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 3i46_1_A DATA FIRST_RESID 9 DATA SEQUENCE DLKLVSHNVY MLSTVLYPNW GQYKRADLIG QSSYIKNNDV VIFNEAFDNG DATA SEQUENCE ASDKLLSNVK KEYPYQTPVL GRSQSGWDKT EGSYSSTVAE DGGVAIVSKY DATA SEQUENCE PIKEKIQHVF KSGcGFDNDS NKGFVYTKIE KNGKNVHVIG THTQSEDSRc DATA SEQUENCE GAGHDRKIRA EQMKEISDFV KKKNIPKDET VYIGGDLNVN KGTPEFKDML DATA SEQUENCE KNLNVNDVLY AGHNSTWDPQ SNSIAKYNYP NGKPEHLDYI FTDKDHKQPK DATA SEQUENCE QLVNEVVTEK PKPWDVYAAA YYYVYNDFSD HYPIKAYSK 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.358 176.300 0.096 0.000 2.045 9 D CA 0.000 54.062 54.000 0.104 0.000 0.868 9 D CB 0.000 40.879 40.800 0.131 0.000 0.688 10 L N 0.823 122.114 121.223 0.114 0.000 2.473 10 L HA 0.268 4.439 4.340 -0.282 0.000 0.268 10 L C 0.542 177.403 176.870 -0.016 0.000 1.215 10 L CA 0.209 55.045 54.840 -0.007 0.000 0.823 10 L CB 0.398 42.351 42.059 -0.177 0.000 1.099 10 L HN 0.139 nan 8.230 nan 0.000 0.483 11 K N 2.523 122.915 120.400 -0.013 0.000 2.376 11 K HA 0.662 4.813 4.320 -0.282 0.000 0.257 11 K C -1.495 175.083 176.600 -0.036 0.000 0.939 11 K CA -0.563 55.744 56.287 0.033 0.000 0.809 11 K CB 1.908 34.458 32.500 0.084 0.000 1.121 11 K HN 0.216 nan 8.250 nan 0.000 0.425 12 L N 1.593 122.772 121.223 -0.074 0.000 2.350 12 L HA 0.595 4.766 4.340 -0.282 0.000 0.260 12 L C -0.824 175.997 176.870 -0.081 0.000 1.015 12 L CA -1.034 53.729 54.840 -0.128 0.000 0.821 12 L CB 1.933 43.841 42.059 -0.252 0.000 1.370 12 L HN 0.236 nan 8.230 nan 0.000 0.416 13 V N 0.160 120.002 119.914 -0.119 0.000 2.715 13 V HA 0.735 4.686 4.120 -0.282 0.000 0.310 13 V C -0.547 175.451 176.094 -0.161 0.000 1.054 13 V CA -0.432 61.807 62.300 -0.101 0.000 0.928 13 V CB 2.122 33.917 31.823 -0.046 0.000 1.007 13 V HN 0.757 nan 8.190 nan 0.000 0.437 14 S N 3.072 118.702 115.700 -0.117 0.000 2.521 14 S HA 0.644 4.945 4.470 -0.282 0.000 0.295 14 S C -1.224 173.370 174.600 -0.011 0.000 1.098 14 S CA -0.448 57.689 58.200 -0.106 0.000 0.999 14 S CB 0.776 63.930 63.200 -0.077 0.000 1.034 14 S HN 0.920 nan 8.310 nan 0.000 0.483 15 H N 3.625 122.614 119.070 -0.135 0.000 3.083 15 H HA 0.274 4.660 4.556 -0.283 0.000 0.339 15 H C -1.223 174.070 175.328 -0.059 0.000 1.020 15 H CA -0.719 55.292 56.048 -0.061 0.000 1.360 15 H CB 1.005 30.789 29.762 0.037 0.000 1.811 15 H HN 0.617 nan 8.280 nan 0.000 0.493 16 N N 4.319 122.891 118.700 -0.214 0.000 2.406 16 N HA 0.011 4.582 4.740 -0.282 0.000 0.251 16 N C 0.745 175.949 175.510 -0.511 0.000 1.069 16 N CA -0.072 52.714 53.050 -0.441 0.000 0.947 16 N CB 1.283 39.300 38.487 -0.784 0.000 1.111 16 N HN 0.474 nan 8.380 nan 0.000 0.497 17 V N 2.291 121.954 119.914 -0.419 0.000 3.647 17 V HA 0.191 4.142 4.120 -0.282 0.000 0.279 17 V C 0.489 176.486 176.094 -0.161 0.000 1.314 17 V CA -0.322 61.748 62.300 -0.384 0.000 1.125 17 V CB -1.847 29.799 31.823 -0.295 0.000 0.907 17 V HN 0.685 nan 8.190 nan 0.000 0.434 18 Y N 1.238 121.352 120.300 -0.309 0.000 3.168 18 Y HA -0.240 4.144 4.550 -0.276 0.000 0.207 18 Y C 0.528 176.273 175.900 -0.259 0.000 1.280 18 Y CA 0.228 58.171 58.100 -0.262 0.000 1.235 18 Y CB -1.220 37.079 38.460 -0.268 0.000 1.370 18 Y HN 0.406 nan 8.280 nan 0.000 0.537 19 M N 2.678 122.102 119.600 -0.293 0.000 3.512 19 M HA 0.244 4.555 4.480 -0.282 0.000 0.231 19 M C 0.141 176.343 176.300 -0.162 0.000 1.345 19 M CA -0.097 55.039 55.300 -0.273 0.000 1.504 19 M CB -0.557 31.882 32.600 -0.269 0.000 1.074 19 M HN 0.214 nan 8.290 nan 0.000 0.615 20 L N 0.568 121.630 121.223 -0.268 0.000 2.482 20 L HA 0.057 4.228 4.340 -0.282 0.000 0.273 20 L C 1.312 178.228 176.870 0.078 0.000 1.228 20 L CA -0.010 54.782 54.840 -0.080 0.000 0.827 20 L CB 0.245 42.035 42.059 -0.449 0.000 1.099 20 L HN 0.485 nan 8.230 nan 0.000 0.494 21 S N 0.093 115.903 115.700 0.182 0.000 2.596 21 S HA -0.047 4.254 4.470 -0.282 0.000 0.298 21 S C 1.324 176.052 174.600 0.214 0.000 1.255 21 S CA -0.118 58.186 58.200 0.173 0.000 1.083 21 S CB 0.358 63.644 63.200 0.142 0.000 0.837 21 S HN 0.774 nan 8.310 nan 0.000 0.499 22 T N 2.786 117.438 114.554 0.164 0.000 3.098 22 T HA -0.021 4.159 4.350 -0.282 0.000 0.266 22 T C 1.524 176.304 174.700 0.134 0.000 1.145 22 T CA 0.860 63.070 62.100 0.184 0.000 1.092 22 T CB -0.202 68.796 68.868 0.218 0.000 0.908 22 T HN 0.434 nan 8.240 nan 0.000 0.526 23 V N 1.060 121.032 119.914 0.097 0.000 2.346 23 V HA 0.108 4.058 4.120 -0.282 0.000 0.244 23 V C 2.521 178.607 176.094 -0.013 0.000 1.037 23 V CA 1.214 63.540 62.300 0.043 0.000 1.029 23 V CB -0.394 31.448 31.823 0.031 0.000 0.663 23 V HN 0.473 nan 8.190 nan 0.000 0.454 24 L N -1.617 119.575 121.223 -0.053 0.000 2.418 24 L HA 0.071 4.242 4.340 -0.282 0.000 0.218 24 L C 0.128 176.665 176.870 -0.554 0.000 1.125 24 L CA 0.847 55.502 54.840 -0.309 0.000 0.835 24 L CB -0.010 41.821 42.059 -0.380 0.000 0.953 24 L HN 0.364 nan 8.230 nan 0.000 0.454 25 Y N -1.080 119.279 120.300 0.098 0.000 2.544 25 Y HA 0.272 4.653 4.550 -0.281 0.000 0.347 25 Y C -1.901 174.078 175.900 0.131 0.000 1.089 25 Y CA -1.820 56.367 58.100 0.145 0.000 1.230 25 Y CB 0.394 39.017 38.460 0.272 0.000 1.101 25 Y HN -0.115 nan 8.280 nan 0.000 0.641 26 P HA -0.016 nan 4.420 nan 0.000 0.233 26 P C 0.030 177.423 177.300 0.154 0.000 1.167 26 P CA 1.081 64.272 63.100 0.152 0.000 0.770 26 P CB 0.533 32.290 31.700 0.095 0.000 0.837 27 N N -1.508 117.266 118.700 0.123 0.000 2.416 27 N HA 0.069 4.640 4.740 -0.282 0.000 0.267 27 N C -0.111 175.424 175.510 0.041 0.000 1.294 27 N CA -0.152 52.945 53.050 0.078 0.000 0.891 27 N CB -0.174 38.324 38.487 0.019 0.000 1.238 27 N HN 0.237 nan 8.380 nan 0.000 0.508 28 W N 0.537 121.904 121.300 0.111 0.000 3.325 28 W HA 0.228 4.672 4.660 -0.360 0.000 0.370 28 W C 1.161 177.703 176.519 0.038 0.000 1.169 28 W CA -0.333 57.059 57.345 0.078 0.000 1.874 28 W CB 0.485 29.918 29.460 -0.044 0.000 1.076 28 W HN 0.222 nan 8.180 nan 0.000 0.684 29 G N 1.376 110.332 108.800 0.260 0.000 2.305 29 G HA2 -0.424 3.367 3.960 -0.282 0.000 0.287 29 G HA3 -0.424 3.367 3.960 -0.282 0.000 0.287 29 G C 0.793 175.600 174.900 -0.155 0.000 1.036 29 G CA 0.663 45.745 45.100 -0.030 0.000 0.887 29 G HN 0.326 nan 8.290 nan 0.000 0.505 30 Q N -1.010 118.790 119.800 0.000 0.000 1.985 30 Q HA -0.132 4.039 4.340 -0.282 0.000 0.207 30 Q C 2.222 178.135 176.000 -0.145 0.000 0.996 30 Q CA 2.495 58.237 55.803 -0.103 0.000 0.851 30 Q CB -0.372 28.306 28.738 -0.101 0.000 0.921 30 Q HN 0.757 nan 8.270 nan 0.000 0.418 31 Y N 0.635 120.891 120.300 -0.073 0.000 2.128 31 Y HA -0.236 4.144 4.550 -0.283 0.000 0.284 31 Y C 2.318 178.165 175.900 -0.089 0.000 1.154 31 Y CA 1.352 59.412 58.100 -0.067 0.000 1.149 31 Y CB -0.112 38.330 38.460 -0.031 0.000 0.976 31 Y HN 0.039 nan 8.280 nan 0.000 0.505 32 K N 0.509 120.931 120.400 0.036 0.000 2.097 32 K HA -0.173 3.978 4.320 -0.282 0.000 0.206 32 K C 2.055 178.563 176.600 -0.154 0.000 1.049 32 K CA 1.226 57.483 56.287 -0.050 0.000 0.933 32 K CB -0.109 32.353 32.500 -0.063 0.000 0.717 32 K HN 0.323 nan 8.250 nan 0.000 0.442 33 R N -0.242 120.088 120.500 -0.283 0.000 2.115 33 R HA -0.058 4.113 4.340 -0.282 0.000 0.230 33 R C 2.264 178.529 176.300 -0.059 0.000 1.111 33 R CA 0.937 56.905 56.100 -0.221 0.000 0.976 33 R CB -0.199 29.926 30.300 -0.292 0.000 0.870 33 R HN 0.162 nan 8.270 nan 0.000 0.445 34 A N 1.470 124.224 122.820 -0.110 0.000 1.933 34 A HA -0.187 3.964 4.320 -0.282 0.000 0.218 34 A C 1.410 178.963 177.584 -0.051 0.000 1.175 34 A CA 1.707 53.675 52.037 -0.116 0.000 0.628 34 A CB -0.222 18.671 19.000 -0.179 0.000 0.814 34 A HN 0.153 nan 8.150 nan 0.000 0.444 35 D N -0.109 120.283 120.400 -0.014 0.000 2.162 35 D HA -0.033 4.438 4.640 -0.282 0.000 0.203 35 D C 1.938 178.270 176.300 0.055 0.000 0.967 35 D CA 0.768 54.778 54.000 0.018 0.000 0.840 35 D CB -0.291 40.529 40.800 0.033 0.000 0.972 35 D HN 0.442 nan 8.370 nan 0.000 0.482 36 L N 0.475 121.756 121.223 0.097 0.000 2.093 36 L HA -0.097 4.074 4.340 -0.282 0.000 0.208 36 L C 2.428 179.490 176.870 0.318 0.000 1.085 36 L CA 0.649 55.634 54.840 0.242 0.000 0.755 36 L CB -0.235 41.985 42.059 0.267 0.000 0.904 36 L HN -0.002 nan 8.230 nan 0.000 0.435 37 I N -0.315 120.358 120.570 0.171 0.000 2.202 37 I HA -0.190 3.811 4.170 -0.282 0.000 0.242 37 I C 2.649 178.663 176.117 -0.170 0.000 1.091 37 I CA 1.379 62.604 61.300 -0.124 0.000 1.368 37 I CB -0.924 37.050 38.000 -0.042 0.000 1.058 37 I HN 0.257 nan 8.210 nan 0.000 0.410 38 G N 0.109 108.867 108.800 -0.069 0.000 2.475 38 G HA2 -0.267 3.524 3.960 -0.282 0.000 0.220 38 G HA3 -0.267 3.524 3.960 -0.282 0.000 0.220 38 G C 1.567 176.434 174.900 -0.055 0.000 1.125 38 G CA 0.687 45.752 45.100 -0.057 0.000 0.755 38 G HN 0.440 nan 8.290 nan 0.000 0.565 39 Q N 0.275 120.064 119.800 -0.018 0.000 2.392 39 Q HA 0.170 4.341 4.340 -0.282 0.000 0.203 39 Q C 1.609 177.607 176.000 -0.002 0.000 0.917 39 Q CA 0.150 55.958 55.803 0.008 0.000 0.939 39 Q CB 0.463 29.236 28.738 0.059 0.000 1.063 39 Q HN 0.531 nan 8.270 nan 0.000 0.516 40 S N -0.928 114.724 115.700 -0.081 0.000 2.587 40 S HA 0.084 4.385 4.470 -0.282 0.000 0.260 40 S C 0.994 175.502 174.600 -0.154 0.000 1.353 40 S CA -0.228 57.902 58.200 -0.117 0.000 0.995 40 S CB 1.209 64.072 63.200 -0.561 0.000 0.912 40 S HN 0.041 nan 8.310 nan 0.000 0.568 41 S N 0.437 116.104 115.700 -0.054 0.000 2.404 41 S HA 0.023 4.323 4.470 -0.282 0.000 0.223 41 S C 1.607 176.168 174.600 -0.064 0.000 1.040 41 S CA 0.810 58.991 58.200 -0.032 0.000 0.957 41 S CB -0.732 62.495 63.200 0.046 0.000 0.826 41 S HN 0.879 nan 8.310 nan 0.000 0.491 42 Y N 0.859 121.125 120.300 -0.055 0.000 2.315 42 Y HA 0.004 4.386 4.550 -0.281 0.000 0.288 42 Y C 1.854 177.713 175.900 -0.068 0.000 1.154 42 Y CA 0.663 58.719 58.100 -0.074 0.000 1.229 42 Y CB -0.487 37.895 38.460 -0.131 0.000 0.980 42 Y HN 0.169 nan 8.280 nan 0.000 0.540 43 I N 0.773 120.931 120.570 -0.686 0.000 3.111 43 I HA -0.004 3.997 4.170 -0.282 0.000 0.272 43 I C 0.467 176.553 176.117 -0.052 0.000 1.268 43 I CA 0.164 61.202 61.300 -0.437 0.000 1.467 43 I CB -0.499 37.168 38.000 -0.556 0.000 1.087 43 I HN 0.113 nan 8.210 nan 0.000 0.467 44 K N 0.485 120.859 120.400 -0.043 0.000 2.087 