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 3fiu_1_A DATA FIRST_RESID 6 DATA SEQUENCE DFSPKEYSQK LVNWLSDSCM NYPAEGFVIG LSGGIDSAVA ASLAVKTGLP DATA SEQUENCE TTALILPSDN NQHQDMQDAL ELIEMLNIEH YTISIQPAYE AFLASTQSFT DATA SEQUENCE XXXXXXQLVI KGNAQARLRM MYLYAYAQQY NRIVIGTDNA CEWYMGYFTK DATA SEQUENCE FGDGAADILP LVNLKKSQVF ELGKYLDVPK NILDKAPSAG LWQGQTDEDE DATA SEQUENCE MGVTYQEIDD FLDGKQVSAK ALERINFWHN RSHHKRKLAL TPNF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.346 176.300 0.076 0.000 2.045 6 D CA 0.000 54.031 54.000 0.052 0.000 0.868 6 D CB 0.000 40.813 40.800 0.021 0.000 0.688 7 F N 2.663 122.569 119.950 -0.074 0.000 2.504 7 F HA 0.481 5.009 4.527 0.001 0.000 0.369 7 F C 0.022 175.774 175.800 -0.079 0.000 1.082 7 F CA 0.054 57.989 58.000 -0.107 0.000 1.216 7 F CB 0.888 39.775 39.000 -0.189 0.000 1.108 7 F HN 0.096 nan 8.300 nan 0.000 0.554 8 S N 7.569 122.795 115.700 -0.789 0.000 2.647 8 S HA 0.469 4.940 4.470 0.001 0.000 0.300 8 S C -2.125 171.847 174.600 -1.047 0.000 1.129 8 S CA -1.459 56.309 58.200 -0.721 0.000 1.029 8 S CB 1.835 64.826 63.200 -0.349 0.000 1.007 8 S HN 0.394 nan 8.310 nan 0.000 0.484 9 P HA -0.178 nan 4.420 nan 0.000 0.216 9 P C 1.367 178.151 177.300 -0.860 0.000 1.157 9 P CA 1.301 63.940 63.100 -0.769 0.000 0.880 9 P CB 0.138 31.570 31.700 -0.447 0.000 0.791 10 K N -0.026 119.807 120.400 -0.945 0.000 2.026 10 K HA -0.192 4.129 4.320 0.001 0.000 0.208 10 K C 1.990 178.368 176.600 -0.371 0.000 1.048 10 K CA 1.596 57.389 56.287 -0.822 0.000 0.929 10 K CB -0.226 32.021 32.500 -0.421 0.000 0.713 10 K HN 0.129 nan 8.250 nan 0.000 0.439 11 E N -0.691 119.328 120.200 -0.301 0.000 2.046 11 E HA -0.198 4.152 4.350 0.001 0.000 0.190 11 E C 2.022 178.540 176.600 -0.137 0.000 0.982 11 E CA 1.042 57.337 56.400 -0.174 0.000 0.800 11 E CB -0.238 29.373 29.700 -0.147 0.000 0.756 11 E HN 0.358 nan 8.360 nan 0.000 0.449 12 Y N 1.715 121.846 120.300 -0.282 0.000 2.145 12 Y HA -0.257 4.293 4.550 0.001 0.000 0.286 12 Y C 2.875 178.727 175.900 -0.080 0.000 1.145 12 Y CA 1.742 59.747 58.100 -0.159 0.000 1.148 12 Y CB -0.280 38.102 38.460 -0.130 0.000 0.981 12 Y HN -0.066 nan 8.280 nan 0.000 0.507 13 S N -0.422 115.295 115.700 0.029 0.000 2.372 13 S HA -0.349 4.121 4.470 0.001 0.000 0.227 13 S C 2.069 176.672 174.600 0.005 0.000 1.044 13 S CA 1.956 60.190 58.200 0.056 0.000 1.050 13 S CB -0.473 62.785 63.200 0.097 0.000 0.901 13 S HN 0.605 nan 8.310 nan 0.000 0.447 14 Q N 0.856 120.639 119.800 -0.028 0.000 2.119 14 Q HA 0.023 4.364 4.340 0.001 0.000 0.201 14 Q C 1.990 177.961 176.000 -0.047 0.000 0.972 14 Q CA 1.717 57.510 55.803 -0.016 0.000 0.847 14 Q CB -0.253 28.476 28.738 -0.015 0.000 0.903 14 Q HN 0.554 nan 8.270 nan 0.000 0.433 15 K N -0.707 119.617 120.400 -0.127 0.000 2.057 15 K HA -0.132 4.189 4.320 0.001 0.000 0.207 15 K C 1.823 178.348 176.600 -0.124 0.000 1.049 15 K CA 1.135 57.324 56.287 -0.164 0.000 0.931 15 K CB -0.189 32.127 32.500 -0.307 0.000 0.714 15 K HN 0.142 nan 8.250 nan 0.000 0.440 16 L N 0.672 121.779 121.223 -0.194 0.000 2.046 16 L HA -0.150 4.191 4.340 0.001 0.000 0.208 16 L C 2.082 179.020 176.870 0.114 0.000 1.077 16 L CA 1.432 