 nan 0.000 0.610 270 P HA 0.087 nan 4.420 nan 0.000 0.242 270 P C -0.135 177.168 177.300 0.005 0.000 1.197 270 P CA 0.920 64.022 63.100 0.004 0.000 0.765 270 P CB 0.153 31.855 31.700 0.003 0.000 0.936 271 D N -0.463 119.938 120.400 0.002 0.000 2.249 271 D HA -0.069 4.571 4.640 0.000 0.000 0.205 271 D C 1.856 178.157 176.300 0.002 0.000 0.962 271 D CA 0.459 54.460 54.000 0.001 0.000 0.860 271 D CB -0.638 40.160 40.800 -0.002 0.000 0.955 271 D HN -0.006 nan 8.370 nan 0.000 0.505 272 V N 0.474 120.390 119.914 0.002 0.000 2.913 272 V HA -0.162 3.959 4.120 0.000 0.000 0.260 272 V C 2.230 178.326 176.094 0.004 0.000 1.098 272 V CA 1.722 64.022 62.300 0.001 0.000 1.121 272 V CB -0.414 31.410 31.823 0.001 0.000 0.714 272 V HN 0.275 nan 8.190 nan 0.000 0.487 273 S N -0.741 114.963 115.700 0.007 0.000 2.492 273 S HA 0.045 4.515 4.470 0.000 0.000 0.218 273 S C 2.044 176.656 174.600 0.019 0.000 1.016 273 S CA 0.074 58.282 58.200 0.014 0.000 0.916 273 S CB 0.036 63.246 63.200 0.016 0.000 0.791 273 S HN 0.513 nan 8.310 nan 0.000 0.513 274 R N 1.093 121.601 120.500 0.014 0.000 2.061 274 R HA 0.057 4.397 4.340 0.000 0.000 0.230 274 R C 2.324 178.626 176.300 0.004 0.000 1.140 274 R CA 1.537 57.645 56.100 0.014 0.000 0.940 274 R CB -0.450 29.852 30.300 0.004 0.000 0.839 274 R HN 0.511 nan 8.270 nan 0.000 0.429 275 E N -0.168 120.031 120.200 -0.002 0.000 2.114 275 E HA -0.214 4.136 4.350 0.000 0.000 0.199 275 E C 1.981 178.574 176.600 -0.013 0.000 1.008 275 E CA 1.466 57.861 56.400 -0.009 0.000 0.810 275 E CB -0.320 29.376 29.700 -0.007 0.000 0.739 275 E HN 0.508 nan 8.360 nan 0.000 0.456 276 G N 1.280 110.077 108.800 -0.004 0.000 2.513 276 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 276 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 276 G C 1.778 176.670 174.900 -0.013 0.000 1.160 276 G CA 1.476 46.574 45.100 -0.004 0.000 0.767 276 G HN 0.191 nan 8.290 nan 0.000 0.571 277 V N 0.449 120.361 119.914 -0.004 0.000 2.250 277 V HA -0.358 3.763 4.120 0.000 0.000 0.250 277 V C 2.813 178.855 176.094 -0.086 0.000 1.060 277 V CA 2.576 64.858 62.300 -0.029 0.000 1.030 277 V CB -0.974 30.851 31.823 0.004 0.000 0.643 277 V HN 0.450 nan 8.190 nan 0.000 0.445 278 Q N -0.529 119.230 119.800 -0.067 0.000 1.985 278 Q HA -0.293 4.047 4.340 0.000 0.000 0.207 278 Q C 2.525 178.474 176.000 -0.084 0.000 0.996 278 Q CA 2.415 58.171 55.803 -0.079 0.000 0.851 278 Q CB -0.284 28.424 28.738 -0.049 0.000 0.921 278 Q HN 0.496 nan 8.270 nan 0.000 0.418 279 R N 0.419 120.884 120.500 -0.059 0.000 2.112 279 R HA -0.198 4.142 4.340 0.000 0.000 0.242 279 R C 1.672 177.932 176.300 -0.066 0.000 1.137 279 R CA 2.107 58.174 56.100 -0.055 0.000 0.944 279 R CB -0.171 30.108 30.300 -0.035 0.000 0.857 279 R HN 0.279 nan 8.270 nan 0.000 0.435 280 D N -0.160 120.203 120.400 -0.062 0.000 2.311 280 D HA -0.151 4.489 4.640 0.000 0.000 0.212 280 D C 1.581 177.819 176.300 -0.102 0.000 0.972 280 D CA 0.901 54.863 54.000 -0.063 0.000 0.887 280 D CB 0.042 40.815 40.800 -0.045 0.000 0.915 280 D HN 0.287 nan 8.370 nan 0.000 0.497 281 L N -0.707 120.433 121.223 -0.138 0.000 2.084 281 L HA -0.045 4.295 4.340 0.000 0.000 0.202 281 L C 2.066 178.827 176.870 -0.181 0.000 1.074 281 L CA 0.120 54.852 54.840 -0.181 0.000 0.757 281 L CB -0.338 41.595 42.059 -0.210 0.000 0.918 281 L HN 0.005 nan 8.230 nan 0.000 0.444 282 L N -0.011 121.118 121.223 -0.156 0.000 2.113 282 L HA -0.312 4.028 4.340 0.000 0.000 0.237 282 L C -0.454 176.328 176.870 -0.146 0.000 1.113 282 L CA 2.708 57.458 54.840 -0.149 0.000 0.837 282 L CB -1.869 40.131 42.059 -0.099 0.000 0.929 282 L HN 0.141 nan 8.230 nan 0.000 0.449 283 P HA -0.241 nan 4.420 nan 0.000 0.216 283 P C 1.795 179.049 177.300 -0.076 0.000 1.167 283 P CA 2.201 65.257 63.100 -0.073 0.000 0.933 283 P CB -0.219 31.453 31.700 -0.047 0.000 0.793 284 L N -2.625 118.554 121.223 -0.073 0.000 2.012 284 L HA -0.138 4.203 4.340 0.000 0.000 0.210 284 L C 2.360 179.134 176.870 -0.159 0.000 1.073 284 L CA 1.730 56.570 54.840 0.000 0.000 0.748 284 L CB -2.057 40.058 42.059 0.094 0.000 0.891 284 L HN -0.165 nan 8.230 nan 0.000 0.431 285 V N 0.194 119.815 119.914 -0.489 0.000 2.216 285 V HA -0.265 3.855 4.120 0.000 0.000 0.242 285 V C 2.485 178.387 176.094 -0.320 0.000 1.042 285 V CA 2.021 63.856 62.300 -0.775 0.000 0.991 285 V CB -0.644 30.813 31.823 -0.609 0.000 0.633 285 V HN 0.481 nan 8.190 nan 0.000 0.449 286 E N 0.318 120.395 120.200 -0.205 0.000 2.492 286 E HA 0.029 4.379 4.350 0.000 0.000 0.204 286 E C 0.912 177.469 176.600 -0.072 0.000 1.073 286 E CA 0.508 56.841 56.400 -0.111 0.000 0.887 286 E CB -0.514 29.132 29.700 -0.090 0.000 0.813 286 E HN 0.715 nan 8.360 nan 0.000 0.562 287 G N 0.295 109.058 108.800 -0.062 0.000 3.137 287 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 287 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 287 G C -0.228 174.650 174.900 -0.038 0.000 0.988 287 G CA -0.432 44.652 45.100 -0.027 0.000 0.789 287 G HN 0.455 nan 8.290 nan 0.000 0.544 288 C N -0.286 119.000 119.300 -0.023 0.000 3.233 288 C HA 0.950 5.410 4.460 0.000 0.000 0.358 288 C C 0.004 174.987 174.990 -0.013 0.000 1.461 288 C CA 0.143 59.146 59.018 -0.025 0.000 1.180 288 C CB 1.527 29.255 27.740 -0.020 0.000 1.604 288 C HN 2.365 nan 8.230 nan 0.000 0.437 289 T N 0.492 115.040 114.554 -0.010 0.000 2.829 289 T HA 0.735 5.085 4.350 0.000 0.000 0.280 289 T C -1.035 173.671 174.700 0.010 0.000 0.999 289 T CA -0.258 61.841 62.100 -0.001 0.000 0.983 289 T CB 1.012 69.875 68.868 -0.009 0.000 0.968 289 T HN 1.365 nan 8.240 nan 0.000 0.446 290 V N 3.308 123.234 119.914 0.021 0.000 2.876 290 V HA 0.563 4.683 4.120 0.000 0.000 0.312 290 V C 0.360 176.471 176.094 0.028 0.000 1.085 290 V CA -1.090 61.225 62.300 0.026 0.000 0.945 290 V CB 2.181 34.026 31.823 0.037 0.000 1.017 290 V HN 0.956 nan 8.190 nan 0.000 0.428 291 S N 2.146 117.860 115.700 0.024 0.000 2.505 291 S HA 0.481 4.952 4.470 0.000 0.000 0.276 291 S C 0.312 174.927 174.600 0.026 0.000 1.274 291 S CA 0.113 58.327 58.200 0.022 0.000 1.053 291 S CB 0.476 63.685 63.200 0.015 0.000 0.919 291 S HN 1.098 