44 K HA 0.331 4.482 4.320 -0.282 0.000 0.255 44 K C 0.369 177.002 176.600 0.055 0.000 0.988 44 K CA -0.219 56.086 56.287 0.030 0.000 0.915 44 K CB 0.590 33.075 32.500 -0.024 0.000 1.043 44 K HN 0.079 nan 8.250 nan 0.000 0.457 45 N N 0.304 119.022 118.700 0.031 0.000 2.782 45 N HA -0.179 4.392 4.740 -0.282 0.000 0.251 45 N C -0.907 174.645 175.510 0.069 0.000 1.101 45 N CA 0.210 53.269 53.050 0.016 0.000 0.764 45 N CB -0.772 37.715 38.487 -0.000 0.000 1.122 45 N HN 0.577 nan 8.380 nan 0.000 0.561 46 N N 0.451 119.251 118.700 0.166 0.000 2.477 46 N HA 0.198 4.769 4.740 -0.282 0.000 0.284 46 N C 0.363 176.032 175.510 0.265 0.000 1.182 46 N CA -0.442 52.720 53.050 0.186 0.000 0.949 46 N CB 0.999 39.576 38.487 0.149 0.000 1.204 46 N HN 0.012 nan 8.380 nan 0.000 0.526 47 D N -0.045 120.479 120.400 0.207 0.000 2.197 47 D HA 0.045 4.516 4.640 -0.282 0.000 0.212 47 D C 0.444 176.918 176.300 0.291 0.000 0.963 47 D CA 1.245 55.412 54.000 0.279 0.000 0.864 47 D CB 0.594 41.541 40.800 0.245 0.000 1.009 47 D HN 0.141 nan 8.370 nan 0.000 0.479 48 V N 0.839 120.810 119.914 0.095 0.000 2.960 48 V HA 0.504 4.455 4.120 -0.282 0.000 0.315 48 V C -0.186 175.777 176.094 -0.218 0.000 1.087 48 V CA -0.815 61.461 62.300 -0.041 0.000 0.982 48 V CB 2.964 34.740 31.823 -0.079 0.000 1.039 48 V HN -0.187 nan 8.190 nan 0.000 0.437 49 V N 3.610 123.303 119.914 -0.369 0.000 2.733 49 V HA 0.523 4.474 4.120 -0.282 0.000 0.306 49 V C -0.783 174.963 176.094 -0.579 0.000 1.084 49 V CA -0.293 61.677 62.300 -0.550 0.000 0.905 49 V CB 1.990 33.300 31.823 -0.854 0.000 1.010 49 V HN 0.693 nan 8.190 nan 0.000 0.424 50 I N 4.513 124.774 120.570 -0.515 0.000 2.412 50 I HA 0.579 4.580 4.170 -0.282 0.000 0.296 50 I C -1.041 174.776 176.117 -0.500 0.000 0.987 50 I CA -0.316 60.759 61.300 -0.375 0.000 1.180 50 I CB 1.617 39.514 38.000 -0.171 0.000 1.340 50 I HN 0.395 nan 8.210 nan 0.000 0.455 51 F N 3.749 123.658 119.950 -0.069 0.000 2.522 51 F HA 0.522 4.879 4.527 -0.284 0.000 0.324 51 F C 0.117 175.827 175.800 -0.151 0.000 1.077 51 F CA -0.771 57.162 58.000 -0.113 0.000 0.944 51 F CB 1.429 40.352 39.000 -0.129 0.000 1.175 51 F HN 0.361 nan 8.300 nan 0.000 0.468 52 N N 0.436 119.106 118.700 -0.049 0.000 2.312 52 N HA 0.305 4.876 4.740 -0.282 0.000 0.296 52 N C -0.716 174.545 175.510 -0.415 0.000 1.193 52 N CA -0.762 52.144 53.050 -0.240 0.000 0.773 52 N CB 1.856 40.074 38.487 -0.447 0.000 1.435 52 N HN 0.656 nan 8.380 nan 0.000 0.484 53 E N -0.797 119.012 120.200 -0.652 0.000 2.586 53 E HA -0.224 3.956 4.350 -0.282 0.000 0.259 53 E C -0.785 175.223 176.600 -0.987 0.000 1.107 53 E CA 0.445 56.088 56.400 -1.262 0.000 0.754 53 E CB -1.138 28.167 29.700 -0.658 0.000 1.335 53 E HN 0.601 nan 8.360 nan 0.000 0.411 54 A N 0.409 122.833 122.820 -0.659 0.000 3.056 54 A HA 0.399 4.550 4.320 -0.282 0.000 0.274 54 A C 0.570 177.978 177.584 -0.292 0.000 1.661 54 A CA -0.240 51.553 52.037 -0.407 0.000 1.363 54 A CB -0.468 18.356 19.000 -0.293 0.000 1.139 54 A HN 0.223 nan 8.150 nan 0.000 0.598 55 F N 0.317 120.220 119.950 -0.078 0.000 2.188 55 F HA 0.029 4.383 4.527 -0.288 0.000 0.289 55 F C 1.413 177.184 175.800 -0.048 0.000 1.082 55 F CA 0.171 58.145 58.000 -0.043 0.000 1.282 55 F CB -0.264 38.716 39.000 -0.032 0.000 1.060 55 F HN 0.480 nan 8.300 nan 0.000 0.493 56 D N 1.566 122.037 120.400 0.117 0.000 2.368 56 D HA -0.091 4.380 4.640 -0.282 0.000 0.268 56 D C 0.664 176.950 176.300 -0.022 0.000 1.298 56 D CA 0.112 54.133 54.000 0.034 0.000 0.938 56 D CB 0.401 41.181 40.800 -0.033 0.000 1.101 56 D HN 0.097 nan 8.370 nan 0.000 0.509 57 N N 3.156 121.869 118.700 0.022 0.000 2.037 57 N HA -0.194 4.377 4.740 -0.282 0.000 0.196 57 N C 1.885 177.379 175.510 -0.027 0.000 1.034 57 N CA 1.724 54.779 53.050 0.008 0.000 0.861 57 N CB -0.482 38.029 38.487 0.040 0.000 1.039 57 N HN 0.603 nan 8.380 nan 0.000 0.427 58 G N -0.121 108.681 108.800 0.003 0.000 2.421 58 G HA2 -0.153 3.638 3.960 -0.282 0.000 0.216 58 G HA3 -0.153 3.638 3.960 -0.282 0.000 0.216 58 G C 1.548 176.324 174.900 -0.206 0.000 1.171 58 G CA 1.146 46.274 45.100 0.047 0.000 0.775 58 G HN 0.486 nan 8.290 nan 0.000 0.543 59 A N 0.468 122.922 122.820 -0.610 0.000 2.014 59 A HA 0.123 4.274 4.320 -0.282 0.000 0.218 59 A C 2.663 179.987 177.584 -0.432 0.000 1.163 59 A CA 2.046 53.556 52.037 -0.877 0.000 0.652 59 A CB -0.347 18.092 19.000 -0.935 0.000 0.808 59 A HN 0.303 nan 8.150 nan 0.000 0.449 60 S N 0.367 115.889 115.700 -0.297 0.000 2.371 60 S HA -0.110 4.191 4.470 -0.282 0.000 0.224 60 S C 1.427 175.902 174.600 -0.208 0.000 1.029 60 S CA 1.264 59.312 58.200 -0.253 0.000 0.978 60 S CB -0.317 62.775 63.200 -0.180 0.000 0.833 60 S HN 0.601 nan 8.310 nan 0.000 0.466 61 D N 1.128 121.444 120.400 -0.140 0.000 2.224 61 D HA -0.027 4.444 4.640 -0.282 0.000 0.205 61 D C 1.798 178.043 176.300 -0.091 0.000 0.965 61 D CA 0.780 54.724 54.000 -0.093 0.000 0.852 61 D CB -0.123 40.651 40.800 -0.044 0.000 0.947 61 D HN 0.352 nan 8.370 nan 0.000 0.494 62 K N 0.353 120.690 120.400 -0.105 0.000 2.001 62 K HA -0.112 4.039 4.320 -0.282 0.000 0.208 62 K C 2.068 178.599 176.600 -0.115 0.000 1.048 62 K CA 0.500 56.744 56.287 -0.071 0.000 0.932 62 K CB -0.157 32.321 32.500 -0.037 0.000 0.715 62 K HN -0.014 nan 8.250 nan 0.000 0.437 63 L N 1.665 122.769 121.223 -0.198 0.000 2.042 63 L HA -0.168 4.003 4.340 -0.282 0.000 0.210 63 L C 1.847 178.579 176.870 -0.230 0.000 1.076 63 L CA 1.601 56.287 54.840 -0.257 0.000 0.749 63 L CB -0.370 41.434 42.059 -0.424 0.000 0.893 63 L HN 0.242 nan 8.230 nan 0.000 0.432 64 L N -1.299 119.800 121.223 -0.207 0.000 2.046 64 L HA -0.184 3.987 4.340 -0.282 0.000 0.208 64 L C 2.474 179.312 176.870 -0.054 0.000 1.077 64 L CA 1.317 56.088 54.840 -0.115 0.000 0.747 64 L CB -0.728 41.275 42.059 -0.094 0.000 0.896 64 L HN 0.258 nan 8.230 nan 0.000 0.432 65 S N 0.160 115.825 115.700 -0.058 0.000 2.356 65 S HA -0.151 4.150 4.470 -0.282 0.000 0.223 65 S C 1.658 176.243 174.600 -0.025 0.000 1.032 65 S CA 1.399 59.578 58.200 -0.036 0.000 1.005 65 S CB -0.422 62.761 63.200 -0.029 0.000 0.867 65 S HN 0.443 nan 8.310 nan 0.000 0.449 66 N N 1.365 120.045 118.700 -0.033 0.000 2.334 66 N HA -0.097 4.474 4.740 -0.282 0.000 0.187 66 N C 1.371 176.886 175.510 0.008 0.000 1.016 66 N CA 1.333 54.370 53.050 -0.021 0.000 0.879 66 N CB -0.355 38.110 38.487 -0.037 0.000 0.965 66 N HN 0.547 nan 8.380 nan 0.000 0.438 67 V N -3.126 116.809 119.914 0.036 0.000 3.477 67 V HA 0.277 4.227 4.120 -0.282 0.000 0.297 67 V C 1.711 177.889 176.094 0.139 0.000 1.433 67 V CA -0.186 62.196 62.300 0.137 0.000 1.052 67 V CB -0.033 31.922 31.823 0.221 0.000 0.895 67 V HN -0.028 nan 8.190 nan 0.000 0.438 68 K N 1.613 122.039 120.400 0.043 0.000 2.152 68 K HA -0.227 3.924 4.320 -0.282 0.000 0.206 68 K C 2.161 178.728 176.600 -0.054 0.000 1.048 68 K CA 2.017 58.300 56.287 -0.006 0.000 0.933 68 K CB -0.104 32.373 32.500 -0.039 0.000 0.721 68 K HN 0.568 nan 8.250 nan 0.000 0.447 69 K N 0.629 120.996 120.400 -0.056 0.000 2.057 69 K HA -0.179 3.972 4.320 -0.282 0.000 0.206 69 K C 1.916 178.421 176.600 -0.158 0.000 1.050 69 K CA 1.671 57.899 56.287 -0.098 0.000 0.935 69 K CB 0.053 32.507 32.500 -0.077 0.000 0.715 69 K HN 0.232 nan 8.250 nan 0.000 0.439 70 E N -1.016 119.073 120.200 -0.186 0.000 2.318 70 E HA -0.064 4.117 4.350 -0.282 0.000 0.193 70 E C -0.543 175.664 176.600 -0.654 0.000 0.998 70 E CA 0.313 56.450 56.400 -0.437 0.000 0.859 70 E CB 0.385 29.764 29.700 -0.536 0.000 0.812 70 E HN 0.230 nan 8.360 nan 0.000 0.492 71 Y N -0.498 119.750 120.300 -0.086 0.000 2.705 71 Y HA 0.290 4.672 4.550 -0.281 0.000 0.355 71 Y C -2.161 173.663 175.900 -0.127 0.000 1.039 71 Y CA -2.247 55.812 58.100 -0.069 0.000 1.233 71 Y CB 1.466 39.915 38.460 -0.017 0.000 1.103 71 Y HN 0.078 nan 8.280 nan 0.000 0.624 72 P HA -0.081 nan 4.420 nan 0.000 0.220 72 P C -0.517 176.528 177.300 -0.425 0.000 1.152 72 P CA 1.064 63.924 63.100 -0.400 0.000 0.812 72 P CB 0.210 31.504 31.700 -0.677 0.000 0.792 73 Y N 0.847 121.158 120.300 0.018 0.000 2.436 73 Y HA 0.350 4.731 4.550 -0.282 0.000 0.343 73 Y C 0.980 176.888 175.900 0.013 0.000 1.008 73 Y CA 0.018 58.123 58.100 0.009 0.000 1.241 73 Y CB -0.023 38.446 38.460 0.015 0.000 1.153 73 Y HN -0.017 nan 8.280 nan 0.000 0.521 74 Q N 1.324 121.172 119.800 0.079 0.000 2.423 74 Q HA 0.534 4.705 4.340 -0.282 0.000 0.278 74 Q C -0.586 175.381 176.000 -0.055 0.000 1.097 74 Q CA -1.184 54.633 55.803 0.023 0.000 0.809 74 Q CB 2.626 31.363 28.738 -0.002 0.000 1.391 74 Q HN 0.702 nan 8.270 nan 0.000 0.428 75 T N -1.939 112.562 114.554 -0.088 0.000 2.944 75 T HA 0.654 4.835 4.350 -0.282 0.000 0.284 75 T C -2.400 172.112 174.700 -0.314 0.000 1.010 75 T CA -1.875 60.056 62.100 -0.282 0.000 1.025 75 T CB 1.084 69.838 68.868 -0.189 0.000 1.079 75 T HN 0.197 nan 8.240 nan 0.000 0.516 76 P HA 0.350 nan 4.420 nan 0.000 0.277 76 P C -0.717 176.606 177.300 0.038 0.000 1.276 76 P CA -0.762 62.158 63.100 -0.299 0.000 0.788 76 P CB 0.252 31.685 31.700 -0.445 0.000 1.114 77 V N 1.423 121.425 119.914 0.146 0.000 2.488 77 V HA 0.041 3.991 4.120 -0.282 0.000 0.277 77 V C 0.679 176.994 176.094 0.368 0.000 1.046 77 V CA -0.524 61.907 62.300 0.219 0.000 0.986 77 V CB 0.430 32.325 31.823 0.120 0.000 0.989 77 V HN 0.394 nan 8.190 nan 0.000 0.475 78 L N 5.656 127.086 121.223 0.346 0.000 2.653 78 L HA 0.326 4.496 4.340 -0.282 0.000 0.288 78 L C 1.310 178.274 176.870 0.158 0.000 1.243 78 L CA 1.872 56.825 54.840 0.189 0.000 0.906 78 L CB -0.130 41.956 42.059 0.045 0.000 1.154 78 L HN 1.036 nan 8.230 nan 0.000 0.498 79 G N 3.433 112.305 108.800 0.120 0.000 2.168 79 G HA2 -0.401 3.390 3.960 -0.282 0.000 0.263 79 G HA3 -0.401 3.390 3.960 -0.282 0.000 0.263 79 G C 1.294 176.368 174.900 0.290 0.000 0.977 79 G CA 0.848 46.086 45.100 0.230 0.000 0.659 79 G HN 0.849 nan 8.290 nan 0.000 0.533 80 R N 0.549 121.213 120.500 0.274 0.000 2.075 80 R HA 0.303 4.474 4.340 -0.282 0.000 0.226 80 R C 1.555 178.003 176.300 0.247 0.000 1.114 80 R CA 1.952 58.187 56.100 0.224 0.000 0.972 80 R CB -0.016 30.393 30.300 0.182 0.000 0.869 80 R HN 0.984 nan 8.270 nan 0.000 0.437 81 S N -2.643 113.213 