56.246 54.840 -0.042 0.000 0.747 16 L CB -0.482 41.540 42.059 -0.061 0.000 0.896 16 L HN -0.047 nan 8.230 nan 0.000 0.432 17 V N 0.014 119.957 119.914 0.049 0.000 2.343 17 V HA -0.296 3.825 4.120 0.001 0.000 0.247 17 V C 2.350 178.488 176.094 0.074 0.000 1.051 17 V CA 1.745 64.073 62.300 0.047 0.000 1.036 17 V CB -0.738 31.104 31.823 0.033 0.000 0.654 17 V HN 0.489 nan 8.190 nan 0.000 0.451 18 N N -1.000 117.744 118.700 0.075 0.000 2.084 18 N HA -0.221 4.520 4.740 0.001 0.000 0.190 18 N C 1.466 177.051 175.510 0.126 0.000 1.030 18 N CA 1.833 54.932 53.050 0.081 0.000 0.849 18 N CB -0.503 38.021 38.487 0.061 0.000 1.012 18 N HN 0.721 nan 8.380 nan 0.000 0.423 19 W N 1.970 123.251 121.300 -0.031 0.000 2.355 19 W HA -0.007 4.654 4.660 0.001 0.000 0.309 19 W C 1.986 178.525 176.519 0.033 0.000 1.206 19 W CA 0.957 58.294 57.345 -0.014 0.000 1.284 19 W CB -0.517 28.911 29.460 -0.053 0.000 1.145 19 W HN -0.028 nan 8.180 nan 0.000 0.502 20 L N 0.022 121.278 121.223 0.056 0.000 2.012 20 L HA -0.292 4.049 4.340 0.001 0.000 0.210 20 L C 2.855 179.765 176.870 0.066 0.000 1.073 20 L CA 1.848 56.636 54.840 -0.087 0.000 0.748 20 L CB -1.327 40.687 42.059 -0.075 0.000 0.891 20 L HN 0.031 nan 8.230 nan 0.000 0.431 21 S N -0.346 115.411 115.700 0.095 0.000 2.353 21 S HA -0.220 4.251 4.470 0.001 0.000 0.222 21 S C 1.650 176.251 174.600 0.002 0.000 1.035 21 S CA 1.827 60.087 58.200 0.099 0.000 1.025 21 S CB -0.217 63.029 63.200 0.076 0.000 0.902 21 S HN 0.404 nan 8.310 nan 0.000 0.440 22 D N 0.799 121.177 120.400 -0.036 0.000 2.097 22 D HA -0.021 4.619 4.640 0.001 0.000 0.195 22 D C 2.315 178.545 176.300 -0.117 0.000 0.989 22 D CA 1.219 55.184 54.000 -0.058 0.000 0.827 22 D CB -0.734 40.047 40.800 -0.032 0.000 0.966 22 D HN 0.357 nan 8.370 nan 0.000 0.456 23 S N -0.162 115.380 115.700 -0.263 0.000 2.370 23 S HA -0.184 4.287 4.470 0.001 0.000 0.226 23 S C 2.180 176.711 174.600 -0.114 0.000 1.033 23 S CA 1.012 59.032 58.200 -0.300 0.000 1.011 23 S CB -0.485 62.276 63.200 -0.730 0.000 0.852 23 S HN 0.445 nan 8.310 nan 0.000 0.457 24 C N 1.923 121.147 119.300 -0.126 0.000 2.489 24 C HA 0.009 4.470 4.460 0.001 0.000 0.279 24 C C 2.654 177.577 174.990 -0.111 0.000 1.266 24 C CA 0.620 59.525 59.018 -0.188 0.000 1.707 24 C CB -1.258 26.227 27.740 -0.424 0.000 2.059 24 C HN 0.434 nan 8.230 nan 0.000 0.481 25 M N 1.352 120.900 119.600 -0.087 0.000 2.088 25 M HA -0.187 4.294 4.480 0.001 0.000 0.256 25 M C 1.602 177.892 176.300 -0.016 0.000 1.071 25 M CA 1.964 57.234 55.300 -0.049 0.000 1.097 25 M CB -2.092 30.487 32.600 -0.035 0.000 1.315 25 M HN 0.564 nan 8.290 nan 0.000 0.406 26 N N -1.468 117.225 118.700 -0.010 0.000 2.515 26 N HA -0.123 4.617 4.740 0.001 0.000 0.185 26 N C 1.487 177.008 175.510 0.018 0.000 1.109 26 N CA 0.035 53.083 53.050 -0.004 0.000 0.903 26 N CB -0.067 38.408 38.487 -0.019 0.000 0.969 26 N HN 0.242 nan 8.380 nan 0.000 0.450 27 Y N 2.472 122.720 120.300 -0.086 0.000 2.114 27 Y HA -0.050 4.501 4.550 0.001 0.000 0.284 27 Y C -1.087 174.784 175.900 -0.048 0.000 1.143 27 Y CA 0.805 58.862 58.100 -0.072 0.000 1.135 27 Y CB -0.836 37.570 38.460 -0.089 0.000 0.980 27 Y HN 0.097 nan 