nan 8.310 nan 0.000 0.490 292 T N 1.548 116.118 114.554 0.028 0.000 2.819 292 T HA 0.448 4.798 4.350 0.000 0.000 0.271 292 T C 1.045 175.733 174.700 -0.021 0.000 0.986 292 T CA -0.648 61.470 62.100 0.029 0.000 0.989 292 T CB 0.877 69.792 68.868 0.078 0.000 1.396 292 T HN 0.536 nan 8.240 nan 0.000 0.597 293 K N -0.752 119.597 120.400 -0.084 0.000 2.262 293 K HA 0.027 4.347 4.320 0.000 0.000 0.200 293 K C 0.757 177.121 176.600 -0.392 0.000 1.049 293 K CA 0.670 56.790 56.287 -0.279 0.000 0.979 293 K CB -0.168 32.072 32.500 -0.434 0.000 0.773 293 K HN 0.767 nan 8.250 nan 0.000 0.474 294 H N -0.547 118.533 119.070 0.016 0.000 2.469 294 H HA 0.383 4.939 4.556 0.000 0.000 0.286 294 H C 0.327 175.665 175.328 0.016 0.000 1.106 294 H CA 0.063 56.120 56.048 0.015 0.000 1.055 294 H CB 1.194 30.965 29.762 0.016 0.000 1.618 294 H HN 0.481 nan 8.280 nan 0.000 0.559 295 G N 0.185 109.031 108.800 0.077 0.000 2.255 295 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 295 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 295 G C -0.983 173.946 174.900 0.048 0.000 1.307 295 G CA -0.543 44.592 45.100 0.058 0.000 1.162 295 G HN 0.111 nan 8.290 nan 0.000 0.494 296 M N 0.505 120.131 119.600 0.043 0.000 2.724 296 M HA 0.794 5.274 4.480 0.000 0.000 0.310 296 M C 0.342 176.665 176.300 0.038 0.000 1.217 296 M CA -1.007 54.314 55.300 0.035 0.000 0.894 296 M CB 1.704 34.317 32.600 0.022 0.000 1.719 296 M HN 1.301 nan 8.290 nan 0.000 0.479 297 V N -1.494 118.440 119.914 0.034 0.000 3.119 297 V HA 0.740 4.860 4.120 0.000 0.000 0.311 297 V C -0.965 175.138 176.094 0.015 0.000 1.259 297 V CA -1.012 61.307 62.300 0.032 0.000 1.067 297 V CB 2.340 34.190 31.823 0.046 0.000 1.123 297 V HN 0.800 nan 8.190 nan 0.000 0.463 298 K N 1.590 121.996 120.400 0.010 0.000 2.640 298 K HA 0.385 4.705 4.320 0.000 0.000 0.245 298 K C 0.167 176.770 176.600 0.005 0.000 0.962 298 K CA 0.224 56.499 56.287 -0.020 0.000 0.896 298 K CB 1.660 34.113 32.500 -0.078 0.000 1.147 298 K HN 1.067 nan 8.250 nan 0.000 0.445 299 T N -1.334 113.245 114.554 0.042 0.000 3.380 299 T HA -0.012 4.338 4.350 0.000 0.000 0.250 299 T C 0.577 175.363 174.700 0.143 0.000 1.082 299 T CA 0.303 62.485 62.100 0.137 0.000 0.968 299 T CB -0.289 68.699 68.868 0.199 0.000 1.027 299 T HN 0.370 nan 8.240 nan 0.000 0.575 300 D N 0.474 120.877 120.400 0.005 0.000 2.214 300 D HA -0.094 4.547 4.640 0.000 0.000 0.217 300 D C 1.498 177.824 176.300 0.044 0.000 0.973 300 D CA 0.632 54.605 54.000 -0.045 0.000 0.880 300 D CB -0.671 39.984 40.800 -0.242 0.000 1.031 300 D HN 0.368 nan 8.370 nan 0.000 0.468 301 H N 0.215 119.314 119.070 0.048 0.000 2.562 301 H HA 0.172 4.728 4.556 0.000 0.000 0.274 301 H C 0.349 175.700 175.328 0.038 0.000 1.038 301 H CA -0.107 55.959 56.048 0.030 0.000 1.161 301 H CB -0.319 29.432 29.762 -0.019 0.000 1.318 301 H HN 0.211 nan 8.280 nan 0.000 0.617 302 I N 1.226 121.907 120.570 0.185 0.000 2.662 302 I HA 0.036 4.206 4.170 0.000 0.000 0.291 302 I C 0.506 176.690 176.117 0.111 0.000 1.046 302 I CA -0.860 60.483 61.300 0.072 0.000 1.361 302 I CB 1.275 39.248 38.000 -0.045 0.000 1.429 302 I HN -0.019 nan 8.210 nan 0.000 0.558 303 L N 5.367 126.553 121.223 -0.062 0.000 2.333 303 L HA 0.607 4.947 4.340 0.000 0.000 0.280 303 L C -1.389 175.427 176.870 -0.091 0.000 1.004 303 L CA 0.087 54.965 54.840 0.064 0.000 0.820 303 L CB 1.181 43.285 42.059 0.074 0.000 1.247 303 L HN 0.221 nan 8.230 nan 0.000 0.416 304 F N 5.034 125.051 119.950 0.113 0.000 2.556 304 F HA 0.675 5.202 4.527 0.000 0.000 0.327 304 F C -0.060 175.835 175.800 0.157 0.000 1.059 304 F CA -0.724 57.353 58.000 0.127 0.000 0.953 304 F CB 1.797 40.837 39.000 0.068 0.000 1.227 304 F HN 0.251 nan 8.300 nan 0.000 0.478 305 I N 2.096 122.899 120.570 0.389 0.000 2.542 305 I HA 0.424 4.594 4.170 0.000 0.000 0.278 305 I C -0.212 176.035 176.117 0.216 0.000 1.069 305 I CA -0.779 60.743 61.300 0.370 0.000 1.100 305 I CB 1.051 39.393 38.000 0.570 0.000 1.204 305 I HN 0.684 nan 8.210 nan 0.000 0.470 306 A N 3.987 126.886 122.820 0.132 0.000 2.429 306 A HA 0.638 4.959 4.320 0.000 0.000 0.242 306 A C 0.306 177.886 177.584 -0.008 0.000 1.088 306 A CA 0.276 52.325 52.037 0.020 0.000 0.784 306 A CB 0.829 19.880 19.000 0.085 0.000 1.038 306 A HN 0.701 nan 8.150 nan 0.000 0.501 307 S N -1.149 114.492 115.700 -0.098 0.000 2.656 307 S HA 0.749 5.219 4.470 0.000 0.000 0.273 307 S C -0.469 174.138 174.600 0.013 0.000 1.168 307 S CA 0.695 58.880 58.200 -0.026 0.000 0.817 307 S CB 1.102 64.138 63.200 -0.274 0.000 1.146 307 S HN 2.828 nan 8.310 nan 0.000 0.475 308 G N 0.418 109.261 108.800 0.071 0.000 3.069 308 G HA2 0.491 4.451 3.960 0.000 0.000 0.686 308 G HA3 0.491 4.451 3.960 0.000 0.000 0.686 308 G C -0.242 174.718 174.900 0.101 0.000 1.161 308 G CA -0.235 44.861 45.100 -0.007 0.000 0.804 308 G HN 1.515 nan 8.290 nan 0.000 0.608 309 A N 2.107 124.975 122.820 0.080 0.000 2.409 309 A HA 0.722 5.043 4.320 0.000 0.000 0.262 309 A C 0.071 177.744 177.584 0.148 0.000 1.113 309 A CA -0.173 51.973 52.037 0.182 0.000 0.790 309 A CB 0.130 19.187 19.000 0.094 0.000 1.046 309 A HN 1.068 nan 8.150 nan 0.000 0.496 310 F N 2.148 122.098 119.950 0.000 0.000 2.368 310 F HA 0.253 4.780 4.527 0.000 0.000 0.362 310 F C 1.258 177.055 175.800 -0.004 0.000 1.137 310 F CA -0.082 57.916 58.000 -0.003 0.000 1.161 310 F CB 1.291 40.290 39.000 -0.003 0.000 1.265 310 F HN 0.795 nan 8.300 nan 0.000 0.530 311 Q N 2.352 122.209 119.800 0.095 0.000 2.389 311 Q HA 0.074 4.414 4.340 0.000 0.000 0.198 311 Q C 2.203 178.232 176.000 0.048 0.000 0.967 311 Q CA 0.701 56.539 55.803 0.059 0.000 0.863 311 Q CB 0.132 28.881 28.738 0.018 0.000 0.987 311 Q HN 0.768 nan 8.270 nan 0.000 0.557 312 I N -1.018 119.562 120.570 0.018 0.000 2.179 312 I HA 0.032 4.202 4.170 0.000 0.000 0.242 312 I C 1.155 177.295 176.117 0.039 0.000 1.088 312 I CA 0.943 62.251 61.300 0.013 0.000 1.357 312 I CB -0.366 37.626 38.000 -0.014 0.000 1.051 312 I HN 0.066 nan 8.210 nan 0.000 0.409 313 A N 1.015 123.873 122.820 0.064 0.000 2.858 313 A HA 0.850 5.170 4.320 0.000 0.000 0.232 313 A C -0.652 177.109 177.584 