115.700 0.260 0.000 2.683 81 S HA 0.106 4.406 4.470 -0.282 0.000 0.269 81 S C -0.278 174.339 174.600 0.030 0.000 1.165 81 S CA -0.945 57.363 58.200 0.180 0.000 0.840 81 S CB 1.200 64.481 63.200 0.135 0.000 1.169 81 S HN 0.185 nan 8.310 nan 0.000 0.490 82 Q N 0.716 120.476 119.800 -0.066 0.000 2.392 82 Q HA 0.222 4.393 4.340 -0.282 0.000 0.203 82 Q C 0.437 176.499 176.000 0.104 0.000 0.917 82 Q CA 0.452 56.184 55.803 -0.118 0.000 0.939 82 Q CB 0.464 29.063 28.738 -0.232 0.000 1.063 82 Q HN 0.780 nan 8.270 nan 0.000 0.516 83 S N -1.366 114.397 115.700 0.105 0.000 2.616 83 S HA 0.578 4.879 4.470 -0.282 0.000 0.277 83 S C 0.990 175.586 174.600 -0.007 0.000 1.234 83 S CA 0.074 58.311 58.200 0.061 0.000 1.028 83 S CB 1.557 64.770 63.200 0.022 0.000 0.988 83 S HN 0.392 nan 8.310 nan 0.000 0.522 84 G N 0.625 109.385 108.800 -0.066 0.000 2.175 84 G HA2 -0.218 3.573 3.960 -0.282 0.000 0.244 84 G HA3 -0.218 3.573 3.960 -0.282 0.000 0.244 84 G C -0.378 174.346 174.900 -0.293 0.000 0.982 84 G CA -0.123 44.844 45.100 -0.222 0.000 0.641 84 G HN 0.718 nan 8.290 nan 0.000 0.527 85 W N 0.719 122.011 121.300 -0.015 0.000 2.606 85 W HA 0.653 5.143 4.660 -0.283 0.000 0.332 85 W C 0.690 177.213 176.519 0.006 0.000 1.052 85 W CA -0.725 56.616 57.345 -0.006 0.000 1.223 85 W CB 1.077 30.513 29.460 -0.040 0.000 1.383 85 W HN -0.097 nan 8.180 nan 0.000 0.524 86 D N 1.096 121.672 120.400 0.293 0.000 2.310 86 D HA -0.064 4.407 4.640 -0.282 0.000 0.212 86 D C 0.443 176.842 176.300 0.166 0.000 0.965 86 D CA 1.378 55.494 54.000 0.194 0.000 0.879 86 D CB 0.559 41.476 40.800 0.194 0.000 0.921 86 D HN 0.272 nan 8.370 nan 0.000 0.510 87 K N -1.234 119.276 120.400 0.183 0.000 2.658 87 K HA 0.240 4.391 4.320 -0.282 0.000 0.293 87 K C -1.730 174.845 176.600 -0.042 0.000 1.026 87 K CA -0.451 55.880 56.287 0.075 0.000 0.871 87 K CB 1.923 34.476 32.500 0.087 0.000 1.524 87 K HN -0.275 nan 8.250 nan 0.000 0.400 88 T N 1.994 116.471 114.554 -0.128 0.000 3.170 88 T HA 0.310 4.491 4.350 -0.282 0.000 0.315 88 T C -1.470 173.094 174.700 -0.226 0.000 0.967 88 T CA -0.656 61.273 62.100 -0.285 0.000 1.024 88 T CB 1.156 69.813 68.868 -0.351 0.000 1.018 88 T HN 0.480 nan 8.240 nan 0.000 0.449 89 E N 1.171 121.196 120.200 -0.292 0.000 2.299 89 E HA 0.773 4.954 4.350 -0.282 0.000 0.260 89 E C 0.556 176.816 176.600 -0.567 0.000 0.944 89 E CA -1.048 55.179 56.400 -0.288 0.000 0.815 89 E CB 1.949 31.581 29.700 -0.114 0.000 1.252 89 E HN 0.865 nan 8.360 nan 0.000 0.418 90 G N 0.465 108.945 108.800 -0.533 0.000 2.693 90 G HA2 -0.261 3.530 3.960 -0.282 0.000 0.226 90 G HA3 -0.261 3.530 3.960 -0.282 0.000 0.226 90 G C -0.185 174.562 174.900 -0.256 0.000 1.354 90 G CA -0.282 44.483 45.100 -0.558 0.000 0.873 90 G HN 0.399 nan 8.290 nan 0.000 0.562 91 S N 0.486 116.082 115.700 -0.174 0.000 3.870 91 S HA 0.216 4.517 4.470 -0.282 0.000 0.198 91 S C 0.212 174.753 174.600 -0.099 0.000 1.336 91 S CA 0.239 58.382 58.200 -0.095 0.000 1.049 91 S CB -0.499 62.663 63.200 -0.062 0.000 1.412 91 S HN 0.707 nan 8.310 nan 0.000 0.448 92 Y N 2.485 122.677 120.300 -0.180 0.000 2.569 92 Y HA 0.261 4.642 4.550 -0.282 0.000 0.332 92 Y C 0.427 176.268 175.900 -0.097 0.000 1.120 92 Y CA 0.065 58.071 58.100 -0.156 0.000 1.416 92 Y CB 0.287 38.640 38.460 -0.179 0.000 1.210 92 Y HN 0.247 nan 8.280 nan 0.000 0.528 93 S N 3.361 118.563 115.700 -0.830 0.000 2.482 93 S HA 0.347 4.648 4.470 -0.282 0.000 0.303 93 S C 0.307 174.393 174.600 -0.857 0.000 1.091 93 S CA -0.247 57.604 58.200 -0.582 0.000 1.057 93 S CB 0.859 63.871 63.200 -0.312 0.000 1.031 93 S HN 0.798 nan 8.310 nan 0.000 0.485 94 S N 2.181 117.637 115.700 -0.407 0.000 2.556 94 S HA 0.016 4.317 4.470 -0.282 0.000 0.216 94 S C 1.589 176.130 174.600 -0.098 0.000 0.970 94 S CA 0.466 58.558 58.200 -0.179 0.000 0.912 94 S CB -0.289 62.992 63.200 0.134 0.000 0.790 94 S HN 0.850 nan 8.310 nan 0.000 0.504 95 T N -0.206 114.274 114.554 -0.122 0.000 2.978 95 T HA 0.101 4.282 4.350 -0.282 0.000 0.262 95 T C 0.868 175.523 174.700 -0.075 0.000 1.063 95 T CA 0.496 62.552 62.100 -0.073 0.000 1.140 95 T CB -0.885 67.946 68.868 -0.062 0.000 0.886 95 T HN 0.323 nan 8.240 nan 0.000 0.470 96 V N 2.363 122.209 119.914 -0.114 0.000 2.617 96 V HA 0.497 4.448 4.120 -0.282 0.000 0.304 96 V C 1.655 177.710 176.094 -0.064 0.000 1.040 96 V CA -0.021 62.221 62.300 -0.096 0.000 1.149 96 V CB -0.099 31.647 31.823 -0.129 0.000 0.914 96 V HN 0.616 nan 8.190 nan 0.000 0.487 97 A N 5.146 127.935 122.820 -0.051 0.000 1.834 97 A HA -0.078 4.073 4.320 -0.282 0.000 0.216 97 A C 1.292 178.857 177.584 -0.032 0.000 1.203 97 A CA 1.546 53.562 52.037 -0.034 0.000 0.621 97 A CB -0.538 18.441 19.000 -0.034 0.000 0.841 97 A HN 0.976 nan 8.150 nan 0.000 0.446 98 E N 0.303 120.464 120.200 -0.064 0.000 2.343 98 E HA 0.369 4.550 4.350 -0.282 0.000 0.269 98 E C -0.457 176.126 176.600 -0.028 0.000 1.047 98 E CA 0.048 56.400 56.400 -0.080 0.000 0.874 98 E CB 0.709 30.271 29.700 -0.231 0.000 1.033 98 E HN 0.604 nan 8.360 nan 0.000 0.409 99 D N 1.304 121.747 120.400 0.072 0.000 2.539 99 D HA 0.291 4.762 4.640 -0.282 0.000 0.280 99 D C 1.136 177.569 176.300 0.222 0.000 1.208 99 D CA -0.310 53.767 54.000 0.128 0.000 1.088 99 D CB -0.069 40.826 40.800 0.158 0.000 1.149 99 D HN 0.427 nan 8.370 nan 0.000 0.596 100 G N -2.336 106.588 108.800 0.207 0.000 2.421 100 G HA2 0.236 4.027 3.960 -0.282 0.000 0.217 100 G HA3 0.236 4.027 3.960 -0.282 0.000 0.217 100 G C 1.261 176.358 174.900 0.329 0.000 1.143 100 G CA 0.535 45.770 45.100 0.225 0.000 0.784 100 G HN 1.280 nan 8.290 nan 0.000 0.541 101 G N -1.624 107.313 108.800 0.228 0.000 2.205 101 G HA2 -0.245 3.546 3.960 -0.282 0.000 0.261 101 G HA3 -0.245 3.546 3.960 -0.282 0.000 0.261 101 G C 0.265 175.126 174.900 -0.066 0.000 0.980 101 G CA 0.377 45.412 45.100 -0.108 0.000 0.632 101 G HN 0.883 nan 8.290 nan 0.000 0.533 102 V N 0.640 120.594 119.914 0.067 0.000 2.532 102 V HA 0.897 4.848 4.120 -0.282 0.000 0.295 102 V C 0.518 176.705 176.094 0.156 0.000 1.041 102 V CA 0.128 62.484 62.300 0.095 0.000 0.926 102 V CB 1.419 33.308 31.823 0.109 0.000 0.992 102 V HN 1.577 nan 8.190 nan 0.000 0.457 103 A N 4.728 127.651 122.820 0.171 0.000 2.612 103 A HA 0.912 5.063 4.320 -0.282 0.000 0.293 103 A C -1.441 176.235 177.584 0.154 0.000 1.075 103 A CA -0.500 51.654 52.037 0.196 0.000 0.680 103 A CB 1.518 20.628 19.000 0.184 0.000 1.279 103 A HN 0.670 nan 8.150 nan 0.000 0.411 104 I N 0.823 121.460 120.570 0.111 0.000 2.647 104 I HA 0.594 4.595 4.170 -0.282 0.000 0.295 104 I C -0.728 175.402 176.117 0.022 0.000 1.078 104 I CA -1.136 60.176 61.300 0.021 0.000 1.048 104 I CB 2.308 40.323 38.000 0.025 0.000 1.239 104 I HN 0.681 nan 8.210 nan 0.000 0.421 105 V N 1.814 121.699 119.914 -0.048 0.000 2.656 105 V HA 0.814 4.765 4.120 -0.282 0.000 0.307 105 V C -0.648 175.467 176.094 0.034 0.000 1.051 105 V CA -0.317 61.989 62.300 0.011 0.000 0.893 105 V CB 1.761 33.602 31.823 0.030 0.000 0.999 105 V HN 0.739 nan 8.190 nan 0.000 0.426 106 S N 2.484 118.306 115.700 0.203 0.000 2.536 106 S HA 0.455 4.756 4.470 -0.282 0.000 0.287 106 S C 0.478 175.317 174.600 0.399 0.000 1.101 106 S CA -0.609 57.763 58.200 0.286 0.000 0.950 106 S CB 2.140 65.466 63.200 0.211 0.000 1.056 106 S HN 1.031 nan 8.310 nan 0.000 0.481 107 K N 2.246 122.845 120.400 0.332 0.000 2.217 107 K HA 0.022 4.173 4.320 -0.282 0.000 0.202 107 K C -0.626 175.937 176.600 -0.060 0.000 1.051 107 K CA 1.003 57.291 56.287 0.002 0.000 0.952 107 K CB 0.027 32.378 32.500 -0.250 0.000 0.736 107 K HN 0.680 nan 8.250 nan 0.000 0.453 108 Y N 0.689 121.087 120.300 0.163 0.000 2.457 108 Y HA 0.315 4.695 4.550 -0.282 0.000 0.333 108 Y C -2.181 173.452 175.900 -0.445 0.000 1.119 108 Y CA -3.114 54.950 58.100 -0.060 0.000 1.143 108 Y CB 0.909 39.326 38.460 -0.072 0.000 1.230 108 Y HN -0.007 nan 8.280 nan 0.000 0.469 109 P HA 0.050 nan 4.420 nan 0.000 0.267 109 P C -0.663 176.395 177.300 -0.405 0.000 1.200 109 P CA 0.360 62.763 63.100 -1.162 0.000 0.772 109 P CB 0.509 31.768 31.700 -0.736 0.000 0.855 110 I N 3.605 124.032 120.570 -0.238 0.000 2.291 110 I HA 0.130 4.131 4.170 -0.282 0.000 0.290 110 I C 1.512 177.599 176.117 -0.050 0.000 1.050 110 I CA -0.442 60.811 61.300 -0.078 0.000 1.245 110 I CB 0.940 38.943 38.000 0.006 0.000 1.405 110 I HN 0.260 nan 8.210 nan 0.000 0.478 111 K N 4.147 124.520 120.400 -0.047 0.000 2.155 111 K HA 0.034 4.185 4.320 -0.282 0.000 0.203 111 K C 0.482 177.113 176.600 0.052 0.000 1.052 111 K CA 1.009 57.292 56.287 -0.007 0.000 0.948 111 K CB 0.259 32.752 32.500 -0.013 0.000 0.728 111 K HN 0.609 nan 8.250 nan 0.000 0.448 112 E N 0.561 120.813 120.200 0.086 0.000 2.335 112 E HA 0.163 4.344 4.350 -0.282 0.000 0.280 112 E C -1.709 175.026 176.600 0.225 0.000 0.918 112 E CA -0.615 55.894 56.400 0.182 0.000 0.765 112 E CB 1.568 31.434 29.700 0.276 0.000 1.218 112 E HN -0.024 nan 8.360 nan 0.000 0.425 113 K N 4.770 125.341 120.400 0.284 0.000 2.507 113 K HA 0.554 4.705 4.320 -0.282 0.000 0.251 113 K C -1.327 175.620 176.600 0.578 0.000 0.943 113 K CA -0.695 55.822 56.287 0.383 0.000 0.794 113 K CB 1.262 33.897 32.500 0.226 0.000 1.188 113 K HN 0.387 nan 8.250 nan 0.000 0.428 114 I N 2.845 123.775 120.570 0.599 0.000 2.582 114 I HA 0.210 4.211 4.170 -0.282 0.000 0.292 114 I C -0.809 175.246 176.117 -0.103 0.000 1.066 114 I CA -0.976 60.521 61.300 0.329 0.000 1.053 114 I CB 2.556 40.766 38.000 0.349 0.000 1.241 114 I HN 0.723 nan 8.210 nan 0.000 0.421 115 Q N 5.173 124.580 119.800 -0.654 0.000 2.309 115 Q HA 0.560 4.731 4.340 -0.282 0.000 0.264 115 Q C -1.160 174.389 176.000 -0.752 0.000 1.008 115 Q CA -0.773 54.414 55.803 -1.027 0.000 0.853 115 Q CB 2.739 30.336 28.738 -1.902 0.000 1.314 115 Q HN 0.579 nan 8.270 nan 0.000 0.448 116 H N 1.917 120.385 119.070 -1.004 0.000 2.934 116 H HA 0.391 4.777 4.556 -0.282 0.000 0.340 116 H C -1.801 173.012 175.328 -0.859 0.000 1.008 116 H CA -0.577 54.873 56.048 -0.998 0.000 1.317 116 H CB 1.862 30.613 29.762 -1.686 0.000 1.670 116 H HN 0.592 nan 8.280 nan 0.000 0.516 117 V N 6.458 126.013 119.914 -0.598 0.000 2.407 117 V HA 0.160 4.111 4.120 -0.282 0.000 0.278 