8.280 nan 0.000 0.499 28 P HA 0.491 nan 4.420 nan 0.000 0.286 28 P C -1.447 175.934 177.300 0.135 0.000 1.261 28 P CA -0.111 63.052 63.100 0.104 0.000 0.821 28 P CB 2.182 33.900 31.700 0.029 0.000 1.013 29 A N 1.530 124.360 122.820 0.016 0.000 2.609 29 A HA 0.396 4.716 4.320 0.001 0.000 0.291 29 A C 0.443 177.941 177.584 -0.145 0.000 1.096 29 A CA -0.547 51.440 52.037 -0.084 0.000 0.684 29 A CB 1.001 19.866 19.000 -0.225 0.000 1.282 29 A HN 0.475 nan 8.150 nan 0.000 0.412 30 E N -0.308 119.805 120.200 -0.146 0.000 2.318 30 E HA 0.351 4.702 4.350 0.001 0.000 0.193 30 E C 0.923 177.387 176.600 -0.226 0.000 0.998 30 E CA 0.817 57.137 56.400 -0.134 0.000 0.859 30 E CB 0.446 30.110 29.700 -0.061 0.000 0.812 30 E HN 0.985 nan 8.360 nan 0.000 0.492 31 G N -0.274 108.295 108.800 -0.386 0.000 2.392 31 G HA2 0.341 4.302 3.960 0.001 0.000 0.260 31 G HA3 0.341 4.302 3.960 0.001 0.000 0.260 31 G C -1.689 172.758 174.900 -0.755 0.000 1.226 31 G CA -1.004 43.735 45.100 -0.602 0.000 0.913 31 G HN 0.036 nan 8.290 nan 0.000 0.483 32 F N -0.966 118.967 119.950 -0.028 0.000 2.603 32 F HA 0.807 5.334 4.527 0.001 0.000 0.317 32 F C 0.020 175.804 175.800 -0.027 0.000 1.066 32 F CA -1.009 56.958 58.000 -0.055 0.000 0.941 32 F CB 2.534 41.493 39.000 -0.069 0.000 1.291 32 F HN 0.426 nan 8.300 nan 0.000 0.472 33 V N 3.263 123.267 119.914 0.149 0.000 2.925 33 V HA 0.745 4.866 4.120 0.001 0.000 0.311 33 V C -1.682 174.405 176.094 -0.011 0.000 1.104 33 V CA -0.766 61.547 62.300 0.021 0.000 0.954 33 V CB 2.345 34.172 31.823 0.008 0.000 1.022 33 V HN 0.723 nan 8.190 nan 0.000 0.427 34 I N 3.604 124.141 120.570 -0.055 0.000 2.692 34 I HA 0.744 4.914 4.170 0.001 0.000 0.293 34 I C 0.139 176.222 176.117 -0.056 0.000 1.200 34 I CA -0.366 60.903 61.300 -0.050 0.000 1.036 34 I CB 2.059 40.024 38.000 -0.058 0.000 1.258 34 I HN 0.807 nan 8.210 nan 0.000 0.421 35 G N 7.501 116.280 108.800 -0.035 0.000 2.355 35 G HA2 0.491 4.452 3.960 0.001 0.000 0.276 35 G HA3 0.491 4.452 3.960 0.001 0.000 0.276 35 G C -0.884 173.990 174.900 -0.043 0.000 1.198 35 G CA -0.423 44.660 45.100 -0.029 0.000 0.876 35 G HN 0.519 nan 8.290 nan 0.000 0.478 36 L N 3.032 124.223 121.223 -0.053 0.000 2.276 36 L HA 0.194 4.535 4.340 0.001 0.000 0.286 36 L C 1.427 178.260 176.870 -0.062 0.000 1.024 36 L CA -0.572 54.230 54.840 -0.064 0.000 0.826 36 L CB 1.863 43.876 42.059 -0.077 0.000 1.211 36 L HN 0.751 nan 8.230 nan 0.000 0.422 37 S N 0.542 116.205 115.700 -0.061 0.000 2.503 37 S HA 0.114 4.585 4.470 0.001 0.000 0.217 37 S C 1.341 175.902 174.600 -0.066 0.000 0.999 37 S CA 0.381 58.546 58.200 -0.058 0.000 0.914 37 S CB 0.555 63.721 63.200 -0.057 0.000 0.782 37 S HN 0.968 nan 8.310 nan 0.000 0.520 38 G N 0.441 109.198 108.800 -0.073 0.000 2.175 38 G HA2 -0.087 3.874 3.960 0.001 0.000 0.244 38 G HA3 -0.087 3.874 3.960 0.001 0.000 0.244 38 G C 0.408 175.269 174.900 -0.065 0.000 0.982 38 G CA -0.170 44.887 45.100 -0.072 0.000 0.641 38 G HN 1.042 nan 8.290 nan 0.000 0.527 39 G N -0.710 108.045 108.800 -0.075 0.000 2.547 39 G HA2 0.570 4.530 3.960 0.001 0.000 0.291 39 G HA3 0.570 4.530 3.960 0.001 0.000 0.291 39 G C 1.055 175.886 174.900 -0.115 0.000 1.211 39 G CA 0.056 45.104 45.100 -0.087 0.000 0.950 39 G HN 0.608 nan 8.290 nan 0.000 0.504 40 I N -0.457 120.012 120.570 -0.169 0.000 2.353 40 I HA -0.050 4.120 4.170 0.001 0.000 0.248 40 I C 1.963 177.922 176.117 -0.262 0.000 1.119 40 I CA 1.311 62.461 61.300 -0.249 0.000 1.417 40 I CB -0.088 37.595 38.000 -0.528 0.000 1.078 40 I HN 0.431 nan 8.210 nan 0.000 0.421 41 D N 0.018 120.259 120.400 -0.264 0.000 2.097 41 D HA -0.156 4.485 4.640 0.001 0.000 0.195 41 D C 2.426 178.639 176.300 -0.144 0.000 0.989 41 D CA 1.899 55.771 54.000 -0.214 0.000 0.827 41 D CB -0.434 40.257 40.800 -0.183 0.000 0.966 41 D HN 0.488 nan 8.370 nan 0.000 0.456 42 S N 0.800 116.427 115.700 -0.122 0.000 2.406 42 S HA 0.035 4.506 4.470 0.001 0.000 0.228 42 S C 2.175 176.718 174.600 -0.096 0.000 1.020 42 S CA 0.923 59.066 58.200 -0.095 0.000 0.965 42 S CB -0.211 62.942 63.200 -0.078 0.000 0.798 42 S HN 0.250 nan 8.310 nan 0.000 0.488 43 A N 1.928 124.686 122.820 -0.103 0.000 1.883 43 A HA 0.023 4.344 4.320 0.001 0.000 0.217 43 A C 2.425 179.958 177.584 -0.084 0.000 1.186 43 A CA 1.820 53.803 52.037 -0.091 0.000 0.624 43 A CB -1.245 17.704 19.000 -0.085 0.000 0.822 43 A HN 0.424 nan 8.150 nan 0.000 0.444 44 V N -0.129 119.730 119.914 -0.092 0.000 2.261 44 V HA -0.250 3.870 4.120 0.001 0.000 0.246 44 V C 3.091 179.147 176.094 -0.063 0.000 1.047 44 V CA 2.020 64.280 62.300 -0.066 0.000 1.015 44 V CB -1.345 30.431 31.823 -0.078 0.000 0.642 44 V HN 0.634 nan 8.190 nan 0.000 0.446 45 A N 0.040 122.811 122.820 -0.081 0.000 1.892 45 A HA -0.206 4.115 4.320 0.001 0.000 0.218 45 A C 2.432 179.942 177.584 -0.123 0.000 1.188 45 A CA 2.457 54.439 52.037 -0.092 0.000 0.631 45 A CB -0.907 18.040 19.000 -0.089 0.000 0.822 45 A HN 0.603 nan 8.150 nan 0.000 0.447 46 A N -0.597 122.158 122.820 -0.108 0.000 1.877 46 A HA -0.086 4.235 4.320 0.001 0.000 0.216 46 A C 2.454 179.976 177.584 -0.103 0.000 1.186 46 A CA 2.152 54.123 52.037 -0.110 0.000 0.620 46 A CB -0.979 17.966 19.000 -0.091 0.000 0.822 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 S N 0.061 115.712 115.700 -0.081 0.000 2.370 47 S HA -0.149 4.322 4.470 0.001 0.000 0.226 47 S C 1.834 176.398 174.600 -0.060 0.000 1.033 47 S CA 1.618 59.781 58.200 -0.063 0.000 1.011 47 S CB -0.544 62.629 63.200 -0.045 0.000 0.852 47 S HN 0.502 nan 8.310 nan 0.000 0.457 48 L N 1.182 122.366 121.223 -0.065 0.000 2.017 48 L HA -0.154 4.187 4.340 0.001 0.000 0.208 48 L C 2.846 179.628 176.870 -0.147 0.000 1.073 48 L CA 1.247 56.046 54.840 -0.068 0.000 0.745 48 L CB -0.805 41.224 42.059 -0.049 0.000 0.894 48 L HN 0.326 nan 8.230 nan 0.000 0.432 49 A N -0.158 122.505 122.820 -0.261 0.000 1.883 49 A HA -0.179 4.142 4.320 0.001 0.000 0.217 49 A C 2.353 179.843 177.584 -0.157 0.000 1.186 49 A CA 2.019 53.787 52.037 -0.449 0.000 0.624 49 A CB -0.986 17.686 19.000 -0.547 0.000 0.822 49 A HN 0.192 nan 8.150 nan 0.000 0.444 50 V N 0.415 120.278 119.914 -0.085 0.000 2.392 50 V HA -0.285 3.836 4.120 0.001 0.000 0.249 50 V C 2.384 178.475 176.094 -0.005 0.000 1.059 50 V CA 2.296 64.583 62.300 -0.021 0.000 1.051 50 V CB -0.660 31.144 31.823 -0.032 0.000 0.658 50 V HN 