0.295 0.000 1.258 313 A CA -0.668 51.447 52.037 0.130 0.000 0.909 313 A CB 1.060 20.119 19.000 0.099 0.000 1.491 313 A HN 0.255 nan 8.150 nan 0.000 0.472 314 K N -1.860 118.766 120.400 0.377 0.000 2.575 314 K HA 0.359 4.679 4.320 0.000 0.000 0.279 314 K C -2.946 173.731 176.600 0.129 0.000 0.969 314 K CA -1.628 54.829 56.287 0.283 0.000 0.868 314 K CB 0.714 33.241 32.500 0.045 0.000 1.457 314 K HN 0.121 nan 8.250 nan 0.000 0.426 315 P HA -0.269 nan 4.420 nan 0.000 0.218 315 P C 1.577 178.840 177.300 -0.062 0.000 1.146 315 P CA 1.913 64.837 63.100 -0.294 0.000 0.820 315 P CB 0.193 31.614 31.700 -0.465 0.000 0.778 316 S N -0.427 115.238 115.700 -0.060 0.000 2.359 316 S HA -0.218 4.253 4.470 0.000 0.000 0.224 316 S C 1.773 176.383 174.600 0.016 0.000 1.035 316 S CA 1.823 60.011 58.200 -0.021 0.000 1.018 316 S CB -1.215 61.973 63.200 -0.020 0.000 0.876 316 S HN 0.044 nan 8.310 nan 0.000 0.448 317 D N 1.232 121.662 120.400 0.049 0.000 2.182 317 D HA -0.006 4.634 4.640 0.000 0.000 0.201 317 D C 1.077 177.410 176.300 0.055 0.000 0.986 317 D CA 0.366 54.399 54.000 0.056 0.000 0.847 317 D CB -0.751 40.096 40.800 0.079 0.000 0.942 317 D HN 0.450 nan 8.370 nan 0.000 0.467 318 L N 1.058 122.331 121.223 0.084 0.000 2.536 318 L HA -0.129 4.212 4.340 0.000 0.000 0.294 318 L C 0.304 177.190 176.870 0.026 0.000 1.257 318 L CA -0.311 54.571 54.840 0.070 0.000 0.850 318 L CB 0.470 42.584 42.059 0.092 0.000 1.105 318 L HN -0.071 nan 8.230 nan 0.000 0.517 319 I N 7.784 128.360 120.570 0.010 0.000 2.671 319 I HA 0.076 4.247 4.170 0.000 0.000 0.285 319 I C -1.481 174.628 176.117 -0.013 0.000 1.148 319 I CA -1.592 59.704 61.300 -0.006 0.000 1.386 319 I CB 0.377 38.366 38.000 -0.018 0.000 1.406 319 I HN 0.501 nan 8.210 nan 0.000 0.540 320 P HA -0.301 nan 4.420 nan 0.000 0.219 320 P C 1.271 178.557 177.300 -0.024 0.000 1.159 320 P CA 1.875 64.965 63.100 -0.016 0.000 0.944 320 P CB 0.144 31.836 31.700 -0.015 0.000 0.792 321 E N -0.786 119.397 120.200 -0.027 0.000 2.095 321 E HA -0.221 4.129 4.350 0.000 0.000 0.212 321 E C 2.029 178.601 176.600 -0.046 0.000 1.044 321 E CA 1.465 57.843 56.400 -0.036 0.000 0.857 321 E CB -1.263 28.413 29.700 -0.039 0.000 0.764 321 E HN 0.179 nan 8.360 nan 0.000 0.462 322 L N 0.612 121.804 121.223 -0.051 0.000 2.072 322 L HA -0.131 4.209 4.340 0.000 0.000 0.205 322 L C 2.385 179.228 176.870 -0.045 0.000 1.079 322 L CA 1.946 56.748 54.840 -0.065 0.000 0.752 322 L CB -0.641 41.376 42.059 -0.069 0.000 0.906 322 L HN 0.195 nan 8.230 nan 0.000 0.436 323 Q N -0.562 119.221 119.800 -0.027 0.000 2.217 323 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 323 Q C 1.841 177.826 176.000 -0.025 0.000 0.988 323 Q CA 1.982 57.773 55.803 -0.020 0.000 0.878 323 Q CB -0.542 28.187 28.738 -0.015 0.000 0.909 323 Q HN 0.608 nan 8.270 nan 0.000 0.424 324 G N -0.444 108.340 108.800 -0.028 0.000 2.623 324 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 324 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 324 G C 1.329 176.214 174.900 -0.025 0.000 1.138 324 G CA -0.167 44.918 45.100 -0.025 0.000 0.794 324 G HN 0.095 nan 8.290 nan 0.000 0.535 325 R N -0.553 119.924 120.500 -0.038 0.000 2.297 325 R HA 0.231 4.571 4.340 0.000 0.000 0.197 325 R C -0.161 176.122 176.300 -0.028 0.000 0.943 325 R CA -0.145 55.928 56.100 -0.045 0.000 1.038 325 R CB -0.090 30.156 30.300 -0.090 0.000 0.957 325 R HN 0.185 nan 8.270 nan 0.000 0.484 326 L N 3.055 124.267 121.223 -0.018 0.000 2.426 326 L HA 0.285 4.625 4.340 0.000 0.000 0.255 326 L C -1.645 175.228 176.870 0.005 0.000 1.080 326 L CA -2.263 52.580 54.840 0.005 0.000 0.960 326 L CB 1.368 43.430 42.059 0.006 0.000 1.326 326 L HN -0.091 nan 8.230 nan 0.000 0.441 327 P HA -0.044 nan 4.420 nan 0.000 0.203 327 P C 0.645 177.953 177.300 0.013 0.000 1.211 327 P CA 0.531 63.638 63.100 0.011 0.000 0.913 327 P CB 0.226 31.938 31.700 0.019 0.000 0.745 328 I N 1.594 122.181 120.570 0.027 0.000 3.022 328 I HA -0.091 4.079 4.170 0.000 0.000 0.290 328 I C 0.842 176.974 176.117 0.025 0.000 1.212 328 I CA 0.782 62.099 61.300 0.028 0.000 1.377 328 I CB -0.727 37.300 38.000 0.044 0.000 1.417 328 I HN -0.063 nan 8.210 nan 0.000 0.540 329 R N 6.131 126.634 120.500 0.006 0.000 2.265 329 R HA 0.543 4.883 4.340 0.000 0.000 0.328 329 R C -0.833 175.467 176.300 -0.000 0.000 0.969 329 R CA -0.794 55.300 56.100 -0.010 0.000 0.832 329 R CB 1.947 32.220 30.300 -0.045 0.000 1.139 329 R HN 0.471 nan 8.270 nan 0.000 0.457 330 V N 2.967 122.891 119.914 0.017 0.000 2.448 330 V HA 0.238 4.358 4.120 0.000 0.000 0.295 330 V C -0.182 175.927 176.094 0.024 0.000 1.025 330 V CA -0.684 61.630 62.300 0.023 0.000 0.859 330 V CB 1.820 33.667 31.823 0.039 0.000 0.988 330 V HN 0.695 nan 8.190 nan 0.000 0.431 331 E N 4.895 125.103 120.200 0.014 0.000 2.194 331 E HA 0.309 4.659 4.350 0.000 0.000 0.284 331 E C -1.267 175.351 176.600 0.029 0.000 1.035 331 E CA -0.690 55.720 56.400 0.018 0.000 0.836 331 E CB 1.314 31.018 29.700 0.007 0.000 1.070 331 E HN 0.480 nan 8.360 nan 0.000 0.401 332 L N 4.714 125.962 121.223 0.042 0.000 2.261 332 L HA 0.142 4.482 4.340 0.000 0.000 0.289 332 L C -0.132 176.757 176.870 0.032 0.000 1.059 332 L CA -0.119 54.745 54.840 0.040 0.000 0.816 332 L CB 0.897 42.990 42.059 0.056 0.000 1.191 332 L HN 0.485 nan 8.230 nan 0.000 0.431 333 Q N 1.644 121.459 119.800 0.025 0.000 2.474 333 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 333 Q C 0.682 176.694 176.000 0.019 0.000 1.048 333 Q CA 0.230 56.049 55.803 0.025 0.000 0.922 333 Q CB 0.324 29.079 28.738 0.028 0.000 1.288 333 Q HN 0.724 nan 8.270 nan 0.000 0.484 334 A N 0.960 123.793 122.820 0.022 0.000 2.529 334 A HA 0.383 4.703 4.320 0.000 0.000 0.243 334 A C -0.488 177.097 177.584 0.002 0.000 1.781 334 A CA 0.071 52.109 52.037 0.002 0.000 0.877 334 A CB -0.028 18.962 19.000 -0.016 0.000 1.601 334 A HN 0.515 nan 8.150 nan 0.000 0.674 335 L N -2.177 119.050 121.223 0.006 0.000 2.410 335 L HA 0.531 4.871 4.340 0.000 0.000 0.270 335 L C 0.080 177.107 176.870 0.262 0.000 0.983 335 L CA 0.202 55.025 54.840 -0.027 0.000 0.822 335 L CB 2.092 43.987 42.059 -0.273 0.000 1.285 335 L HN 0.752 nan 8.230 nan 0.000 0.409 336 T N 0.567 115.278 114.554 0.260 0.000 2.943 336 T HA 0.324 4.675 4.350 0.000 0.000 0.284 336 T C 1.280 176.221 174.700 0.400 0.000 1.015 336 T CA 0.316 62.695 62.100 0.465 0.000 1.042 336 T CB 1.121 70.090 68.868 0.169 0.000 1.055 336 T HN 0.848 nan 8.240 nan 0.000 0.500 337 T N 1.575 116.286 114.554 0.260 0.000 2.649 337 T HA -0.210 4.140 4.350 0.000 0.000 0.268 337 T C 2.203 177.028 174.700 0.208 0.000 1.036 337 T CA 2.027 64.273 62.100 0.243 0.000 1.157 337 T CB -0.913 67.851 68.868 -0.172 0.000 0.861 337 T HN 0.590 nan 8.240 nan 0.000 0.445 338 S N 1.775 117.515 115.700 0.067 0.000 2.351 338 S HA -0.243 4.227 4.470 0.000 0.000 0.220 338 S C 1.794 176.427 174.600 0.056 0.000 1.035 338 S CA 1.846 60.071 58.200 0.042 0.000 1.031 338 S CB -0.937 62.264 63.200 0.002 0.000 0.928 338 S HN 0.499 nan 8.310 nan 0.000 0.433 339 D N 0.733 121.143 120.400 0.017 0.000 2.154 339 D HA -0.148 4.492 4.640 0.000 0.000 0.190 339 D C 1.613 177.865 176.300 -0.078 0.000 1.003 339 D CA 1.514 55.468 54.000 -0.077 0.000 0.849 339 D CB -0.756 39.930 40.800 -0.189 0.000 0.942 339 D HN 0.479 nan 8.370 nan 0.000 0.446 340 F N 1.534 121.518 119.950 0.056 0.000 2.026 340 F HA -0.156 4.371 4.527 0.000 0.000 0.296 340 F C 2.492 178.301 175.800 0.015 0.000 1.133 340 F CA 1.384 59.410 58.000 0.043 0.000 1.188 340 F CB -0.800 38.239 39.000 0.065 0.000 0.968 340 F HN -0.009 nan 8.300 nan 0.000 0.476 341 E N 0.189 120.523 120.200 0.223 0.000 2.164 341 E HA -0.307 4.043 4.350 0.000 0.000 0.206 341 E C 2.192 178.830 176.600 0.064 0.000 1.032 341 E CA 1.839 58.303 56.400 0.106 0.000 0.832 341 E CB -0.445 29.296 29.700 0.069 0.000 0.742 341 E HN 0.518 nan 8.360 nan 0.000 0.460 342 R N 0.754 121.284 120.500 0.051 0.000 2.070 342 R HA -0.108 4.232 4.340 0.000 0.000 0.227 342 R C 2.778 179.092 176.300 0.023 0.000 1.147 342 R CA 1.792 57.905 56.100 0.021 0.000 0.924 342 R CB -1.002 29.299 30.300 0.001 0.000 0.827 342 R HN 0.299 nan 8.270 nan 0.000 0.431 343 I N 0.357 120.942 120.570 0.024 0.000 2.399 343 I HA -0.208 3.962 4.170 0.000 0.000 0.254 343 I C 2.100 178.247 176.117 0.051 0.000 1.146 343 I CA 1.033 62.353 61.300 0.033 0.000 1.412 343 I CB -0.498 37.519 38.000 0.027 0.000 1.076 343 I HN 0.020 nan 8.210 nan 0.000 0.432 344 L N 1.272 122.533 121.223 0.064 0.000 2.275 344 L HA -0.088 4.253 4.340 0.000 0.000 0.215 344 L C 2.115 178.966 176.870 -0.033 0.000 1.119 344 L CA 2.302 57.156 54.840 0.023 0.000 0.790 344 L CB -0.942 41.137 42.059 0.032 0.000 0.919 344 L HN 0.705 nan 8.230 nan 0.000 0.443 345 T N -7.733 106.816 114.554 -0.008 0.000 3.550 345 T HA 0.027 4.378 4.350 0.000 0.000 0.261 345 T C 1.524 176.226 174.700 0.004 0.000 0.990 345 T CA 0.049 62.141 62.100 -0.013 0.000 1.142 345 T CB -0.176 68.689 68.868 -0.005 0.000 1.173 345 T HN -0.051 nan 8.240 nan 0.000 0.405 346 E N 2.194 122.399 120.200 0.007 0.000 2.196 346 E HA -0.139 4.212 4.350 0.000 0.000 0.222 346 E C -1.483 175.122 176.600 0.008 0.000 1.072 346 E CA 1.743 58.146 56.400 0.005 0.000 0.902 346 E CB -1.723 27.977 29.700 -0.001 0.000 0.780 346 E HN 0.390 nan 8.360 nan 0.000 0.467 347 P HA -0.126 nan 4.420 nan 0.000 0.266 347 P C -0.056 177.260 177.300 0.026 0.000 1.162 347 P CA 0.864 63.979 63.100 0.025 0.000 0.758 347 P CB 0.089 31.808 31.700 0.031 0.000 0.774 348 N N 1.807 120.528 118.700 0.035 0.000 2.272 348 N HA -0.071 4.669 4.740 0.000 0.000 0.185 348 N C 0.540 176.069 175.510 0.032 0.000 1.014 348 N CA 1.353 54.424 53.050 0.034 0.000 0.870 348 N CB -0.218 38.297 38.487 0.047 0.000 0.975 348 N HN 0.418 nan 8.380 nan 0.000 0.433 349 A N 0.288 123.128 122.820 0.033 0.000 3.410 349 A HA 0.416 4.736 4.320 0.000 0.000 0.276 349 A C 0.180 177.781 177.584 0.030 0.000 0.995 349 A CA -0.705 51.351 52.037 0.032 0.000 0.934 349 A CB -0.130 18.887 19.000 0.029 0.000 1.191 349 A HN 0.210 nan 8.150 nan 0.000 0.511 350 S N 0.580 116.295 115.700 0.025 0.000 2.560 350 S HA 0.139 4.609 4.470 0.000 0.000 0.276 350 S C 1.519 176.125 174.600 0.011 0.000 1.350 350 S CA 0.324 58.532 58.200 0.012 0.000 1.024 350 S CB -0.051 63.143 63.200 -0.010 0.000 0.864 350 S HN 1.358 nan 8.310 nan 0.000 0.536 351 I N 0.478 121.048 120.570 0.000 0.000 2.361 351 I HA -0.052 4.118 4.170 0.000 0.000 0.251 351 I C 2.174 178.282 176.117 -0.014 0.000 1.133 351 I CA 1.901 63.204 61.300 0.005 0.000 1.413 351 I CB -1.096 36.914 38.000 0.017 0.000 1.073 351 I HN 0.682 nan 8.210 nan 0.000 0.424 352 T N 0.899 115.360 114.554 -0.155 0.000 2.857 352 T HA -0.028 4.323 4.350 0.000 0.000 0.266 352 T C 1.864 176.581 174.700 0.028 0.000 1.048 352 T CA 1.385 63.254 62.100 -0.386 0.000 1.139 352 T CB -0.178 68.176 68.868 -0.857 0.000 0.874 352 T HN 0.250 nan 8.240 nan 0.000 0.455 353 V N 2.968 122.909 119.914 0.045 0.000 2.232 353 V HA -0.301 3.820 4.120 0.000 0.000 0.241 353 V C 2.754 178.943 176.094 0.157 0.000 1.036 353 V CA 2.386 64.755 62.300 0.114 0.000 0.993 353 V CB -1.083 30.780 31.823 0.066 0.000 0.639 353 V HN 0.649 nan 8.190 nan 0.000 0.459 354 Q N -0.534 119.336 119.800 0.116 0.000 2.182 354 Q HA -0.357 3.983 4.340 0.000 0.000 0.213 354 Q C 2.113 178.198 176.000 0.142 0.000 1.000 354 Q CA 2.817 58.683 55.803 0.104 0.000 0.889 354 Q CB -1.065 27.722 28.738 0.081 0.000 0.932 354 Q HN 0.747 nan 8.270 nan 0.000 0.415 355 Y N 2.442 122.809 120.300 0.112 0.000 2.030 355 Y HA -0.349 4.201 4.550 0.000 0.000 0.274 355 Y C 2.763 178.780 175.900 0.194 0.000 1.153 355 Y CA 2.545 60.748 58.100 0.172 0.000 1.115 355 Y CB -0.226 38.389 38.460 0.259 0.000 0.969 355 Y HN 0.193 nan 8.280 nan 0.000 0.488 356 K N 0.360 121.009 120.400 0.416 0.000 2.127 356 K HA -0.245 4.075 4.320 0.000 0.000 0.208 356 K C 1.984 178.616 176.600 0.053 0.000 1.047 356 K CA 1.646 58.066 56.287 0.221 0.000 0.927 356 K CB -0.529 32.148 32.500 0.295 0.000 0.716 356 K HN 0.386 nan 8.250 nan 0.000 0.450 357 A N 0.807 123.665 122.820 0.063 0.000 1.930 357 A HA -0.070 4.250 4.320 0.000 0.000 0.217 357 A C 2.162 179.724 177.584 -0.037 0.000 1.175 357 A CA 1.328 53.375 52.037 0.017 0.000 0.627 357 A CB -0.572 18.448 19.000 0.034 0.000 0.815 357 A HN 0.395 nan 8.150 nan 0.000 0.443 358 L N -1.188 119.983 121.223 -0.085 0.000 2.093 358 L HA -0.146 4.194 4.340 0.000 0.000 0.208 358 L C 2.551 179.316 176.870 -0.176 0.000 1.085 358 L CA 1.155 55.912 54.840 -0.139 0.000 0.755 358 L CB -0.177 41.761 42.059 -0.202 0.000 0.904 358 L HN 0.271 nan 8.230 nan 0.000 0.435 359 M N -1.014 118.441 119.600 -0.241 0.000 2.229 359 M HA -0.118 4.362 4.480 0.000 0.000 0.264 359 M C 2.449 178.688 176.300 -0.102 0.000 1.063 359 M CA 1.614 56.801 55.300 -0.189 0.000 1.114 359 M CB -1.447 31.041 32.600 -0.187 0.000 1.387 359 M HN 0.362 nan 8.290 nan 0.000 0.420 360 A N 0.565 123.340 122.820 -0.075 0.000 1.865 360 A HA -0.216 4.104 4.320 0.000 0.000 0.217 360 A C 2.291 179.849 177.584 -0.044 0.000 1.191 360 A CA 3.044 55.053 52.037 -0.046 0.000 0.623 360 A CB -1.456 17.529 19.000 -0.025 0.000 0.826 360 A HN 0.596 nan 8.150 nan 0.000 0.444 361 T N -2.083 112.443 114.554 -0.046 0.000 2.721 361 T HA -0.202 4.148 4.350 0.000 0.000 0.268 361 T C 1.293 175.969 174.700 -0.042 0.000 1.038 361 T CA 1.729 63.806 62.100 -0.039 0.000 1.145 361 T CB -0.444 68.400 68.868 -0.038 0.000 0.858 361 T HN 0.415 nan 8.240 nan 0.000 0.459 362 E N 1.109 121.277 120.200 -0.053 0.000 2.365 362 E HA 0.196 4.546 4.350 0.000 0.000 0.188 362 E C 1.747 178.319 176.600 -0.046 0.000 1.102 362 E CA 0.525 56.894 56.400 -0.052 0.000 0.927 362 E CB -0.577 29.085 29.700 -0.063 0.000 1.073 362 E HN 0.813 nan 8.360 nan 0.000 0.467 363 G N 0.353 109.129 108.800 -0.040 0.000 2.353 363 G HA2 -0.351 3.609 3.960 0.000 0.000 0.258 363 G HA3 -0.351 3.609 3.960 0.000 0.000 0.258 363 G C 0.690 175.567 174.900 -0.039 0.000 1.013 363 G CA 0.724 45.803 45.100 -0.035 0.000 0.622 363 G HN 0.246 nan 8.290 nan 0.000 0.535 364 V N 1.107 120.994 119.914 -0.046 0.000 2.732 364 V HA 0.518 4.638 4.120 0.000 0.000 0.297 364 V C 0.461 176.523 176.094 -0.054 0.000 1.060 364 V CA -0.589 61.682 62.300 -0.049 0.000 1.038 364 V CB 1.703 33.496 31.823 -0.051 0.000 1.003 364 V HN 0.417 nan 8.190 nan 0.000 0.481 365 N N 2.402 121.068 118.700 -0.057 0.000 2.295 365 N HA 0.577 5.317 4.740 0.000 0.000 0.293 365 N C -1.081 174.375 175.510 -0.089 0.000 1.040 365 N CA -0.437 52.576 53.050 -0.061 0.000 0.840 365 N CB 2.291 40.751 38.487 -0.046 0.000 1.468 365 N HN 0.730 nan 8.380 nan 0.000 0.478 366 I N -0.769 119.732 120.570 -0.116 0.000 2.863 366 I HA 0.595 4.765 4.170 0.000 0.000 0.311 366 I C -0.325 175.660 176.117 -0.221 0.000 1.026 366 I CA -0.750 60.424 61.300 -0.209 0.000 1.077 366 I CB 1.795 39.611 38.000 -0.308 0.000 1.262 366 I HN 0.112 nan 8.210 nan 0.000 0.461 367 E N 2.760 122.792 120.200 -0.281 0.000 2.235 367 E HA 0.392 4.743 4.350 0.000 0.000 0.252 367 E C -1.611 174.881 176.600 -0.180 0.000 0.886 367 E CA -0.441 55.859 56.400 -0.167 0.000 0.767 367 E CB 1.459 31.100 29.700 -0.098 0.000 1.205 367 E HN 0.485 nan 8.360 nan 0.000 0.421 368 F N 2.358 122.331 119.950 0.039 0.000 2.423 368 F HA 0.077 4.604 4.527 0.000 0.000 0.356 368 F C 1.412 177.231 175.800 0.031 0.000 1.170 368 F CA -0.394 57.633 58.000 0.045 0.000 1.163 368 F CB 0.613 39.648 39.000 0.059 0.000 1.318 368 F HN 0.104 nan 8.300 nan 0.000 0.569 369 T N -1.117 113.549 114.554 0.188 0.000 2.913 369 T HA 0.067 4.417 4.350 0.000 0.000 0.297 369 T C 0.982 175.751 174.700 0.115 0.000 1.029 369 T CA -0.894 61.275 62.100 0.115 0.000 1.104 369 T CB 1.048 69.957 68.868 0.069 0.000 0.964 369 T HN 0.406 nan 8.240 nan 0.000 0.532 370 D N 1.596 122.042 120.400 0.078 0.000 2.309 370 D HA -0.036 4.604 4.640 0.000 0.000 0.212 370 D C 2.164 178.494 176.300 0.050 0.000 0.968 370 D CA 1.035 55.070 54.000 0.059 0.000 0.882 370 D CB -0.183 40.641 40.800 0.041 0.000 0.918 370 D HN 0.670 nan 8.370 nan 0.000 0.503 371 S N -0.386 115.345 115.700 0.052 0.000 2.387 371 S HA -0.031 4.439 4.470 0.000 0.000 0.226 371 S C 2.100 176.730 174.600 0.051 0.000 1.026 371 S CA 1.000 59.226 58.200 0.042 0.000 0.972 371 S CB -0.375 62.847 63.200 0.038 0.000 0.814 371 S HN 0.381 nan 8.310 nan 0.000 0.477 372 G N 1.471 110.319 108.800 0.080 0.000 2.411 372 G HA2 0.054 4.014 3.960 0.000 0.000 0.213 372 G HA3 0.054 4.014 3.960 0.000 0.000 0.213 372 G C 1.324 176.271 174.900 0.078 0.000 1.166 372 G CA 0.118 45.274 45.100 0.094 0.000 0.802 372 G HN 0.415 nan 8.290 nan 0.000 0.533 373 I N 0.765 121.387 120.570 0.086 0.000 2.185 373 I HA -0.265 3.905 4.170 0.000 0.000 0.246 373 I C 2.689 178.820 176.117 0.024 0.000 1.088 373 I CA 1.744 63.068 61.300 0.041 0.000 1.347 373 I CB -0.009 38.011 38.000 0.033 0.000 1.041 373 I HN 0.123 nan 8.210 nan 0.000 0.415 374 K N 0.211 120.627 120.400 0.026 0.000 2.063 374 K HA -0.184 4.136 4.320 0.000 0.000 0.208 374 K C 2.283 178.880 176.600 -0.004 0.000 1.048 374 K CA 1.263 57.557 56.287 0.011 0.000 0.928 374 K CB 0.034 32.537 32.500 0.005 0.000 0.713 374 K HN 0.078 nan 8.250 nan 0.000 0.442 375 R N 0.410 120.910 120.500 -0.000 0.000 2.075 375 R HA -0.051 4.289 4.340 0.000 0.000 0.232 375 R C 2.193 178.475 176.300 -0.029 0.000 1.126 375 R CA 0.926 57.017 56.100 -0.014 0.000 0.963 375 R CB -0.693 29.603 30.300 -0.006 0.000 0.858 375 R HN 0.262 nan 8.270 nan 0.000 0.435 376 I N 1.132 121.689 120.570 -0.021 0.000 2.087 376 I HA -0.275 3.895 4.170 0.000 0.000 0.240 376 I C 2.469 178.533 176.117 -0.088 0.000 1.054 376 I CA 1.753 63.025 61.300 -0.047 0.000 1.311 376 I CB -1.623 36.354 38.000 -0.039 0.000 1.024 376 I HN 0.077 nan 8.210 nan 0.000 0.402 377 A N -0.004 122.781 122.820 -0.059 0.000 1.902 377 A HA -0.241 4.079 4.320 0.000 0.000 0.217 377 A C 2.308 179.828 177.584 -0.107 0.000 1.181 377 A CA 1.815 53.803 52.037 -0.082 0.000 0.623 377 A CB -0.798 18.253 19.000 0.085 0.000 0.818 377 A HN 0.483 nan 8.150 nan 0.000 0.443 378 E N -0.534 119.633 120.200 -0.055 0.000 2.209 378 E HA -0.109 4.241 4.350 0.000 0.000 0.196 378 E C 2.018 178.607 176.600 -0.018 0.000 0.993 378 E CA 0.941 57.313 56.400 -0.047 0.000 0.819 378 E CB -0.183 29.490 29.700 -0.045 0.000 0.745 378 E HN 0.656 nan 8.360 nan 0.000 0.477 379 A N 0.784 123.568 122.820 -0.061 0.000 1.849 379 