117 V C 0.166 176.133 176.094 -0.212 0.000 1.037 117 V CA -0.600 61.479 62.300 -0.368 0.000 0.900 117 V CB 0.497 32.190 31.823 -0.217 0.000 0.983 117 V HN 0.483 nan 8.190 nan 0.000 0.459 118 F N 3.717 123.699 119.950 0.054 0.000 2.607 118 F HA 0.122 4.479 4.527 -0.283 0.000 0.374 118 F C 1.464 177.289 175.800 0.042 0.000 1.104 118 F CA 0.083 58.160 58.000 0.128 0.000 1.296 118 F CB 0.282 39.336 39.000 0.090 0.000 1.085 118 F HN 0.487 nan 8.300 nan 0.000 0.584 119 K N 0.489 121.068 120.400 0.299 0.000 2.314 119 K HA 0.079 4.230 4.320 -0.282 0.000 0.198 119 K C 0.376 177.034 176.600 0.096 0.000 1.045 119 K CA 0.379 56.746 56.287 0.134 0.000 0.988 119 K CB 0.183 32.753 32.500 0.116 0.000 0.783 119 K HN 0.439 nan 8.250 nan 0.000 0.484 120 S N 0.395 116.157 115.700 0.104 0.000 2.525 120 S HA 0.582 4.883 4.470 -0.282 0.000 0.278 120 S C 0.173 174.767 174.600 -0.010 0.000 1.234 120 S CA -0.560 57.649 58.200 0.015 0.000 1.058 120 S CB 1.727 64.906 63.200 -0.034 0.000 0.983 120 S HN 0.443 nan 8.310 nan 0.000 0.495 121 G N 0.046 108.821 108.800 -0.043 0.000 2.348 121 G HA2 0.413 4.204 3.960 -0.282 0.000 0.296 121 G HA3 0.413 4.204 3.960 -0.282 0.000 0.296 121 G C -1.745 173.083 174.900 -0.119 0.000 1.258 121 G CA -0.427 44.632 45.100 -0.070 0.000 0.868 121 G HN 0.799 nan 8.290 nan 0.000 0.488 122 c N 0.259 118.752 118.600 -0.177 0.000 2.382 122 c HA 0.724 5.125 4.570 -0.282 0.000 0.327 122 c C 1.802 175.706 174.090 -0.309 0.000 1.250 122 c CA 0.606 56.741 56.329 -0.323 0.000 1.707 122 c CB 0.639 42.870 42.510 -0.465 0.000 2.272 122 c HN 1.272 nan 8.230 nan 0.000 0.506 123 G N 2.667 111.306 108.800 -0.267 0.000 2.511 123 G HA2 0.029 3.820 3.960 -0.282 0.000 0.217 123 G HA3 0.029 3.820 3.960 -0.282 0.000 0.217 123 G C 0.786 175.700 174.900 0.024 0.000 1.133 123 G CA 1.224 46.296 45.100 -0.047 0.000 0.792 123 G HN 0.825 nan 8.290 nan 0.000 0.539 124 F N 0.940 120.872 119.950 -0.030 0.000 2.532 124 F HA 0.164 4.521 4.527 -0.283 0.000 0.278 124 F C 2.205 177.995 175.800 -0.017 0.000 0.975 124 F CA 0.386 58.373 58.000 -0.022 0.000 1.292 124 F CB -0.518 38.471 39.000 -0.018 0.000 1.112 124 F HN 0.066 nan 8.300 nan 0.000 0.703 125 D N 1.369 121.611 120.400 -0.263 0.000 2.200 125 D HA -0.278 4.193 4.640 -0.282 0.000 0.192 125 D C 0.106 176.374 176.300 -0.053 0.000 1.008 125 D CA 2.045 55.982 54.000 -0.104 0.000 0.872 125 D CB -0.559 40.123 40.800 -0.197 0.000 0.923 125 D HN 0.598 nan 8.370 nan 0.000 0.447 126 N N -0.166 118.480 118.700 -0.090 0.000 2.929 126 N HA -0.022 4.549 4.740 -0.282 0.000 0.245 126 N C -1.771 173.690 175.510 -0.083 0.000 1.081 126 N CA -0.516 52.490 53.050 -0.073 0.000 1.048 126 N CB 1.246 39.682 38.487 -0.084 0.000 1.629 126 N HN 0.068 nan 8.380 nan 0.000 0.598 127 D N 2.496 122.855 120.400 -0.070 0.000 2.348 127 D HA 0.071 4.542 4.640 -0.282 0.000 0.259 127 D C -0.678 175.566 176.300 -0.093 0.000 1.296 127 D CA 0.308 54.263 54.000 -0.075 0.000 0.931 127 D CB 1.078 41.840 40.800 -0.065 0.000 1.067 127 D HN 0.202 nan 8.370 nan 0.000 0.503 128 S N 1.972 117.619 115.700 -0.088 0.000 2.564 128 S HA 0.243 4.544 4.470 -0.282 0.000 0.274 128 S C -0.375 174.190 174.600 -0.059 0.000 1.124 128 S CA -0.894 57.257 58.200 -0.081 0.000 0.869 128 S CB 1.256 64.406 63.200 -0.083 0.000 1.105 128 S HN 0.321 nan 8.310 nan 0.000 0.472 129 N N 2.663 121.336 118.700 -0.044 0.000 2.802 129 N HA 0.179 4.750 4.740 -0.282 0.000 0.288 129 N C -0.677 174.820 175.510 -0.023 0.000 1.268 129 N CA 0.017 53.037 53.050 -0.051 0.000 1.035 129 N CB 0.119 38.574 38.487 -0.053 0.000 1.353 129 N HN 0.480 nan 8.380 nan 0.000 0.522 130 K N -0.128 120.285 120.400 0.022 0.000 2.382 130 K HA 0.389 4.539 4.320 -0.282 0.000 0.275 130 K C 0.878 177.387 176.600 -0.152 0.000 1.009 130 K CA -0.036 56.286 56.287 0.057 0.000 0.970 130 K CB 0.851 33.442 32.500 0.152 0.000 0.934 130 K HN 0.285 nan 8.250 nan 0.000 0.479 131 G N 1.650 110.203 108.800 -0.412 0.000 2.485 131 G HA2 0.347 4.137 3.960 -0.282 0.000 0.182 131 G HA3 0.347 4.137 3.960 -0.282 0.000 0.182 131 G C -1.783 172.741 174.900 -0.627 0.000 1.172 131 G CA -0.747 43.597 45.100 -1.260 0.000 0.996 131 G HN 0.566 nan 8.290 nan 0.000 0.496 132 F N -0.954 118.668 119.950 -0.546 0.000 2.626 132 F HA 0.866 5.224 4.527 -0.283 0.000 0.311 132 F C -1.133 174.544 175.800 -0.206 0.000 1.088 132 F CA -1.442 56.397 58.000 -0.268 0.000 0.949 132 F CB 2.090 40.958 39.000 -0.220 0.000 1.322 132 F HN 0.406 nan 8.300 nan 0.000 0.461 133 V N 2.919 122.939 119.914 0.177 0.000 2.409 133 V HA 0.314 4.265 4.120 -0.282 0.000 0.291 133 V C -1.306 174.983 176.094 0.325 0.000 1.020 133 V CA -0.726 61.666 62.300 0.152 0.000 0.848 133 V CB 1.421 33.375 31.823 0.218 0.000 0.990 133 V HN 0.824 nan 8.190 nan 0.000 0.430 134 Y N 4.560 124.994 120.300 0.222 0.000 2.361 134 Y HA 0.722 5.102 4.550 -0.282 0.000 0.332 134 Y C 0.308 176.380 175.900 0.287 0.000 1.101 134 Y CA -0.308 57.962 58.100 0.284 0.000 1.137 134 Y CB 1.830 40.509 38.460 0.364 0.000 1.207 134 Y HN 0.726 nan 8.280 nan 0.000 0.463 135 T N 3.590 117.716 114.554 -0.713 0.000 2.952 135 T HA 0.375 4.556 4.350 -0.282 0.000 0.305 135 T C -1.415 172.841 174.700 -0.741 0.000 1.064 135 T CA -1.188 60.606 62.100 -0.511 0.000 1.008 135 T CB 1.597 70.370 68.868 -0.159 0.000 1.078 135 T HN 0.702 nan 8.240 nan 0.000 0.459 136 K N 3.175 123.348 120.400 -0.379 0.000 2.293 136 K HA 0.635 4.786 4.320 -0.282 0.000 0.267 136 K C -1.099 175.386 176.600 -0.193 0.000 1.010 136 K CA -0.873 55.257 56.287 -0.261 0.000 0.875 136 K CB 0.690 33.200 32.500 0.017 0.000 1.106 136 K HN 0.667 nan 8.250 nan 0.000 0.450 137 I N 2.882 123.314 120.570 -0.229 0.000 2.474 137 I HA 0.233 4.234 4.170 -0.282 0.000 0.294 137 I C -0.251 175.773 176.117 -0.156 0.000 1.005 137 I CA -0.831 60.380 61.300 -0.148 0.000 1.113 137 I CB 2.028 39.973 38.000 -0.093 0.000 1.289 137 I HN 0.593 nan 8.210 nan 0.000 0.436 138 E N 6.695 126.819 120.200 -0.127 0.000 2.174 138 E HA 0.324 4.505 4.350 -0.282 0.000 0.282 138 E C -0.964 175.543 176.600 -0.154 0.000 0.992 138 E CA -0.599 55.728 56.400 -0.120 0.000 0.803 138 E CB 1.213 30.860 29.700 -0.087 0.000 1.090 138 E HN 0.388 nan 8.360 nan 0.000 0.396 139 K N 4.064 124.333 120.400 -0.220 0.000 2.601 139 K HA 0.175 4.325 4.320 -0.282 0.000 0.249 139 K C -1.144 175.317 176.600 -0.232 0.000 0.966 139 K CA -0.597 55.446 56.287 -0.407 0.000 0.827 139 K CB 0.681 32.798 32.500 -0.638 0.000 1.178 139 K HN 0.596 nan 8.250 nan 0.000 0.437 140 N N 2.777 121.387 118.700 -0.151 0.000 2.738 140 N HA -0.222 4.349 4.740 -0.282 0.000 0.249 140 N C 0.606 176.087 175.510 -0.047 0.000 1.047 140 N CA 1.594 54.604 53.050 -0.067 0.000 0.707 140 N CB -1.493 36.953 38.487 -0.068 0.000 0.937 140 N HN 1.111 nan 8.380 nan 0.000 0.545 141 G N -1.461 107.315 108.800 -0.040 0.000 2.550 141 G HA2 -0.421 3.370 3.960 -0.282 0.000 0.233 141 G HA3 -0.421 3.370 3.960 -0.282 0.000 0.233 141 G C 0.231 175.110 174.900 -0.035 0.000 1.170 141 G CA 0.896 45.980 45.100 -0.028 0.000 0.693 141 G HN 0.581 nan 8.290 nan 0.000 0.512 142 K N 1.179 121.552 120.400 -0.045 0.000 2.219 142 K HA 0.410 4.561 4.320 -0.282 0.000 0.258 142 K C 0.134 176.697 176.600 -0.061 0.000 1.008 142 K CA -0.204 56.061 56.287 -0.038 0.000 0.928 142 K CB 0.440 32.922 32.500 -0.029 0.000 0.983 142 K HN 0.434 nan 8.250 nan 0.000 0.484 143 N N 0.304 118.978 118.700 -0.043 0.000 2.430 143 N HA 0.348 4.919 4.740 -0.282 0.000 0.292 143 N C -1.580 173.860 175.510 -0.115 0.000 1.051 143 N CA -0.533 52.458 53.050 -0.099 0.000 0.917 143 N CB 1.719 40.162 38.487 -0.073 0.000 1.164 143 N HN 0.061 nan 8.380 nan 0.000 0.484 144 V N 2.449 122.224 119.914 -0.232 0.000 2.841 144 V HA 0.378 4.329 4.120 -0.282 0.000 0.310 144 V C -1.532 174.388 176.094 -0.290 0.000 1.090 144 V CA -0.560 61.669 62.300 -0.118 0.000 0.930 144 V CB 1.766 33.595 31.823 0.009 0.000 1.014 144 V HN 0.751 nan 8.190 nan 0.000 0.425 145 H N 3.552 122.660 119.070 0.064 0.000 2.469 145 H HA 0.797 5.183 4.556 -0.282 0.000 0.342 145 H C -0.767 174.615 175.328 0.091 0.000 1.115 145 H CA -0.614 55.450 56.048 0.026 0.000 1.204 145 H CB 2.048 31.864 29.762 0.091 0.000 1.492 145 H HN 0.461 nan 8.280 nan 0.000 0.499 146 V N 4.625 124.586 119.914 0.080 0.000 2.569 146 V HA 0.309 4.259 4.120 -0.282 0.000 0.301 146 V C -0.455 175.680 176.094 0.069 0.000 1.044 146 V CA -0.515 61.850 62.300 0.110 0.000 0.874 146 V CB 1.560 33.404 31.823 0.035 0.000 1.002 146 V HN 0.655 nan 8.190 nan 0.000 0.424 147 I N 3.709 124.366 120.570 0.145 0.000 2.404 147 I HA 0.713 4.714 4.170 -0.282 0.000 0.293 147 I C 0.639 176.834 176.117 0.129 0.000 0.992 147 I CA -0.339 61.058 61.300 0.162 0.000 1.149 147 I CB 2.075 40.157 38.000 0.137 0.000 1.315 147 I HN 0.712 nan 8.210 nan 0.000 0.446 148 G N 2.981 111.866 108.800 0.142 0.000 2.461 148 G HA2 0.652 4.443 3.960 -0.282 0.000 0.323 148 G HA3 0.652 4.443 3.960 -0.282 0.000 0.323 148 G C -0.948 174.052 174.900 0.166 0.000 1.229 148 G CA -0.258 44.911 45.100 0.115 0.000 0.941 148 G HN 0.496 nan 8.290 nan 0.000 0.477 149 T N -0.797 113.860 114.554 0.172 0.000 2.762 149 T HA 0.599 4.780 4.350 -0.282 0.000 0.301 149 T C -1.823 173.049 174.700 0.286 0.000 1.299 149 T CA -0.643 61.602 62.100 0.242 0.000 1.005 149 T CB 1.624 70.678 68.868 0.310 0.000 1.377 149 T HN 0.700 nan 8.240 nan 0.000 0.504 150 H N 1.350 120.547 119.070 0.211 0.000 3.275 150 H HA 0.413 4.798 4.556 -0.284 0.000 0.326 150 H C -0.313 175.184 175.328 0.282 0.000 1.096 150 H CA -0.610 55.548 56.048 0.182 0.000 1.579 150 H CB 0.870 30.698 29.762 0.110 0.000 1.834 150 H HN 0.841 nan 8.280 nan 0.000 0.510 151 T N 1.120 115.835 114.554 0.269 0.000 2.824 151 T HA 0.084 4.265 4.350 -0.282 0.000 0.277 151 T C 0.551 175.220 174.700 -0.052 0.000 0.975 151 T CA -0.903 61.264 62.100 0.111 0.000 0.966 151 T CB 1.503 70.401 68.868 0.049 0.000 1.054 151 T HN 0.574 nan 8.240 nan 0.000 0.533 152 Q N 1.717 121.463 119.800 -0.090 0.000 2.320 152 Q HA 0.164 4.334 4.340 -0.282 0.000 0.311 152 Q C 0.274 176.238 176.000 -0.059 0.000 1.083 152 Q CA 0.120 55.866 55.803 -0.095 0.000 1.001 152 Q CB -0.125 28.551 28.738 -0.103 0.000 1.074 