0.522 nan 8.190 nan 0.000 0.455 51 K N 0.281 120.670 120.400 -0.019 0.000 2.283 51 K HA -0.135 4.186 4.320 0.001 0.000 0.202 51 K C 2.161 178.773 176.600 0.021 0.000 1.048 51 K CA 1.667 57.954 56.287 0.000 0.000 0.948 51 K CB -0.419 32.083 32.500 0.004 0.000 0.742 51 K HN 0.753 nan 8.250 nan 0.000 0.458 52 T N -2.362 112.212 114.554 0.034 0.000 3.007 52 T HA -0.032 4.318 4.350 0.001 0.000 0.270 52 T C 1.578 176.326 174.700 0.081 0.000 1.107 52 T CA 1.087 63.234 62.100 0.079 0.000 1.118 52 T CB -0.255 68.720 68.868 0.177 0.000 0.889 52 T HN 0.373 nan 8.240 nan 0.000 0.506 53 G N 1.021 109.863 108.800 0.069 0.000 2.189 53 G HA2 -0.237 3.723 3.960 0.001 0.000 0.267 53 G HA3 -0.237 3.723 3.960 0.001 0.000 0.267 53 G C -0.013 174.928 174.900 0.069 0.000 0.975 53 G CA 0.402 45.536 45.100 0.056 0.000 0.644 53 G HN 0.670 nan 8.290 nan 0.000 0.537 54 L N 0.980 122.274 121.223 0.118 0.000 2.375 54 L HA 0.433 4.774 4.340 0.001 0.000 0.271 54 L C -1.655 175.281 176.870 0.110 0.000 1.107 54 L CA -2.236 52.660 54.840 0.093 0.000 0.806 54 L CB 0.607 42.709 42.059 0.071 0.000 1.146 54 L HN -0.159 nan 8.230 nan 0.000 0.447 55 P HA -0.016 nan 4.420 nan 0.000 0.261 55 P C -0.955 176.415 177.300 0.116 0.000 1.173 55 P CA 0.465 63.602 63.100 0.062 0.000 0.760 55 P CB 0.373 32.095 31.700 0.036 0.000 0.783 56 T N 2.498 117.119 114.554 0.112 0.000 3.011 56 T HA 0.432 4.782 4.350 0.001 0.000 0.303 56 T C -0.580 174.145 174.700 0.041 0.000 0.997 56 T CA -0.432 61.749 62.100 0.136 0.000 1.007 56 T CB 1.131 70.071 68.868 0.120 0.000 1.017 56 T HN 0.129 nan 8.240 nan 0.000 0.443 57 T N 2.501 117.052 114.554 -0.005 0.000 2.863 57 T HA 0.763 5.114 4.350 0.001 0.000 0.285 57 T C -0.451 174.156 174.700 -0.156 0.000 1.009 57 T CA -0.617 61.404 62.100 -0.130 0.000 0.989 57 T CB 1.601 70.260 68.868 -0.349 0.000 1.004 57 T HN 0.751 nan 8.240 nan 0.000 0.455 58 A N 3.225 125.973 122.820 -0.121 0.000 2.317 58 A HA 0.813 5.134 4.320 0.001 0.000 0.327 58 A C -0.677 176.860 177.584 -0.078 0.000 1.178 58 A CA -0.701 51.279 52.037 -0.095 0.000 0.817 58 A CB 0.469 19.427 19.000 -0.071 0.000 1.189 58 A HN 0.817 nan 8.150 nan 0.000 0.489 59 L N 3.183 124.359 121.223 -0.078 0.000 2.296 59 L HA 0.488 4.828 4.340 0.001 0.000 0.286 59 L C -0.680 176.166 176.870 -0.041 0.000 1.023 59 L CA -0.302 54.513 54.840 -0.041 0.000 0.812 59 L CB 1.411 43.439 42.059 -0.051 0.000 1.223 59 L HN 0.576 nan 8.230 nan 0.000 0.421 60 I N 4.922 125.475 120.570 -0.029 0.000 2.336 60 I HA 0.291 4.461 4.170 0.001 0.000 0.292 60 I C -0.216 175.858 176.117 -0.073 0.000 0.991 60 I CA -0.287 60.986 61.300 -0.045 0.000 1.227 60 I CB 1.410 39.390 38.000 -0.033 0.000 1.366 60 I HN 0.483 nan 8.210 nan 0.000 0.466 61 L N 8.352 129.525 121.223 -0.083 0.000 2.678 61 L HA 0.345 4.686 4.340 0.001 0.000 0.250 61 L C -2.396 174.430 176.870 -0.073 0.000 1.455 61 L CA -1.525 53.236 54.840 -0.131 0.000 0.823 61 L CB 0.588 42.554 42.059 -0.155 0.000 1.107 61 L HN 0.338 nan 8.230 nan 0.000 0.514 62 P HA 0.154 nan 4.420 nan 0.000 0.275 62 P C -0.189 177.111 177.300 0.000 0.000 1.228 62 P CA 0.052 63.144 63.100 -0.014 0.000 0.786 62 P CB 1.596 33.300 31.700 