A HA 0.126 4.446 4.320 0.000 0.000 0.214 379 A C 2.383 179.900 177.584 -0.112 0.000 1.269 379 A CA 1.096 53.096 52.037 -0.060 0.000 0.605 379 A CB -1.157 17.799 19.000 -0.073 0.000 0.937 379 A HN 0.307 nan 8.150 nan 0.000 0.461 380 A N -0.700 121.966 122.820 -0.257 0.000 1.923 380 A HA -0.330 3.990 4.320 0.000 0.000 0.222 380 A C 2.113 179.461 177.584 -0.394 0.000 1.258 380 A CA 2.306 54.079 52.037 -0.440 0.000 0.670 380 A CB -1.472 17.001 19.000 -0.878 0.000 0.834 380 A HN 0.950 nan 8.150 nan 0.000 0.470 381 W N 0.207 121.159 121.300 -0.579 0.000 2.322 381 W HA -0.230 4.430 4.660 0.000 0.000 0.326 381 W C 2.140 178.598 176.519 -0.102 0.000 1.224 381 W CA 2.379 59.592 57.345 -0.221 0.000 1.257 381 W CB -0.964 28.456 29.460 -0.067 0.000 1.174 381 W HN 0.465 nan 8.180 nan 0.000 0.460 382 Q N 0.437 120.447 119.800 0.350 0.000 2.103 382 Q HA -0.242 4.098 4.340 0.000 0.000 0.213 382 Q C 2.187 178.184 176.000 -0.004 0.000 1.008 382 Q CA 3.029 58.964 55.803 0.220 0.000 0.879 382 Q CB -1.119 27.713 28.738 0.156 0.000 0.946 382 Q HN 0.401 nan 8.270 nan 0.000 0.413 383 V N 1.116 121.002 119.914 -0.047 0.000 2.237 383 V HA -0.258 3.862 4.120 0.000 0.000 0.245 383 V C 2.115 178.139 176.094 -0.116 0.000 1.046 383 V CA 2.041 64.298 62.300 -0.072 0.000 1.007 383 V CB -0.971 30.806 31.823 -0.076 0.000 0.638 383 V HN 0.253 nan 8.190 nan 0.000 0.445 384 N N 0.077 118.678 118.700 -0.165 0.000 2.091 384 N HA -0.229 4.511 4.740 0.000 0.000 0.193 384 N C 1.935 177.301 175.510 -0.239 0.000 1.021 384 N CA 2.009 54.946 53.050 -0.188 0.000 0.862 384 N CB -0.342 38.029 38.487 -0.193 0.000 1.018 384 N HN 0.620 nan 8.380 nan 0.000 0.429 385 E N 0.625 120.617 120.200 -0.346 0.000 2.015 385 E HA -0.082 4.268 4.350 0.000 0.000 0.191 385 E C 2.063 178.582 176.600 -0.135 0.000 0.991 385 E CA 1.554 57.778 56.400 -0.294 0.000 0.802 385 E CB -0.473 29.031 29.700 -0.327 0.000 0.759 385 E HN 0.391 nan 8.360 nan 0.000 0.447 386 S N -0.503 115.144 115.700 -0.088 0.000 2.359 386 S HA -0.248 4.222 4.470 0.000 0.000 0.222 386 S C 2.235 176.806 174.600 -0.049 0.000 1.038 386 S CA 2.488 60.662 58.200 -0.042 0.000 1.051 386 S CB -1.482 61.706 63.200 -0.019 0.000 0.944 386 S HN 0.505 nan 8.310 nan 0.000 0.433 387 T N 1.145 115.663 114.554 -0.061 0.000 2.925 387 T HA 0.151 4.501 4.350 0.000 0.000 0.232 387 T C 0.188 174.846 174.700 -0.069 0.000 1.055 387 T CA 0.531 62.595 62.100 -0.060 0.000 1.419 387 T CB -0.532 68.298 68.868 -0.063 0.000 1.094 387 T HN 0.721 nan 8.240 nan 0.000 0.423 388 E N 0.965 121.117 120.200 -0.080 0.000 2.397 388 E HA 0.310 4.660 4.350 0.000 0.000 0.293 388 E C -1.647 174.901 176.600 -0.085 0.000 0.930 388 E CA -0.783 55.570 56.400 -0.078 0.000 0.793 388 E CB 0.730 30.392 29.700 -0.063 0.000 1.259 388 E HN 0.443 nan 8.360 nan 0.000 0.406 389 N N 1.960 120.601 118.700 -0.099 0.000 2.353 389 N HA 0.041 4.781 4.740 0.000 0.000 0.248 389 N C 0.093 175.573 175.510 -0.050 0.000 1.240 389 N CA 0.817 53.809 53.050 -0.097 0.000 0.862 389 N CB 0.433 38.851 38.487 -0.114 0.000 1.086 389 N HN 0.563 nan 8.380 nan 0.000 0.453 390 I N 0.479 121.037 120.570 -0.021 0.000 5.007 390 I HA 0.334 4.504 4.170 0.000 0.000 0.323 390 I C 1.048 177.184 176.117 0.030 0.000 1.195 390 I CA 0.202 61.501 61.300 -0.003 0.000 1.407 390 I CB -0.208 37.782 38.000 -0.017 0.000 1.544 390 I HN 0.742 nan 8.210 nan 0.000 0.505 391 G N 1.623 110.490 108.800 0.113 0.000 2.584 391 G HA2 -0.099 3.861 3.960 0.000 0.000 0.229 391 G HA3 -0.099 3.861 3.960 0.000 0.000 0.229 391 G C 0.912 175.945 174.900 0.223 0.000 1.320 391 G CA 0.106 45.313 45.100 0.179 0.000 0.891 391 G HN 0.730 nan 8.290 nan 0.000 0.573 392 A N -0.510 122.382 122.820 0.120 0.000 1.762 392 A HA -0.414 3.906 4.320 0.000 0.000 0.285 392 A C 2.532 180.057 177.584 -0.099 0.000 2.926 392 A CA 4.032 56.125 52.037 0.093 0.000 0.873 392 A CB -1.163 17.861 19.000 0.040 0.000 0.820 392 A HN 1.447 nan 8.150 nan 0.000 0.524 393 R N -2.048 118.327 120.500 -0.208 0.000 2.162 393 R HA -0.263 4.077 4.340 0.000 0.000 0.245 393 R C 2.210 178.231 176.300 -0.465 0.000 1.129 393 R CA 1.697 57.507 56.100 -0.482 0.000 0.940 393 R CB -0.679 29.526 30.300 -0.158 0.000 0.875 393 R HN 0.484 nan 8.270 nan 0.000 0.437 394 R N 1.261 121.656 120.500 -0.174 0.000 2.178 394 R HA -0.162 4.179 4.340 0.000 0.000 0.257 394 R C 2.336 178.545 176.300 -0.153 0.000 1.163 394 R CA 1.458 57.479 56.100 -0.131 0.000 0.981 394 R CB -1.032 29.207 30.300 -0.103 0.000 0.878 394 R HN 0.358 nan 8.270 nan 0.000 0.454 395 L N -0.518 120.611 121.223 -0.157 0.000 1.956 395 L HA -0.276 4.064 4.340 0.000 0.000 0.216 395 L C 2.452 179.341 176.870 0.032 0.000 1.073 395 L CA 1.900 56.705 54.840 -0.058 0.000 0.762 395 L CB -1.048 41.048 42.059 0.062 0.000 0.889 395 L HN 0.260 nan 8.230 nan 0.000 0.433 396 H N -0.018 119.059 119.070 0.011 0.000 2.297 396 H HA -0.202 4.354 4.556 0.000 0.000 0.289 396 H C 2.338 177.667 175.328 0.002 0.000 1.105 396 H CA 2.088 58.142 56.048 0.010 0.000 1.219 396 H CB -1.632 28.148 29.762 0.029 0.000 1.351 396 H HN 0.420 nan 8.280 nan 0.000 0.481 397 T N 1.637 116.254 114.554 0.106 0.000 2.643 397 T HA -0.141 4.209 4.350 0.000 0.000 0.264 397 T C 2.418 177.132 174.700 0.023 0.000 1.045 397 T CA 2.384 64.517 62.100 0.056 0.000 1.155 397 T CB -1.109 67.774 68.868 0.024 0.000 0.863 397 T HN 0.405 nan 8.240 nan 0.000 0.420 398 V N 1.422 121.329 119.914 -0.012 0.000 2.317 398 V HA -0.194 3.926 4.120 0.000 0.000 0.251 398 V C 2.350 178.428 176.094 -0.027 0.000 1.065 398 V CA 1.972 64.254 62.300 -0.030 0.000 1.049 398 V CB -1.310 30.470 31.823 -0.071 0.000 0.651 398 V HN 0.437 nan 8.190 nan 0.000 0.450 399 L N -0.029 121.174 121.223 -0.033 0.000 1.961 399 L HA -0.082 4.258 4.340 0.000 0.000 0.209 399 L C 2.721 179.542 176.870 -0.080 0.000 1.075 399 L CA 2.397 57.191 54.840 -0.077 0.000 0.749 399 L CB -0.636 41.355 42.059 -0.112 0.000 0.890 399 L HN 0.377 nan 8.230 nan 0.000 0.433 400 E N 0.010 120.188 120.200 -0.037 0.000 2.114 400 E HA -0.326 4.025 4.350 0.000 0.000 0.199 400 E C 2.243 178.878 176.600 0.058 0.000 1.008 400 E CA 1.901 58.318 56.400 