152 Q HN 0.849 nan 8.270 nan 0.000 0.379 153 S N 2.506 118.169 115.700 -0.062 0.000 2.634 153 S HA 0.177 4.478 4.470 -0.282 0.000 0.261 153 S C 0.600 175.168 174.600 -0.054 0.000 1.271 153 S CA -0.515 57.663 58.200 -0.036 0.000 0.985 153 S CB 1.026 64.216 63.200 -0.018 0.000 0.968 153 S HN 0.730 nan 8.310 nan 0.000 0.568 154 E N 0.100 120.251 120.200 -0.081 0.000 2.230 154 E HA 0.055 4.236 4.350 -0.282 0.000 0.192 154 E C -0.318 176.228 176.600 -0.091 0.000 0.987 154 E CA 0.466 56.812 56.400 -0.090 0.000 0.841 154 E CB -0.364 29.262 29.700 -0.123 0.000 0.783 154 E HN 0.696 nan 8.360 nan 0.000 0.481 155 D N 0.361 120.698 120.400 -0.104 0.000 2.669 155 D HA -0.034 4.437 4.640 -0.282 0.000 0.229 155 D C 0.828 177.119 176.300 -0.015 0.000 1.092 155 D CA 0.227 54.196 54.000 -0.052 0.000 1.175 155 D CB -0.006 40.788 40.800 -0.011 0.000 1.133 155 D HN 0.132 nan 8.370 nan 0.000 0.471 156 S N 1.501 117.192 115.700 -0.015 0.000 2.309 156 S HA -0.124 4.177 4.470 -0.282 0.000 0.206 156 S C 1.624 176.227 174.600 0.006 0.000 1.028 156 S CA 0.643 58.835 58.200 -0.013 0.000 0.972 156 S CB 0.080 63.284 63.200 0.008 0.000 0.961 156 S HN 0.361 nan 8.310 nan 0.000 0.449 157 R N -0.304 120.234 120.500 0.064 0.000 3.489 157 R HA -0.134 4.037 4.340 -0.282 0.000 0.489 157 R C -0.511 175.952 176.300 0.272 0.000 0.770 157 R CA 0.882 57.068 56.100 0.143 0.000 1.404 157 R CB -2.644 27.737 30.300 0.135 0.000 2.091 157 R HN 0.655 nan 8.270 nan 0.000 0.456 158 c N -0.261 118.425 118.600 0.143 0.000 2.328 158 c HA 0.881 5.282 4.570 -0.282 0.000 0.378 158 c C 1.728 175.997 174.090 0.298 0.000 1.249 158 c CA -0.501 55.963 56.329 0.225 0.000 2.204 158 c CB 0.764 43.232 42.510 -0.070 0.000 2.218 158 c HN 0.627 nan 8.230 nan 0.000 0.564 159 G N 0.273 109.366 108.800 0.489 0.000 2.720 159 G HA2 0.413 4.204 3.960 -0.282 0.000 0.237 159 G HA3 0.413 4.204 3.960 -0.282 0.000 0.237 159 G C 0.151 175.136 174.900 0.141 0.000 1.239 159 G CA 0.179 45.577 45.100 0.498 0.000 0.847 159 G HN 1.311 nan 8.290 nan 0.000 0.593 160 A N -0.063 122.747 122.820 -0.017 0.000 2.491 160 A HA 0.536 4.687 4.320 -0.282 0.000 0.261 160 A C 1.646 179.094 177.584 -0.228 0.000 1.101 160 A CA 1.120 53.105 52.037 -0.086 0.000 0.772 160 A CB -0.465 18.498 19.000 -0.062 0.000 1.043 160 A HN 2.602 nan 8.150 nan 0.000 0.501 161 G N 2.013 110.724 108.800 -0.149 0.000 2.253 161 G HA2 -0.326 3.465 3.960 -0.282 0.000 0.251 161 G HA3 -0.326 3.465 3.960 -0.282 0.000 0.251 161 G C 0.758 175.577 174.900 -0.136 0.000 0.998 161 G CA 1.016 46.022 45.100 -0.156 0.000 0.621 161 G HN 0.951 nan 8.290 nan 0.000 0.524 162 H N 0.566 119.635 119.070 -0.002 0.000 2.423 162 H HA 0.050 4.437 4.556 -0.283 0.000 0.297 162 H C 2.294 177.601 175.328 -0.035 0.000 1.075 162 H CA 1.194 57.236 56.048 -0.010 0.000 1.342 162 H CB 0.113 29.881 29.762 0.009 0.000 1.395 162 H HN 0.422 nan 8.280 nan 0.000 0.530 163 D N 0.565 121.005 120.400 0.067 0.000 2.117 163 D HA -0.155 4.316 4.640 -0.282 0.000 0.197 163 D C 2.182 178.473 176.300 -0.014 0.000 0.987 163 D CA 0.843 54.845 54.000 0.004 0.000 0.829 163 D CB -0.130 40.663 40.800 -0.013 0.000 0.961 163 D HN 0.354 nan 8.370 nan 0.000 0.460 164 R N 1.603 122.096 120.500 -0.011 0.000 2.091 164 R HA -0.145 4.026 4.340 -0.282 0.000 0.238 164 R C 2.056 178.342 176.300 -0.024 0.000 1.136 164 R CA 1.386 57.475 56.100 -0.018 0.000 0.959 164 R CB 0.091 30.380 30.300 -0.018 0.000 0.856 164 R HN 0.038 nan 8.270 nan 0.000 0.437 165 K N 0.194 120.590 120.400 -0.008 0.000 2.057 165 K HA -0.083 4.067 4.320 -0.282 0.000 0.206 165 K C 2.124 178.709 176.600 -0.026 0.000 1.050 165 K CA 1.670 57.955 56.287 -0.003 0.000 0.935 165 K CB -0.146 32.379 32.500 0.041 0.000 0.715 165 K HN 0.237 nan 8.250 nan 0.000 0.439 166 I N 0.881 121.433 120.570 -0.030 0.000 2.163 166 I HA -0.315 3.686 4.170 -0.282 0.000 0.243 166 I C 2.494 178.525 176.117 -0.143 0.000 1.085 166 I CA 1.366 62.616 61.300 -0.082 0.000 1.347 166 I CB -0.283 37.665 38.000 -0.087 0.000 1.044 166 I HN 0.160 nan 8.210 nan 0.000 0.408 167 R N 0.675 121.101 120.500 -0.123 0.000 2.083 167 R HA -0.182 3.989 4.340 -0.282 0.000 0.237 167 R C 2.485 178.700 176.300 -0.142 0.000 1.137 167 R CA 1.580 57.592 56.100 -0.146 0.000 0.951 167 R CB -0.542 29.713 30.300 -0.075 0.000 0.851 167 R HN 0.399 nan 8.270 nan 0.000 0.434 168 A N 1.020 123.783 122.820 -0.095 0.000 1.892 168 A HA -0.259 3.892 4.320 -0.282 0.000 0.218 168 A C 1.977 179.505 177.584 -0.094 0.000 1.188 168 A CA 1.894 53.882 52.037 -0.082 0.000 0.631 168 A CB -0.384 18.581 19.000 -0.057 0.000 0.822 168 A HN 0.234 nan 8.150 nan 0.000 0.447 169 E N -0.580 119.558 120.200 -0.102 0.000 2.112 169 E HA -0.066 4.115 4.350 -0.282 0.000 0.190 169 E C 2.267 178.783 176.600 -0.141 0.000 0.979 169 E CA 1.007 57.353 56.400 -0.089 0.000 0.814 169 E CB -0.201 29.461 29.700 -0.063 0.000 0.762 169 E HN 0.730 nan 8.360 nan 0.000 0.460 170 Q N -0.512 119.107 119.800 -0.303 0.000 2.124 170 Q HA -0.153 4.017 4.340 -0.282 0.000 0.202 170 Q C 2.122 177.946 176.000 -0.294 0.000 0.977 170 Q CA 1.555 56.975 55.803 -0.639 0.000 0.850 170 Q CB -0.131 27.827 28.738 -1.300 0.000 0.901 170 Q HN 0.360 nan 8.270 nan 0.000 0.429 171 M N 0.316 119.806 119.600 -0.183 0.000 2.132 171 M HA -0.148 4.163 4.480 -0.282 0.000 0.263 171 M C 1.948 178.215 176.300 -0.055 0.000 1.065 171 M CA 1.245 56.497 55.300 -0.080 0.000 1.122 171 M CB -0.156 32.397 32.600 -0.078 0.000 1.365 171 M HN 0.013 nan 8.290 nan 0.000 0.411 172 K N 0.602 120.969 120.400 -0.054 0.000 2.160 172 K HA -0.186 3.965 4.320 -0.282 0.000 0.206 172 K C 1.666 178.271 176.600 0.008 0.000 1.047 172 K CA 1.396 57.667 56.287 -0.028 0.000 0.930 172 K CB -0.403 32.083 32.500 -0.022 0.000 0.720 172 K HN 0.546 nan 8.250 nan 0.000 0.450 173 E N 0.592 120.818 120.200 0.044 0.000 2.153 173 E HA -0.133 4.047 4.350 -0.282 0.000 0.194 173 E C 2.100 178.725 176.600 0.043 0.000 0.988 173 E CA 0.812 57.284 56.400 0.119 0.000 0.811 173 E CB -0.116 29.752 29.700 0.280 0.000 0.746 173 E HN 0.314 nan 8.360 nan 0.000 0.466 174 I N 0.987 121.518 120.570 -0.066 0.000 2.162 174 I HA -0.242 3.759 4.170 -0.282 0.000 0.238 174 I C 2.668 178.693 176.117 -0.153 0.000 1.076 174 I CA 1.147 62.230 61.300 -0.363 0.000 1.353 174 I CB -0.386 37.385 38.000 -0.383 0.000 1.063 174 I HN 0.088 nan 8.210 nan 0.000 0.408 175 S N 0.580 116.230 115.700 -0.083 0.000 2.387 175 S HA -0.228 4.072 4.470 -0.282 0.000 0.230 175 S C 1.523 176.117 174.600 -0.011 0.000 1.035 175 S CA 1.653 59.826 58.200 -0.045 0.000 1.014 175 S CB -0.623 62.547 63.200 -0.050 0.000 0.836 175 S HN 0.379 nan 8.310 nan 0.000 0.466 176 D N 0.791 121.201 120.400 0.015 0.000 2.183 176 D HA 0.047 4.518 4.640 -0.282 0.000 0.203 176 D C 1.439 177.773 176.300 0.056 0.000 0.969 176 D CA 0.684 54.703 54.000 0.032 0.000 0.842 176 D CB -0.501 40.331 40.800 0.053 0.000 0.957 176 D HN 0.518 nan 8.370 nan 0.000 0.484 177 F N 1.321 121.231 119.950 -0.067 0.000 2.113 177 F HA -0.194 4.165 4.527 -0.281 0.000 0.297 177 F C 2.081 177.821 175.800 -0.101 0.000 1.103 177 F CA 0.998 58.967 58.000 -0.051 0.000 1.248 177 F CB -0.258 38.728 39.000 -0.023 0.000 0.999 177 F HN -0.218 nan 8.300 nan 0.000 0.475 178 V N 0.874 120.763 119.914 -0.042 0.000 2.287 178 V HA -0.356 3.595 4.120 -0.282 0.000 0.248 178 V C 2.459 178.453 176.094 -0.168 0.000 1.053 178 V CA 2.424 64.632 62.300 -0.154 0.000 1.027 178 V CB -0.839 30.949 31.823 -0.058 0.000 0.646 178 V HN 0.295 nan 8.190 nan 0.000 0.447 179 K N 1.374 121.723 120.400 -0.086 0.000 1.991 179 K HA -0.222 3.929 4.320 -0.282 0.000 0.212 179 K C 2.014 178.552 176.600 -0.103 0.000 1.049 179 K CA 2.091 58.343 56.287 -0.060 0.000 0.932 179 K CB -0.336 32.141 32.500 -0.039 0.000 0.717 179 K HN 0.641 nan 8.250 nan 0.000 0.441 180 K N -0.738 119.580 120.400 -0.135 0.000 2.487 180 K HA 0.016 4.166 4.320 -0.282 0.000 0.192 180 K C 1.561 178.027 176.600 -0.223 0.000 1.027 180 K CA 0.705 56.908 56.287 -0.139 0.000 1.054 180 K CB 0.275 32.724 32.500 -0.085 0.000 0.824 180 K HN -0.111 nan 8.250 nan 0.000 0.510 181 K N 1.859 122.040 120.400 -0.365 0.000 2.365 181 K HA -0.005 4.146 4.320 -0.282 0.000 0.197 181 K C -0.118 176.336 176.600 -0.243 0.000 1.042 181 K CA 0.140 56.162 56.287 -0.441 0.000 0.987 181 K CB -0.146 31.873 32.500 -0.803 0.000 0.779 181 K HN 0.233 nan 8.250 nan 0.000 0.484 182 N N 0.920 119.519 118.700 -0.169 0.000 2.610 182 N HA -0.213 4.358 4.740 -0.282 0.000 0.271 182 N C -1.281 174.199 175.510 -0.050 0.000 1.146 182 N CA 0.692 53.693 53.050 -0.082 0.000 0.711 182 N CB -1.031 37.413 38.487 -0.071 0.000 0.883 182 N HN 0.235 nan 8.380 nan 0.000 0.548 183 I N 2.212 122.782 120.570 -0.001 0.000 2.385 183 I HA 0.268 4.269 4.170 -0.282 0.000 0.294 183 I C -1.768 174.420 176.117 0.119 0.000 0.988 183 I CA -2.049 59.247 61.300 -0.006 0.000 1.265 183 I CB 1.260 39.087 38.000 -0.289 0.000 1.388 183 I HN 0.063 nan 8.210 nan 0.000 0.480 184 P HA -0.069 nan 4.420 nan 0.000 0.256 184 P C 0.036 177.398 177.300 0.103 0.000 1.173 184 P CA 0.112 63.257 63.100 0.074 0.000 0.768 184 P CB 0.198 31.953 31.700 0.090 0.000 0.758 185 K N 2.411 122.784 120.400 -0.044 0.000 2.585 185 K HA -0.111 4.040 4.320 -0.282 0.000 0.194 185 K C 0.609 177.183 176.600 -0.042 0.000 1.037 185 K CA 1.000 57.177 56.287 -0.184 0.000 0.964 185 K CB -0.228 32.108 32.500 -0.272 0.000 0.787 185 K HN 0.587 nan 8.250 nan 0.000 0.488 186 D N 0.173 120.587 120.400 0.022 0.000 2.395 186 D HA 0.020 4.491 4.640 -0.282 0.000 0.213 186 D C -0.277 176.064 176.300 0.068 0.000 1.110 186 D CA -0.125 53.893 54.000 0.031 0.000 0.835 186 D CB 0.144 40.954 40.800 0.017 0.000 0.965 186 D HN 0.092 nan 8.370 nan 0.000 0.505 187 E N 0.259 120.534 120.200 0.126 0.000 2.171 187 E HA 0.311 4.491 4.350 -0.282 0.000 0.271 187 E C -0.677 176.010 176.600 0.147 0.000 0.916 187 E CA -0.602 55.895 56.400 0.160 0.000 0.774 187 E CB 1.703 31.562 29.700 0.264 0.000 1.128 187 E HN -0.114 nan 8.360 nan 0.000 0.403 188 T N 1.911 116.513 114.554 0.080 0.000 2.870 188 T HA 0.154 4.335 4.350 -0.282 0.000 0.300 188 T C -0.175 174.476 174.700 -0.081 0.000 0.989 188 T CA -0.261 61.801 