0.007 0.000 0.927 63 S N 0.537 116.240 115.700 0.005 0.000 2.747 63 S HA 0.315 4.786 4.470 0.001 0.000 0.300 63 S C 0.722 175.344 174.600 0.037 0.000 1.121 63 S CA -0.516 57.694 58.200 0.017 0.000 0.995 63 S CB 0.581 63.756 63.200 -0.041 0.000 1.113 63 S HN 0.239 nan 8.310 nan 0.000 0.547 64 D N 0.731 121.165 120.400 0.057 0.000 2.309 64 D HA -0.043 4.598 4.640 0.001 0.000 0.212 64 D C 1.323 177.663 176.300 0.066 0.000 0.968 64 D CA 0.798 54.839 54.000 0.068 0.000 0.882 64 D CB -0.423 40.426 40.800 0.083 0.000 0.918 64 D HN 0.534 nan 8.370 nan 0.000 0.503 65 N N 0.755 119.488 118.700 0.055 0.000 2.396 65 N HA -0.058 4.682 4.740 0.001 0.000 0.180 65 N C 0.462 176.013 175.510 0.068 0.000 1.028 65 N CA 0.382 53.478 53.050 0.076 0.000 0.893 65 N CB 0.072 38.603 38.487 0.073 0.000 0.967 65 N HN 0.238 nan 8.380 nan 0.000 0.440 66 N N 2.052 120.778 118.700 0.044 0.000 2.482 66 N HA 0.046 4.787 4.740 0.001 0.000 0.260 66 N C 0.065 175.606 175.510 0.051 0.000 1.236 66 N CA 0.199 53.267 53.050 0.030 0.000 0.938 66 N CB 0.765 39.260 38.487 0.013 0.000 1.128 66 N HN 0.062 nan 8.380 nan 0.000 0.448 67 Q N 1.011 120.834 119.800 0.038 0.000 2.267 67 Q HA 0.027 4.368 4.340 0.001 0.000 0.255 67 Q C 0.745 176.787 176.000 0.070 0.000 0.923 67 Q CA -0.196 55.643 55.803 0.060 0.000 0.925 67 Q CB 0.831 29.592 28.738 0.038 0.000 1.195 67 Q HN 0.628 nan 8.270 nan 0.000 0.417 68 H N 2.399 121.475 119.070 0.009 0.000 2.426 68 H HA -0.213 4.344 4.556 0.001 0.000 0.298 68 H C 1.609 176.935 175.328 -0.003 0.000 1.107 68 H CA 2.304 58.354 56.048 0.004 0.000 1.298 68 H CB 0.580 30.348 29.762 0.009 0.000 1.377 68 H HN 0.494 nan 8.280 nan 0.000 0.519 69 Q N 0.322 120.102 119.800 -0.034 0.000 2.170 69 Q HA -0.116 4.225 4.340 0.001 0.000 0.203 69 Q C 1.371 177.306 176.000 -0.109 0.000 0.976 69 Q CA 1.865 57.620 55.803 -0.080 0.000 0.858 69 Q CB -0.139 28.591 28.738 -0.014 0.000 0.907 69 Q HN 0.571 nan 8.270 nan 0.000 0.433 70 D N -0.666 119.683 120.400 -0.085 0.000 2.149 70 D HA -0.125 4.516 4.640 0.001 0.000 0.201 70 D C 1.715 177.951 176.300 -0.107 0.000 0.972 70 D CA 0.952 54.905 54.000 -0.079 0.000 0.835 70 D CB -0.236 40.532 40.800 -0.054 0.000 0.966 70 D HN 0.365 nan 8.370 nan 0.000 0.476 71 M N 0.439 119.956 119.600 -0.139 0.000 2.117 71 M HA -0.200 4.281 4.480 0.001 0.000 0.262 71 M C 1.797 177.982 176.300 -0.193 0.000 1.065 71 M CA 1.329 56.536 55.300 -0.155 0.000 1.114 71 M CB 0.141 32.646 32.600 -0.158 0.000 1.361 71 M HN -0.164 nan 8.290 nan 0.000 0.408 72 Q N 0.584 120.219 119.800 -0.275 0.000 2.084 72 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 72 Q C 1.625 177.540 176.000 -0.142 0.000 0.978 72 Q CA 1.631 57.301 55.803 -0.223 0.000 0.844 72 Q CB -0.684 27.908 28.738 -0.244 0.000 0.898 72 Q HN 0.591 nan 8.270 nan 0.000 0.426 73 D N 0.417 120.745 120.400 -0.121 0.000 2.117 73 D HA -0.078 4.562 4.640 0.001 0.000 0.198 73 D C 1.750 177.991 176.300 -0.099 0.000 0.982 73 D CA 1.366 55.311 54.000 -0.092 0.000 0.828 73 D CB -0.144 40.613 40.800 -0.072 0.000 0.967 73 D HN 0.226 nan 8.370 nan 0.000 0.464 74 A N 0.730 123.487 122.820 -0.106 0.000 1.877 74 A HA -0.138 4.183 4.320 0.001 0.000 