0.028 0.000 0.810 400 E CB -0.218 29.534 29.700 0.087 0.000 0.739 400 E HN 0.408 nan 8.360 nan 0.000 0.456 401 R N 0.165 120.692 120.500 0.045 0.000 2.081 401 R HA -0.100 4.240 4.340 0.000 0.000 0.235 401 R C 2.458 178.798 176.300 0.065 0.000 1.131 401 R CA 1.651 57.781 56.100 0.050 0.000 0.960 401 R CB -0.628 29.692 30.300 0.033 0.000 0.856 401 R HN 0.383 nan 8.270 nan 0.000 0.436 402 L N -0.983 120.271 121.223 0.051 0.000 2.109 402 L HA 0.091 4.431 4.340 0.000 0.000 0.207 402 L C 1.303 178.261 176.870 0.146 0.000 1.086 402 L CA 1.319 56.207 54.840 0.080 0.000 0.760 402 L CB -0.241 41.801 42.059 -0.029 0.000 0.910 402 L HN 0.147 nan 8.230 nan 0.000 0.437 403 M N 0.411 120.076 119.600 0.108 0.000 2.691 403 M HA 0.036 4.516 4.480 0.000 0.000 0.227 403 M C 1.405 177.873 176.300 0.279 0.000 1.120 403 M CA 0.369 55.792 55.300 0.205 0.000 1.034 403 M CB -1.266 31.344 32.600 0.017 0.000 1.675 403 M HN 0.497 nan 8.290 nan 0.000 0.514 404 E N 1.438 121.763 120.200 0.208 0.000 1.939 404 E HA -0.285 4.065 4.350 0.000 0.000 0.227 404 E C 1.369 178.097 176.600 0.213 0.000 0.964 404 E CA 2.398 58.901 56.400 0.171 0.000 0.881 404 E CB 0.113 29.864 29.700 0.083 0.000 0.810 404 E HN 0.447 nan 8.360 nan 0.000 0.571 405 E N 0.086 120.396 120.200 0.184 0.000 2.119 405 E HA -0.280 4.071 4.350 0.000 0.000 0.221 405 E C 2.074 178.830 176.600 0.259 0.000 1.062 405 E CA 2.377 58.911 56.400 0.224 0.000 0.894 405 E CB -0.408 29.403 29.700 0.185 0.000 0.785 405 E HN 0.379 nan 8.360 nan 0.000 0.472 406 I N 0.771 121.495 120.570 0.257 0.000 2.141 406 I HA -0.376 3.794 4.170 0.000 0.000 0.243 406 I C 2.451 178.673 176.117 0.174 0.000 1.035 406 I CA 1.843 63.269 61.300 0.210 0.000 1.302 406 I CB -1.824 36.332 38.000 0.260 0.000 1.006 406 I HN 0.118 nan 8.210 nan 0.000 0.413 407 S N -0.739 115.103 115.700 0.236 0.000 2.368 407 S HA -0.214 4.256 4.470 0.000 0.000 0.225 407 S C 2.010 176.704 174.600 0.157 0.000 1.030 407 S CA 1.146 59.455 58.200 0.181 0.000 0.999 407 S CB -0.381 62.973 63.200 0.256 0.000 0.844 407 S HN 0.470 nan 8.310 nan 0.000 0.459 408 Y N 2.985 123.331 120.300 0.078 0.000 2.159 408 Y HA -0.033 4.517 4.550 0.000 0.000 0.263 408 Y C 0.439 176.362 175.900 0.038 0.000 1.082 408 Y CA 1.732 59.863 58.100 0.052 0.000 1.072 408 Y CB -0.816 37.674 38.460 0.050 0.000 1.003 408 Y HN 0.344 nan 8.280 nan 0.000 0.474 409 D N 1.117 121.492 120.400 -0.041 0.000 2.489 409 D HA 0.312 4.952 4.640 0.000 0.000 0.237 409 D C 0.438 176.702 176.300 -0.060 0.000 1.212 409 D CA 0.569 54.481 54.000 -0.147 0.000 1.058 409 D CB 0.549 41.374 40.800 0.041 0.000 1.098 409 D HN 0.451 nan 8.370 nan 0.000 0.509 410 A N 2.006 124.763 122.820 -0.104 0.000 1.997 410 A HA 0.030 4.350 4.320 0.000 0.000 0.214 410 A C 1.992 179.535 177.584 -0.068 0.000 1.458 410 A CA 0.431 52.430 52.037 -0.062 0.000 0.692 410 A CB -0.587 18.374 19.000 -0.064 0.000 1.145 410 A HN 0.436 nan 8.150 nan 0.000 0.515 411 S N 0.238 115.886 115.700 -0.085 0.000 2.469 411 S HA -0.152 4.318 4.470 0.000 0.000 0.238 411 S C 1.076 175.636 174.600 -0.066 0.000 0.998 411 S CA 1.549 59.707 58.200 -0.070 0.000 0.957 411 S CB -0.482 62.674 63.200 -0.073 0.000 0.764 411 S HN 0.494 nan 8.310 nan 0.000 0.514 412 D N 1.075 121.426 120.400 -0.082 0.000 2.378 412 D HA 0.073 4.713 4.640 0.000 0.000 0.227 412 D C 0.614 176.894 176.300 -0.035 0.000 1.012 412 D CA 0.607 54.569 54.000 -0.063 0.000 0.905 412 D CB -0.069 40.683 40.800 -0.081 0.000 0.895 412 D HN 0.591 nan 8.370 nan 0.000 0.532 413 L N -3.029 118.173 121.223 -0.034 0.000 3.693 413 L HA 0.327 4.667 4.340 0.000 0.000 0.357 413 L C 0.321 177.173 176.870 -0.030 0.000 1.330 413 L CA -0.592 54.233 54.840 -0.024 0.000 1.046 413 L CB -0.630 41.421 42.059 -0.014 0.000 1.407 413 L HN -0.239 nan 8.230 nan 0.000 0.614 414 S N 0.599 116.278 115.700 -0.035 0.000 2.550 414 S HA 0.405 4.875 4.470 0.000 0.000 0.285 414 S C 1.518 176.100 174.600 -0.031 0.000 1.326 414 S CA 1.498 59.677 58.200 -0.035 0.000 1.037 414 S CB 0.486 63.664 63.200 -0.036 0.000 0.838 414 S HN 1.412 nan 8.310 nan 0.000 0.519 415 G N 3.511 112.293 108.800 -0.031 0.000 5.219 415 G HA2 -0.303 3.657 3.960 0.000 0.000 0.267 415 G HA3 -0.303 3.657 3.960 0.000 0.000 0.267 415 G C 0.046 174.927 174.900 -0.031 0.000 1.495 415 G CA 0.320 45.403 45.100 -0.028 0.000 0.988 415 G HN 1.322 nan 8.290 nan 0.000 0.707 416 Q N 1.290 121.072 119.800 -0.031 0.000 2.616 416 Q HA 0.398 4.738 4.340 0.000 0.000 0.269 416 Q C 0.052 176.025 176.000 -0.045 0.000 1.148 416 Q CA 0.834 56.616 55.803 -0.035 0.000 1.003 416 Q CB 0.208 28.926 28.738 -0.033 0.000 1.322 416 Q HN 0.565 nan 8.270 nan 0.000 0.518 417 N N 0.193 118.862 118.700 -0.051 0.000 2.361 417 N HA 0.417 5.157 4.740 0.000 0.000 0.302 417 N C -1.331 174.125 175.510 -0.091 0.000 1.074 417 N CA -0.762 52.248 53.050 -0.067 0.000 0.850 417 N CB 0.997 39.449 38.487 -0.058 0.000 1.228 417 N HN 0.605 nan 8.380 nan 0.000 0.491 418 I N -0.019 120.476 120.570 -0.125 0.000 2.648 418 I HA 0.483 4.653 4.170 0.000 0.000 0.304 418 I C 0.111 176.090 176.117 -0.230 0.000 1.009 418 I CA -0.875 60.313 61.300 -0.186 0.000 1.114 418 I CB 1.029 38.900 38.000 -0.215 0.000 1.293 418 I HN 0.526 nan 8.210 nan 0.000 0.449 419 T N 1.821 116.206 114.554 -0.281 0.000 2.770 419 T HA 0.679 5.029 4.350 0.000 0.000 0.283 419 T C -0.475 174.010 174.700 -0.359 0.000 0.988 419 T CA -0.484 61.467 62.100 -0.250 0.000 0.957 419 T CB 1.061 69.837 68.868 -0.153 0.000 0.930 419 T HN 0.348 nan 8.240 nan 0.000 0.443 420 I N 5.621 126.050 120.570 -0.235 0.000 2.316 420 I HA 0.248 4.418 4.170 0.000 0.000 0.286 420 I C 0.447 176.624 176.117 0.099 0.000 1.107 420 I CA -0.423 60.850 61.300 -0.046 0.000 1.219 420 I CB 0.136 38.112 38.000 -0.039 0.000 1.455 420 I HN 0.717 nan 8.210 nan 0.000 0.498 421 D N 4.075 124.542 120.400 0.112 0.000 2.440 421 D HA 0.349 4.989 4.640 0.000 0.000 0.258 421 D C 1.155 177.521 176.300 0.110 0.000 1.092 421 D CA -0.616 53.442 54.000 0.097 0.000 1.016 421 D CB 1.366 42.200 40.800 0.057 0.000 1.141 421 D HN 0.250 nan 8.370 nan 0.000 0.552 422 A N 0.377 123.237 122.820 0.068 