62.100 -0.063 0.000 1.139 188 T CB 0.476 69.229 68.868 -0.192 0.000 0.920 188 T HN 0.098 nan 8.240 nan 0.000 0.537 189 V N 5.097 124.885 119.914 -0.209 0.000 2.326 189 V HA 0.288 4.239 4.120 -0.282 0.000 0.281 189 V C -0.787 175.220 176.094 -0.145 0.000 1.015 189 V CA -0.971 61.238 62.300 -0.152 0.000 0.823 189 V CB 0.031 31.666 31.823 -0.313 0.000 1.009 189 V HN 0.766 nan 8.190 nan 0.000 0.436 190 Y N 4.940 125.278 120.300 0.062 0.000 2.335 190 Y HA 0.567 4.948 4.550 -0.282 0.000 0.331 190 Y C 0.345 176.283 175.900 0.065 0.000 1.094 190 Y CA -0.361 57.775 58.100 0.059 0.000 1.253 190 Y CB 1.039 39.522 38.460 0.039 0.000 1.203 190 Y HN 0.467 nan 8.280 nan 0.000 0.508 191 I N 3.282 123.990 120.570 0.229 0.000 2.439 191 I HA 0.645 4.645 4.170 -0.282 0.000 0.285 191 I C 0.241 176.463 176.117 0.176 0.000 1.021 191 I CA -0.291 61.111 61.300 0.171 0.000 1.091 191 I CB 1.607 39.688 38.000 0.134 0.000 1.242 191 I HN 0.734 nan 8.210 nan 0.000 0.439 192 G N 3.062 111.939 108.800 0.127 0.000 2.695 192 G HA2 0.884 4.675 3.960 -0.282 0.000 0.290 192 G HA3 0.884 4.675 3.960 -0.282 0.000 0.290 192 G C -0.748 174.202 174.900 0.084 0.000 1.410 192 G CA -0.433 44.717 45.100 0.082 0.000 0.844 192 G HN 0.953 nan 8.290 nan 0.000 0.478 193 G N -0.664 108.178 108.800 0.070 0.000 2.340 193 G HA2 0.351 4.142 3.960 -0.282 0.000 0.282 193 G HA3 0.351 4.142 3.960 -0.282 0.000 0.282 193 G C -1.738 173.215 174.900 0.088 0.000 1.312 193 G CA -0.120 45.016 45.100 0.061 0.000 0.942 193 G HN 0.869 nan 8.290 nan 0.000 0.495 194 D N 0.779 121.206 120.400 0.045 0.000 2.374 194 D HA 0.399 4.870 4.640 -0.282 0.000 0.240 194 D C 1.514 177.970 176.300 0.260 0.000 1.229 194 D CA -0.323 53.720 54.000 0.071 0.000 0.895 194 D CB 0.419 41.099 40.800 -0.201 0.000 1.046 194 D HN 0.352 nan 8.370 nan 0.000 0.498 195 L N 2.900 124.313 121.223 0.317 0.000 2.567 195 L HA 0.095 4.266 4.340 -0.282 0.000 0.225 195 L C 0.816 177.853 176.870 0.278 0.000 1.119 195 L CA -0.242 54.792 54.840 0.324 0.000 0.871 195 L CB -0.303 41.983 42.059 0.377 0.000 1.036 195 L HN 0.411 nan 8.230 nan 0.000 0.459 196 N N 0.390 119.258 118.700 0.280 0.000 2.708 196 N HA -0.155 4.416 4.740 -0.282 0.000 0.249 196 N C -0.739 174.878 175.510 0.180 0.000 1.097 196 N CA 0.509 53.675 53.050 0.194 0.000 0.710 196 N CB -1.074 37.491 38.487 0.129 0.000 1.032 196 N HN 0.067 nan 8.380 nan 0.000 0.551 197 V N 0.929 121.015 119.914 0.287 0.000 2.444 197 V HA 0.276 4.227 4.120 -0.282 0.000 0.294 197 V C 0.474 176.798 176.094 0.382 0.000 1.022 197 V CA -1.016 61.440 62.300 0.259 0.000 0.850 197 V CB 1.985 33.929 31.823 0.202 0.000 0.992 197 V HN 0.159 nan 8.190 nan 0.000 0.426 198 N N 3.872 122.728 118.700 0.260 0.000 2.518 198 N HA 0.114 4.685 4.740 -0.282 0.000 0.266 198 N C -0.128 175.530 175.510 0.248 0.000 1.196 198 N CA 0.106 53.302 53.050 0.243 0.000 0.947 198 N CB 0.786 39.350 38.487 0.128 0.000 1.098 198 N HN 0.698 nan 8.380 nan 0.000 0.450 199 K N 1.350 121.844 120.400 0.157 0.000 2.258 199 K HA 0.278 4.429 4.320 -0.282 0.000 0.264 199 K C 0.663 177.123 176.600 -0.233 0.000 1.007 199 K CA 0.501 56.672 56.287 -0.193 0.000 0.941 199 K CB 0.198 32.487 32.500 -0.351 0.000 0.966 199 K HN 0.723 nan 8.250 nan 0.000 0.480 200 G N 1.687 110.239 108.800 -0.414 0.000 2.168 200 G HA2 -0.276 3.514 3.960 -0.282 0.000 0.257 200 G HA3 -0.276 3.514 3.960 -0.282 0.000 0.257 200 G C 0.078 174.944 174.900 -0.057 0.000 0.997 200 G CA 0.928 45.901 45.100 -0.212 0.000 0.708 200 G HN 0.801 nan 8.290 nan 0.000 0.520 201 T N -3.479 111.089 114.554 0.024 0.000 2.952 201 T HA 0.705 4.886 4.350 -0.282 0.000 0.286 201 T C -1.067 173.694 174.700 0.101 0.000 1.024 201 T CA -1.241 60.895 62.100 0.060 0.000 1.029 201 T CB 2.643 71.556 68.868 0.075 0.000 1.094 201 T HN -0.128 nan 8.240 nan 0.000 0.515 202 P HA -0.051 nan 4.420 nan 0.000 0.219 202 P C 1.241 178.580 177.300 0.064 0.000 1.146 202 P CA 0.823 63.958 63.100 0.058 0.000 0.808 202 P CB 0.131 31.848 31.700 0.028 0.000 0.779 203 E N -1.603 118.641 120.200 0.073 0.000 2.204 203 E HA -0.174 4.007 4.350 -0.282 0.000 0.194 203 E C 1.656 178.292 176.600 0.060 0.000 0.989 203 E CA 0.406 56.838 56.400 0.052 0.000 0.824 203 E CB -0.423 29.309 29.700 0.053 0.000 0.756 203 E HN 0.149 nan 8.360 nan 0.000 0.477 204 F N 1.903 121.841 119.950 -0.020 0.000 2.134 204 F HA -0.177 4.181 4.527 -0.283 0.000 0.299 204 F C 1.848 177.602 175.800 -0.076 0.000 1.097 204 F CA 1.616 59.591 58.000 -0.041 0.000 1.264 204 F CB 0.088 39.078 39.000 -0.017 0.000 1.001 204 F HN -0.118 nan 8.300 nan 0.000 0.479 205 K N -0.148 120.253 120.400 0.001 0.000 2.097 205 K HA -0.153 3.998 4.320 -0.282 0.000 0.205 205 K C 1.658 178.149 176.600 -0.181 0.000 1.050 205 K CA 1.507 57.731 56.287 -0.105 0.000 0.938 205 K CB -0.375 32.128 32.500 0.005 0.000 0.718 205 K HN 0.230 nan 8.250 nan 0.000 0.442 206 D N 1.154 121.479 120.400 -0.125 0.000 2.123 206 D HA -0.194 4.277 4.640 -0.282 0.000 0.196 206 D C 1.800 177.989 176.300 -0.185 0.000 0.992 206 D CA 1.134 55.060 54.000 -0.124 0.000 0.833 206 D CB -0.173 40.581 40.800 -0.076 0.000 0.954 206 D HN 0.152 nan 8.370 nan 0.000 0.455 207 M N 0.218 119.672 119.600 -0.244 0.000 2.080 207 M HA -0.182 4.129 4.480 -0.282 0.000 0.260 207 M C 1.929 177.990 176.300 -0.397 0.000 1.068 207 M CA 1.378 56.501 55.300 -0.296 0.000 1.109 207 M CB -0.065 32.326 32.600 -0.348 0.000 1.342 207 M HN -0.019 nan 8.290 nan 0.000 0.405 208 L N 0.028 120.922 121.223 -0.548 0.000 2.012 208 L HA -0.256 3.915 4.340 -0.282 0.000 0.210 208 L C 2.563 179.236 176.870 -0.328 0.000 1.073 208 L CA 1.756 56.275 54.840 -0.535 0.000 0.748 208 L CB -0.937 40.805 42.059 -0.528 0.000 0.891 208 L HN 0.338 nan 8.230 nan 0.000 0.431 209 K N 0.502 120.756 120.400 -0.244 0.000 2.001 209 K HA -0.140 4.011 4.320 -0.282 0.000 0.208 209 K C 1.960 178.474 176.600 -0.143 0.000 1.048 209 K CA 1.519 57.707 56.287 -0.165 0.000 0.932 209 K CB -0.067 32.358 32.500 -0.126 0.000 0.715 209 K HN 0.181 nan 8.250 nan 0.000 0.437 210 N N 0.436 119.051 118.700 -0.142 0.000 2.223 210 N HA -0.130 4.441 4.740 -0.282 0.000 0.185 210 N C 1.610 177.054 175.510 -0.111 0.000 1.016 210 N CA 1.075 54.059 53.050 -0.111 0.000 0.863 210 N CB -0.031 38.394 38.487 -0.102 0.000 0.983 210 N HN 0.243 nan 8.380 nan 0.000 0.429 211 L N -0.107 121.029 121.223 -0.144 0.000 2.375 211 L HA 0.041 4.211 4.340 -0.282 0.000 0.215 211 L C -0.038 176.759 176.870 -0.122 0.000 1.108 211 L CA 0.100 54.866 54.840 -0.124 0.000 0.830 211 L CB -0.155 41.824 42.059 -0.134 0.000 0.959 211 L HN 0.153 nan 8.230 nan 0.000 0.457 212 N N 0.299 118.910 118.700 -0.148 0.000 2.725 212 N HA -0.152 4.419 4.740 -0.282 0.000 0.256 212 N C -0.921 174.503 175.510 -0.143 0.000 1.087 212 N CA 0.776 53.750 53.050 -0.127 0.000 0.690 212 N CB -0.849 37.593 38.487 -0.076 0.000 0.891 212 N HN 0.191 nan 8.380 nan 0.000 0.553 213 V N -1.759 118.017 119.914 -0.231 0.000 3.147 213 V HA 0.744 4.695 4.120 -0.282 0.000 0.306 213 V C -0.153 175.748 176.094 -0.322 0.000 1.209 213 V CA -1.267 60.875 62.300 -0.263 0.000 1.023 213 V CB 2.202 33.794 31.823 -0.386 0.000 1.059 213 V HN 0.212 nan 8.190 nan 0.000 0.435 214 N N 1.382 119.941 118.700 -0.234 0.000 2.495 214 N HA 0.396 4.967 4.740 -0.282 0.000 0.280 214 N C -0.660 174.721 175.510 -0.216 0.000 1.168 214 N CA -0.313 52.624 53.050 -0.187 0.000 0.978 214 N CB 1.210 39.650 38.487 -0.079 0.000 1.191 214 N HN 0.977 nan 8.380 nan 0.000 0.497 215 D N -0.106 120.234 120.400 -0.100 0.000 2.360 215 D HA 0.229 4.700 4.640 -0.282 0.000 0.242 215 D C -0.098 176.287 176.300 0.142 0.000 1.184 215 D CA -0.218 53.840 54.000 0.096 0.000 0.930 215 D CB 0.930 41.889 40.800 0.265 0.000 1.161 215 D HN 0.242 nan 8.370 nan 0.000 0.447 216 V N -0.831 119.185 119.914 0.171 0.000 3.229 216 V HA 0.609 4.560 4.120 -0.282 0.000 0.310 216 V C -0.064 175.897 176.094 -0.221 0.000 1.206 216 V CA -0.958 61.319 62.300 -0.039 0.000 1.051 216 V CB 0.915 32.686 31.823 -0.087 0.000 1.183 216 V HN 0.427 nan 8.190 nan 0.000 0.466 217 L N 0.543 121.619 121.223 -0.245 0.000 2.343 217 L HA 0.562 4.733 4.340 -0.282 0.000 0.275 217 L C -1.066 175.595 176.870 -0.348 0.000 1.056 217 L CA -0.427 54.310 54.840 -0.172 0.000 0.804 217 L CB 1.251 43.284 42.059 -0.042 0.000 1.203 217 L HN 0.660 nan 8.230 nan 0.000 0.440 218 Y N 0.680 121.005 120.300 0.041 0.000 2.468 218 Y HA 0.739 5.121 4.550 -0.281 0.000 0.342 218 Y C 0.201 176.127 175.900 0.043 0.000 1.021 218 Y CA -0.674 57.450 58.100 0.040 0.000 1.079 218 Y CB 2.097 40.577 38.460 0.033 0.000 1.226 218 Y HN 0.600 nan 8.280 nan 0.000 0.460 219 A N 1.021 123.964 122.820 0.205 0.000 2.566 219 A HA 0.839 4.990 4.320 -0.282 0.000 0.292 219 A C 0.229 177.900 177.584 0.146 0.000 1.112 219 A CA -0.223 51.904 52.037 0.151 0.000 0.707 219 A CB 0.953 20.035 19.000 0.135 0.000 1.302 219 A HN 1.455 nan 8.150 nan 0.000 0.409 220 G N 0.068 108.937 108.800 0.116 0.000 2.547 220 G HA2 -0.104 3.687 3.960 -0.282 0.000 0.271 220 G HA3 -0.104 3.687 3.960 -0.282 0.000 0.271 220 G C 0.186 175.160 174.900 0.123 0.000 1.209 220 G CA 0.683 45.845 45.100 0.105 0.000 0.959 220 G HN 1.956 nan 8.290 nan 0.000 0.563 221 H N 2.251 121.321 119.070 0.000 0.000 2.771 221 H HA 0.362 4.747 4.556 -0.284 0.000 0.364 221 H C 1.829 177.188 175.328 0.052 0.000 1.133 221 H CA 0.779 56.826 56.048 -0.002 0.000 1.423 221 H CB 0.615 30.337 29.762 -0.066 0.000 1.425 221 H HN 0.656 nan 8.280 nan 0.000 0.606 222 N N 1.207 119.651 118.700 -0.426 0.000 2.314 222 N HA -0.010 4.561 4.740 -0.282 0.000 0.200 222 N C -1.089 174.390 175.510 -0.051 0.000 1.135 222 N CA 0.146 53.095 53.050 -0.167 0.000 0.835 222 N CB 0.188 38.561 38.487 -0.190 0.000 0.989 222 N HN 0.395 nan 8.380 nan 0.000 0.478 223 S N -2.001 113.679 115.700 -0.034 0.000 2.570 223 S HA 0.469 4.770 4.470 -0.282 0.000 0.270 223 S C 0.369 174.978 174.600 0.016 0.000 1.149 223 S CA -0.259 57.953 58.200 0.021 0.000 0.837 223 S CB 1.391 64.636 63.200 0.075 0.000 1.124 223 S HN 0.142 nan 8.310 nan 0.000 0.465 224 T N -3.315 111.159 114.554 -0.134 0.000 2.969 224 T HA 0.242 4.423 4.350 -0.282 0.000 0.250 224 T C -0.215 174.437 174.700 -0.081 