0.000 1.940 422 A HA -0.226 4.094 4.320 0.000 0.000 0.219 422 A C 1.619 179.225 177.584 0.035 0.000 1.176 422 A CA 1.693 53.755 52.037 0.043 0.000 0.631 422 A CB -0.507 18.510 19.000 0.028 0.000 0.814 422 A HN 0.611 nan 8.150 nan 0.000 0.446 423 D N -1.988 118.443 120.400 0.053 0.000 2.137 423 D HA -0.110 4.531 4.640 0.000 0.000 0.202 423 D C 1.729 178.064 176.300 0.060 0.000 0.970 423 D CA 1.357 55.388 54.000 0.051 0.000 0.837 423 D CB -0.405 40.431 40.800 0.060 0.000 0.981 423 D HN 0.659 nan 8.370 nan 0.000 0.475 424 Y N 2.120 122.386 120.300 -0.056 0.000 2.114 424 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 424 Y C 2.202 177.948 175.900 -0.256 0.000 1.165 424 Y CA 1.354 59.374 58.100 -0.132 0.000 1.148 424 Y CB -0.201 38.179 38.460 -0.134 0.000 0.972 424 Y HN -0.246 nan 8.280 nan 0.000 0.504 425 V N 0.546 120.322 119.914 -0.230 0.000 2.232 425 V HA -0.416 3.704 4.120 0.000 0.000 0.241 425 V C 2.507 178.471 176.094 -0.216 0.000 1.036 425 V CA 2.566 64.694 62.300 -0.287 0.000 0.993 425 V CB -1.441 30.333 31.823 -0.082 0.000 0.639 425 V HN 0.659 nan 8.190 nan 0.000 0.459 426 S N 0.025 115.673 115.700 -0.088 0.000 2.389 426 S HA -0.410 4.060 4.470 0.000 0.000 0.231 426 S C 1.923 176.512 174.600 -0.018 0.000 1.052 426 S CA 2.257 60.434 58.200 -0.038 0.000 1.053 426 S CB -0.761 62.432 63.200 -0.013 0.000 0.886 426 S HN 0.553 nan 8.310 nan 0.000 0.456 427 K N 0.769 121.157 120.400 -0.020 0.000 2.144 427 K HA -0.238 4.083 4.320 0.000 0.000 0.209 427 K C 2.032 178.717 176.600 0.141 0.000 1.047 427 K CA 2.090 58.413 56.287 0.060 0.000 0.927 427 K CB -0.237 32.321 32.500 0.097 0.000 0.716 427 K HN 0.732 nan 8.250 nan 0.000 0.454 428 H N -0.849 118.131 119.070 -0.151 0.000 2.279 428 H HA -0.031 4.525 4.556 0.000 0.000 0.327 428 H C 2.110 177.384 175.328 -0.089 0.000 1.122 428 H CA 0.298 56.262 56.048 -0.140 0.000 1.618 428 H CB -0.007 29.622 29.762 -0.221 0.000 1.495 428 H HN -0.036 nan 8.280 nan 0.000 0.592 429 L N 1.397 122.662 121.223 0.070 0.000 1.991 429 L HA -0.267 4.073 4.340 0.000 0.000 0.221 429 L C 1.867 178.744 176.870 0.010 0.000 1.079 429 L CA 1.515 56.366 54.840 0.018 0.000 0.778 429 L CB -1.467 40.586 42.059 -0.011 0.000 0.893 429 L HN 0.375 nan 8.230 nan 0.000 0.437 430 D N -0.309 120.095 120.400 0.006 0.000 4.742 430 D HA -0.340 4.300 4.640 0.000 0.000 0.284 430 D C 2.043 178.348 176.300 0.009 0.000 1.470 430 D CA 2.469 56.473 54.000 0.007 0.000 0.932 430 D CB -0.276 40.530 40.800 0.010 0.000 0.901 430 D HN 0.409 nan 8.370 nan 0.000 0.689 431 A N -0.208 122.616 122.820 0.008 0.000 1.841 431 A HA -0.198 4.122 4.320 0.000 0.000 0.216 431 A C 2.361 179.949 177.584 0.007 0.000 1.199 431 A CA 2.183 54.223 52.037 0.005 0.000 0.621 431 A CB -1.031 17.968 19.000 -0.001 0.000 0.835 431 A HN 0.255 nan 8.150 nan 0.000 0.445 432 L N -0.022 121.205 121.223 0.007 0.000 1.980 432 L HA -0.317 4.023 4.340 0.000 0.000 0.232 432 L C 2.660 179.540 176.870 0.015 0.000 1.092 432 L CA 2.648 57.495 54.840 0.012 0.000 0.808 432 L CB -1.495 40.571 42.059 0.012 0.000 0.908 432 L HN 0.395 nan 8.230 nan 0.000 0.442 433 V N -1.351 118.569 119.914 0.011 0.000 2.257 433 V HA -0.410 3.710 4.120 0.000 0.000 0.257 433 V C 2.579 178.683 176.094 0.017 0.000 1.077 433 V CA 2.240 64.546 62.300 0.011 0.000 1.063 433 V CB -2.096 29.734 31.823 0.011 0.000 0.664 433 V HN 0.547 nan 8.190 nan 0.000 0.450 434 A N 0.566 123.396 122.820 0.017 0.000 1.865 434 A HA -0.232 4.088 4.320 0.000 0.000 0.217 434 A C 1.579 179.174 177.584 0.019 0.000 1.191 434 A CA 1.677 53.724 52.037 0.018 0.000 0.623 434 A CB -0.850 18.159 19.000 0.015 0.000 0.826 434 A HN 0.623 nan 8.150 nan 0.000 0.444 435 D N 0.452 120.863 120.400 0.019 0.000 2.429 435 D HA 0.075 4.715 4.640 0.000 0.000 0.253 435 D C 1.040 177.362 176.300 0.036 0.000 1.294 435 D CA 0.184 54.198 54.000 0.024 0.000 1.063 435 D CB -0.098 40.714 40.800 0.020 0.000 1.096 435 D HN 0.515 nan 8.370 nan 0.000 0.516 436 E N 1.579 121.798 120.200 0.033 0.000 2.012 436 E HA -0.191 4.160 4.350 0.000 0.000 0.197 436 E C 0.361 176.998 176.600 0.063 0.000 1.007 436 E CA 0.881 57.302 56.400 0.035 0.000 0.816 436 E CB 0.016 29.729 29.700 0.022 0.000 0.762 436 E HN 0.434 nan 8.360 nan 0.000 0.451 437 D N 0.478 120.921 120.400 0.072 0.000 2.817 437 D HA -0.020 4.620 4.640 0.000 0.000 0.226 437 D C 0.541 176.952 176.300 0.184 0.000 1.080 437 D CA 0.383 54.456 54.000 0.122 0.000 1.114 437 D CB 0.068 40.921 40.800 0.088 0.000 1.159 437 D HN 0.099 nan 8.370 nan 0.000 0.449 438 L N -1.004 120.364 121.223 0.242 0.000 1.381 438 L HA -0.109 4.232 4.340 0.000 0.000 0.129 438 L C 1.384 178.446 176.870 0.320 0.000 1.359 438 L CA 0.444 55.454 54.840 0.284 0.000 1.203 438 L CB -0.875 41.236 42.059 0.087 0.000 2.498 438 L HN 0.078 nan 8.230 nan 0.000 0.478 439 S N 2.336 118.128 115.700 0.153 0.000 2.407 439 S HA -0.155 4.315 4.470 0.000 0.000 0.235 439 S C 1.477 176.121 174.600 0.073 0.000 1.036 439 S CA 1.492 59.747 58.200 0.092 0.000 1.013 439 S CB -0.747 62.476 63.200 0.039 0.000 0.820 439 S HN 0.533 nan 8.310 nan 0.000 0.476 440 R N 0.107 120.630 120.500 0.038 0.000 2.369 440 R HA 0.117 4.457 4.340 0.000 0.000 0.200 440 R C 0.620 176.743 176.300 -0.295 0.000 1.046 440 R CA 0.613 56.626 56.100 -0.144 0.000 1.057 440 R CB -0.526 29.629 30.300 -0.242 0.000 0.888 440 R HN 0.489 nan 8.270 nan 0.000 0.474 441 F N 0.025 119.969 119.950 -0.010 0.000 2.549 441 F HA 0.174 4.701 4.527 0.000 0.000 0.275 441 F C 1.886 177.683 175.800 -0.004 0.000 0.990 441 F CA -0.046 57.950 58.000 -0.006 0.000 1.274 441 F CB 0.229 39.225 39.000 -0.007 0.000 1.064 441 F HN -0.158 nan 8.300 nan 0.000 0.715 442 I N 0.001 120.687 120.570 0.194 0.000 3.928 442 I HA 0.335 4.505 4.170 0.000 0.000 0.335 442 I C -0.538 175.614 176.117 0.059 0.000 1.325 442 I CA 0.541 61.904 61.300 0.105 0.000 1.107 442 I CB -1.301 36.745 38.000 0.078 0.000 1.014 442 I HN -0.025 nan 8.210 nan 0.000 0.400 443 L N 0.000 121.248 121.223 0.041 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.844 54.840 0.007 0.000 0.813 443 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502