0.000 1.021 224 T CA -0.065 61.998 62.100 -0.063 0.000 1.003 224 T CB -0.164 68.596 68.868 -0.179 0.000 1.040 224 T HN 0.683 nan 8.240 nan 0.000 0.492 225 W N 2.358 123.474 121.300 -0.308 0.000 2.393 225 W HA 0.638 5.124 4.660 -0.290 0.000 0.315 225 W C -2.079 174.278 176.519 -0.271 0.000 1.009 225 W CA -0.942 56.131 57.345 -0.453 0.000 1.313 225 W CB 1.386 30.524 29.460 -0.537 0.000 1.269 225 W HN -0.075 nan 8.180 nan 0.000 0.420 226 D N 7.496 127.418 120.400 -0.797 0.000 2.358 226 D HA 0.337 4.808 4.640 -0.282 0.000 0.253 226 D C -1.936 173.989 176.300 -0.625 0.000 1.288 226 D CA -2.193 51.494 54.000 -0.521 0.000 0.950 226 D CB 2.289 42.994 40.800 -0.159 0.000 1.197 226 D HN 0.061 nan 8.370 nan 0.000 0.550 227 P HA -0.024 nan 4.420 nan 0.000 0.234 227 P C 0.802 177.975 177.300 -0.212 0.000 1.167 227 P CA 0.827 63.656 63.100 -0.451 0.000 0.763 227 P CB 0.356 31.831 31.700 -0.376 0.000 0.835 228 Q N -1.242 118.464 119.800 -0.156 0.000 2.408 228 Q HA 0.088 4.259 4.340 -0.282 0.000 0.205 228 Q C 1.394 177.380 176.000 -0.024 0.000 0.919 228 Q CA 1.141 56.908 55.803 -0.060 0.000 0.932 228 Q CB 0.194 28.919 28.738 -0.021 0.000 1.058 228 Q HN 0.312 nan 8.270 nan 0.000 0.517 229 S N -1.362 114.322 115.700 -0.026 0.000 2.744 229 S HA 0.082 4.383 4.470 -0.282 0.000 0.265 229 S C 0.078 174.694 174.600 0.027 0.000 1.065 229 S CA -0.593 57.619 58.200 0.020 0.000 1.191 229 S CB 0.221 63.459 63.200 0.063 0.000 1.150 229 S HN 0.078 nan 8.310 nan 0.000 0.646 230 N N 2.577 121.225 118.700 -0.088 0.000 2.457 230 N HA 0.236 4.807 4.740 -0.282 0.000 0.250 230 N C 1.139 176.588 175.510 -0.101 0.000 0.982 230 N CA 0.634 53.595 53.050 -0.147 0.000 0.941 230 N CB 1.991 40.174 38.487 -0.507 0.000 1.120 230 N HN 0.363 nan 8.380 nan 0.000 0.505 231 S N 4.160 119.866 115.700 0.010 0.000 2.383 231 S HA -0.136 4.165 4.470 -0.282 0.000 0.229 231 S C 1.880 176.619 174.600 0.232 0.000 1.030 231 S CA 0.740 59.002 58.200 0.104 0.000 1.002 231 S CB -0.265 63.009 63.200 0.122 0.000 0.829 231 S HN 0.654 nan 8.310 nan 0.000 0.467 232 I N 2.046 122.686 120.570 0.117 0.000 2.286 232 I HA -0.033 3.968 4.170 -0.282 0.000 0.245 232 I C 3.069 179.163 176.117 -0.039 0.000 1.104 232 I CA 1.004 62.317 61.300 0.022 0.000 1.397 232 I CB -0.632 37.246 38.000 -0.203 0.000 1.072 232 I HN 0.414 nan 8.210 nan 0.000 0.417 233 A N 0.741 123.422 122.820 -0.231 0.000 1.930 233 A HA -0.240 3.911 4.320 -0.282 0.000 0.217 233 A C 2.352 179.823 177.584 -0.188 0.000 1.175 233 A CA 1.716 53.539 52.037 -0.357 0.000 0.627 233 A CB -0.491 17.949 19.000 -0.933 0.000 0.815 233 A HN 0.315 nan 8.150 nan 0.000 0.443 234 K N -1.607 118.719 120.400 -0.122 0.000 2.103 234 K HA -0.226 3.925 4.320 -0.282 0.000 0.207 234 K C 1.884 178.525 176.600 0.068 0.000 1.048 234 K CA 1.930 58.198 56.287 -0.032 0.000 0.930 234 K CB -0.387 32.113 32.500 -0.001 0.000 0.716 234 K HN 0.590 nan 8.250 nan 0.000 0.444 235 Y N 1.276 121.615 120.300 0.065 0.000 2.220 235 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 235 Y C 1.718 177.641 175.900 0.038 0.000 1.129 235 Y CA 1.722 59.888 58.100 0.111 0.000 1.161 235 Y CB -0.168 38.469 38.460 0.296 0.000 0.997 235 Y HN 0.162 nan 8.280 nan 0.000 0.522 236 N N -0.592 118.122 118.700 0.024 0.000 2.106 236 N HA -0.147 4.424 4.740 -0.282 0.000 0.188 236 N C -0.776 174.355 175.510 -0.631 0.000 1.029 236 N CA 1.459 54.353 53.050 -0.260 0.000 0.848 236 N CB -0.289 38.156 38.487 -0.070 0.000 1.007 236 N HN 0.367 nan 8.380 nan 0.000 0.423 237 Y N -1.140 119.194 120.300 0.057 0.000 2.535 237 Y HA 0.333 4.767 4.550 -0.194 0.000 0.341 237 Y C -1.916 173.982 175.900 -0.004 0.000 1.041 237 Y CA -1.836 56.305 58.100 0.068 0.000 1.307 237 Y CB 2.092 40.689 38.460 0.229 0.000 1.095 237 Y HN -0.005 nan 8.280 nan 0.000 0.534 238 P HA -0.056 nan 4.420 nan 0.000 0.229 238 P C 0.180 177.501 177.300 0.035 0.000 1.160 238 P CA 1.246 64.356 63.100 0.016 0.000 0.777 238 P CB 0.352 32.044 31.700 -0.012 0.000 0.814 239 N N -1.291 117.457 118.700 0.081 0.000 2.275 239 N HA 0.163 4.734 4.740 -0.282 0.000 0.236 239 N C 0.628 176.198 175.510 0.100 0.000 1.154 239 N CA -0.359 52.734 53.050 0.072 0.000 0.866 239 N CB 0.478 39.003 38.487 0.063 0.000 1.093 239 N HN -0.082 nan 8.380 nan 0.000 0.515 240 G N 1.098 109.987 108.800 0.148 0.000 2.444 240 G HA2 0.096 3.887 3.960 -0.282 0.000 0.268 240 G HA3 0.096 3.887 3.960 -0.282 0.000 0.268 240 G C -0.497 174.486 174.900 0.138 0.000 1.203 240 G CA -0.502 44.715 45.100 0.195 0.000 0.835 240 G HN 0.204 nan 8.290 nan 0.000 0.543 241 K N 2.235 122.733 120.400 0.163 0.000 2.249 241 K HA 0.276 4.427 4.320 -0.282 0.000 0.280 241 K C -2.302 174.415 176.600 0.195 0.000 1.033 241 K CA -1.306 55.054 56.287 0.123 0.000 0.946 241 K CB 0.792 33.343 32.500 0.085 0.000 1.005 241 K HN 0.113 nan 8.250 nan 0.000 0.469 242 P HA 0.019 nan 4.420 nan 0.000 0.267 242 P C -1.300 176.091 177.300 0.151 0.000 1.205 242 P CA 0.330 63.484 63.100 0.091 0.000 0.765 242 P CB 0.651 32.368 31.700 0.029 0.000 0.828 243 E N 0.783 121.114 120.200 0.218 0.000 2.393 243 E HA 0.300 4.481 4.350 -0.282 0.000 0.273 243 E C -0.956 175.733 176.600 0.149 0.000 0.918 243 E CA -0.713 55.793 56.400 0.177 0.000 0.773 243 E CB 1.612 31.412 29.700 0.167 0.000 1.275 243 E HN 0.489 nan 8.360 nan 0.000 0.451 244 H N 2.799 121.890 119.070 0.035 0.000 2.623 244 H HA 0.308 4.696 4.556 -0.280 0.000 0.299 244 H C -0.267 175.027 175.328 -0.058 0.000 1.052 244 H CA -0.047 55.974 56.048 -0.044 0.000 1.231 244 H CB 0.340 30.033 29.762 -0.116 0.000 1.389 244 H HN 0.497 nan 8.280 nan 0.000 0.469 245 L N 3.134 124.346 121.223 -0.018 0.000 2.993 245 L HA 0.225 4.396 4.340 -0.282 0.000 0.264 245 L C -0.336 176.527 176.870 -0.012 0.000 1.154 245 L CA -0.011 54.891 54.840 0.103 0.000 0.972 245 L CB 0.649 42.811 42.059 0.172 0.000 1.373 245 L HN 0.376 nan 8.230 nan 0.000 0.564 246 D N -0.101 120.156 120.400 -0.238 0.000 2.233 246 D HA 0.533 5.004 4.640 -0.282 0.000 0.240 246 D C -1.137 174.974 176.300 -0.316 0.000 1.074 246 D CA 0.079 53.991 54.000 -0.148 0.000 0.838 246 D CB 1.151 41.925 40.800 -0.043 0.000 1.124 246 D HN -0.110 nan 8.370 nan 0.000 0.475 247 Y N 0.543 120.849 120.300 0.010 0.000 2.553 247 Y HA 0.568 4.950 4.550 -0.280 0.000 0.347 247 Y C -0.416 175.281 175.900 -0.338 0.000 1.019 247 Y CA -1.183 56.786 58.100 -0.219 0.000 1.032 247 Y CB 1.734 39.879 38.460 -0.526 0.000 1.284 247 Y HN 0.165 nan 8.280 nan 0.000 0.466 248 I N 2.916 123.325 120.570 -0.270 0.000 2.439 248 I HA 0.400 4.401 4.170 -0.282 0.000 0.285 248 I C -1.335 174.647 176.117 -0.224 0.000 1.021 248 I CA -0.337 60.857 61.300 -0.178 0.000 1.091 248 I CB 0.981 38.940 38.000 -0.067 0.000 1.242 248 I HN 0.384 nan 8.210 nan 0.000 0.439 249 F N 2.597 122.638 119.950 0.152 0.000 2.661 249 F HA 0.692 5.050 4.527 -0.281 0.000 0.347 249 F C 0.548 176.388 175.800 0.067 0.000 1.086 249 F CA -0.802 57.248 58.000 0.083 0.000 1.016 249 F CB 1.878 40.889 39.000 0.018 0.000 1.368 249 F HN 0.320 nan 8.300 nan 0.000 0.505 250 T N -2.694 111.978 114.554 0.197 0.000 2.907 250 T HA 0.401 4.582 4.350 -0.282 0.000 0.292 250 T C -1.127 173.563 174.700 -0.017 0.000 1.043 250 T CA -0.942 61.146 62.100 -0.019 0.000 1.003 250 T CB 1.701 70.446 68.868 -0.204 0.000 1.084 250 T HN 0.509 nan 8.240 nan 0.000 0.483 251 D N 1.120 121.494 120.400 -0.044 0.000 2.487 251 D HA 0.065 4.536 4.640 -0.282 0.000 0.243 251 D C 1.500 177.810 176.300 0.017 0.000 1.154 251 D CA -0.169 53.827 54.000 -0.007 0.000 0.876 251 D CB 0.861 41.669 40.800 0.013 0.000 1.161 251 D HN 0.700 nan 8.370 nan 0.000 0.478 252 K N 2.267 122.655 120.400 -0.019 0.000 2.442 252 K HA -0.099 4.052 4.320 -0.282 0.000 0.198 252 K C 0.063 176.645 176.600 -0.030 0.000 1.042 252 K CA 0.791 57.055 56.287 -0.039 0.000 0.958 252 K CB 0.319 32.774 32.500 -0.074 0.000 0.766 252 K HN 0.339 nan 8.250 nan 0.000 0.474 253 D N 0.079 120.477 120.400 -0.003 0.000 2.369 253 D HA 0.091 4.562 4.640 -0.282 0.000 0.211 253 D C -0.103 176.057 176.300 -0.232 0.000 1.077 253 D CA 0.255 54.195 54.000 -0.101 0.000 0.842 253 D CB 0.226 40.950 40.800 -0.127 0.000 0.947 253 D HN 0.310 nan 8.370 nan 0.000 0.509 254 H N -0.053 118.970 119.070 -0.078 0.000 2.810 254 H HA 0.292 4.679 4.556 -0.282 0.000 0.316 254 H C 0.096 175.380 175.328 -0.073 0.000 1.426 254 H CA -0.761 55.241 56.048 -0.076 0.000 1.413 254 H CB 0.953 30.661 29.762 -0.090 0.000 1.874 254 H HN -0.307 nan 8.280 nan 0.000 0.737 255 K N 1.790 122.236 120.400 0.078 0.000 2.472 255 K HA -0.036 4.115 4.320 -0.282 0.000 0.280 255 K C -0.602 175.982 176.600 -0.028 0.000 1.028 255 K CA -0.283 56.010 56.287 0.011 0.000 1.045 255 K CB 0.313 32.822 32.500 0.017 0.000 0.902 255 K HN 0.378 nan 8.250 nan 0.000 0.478 256 Q N 4.354 124.138 119.800 -0.027 0.000 2.288 256 Q HA 0.247 4.418 4.340 -0.282 0.000 0.254 256 Q C -2.119 173.869 176.000 -0.020 0.000 0.932 256 Q CA -2.002 53.780 55.803 -0.035 0.000 0.902 256 Q CB 0.910 29.637 28.738 -0.019 0.000 1.203 256 Q HN 0.558 nan 8.270 nan 0.000 0.415 257 P HA 0.054 nan 4.420 nan 0.000 0.271 257 P C 0.423 177.748 177.300 0.040 0.000 1.244 257 P CA -0.247 62.875 63.100 0.037 0.000 0.793 257 P CB 0.867 32.623 31.700 0.093 0.000 0.984 258 K N -0.201 120.233 120.400 0.055 0.000 1.971 258 K HA -0.171 3.980 4.320 -0.282 0.000 0.221 258 K C 0.785 177.411 176.600 0.044 0.000 1.050 258 K CA 1.707 58.022 56.287 0.047 0.000 0.967 258 K CB -0.208 32.326 32.500 0.055 0.000 0.733 258 K HN 0.327 nan 8.250 nan 0.000 0.445 259 Q N 0.455 120.288 119.800 0.056 0.000 3.021 259 Q HA 0.256 4.427 4.340 -0.282 0.000 0.234 259 Q C -1.873 174.151 176.000 0.041 0.000 0.930 259 Q CA -0.225 55.605 55.803 0.045 0.000 0.714 259 Q CB 0.921 29.689 28.738 0.049 0.000 1.325 259 Q HN 0.111 nan 8.270 nan 0.000 0.473 260 L N 3.082 124.323 121.223 0.030 0.000 2.455 260 L HA 0.468 4.639 4.340 -0.282 0.000 0.272 260 L C -1.086 175.734 176.870 -0.083 0.000 1.174 260 L CA 0.378 55.223 54.840 0.009 0.000 0.869 260 L CB 0.845 42.938 42.059 0.057 0.000 1.130 260 L HN 0.436 nan 8.230 nan 0.000 0.474 261 V N 4.548 124.342 119.914 -0.200 0.000 2.735 261 V HA 0.503 4.454 4.120 -0.282 0.000 0.310 261 V C -0.608 175.226 176.094 -0.433 0.000 1.061 261 V CA -0.903 61.197 62.300 -0.333 0.000 0.913 261 V CB 2.127 33.704 31.823 -0.410 0.000 1.005 261 V HN 0.746 nan 8.190 nan 0.000 0.428 262 N N 2.813 121.302 118.700 -0.352 0.000 2.446 262 N HA 0.350 4.920 4.740 -0.282 0.000 0.265 262 N C -0.701 174.762 175.510 -0.079 0.000 0.975 262 N CA -0.369 52.552 53.050 -0.215 0.000 0.928 262 N CB 1.826 40.258 38.487 -0.092 0.000 1.160 262 N HN 0.800 nan 8.380 nan 0.000 0.495 263 E N 2.280 122.426 120.200 -0.089 0.000 2.113 263 E HA 0.277 4.458 4.350 -0.282 0.000 0.273 263 E C -0.915 175.712 176.600 0.044 0.000 0.924 263 E CA -0.662 55.763 56.400 0.040 0.000 0.764 263 E CB 0.969 30.748 29.700 0.130 0.000 1.104 263 E HN 0.185 nan 8.360 nan 0.000 0.406 264 V N 5.368 125.325 119.914 0.072 0.000 2.427 264 V HA 0.078 4.029 4.120 -0.282 0.000 0.268 264 V C 0.173 176.234 176.094 -0.055 0.000 1.046 264 V CA -0.417 61.893 62.300 0.016 0.000 0.970 264 V CB 0.960 32.820 31.823 0.061 0.000 1.001 264 V HN 0.470 nan 8.190 nan 0.000 0.476 265 V N 5.216 125.045 119.914 -0.141 0.000 2.465 265 V HA 0.275 4.226 4.120 -0.282 0.000 0.279 265 V C 1.074 176.941 176.094 -0.377 0.000 1.045 265 V CA 0.136 62.315 62.300 -0.203 0.000 0.938 265 V CB 1.573 33.266 31.823 -0.216 0.000 0.986 265 V HN 1.027 nan 8.190 nan 0.000 0.467 266 T N 0.071 114.383 114.554 -0.405 0.000 3.215 266 T HA 0.223 4.404 4.350 -0.282 0.000 0.271 266 T C 0.330 174.870 174.700 -0.267 0.000 1.012 266 T CA -0.367 61.341 62.100 -0.654 0.000 0.899 266 T CB -0.171 68.205 68.868 -0.821 0.000 1.089 266 T HN 0.695 nan 8.240 nan 0.000 0.552 267 E N 1.909 122.070 120.200 -0.065 0.000 2.568 267 E HA 0.032 4.213 4.350 -0.282 0.000 0.262 267 E C -0.592 176.143 176.600 0.226 0.000 0.961 267 E CA 0.384 56.864 56.400 0.134 0.000 0.945 267 E CB 0.449 30.323 29.700 0.290 0.000 0.924 267 E HN 0.400 nan 8.360 nan 0.000 0.467 268 K N 5.278 125.752 120.400 0.125 0.000 2.324 268 K HA 0.426 4.577 4.320 -0.282 0.000 0.253 268 K C -2.328 174.226 176.600 -0.076 0.000 0.932 268 K CA -1.936 54.337 56.287 -0.023 0.000 0.799 268 K CB 1.888 34.377 32.500 -0.019 0.000 1.154 268 K HN 0.463 nan 8.250 nan 0.000 0.425 269 P HA 0.166 nan 4.420 nan 0.000 0.278 269 P C -1.024 176.274 177.300 -0.002 0.000 1.266 269 P CA -0.627 62.386 63.100 -0.145 0.000 0.807 269 P CB 0.688 32.193 31.700 -0.326 0.000 1.094 270 K N 1.236 121.678 120.400 0.069 0.000 2.524 270 K HA 0.098 4.249 4.320 -0.282 0.000 0.279 270 K C -1.968 174.706 176.600 0.125 0.000 0.993 270 K CA -0.774 55.564 56.287 0.084 0.000 1.030 270 K CB -1.002 31.555 32.500 0.095 0.000 0.891 270 K HN 0.382 nan 8.250 nan 0.000 0.488 271 P HA -0.079 nan 4.420 nan 0.000 0.265 271 P C -0.941 176.452 177.300 0.156 0.000 1.187 271 P CA 0.201 63.328 63.100 0.045 0.000 0.766 271 P CB 0.324 32.009 31.700 -0.026 0.000 0.820 272 W N 1.843 123.176 121.300 0.055 0.000 2.864 272 W HA 0.592 5.084 4.660 -0.280 0.000 0.343 272 W C -0.997 175.567 176.519 0.076 0.000 1.109 272 W CA -0.963 56.430 57.345 0.081 0.000 1.192 272 W CB 1.172 30.690 29.460 0.097 0.000 1.426 272 W HN 0.359 nan 8.180 nan 0.000 0.529 273 D N 0.032 120.565 120.400 0.223 0.000 2.566 273 D HA 0.713 5.184 4.640 -0.282 0.000 0.254 273 D C -1.524 174.873 176.300 0.162 0.000 1.090 273 D CA -0.940 53.032 54.000 -0.048 0.000 1.034 273 D CB 2.359 43.078 40.800 -0.135 0.000 1.434 273 D HN 0.338 nan 8.370 nan 0.000 0.509 274 V N -0.873 119.023 119.914 -0.031 0.000 3.225 274 V HA 0.397 4.348 4.120 -0.282 0.000 0.293 274 V C -2.025 174.096 176.094 0.044 0.000 1.405 274 V CA -0.769 61.617 62.300 0.143 0.000 1.038 274 V CB 2.014 33.984 31.823 0.245 0.000 1.123 274 V HN 0.631 nan 8.190 nan 0.000 0.447 275 Y N 3.119 123.525 120.300 0.176 0.000 2.342 275 Y HA 0.788 5.173 4.550 -0.274 0.000 0.338 275 Y C 0.395 176.394 175.900 0.165 0.000 0.965 275 Y CA 0.125 58.337 58.100 0.186 0.000 1.159 275 Y CB 1.936 40.490 38.460 0.157 0.000 1.157 275 Y HN 0.816 nan 8.280 nan 0.000 0.486 276 A N 3.330 126.355 122.820 0.343 0.000 2.319 276 A HA 0.799 4.950 4.320 -0.282 0.000 0.310 276 A C 0.448 178.204 177.584 0.288 0.000 1.152 276 A CA 0.058 52.259 52.037 0.274 0.000 0.783 276 A CB 0.443 19.575 19.000 0.220 0.000 1.184 276 A HN 1.372 nan 8.150 nan 0.000 0.474 277 A N 1.765 124.701 122.820 0.194 0.000 5.308 277 A HA -0.061 4.090 4.320 -0.282 0.000 0.321 277 A C 1.920 179.559 177.584 0.091 0.000 1.849 277 A CA 2.289 54.408 52.037 0.137 0.000 0.713 277 A CB -1.701 17.398 19.000 0.164 0.000 1.360 277 A HN 2.501 nan 8.150 nan 0.000 0.384 278 A N -2.638 120.156 122.820 -0.042 0.000 2.178 278 A HA 0.503 4.654 4.320 -0.282 0.000 0.211 278 A C 0.720 178.096 177.584 -0.346 0.000 1.157 278 A CA 1.238 53.111 52.037 -0.272 0.000 0.780 278 A CB -0.144 18.534 19.000 -0.537 0.000 0.828 278 A HN 0.876 nan 8.150 nan 0.000 0.476 279 Y N -2.264 118.093 120.300 0.094 0.000 2.488 279 Y HA 0.533 4.923 4.550 -0.266 0.000 0.325 279 Y C -0.310 175.392 175.900 -0.329 0.000 1.204 279 Y CA -1.145 56.872 58.100 -0.138 0.000 1.229 279 Y CB 0.654 38.923 38.460 -0.318 0.000 1.274 279 Y HN 0.209 nan 8.280 nan 0.000 0.493 280 Y N 1.290 121.222 120.300 -0.614 0.000 2.409 280 Y HA 0.604 4.992 4.550 -0.271 0.000 0.343 280 Y C -2.031 173.376 175.900 -0.822 0.000 0.973 280 Y CA -1.632 55.948 58.100 -0.867 0.000 1.064 280 Y CB 0.888 38.826 38.460 -0.869 0.000 1.207 280 Y HN 0.537 nan 8.280 nan 0.000 0.452 281 Y N 4.159 123.821 120.300 -1.064 0.000 2.442 281 Y HA 0.655 5.039 4.550 -0.277 0.000 0.344 281 Y C -0.985 174.229 175.900 -1.144 0.000 0.976 281 Y CA -1.290 56.251 58.100 -0.931 0.000 1.040 281 Y CB 2.013 40.086 38.460 -0.645 0.000 1.228 281 Y HN 0.408 nan 8.280 nan 0.000 0.451 282 V N 3.137 122.475 119.914 -0.959 0.000 2.628 282 V HA 0.556 4.507 4.120 -0.282 0.000 0.306 282 V C -1.145 174.257 176.094 -1.152 0.000 1.045 282 V CA -1.211 60.579 62.300 -0.851 0.000 0.905 282 V CB 1.556 33.079 31.823 -0.500 0.000 0.997 282 V HN 0.666 nan 8.190 nan 0.000 0.436 283 Y N 1.939 121.736 120.300 -0.839 0.000 2.597 283 Y HA 0.515 4.864 4.550 -0.335 0.000 0.340 283 Y C 0.208 175.698 175.900 -0.684 0.000 1.097 283 Y CA -1.152 56.475 58.100 -0.787 0.000 1.037 283 Y CB 2.207 40.047 38.460 -1.032 0.000 1.305 283 Y HN 0.684 nan 8.280 nan 0.000 0.463 284 N N 0.407 119.043 118.700 -0.106 0.000 2.646 284 N HA 0.202 4.773 4.740 -0.282 0.000 0.296 284 N C -1.676 173.872 175.510 0.064 0.000 1.886 284 N CA -0.258 52.792 53.050 -0.000 0.000 0.855 284 N CB 0.614 39.079 38.487 -0.036 0.000 1.336 284 N HN 0.612 nan 8.380 nan 0.000 0.496 285 D N -0.308 120.219 120.400 0.212 0.000 2.581 285 D HA 0.312 4.782 4.640 -0.282 0.000 0.232 285 D C 0.245 176.640 176.300 0.158 0.000 1.143 285 D CA -0.460 53.608 54.000 0.114 0.000 0.881 285 D CB 1.382 42.280 40.800 0.162 0.000 1.500 285 D HN -0.084 nan 8.370 nan 0.000 0.458 286 F N 0.369 120.509 119.950 0.317 0.000 2.615 286 F HA 0.097 4.456 4.527 -0.280 0.000 0.297 286 F C 1.408 177.308 175.800 0.167 0.000 1.124 286 F CA 0.390 58.545 58.000 0.259 0.000 1.451 286 F CB 0.410 39.642 39.000 0.387 0.000 1.103 286 F HN 0.107 nan 8.300 nan 0.000 0.569 287 S N -1.019 114.862 115.700 0.303 0.000 2.656 287 S HA 0.138 4.439 4.470 -0.282 0.000 0.265 287 S C -0.369 174.203 174.600 -0.047 0.000 1.110 287 S CA -0.332 57.932 58.200 0.107 0.000 0.821 287 S CB 0.376 63.601 63.200 0.042 0.000 1.099 287 S HN 0.174 nan 8.310 nan 0.000 0.471 288 D N 0.287 120.528 120.400 -0.264 0.000 2.347 288 D HA 0.097 4.567 4.640 -0.282 0.000 0.213 288 D C 0.308 176.453 176.300 -0.258 0.000 0.985 288 D CA 0.825 54.613 54.000 -0.354 0.000 0.879 288 D CB -0.403 40.088 40.800 -0.515 0.000 0.919 288 D HN 0.497 nan 8.370 nan 0.000 0.526 289 H N -0.886 118.124 119.070 -0.101 0.000 2.479 289 H HA 0.350 4.740 4.556 -0.277 0.000 0.335 289 H C -0.723 174.638 175.328 0.056 0.000 1.142 289 H CA -0.525 55.507 56.048 -0.026 0.000 1.234 289 H CB 0.713 30.505 29.762 0.050 0.000 1.503 289 H HN -0.148 nan 8.280 nan 0.000 0.510 290 Y N 2.199 122.596 120.300 0.161 0.000 2.299 290 Y HA 0.230 4.619 4.550 -0.270 0.000 0.326 290 Y C -1.980 173.867 175.900 -0.088 0.000 1.164 290 Y CA -3.072 55.037 58.100 0.015 0.000 1.234 290 Y CB 0.331 38.743 38.460 -0.081 0.000 1.219 290 Y HN 0.554 nan 8.280 nan 0.000 0.497 291 P HA 0.266 nan 4.420 nan 0.000 0.274 291 P C -0.669 176.456 177.300 -0.293 0.000 1.231 291 P CA -0.249 62.472 63.100 -0.632 0.000 0.790 291 P CB 0.751 31.554 31.700 -1.495 0.000 0.951 292 I N -2.018 118.444 120.570 -0.180 0.000 2.509 292 I HA 0.586 4.587 4.170 -0.282 0.000 0.293 292 I C -0.617 175.450 176.117 -0.084 0.000 1.020 292 I CA -1.094 60.142 61.300 -0.106 0.000 1.088 292 I CB 2.376 40.337 38.000 -0.065 0.000 1.267 292 I HN 0.038 nan 8.210 nan 0.000 0.430 293 K N 4.365 124.742 120.400 -0.037 0.000 2.123 293 K HA 0.835 4.986 4.320 -0.282 0.000 0.259 293 K C -0.766 175.782 176.600 -0.086 0.000 0.960 293 K CA -0.833 55.466 56.287 0.020 0.000 0.872 293 K CB 2.090 34.697 32.500 0.179 0.000 1.079 293 K HN 0.843 nan 8.250 nan 0.000 0.440 294 A N 2.679 125.446 122.820 -0.087 0.000 2.374 294 A HA 0.710 4.861 4.320 -0.282 0.000 0.305 294 A C -1.635 175.886 177.584 -0.106 0.000 1.053 294 A CA -0.686 51.209 52.037 -0.237 0.000 0.726 294 A CB 0.538 19.447 19.000 -0.152 0.000 1.229 294 A HN 0.749 nan 8.150 nan 0.000 0.431 295 Y N -1.334 118.971 120.300 0.008 0.000 2.656 295 Y HA 0.687 5.068 4.550 -0.282 0.000 0.334 295 Y C -0.353 175.576 175.900 0.048 0.000 1.179 295 Y CA -1.147 56.966 58.100 0.022 0.000 1.050 295 Y CB 1.046 39.514 38.460 0.014 0.000 1.308 295 Y HN 0.339 nan 8.280 nan 0.000 0.456 296 S N 2.166 118.025 115.700 0.264 0.000 2.434 296 S HA 0.344 4.644 4.470 -0.282 0.000 0.318 296 S C -0.253 174.470 174.600 0.205 0.000 1.062 296 S CA -0.904 57.408 58.200 0.186 0.000 1.116 296 S CB 0.423 63.709 63.200 0.143 0.000 0.977 296 S HN 0.538 nan 8.310 nan 0.000 0.480 297 K N 0.000 120.537 120.400 0.228 0.000 2.780 297 K HA 0.000 4.151 4.320 -0.282 0.000 0.191 297 K CA 0.000 56.397 56.287 0.183 0.000 0.838 297 K CB 0.000 32.631 32.500 0.219 0.000 1.064 297 K HN 0.000 nan 8.250 nan 0.000 0.543