0.216 74 A C 2.387 179.887 177.584 -0.141 0.000 1.186 74 A CA 0.944 52.914 52.037 -0.111 0.000 0.620 74 A CB -0.843 18.096 19.000 -0.101 0.000 0.822 74 A HN 0.209 nan 8.150 nan 0.000 0.443 75 L N -0.893 120.240 121.223 -0.150 0.000 2.046 75 L HA -0.229 4.111 4.340 0.001 0.000 0.208 75 L C 2.697 179.460 176.870 -0.179 0.000 1.077 75 L CA 1.904 56.632 54.840 -0.188 0.000 0.747 75 L CB -0.439 41.531 42.059 -0.148 0.000 0.896 75 L HN 0.628 nan 8.230 nan 0.000 0.432 76 E N 0.238 120.359 120.200 -0.132 0.000 2.058 76 E HA -0.303 4.047 4.350 0.001 0.000 0.194 76 E C 2.219 178.751 176.600 -0.114 0.000 0.997 76 E CA 1.530 57.864 56.400 -0.109 0.000 0.801 76 E CB -0.090 29.559 29.700 -0.084 0.000 0.746 76 E HN 0.279 nan 8.360 nan 0.000 0.450 77 L N 1.025 122.180 121.223 -0.114 0.000 2.012 77 L HA -0.181 4.160 4.340 0.001 0.000 0.210 77 L C 2.199 178.989 176.870 -0.133 0.000 1.073 77 L CA 1.619 56.394 54.840 -0.109 0.000 0.748 77 L CB -0.406 41.594 42.059 -0.098 0.000 0.891 77 L HN 0.269 nan 8.230 nan 0.000 0.431 78 I N -0.498 119.961 120.570 -0.184 0.000 2.163 78 I HA -0.349 3.821 4.170 0.001 0.000 0.243 78 I C 2.410 178.392 176.117 -0.226 0.000 1.085 78 I CA 1.693 62.845 61.300 -0.247 0.000 1.347 78 I CB -0.330 37.408 38.000 -0.437 0.000 1.044 78 I HN 0.367 nan 8.210 nan 0.000 0.408 79 E N 0.258 120.329 120.200 -0.216 0.000 2.085 79 E HA -0.301 4.049 4.350 0.001 0.000 0.194 79 E C 2.200 178.739 176.600 -0.101 0.000 0.994 79 E CA 1.658 57.969 56.400 -0.147 0.000 0.801 79 E CB -0.195 29.432 29.700 -0.121 0.000 0.743 79 E HN 0.460 nan 8.360 nan 0.000 0.453 80 M N 0.232 119.775 119.600 -0.095 0.000 2.159 80 M HA -0.158 4.323 4.480 0.001 0.000 0.263 80 M C 1.376 177.635 176.300 -0.069 0.000 1.063 80 M CA 1.223 56.479 55.300 -0.074 0.000 1.110 80 M CB 0.203 32.760 32.600 -0.072 0.000 1.374 80 M HN 0.111 nan 8.290 nan 0.000 0.411 81 L N 0.849 122.025 121.223 -0.078 0.000 2.418 81 L HA 0.073 4.414 4.340 0.001 0.000 0.218 81 L C 0.548 177.386 176.870 -0.054 0.000 1.125 81 L CA 0.890 55.690 54.840 -0.065 0.000 0.835 81 L CB -0.936 41.079 42.059 -0.073 0.000 0.953 81 L HN 0.432 nan 8.230 nan 0.000 0.454 82 N N 0.980 119.643 118.700 -0.061 0.000 2.756 82 N HA -0.205 4.535 4.740 0.001 0.000 0.248 82 N C -0.115 175.380 175.510 -0.024 0.000 1.062 82 N CA 0.924 53.950 53.050 -0.040 0.000 0.696 82 N CB -1.353 37.117 38.487 -0.028 0.000 0.946 82 N HN 0.459 nan 8.380 nan 0.000 0.548 83 I N -2.694 117.858 120.570 -0.029 0.000 2.607 83 I HA 0.427 4.598 4.170 0.001 0.000 0.305 83 I C 0.798 176.948 176.117 0.054 0.000 0.995 83 I CA -0.959 60.338 61.300 -0.005 0.000 1.148 83 I CB 1.601 39.586 38.000 -0.025 0.000 1.323 83 I HN -0.060 nan 8.210 nan 0.000 0.461 84 E N 4.892 125.090 120.200 -0.003 0.000 2.502 84 E HA -0.028 4.323 4.350 0.001 0.000 0.261 84 E C -1.066 175.455 176.600 -0.130 0.000 0.974 84 E CA 0.513 56.851 56.400 -0.102 0.000 0.936 84 E CB 0.320 29.965 29.700 -0.091 0.000 0.926 84 E HN 0.807 nan 8.360 nan 0.000 0.459 85 H N 2.018 120.781 119.070 -0.510 0.000 3.042 85 H HA 0.313 4.870 4.556 0.001 0.000 0.346 85 H C -1.716 173.101 175.328 -0.852 0.000 1.294 85 H CA -0.880 54.879 56.048 -0.482 0.000 1.141 85 H CB 0.346 29.943 29.762 -0.275 0.000 1.872 85 H HN 0.427 nan 8.280 nan 0.000 0.541 86 Y N -0.180 120.052 120.300 -0.112 0.000 2.457 86 Y HA 0.408 4.958 4.550 0.001 0.000 0.343 86 Y C -0.238 175.638 175.900 -0.039 0.000 0.994 86 Y CA -0.738 57.297 58.100 -0.108 0.000 1.031 86 Y CB 2.719 41.122 38.460 -0.095 0.000 1.246 86 Y HN 0.624 nan 8.280 nan 0.000 0.449 87 T N 4.957 119.575 114.554 0.106 0.000 2.756 87 T HA 0.649 4.999 4.350 0.001 0.000 0.290 87 T C -0.515 174.202 174.700 0.028 0.000 0.985 87 T CA -0.341 61.790 62.100 0.051 0.000 0.955 87 T CB -0.076 68.822 68.868 0.050 0.000 0.930 87 T HN 0.374 nan 8.240 nan 0.000 0.451 88 I N 2.204 122.748 120.570 -0.044 0.000 2.478 88 I HA 0.309 4.479 4.170 0.001 0.000 0.287 88 I C 0.398 176.441 176.117 -0.124 0.000 1.042 88 I CA -0.799 60.446 61.300 -0.090 0.000 1.067 88 I CB 2.011 39.898 38.000 -0.189 0.000 1.233 88 I HN 0.482 nan 8.210 nan 0.000 0.431 89 S N 5.729 121.406 115.700 -0.038 0.000 2.533 89 S HA 0.233 4.704 4.470 0.001 0.000 0.282 89 S C 1.079 175.680 174.600 0.000 0.000 1.304 89 S CA -0.437 57.758 58.200 -0.007 0.000 1.063 89 S CB 0.373 63.597 63.200 0.041 0.000 0.881 89 S HN 0.596 nan 8.310 nan 0.000 0.493 90 I N 2.816 123.397 120.570 0.019 0.000 3.793 90 I HA 0.214 4.385 4.170 0.001 0.000 0.315 90 I C 1.806 178.051 176.117 0.213 0.000 1.275 90 I CA 0.123 61.503 61.300 0.133 0.000 1.214 90 I CB -0.127 37.962 38.000 0.149 0.000 1.018 90 I HN 0.554 nan 8.210 nan 0.000 0.439 91 Q N 2.472 122.372 119.800 0.166 0.000 2.050 91 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 91 Q C -0.518 175.613 176.000 0.217 0.000 0.980 91 Q CA 2.361 58.290 55.803 0.211 0.000 0.840 91 Q CB -1.273 27.556 28.738 0.153 0.000 0.898 91 Q HN 0.357 nan 8.270 nan 0.000 0.424 92 P HA -0.162 nan 4.420 nan 0.000 0.215 92 P C 0.684 178.075 177.300 0.152 0.000 1.157 92 P CA 2.194 65.377 63.100 0.138 0.000 0.868 92 P CB -0.323 31.449 31.700 0.120 0.000 0.788 93 A N -1.472 121.465 122.820 0.195 0.000 1.902 93 A HA -0.232 4.089 4.320 0.001 0.000 0.217 93 A C 2.339 180.056 177.584 0.221 0.000 1.181 93 A CA 1.585 53.739 52.037 0.196 0.000 0.623 93 A CB -1.934 17.202 19.000 0.226 0.000 0.818 93 A HN 0.211 nan 8.150 nan 0.000 0.443 94 Y N 0.637 121.040 120.300 0.173 0.000 2.181 94 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 94 Y C 2.274 178.300 175.900 0.211 0.000 1.146 94 Y CA 2.247 60.465 58.100 0.197 0.000 1.164 94 Y CB -0.186 38.371 38.460 0.162 0.000 0.982 94 Y HN 0.449 nan 8.280 nan 0.000 0.515 95 E N 0.121 120.304 120.200 -0.028 0.000 2.077 95 E HA -0.210 4.141 4.350 0.001 0.000 0.193 95 E C 2.343 178.882 176.600 -0.102 0.000 0.989 95 E CA 0.964 57.300 56.400 -0.106 0.000 0.800 95 E CB -0.300 29.421 29.700 0.034 0.000 0.746 95 E HN 0.608 nan 8.360 nan 0.000 0.452 96 A N 0.873 123.687 122.820 -0.010 0.000 1.902 96 A HA -0.188 4.132 4.320 0.001 0.000 0.217 96 A C 1.973 179.547 177.584 -0.018 0.000 1.181 96 A CA 1.102 53.138 52.037 -0.001 0.000 0.623 96 A CB -0.688 18.342 19.000 0.049 0.000 0.818 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 F N 0.258 120.132 119.950 -0.127 0.000 2.075 97 F HA -0.139 4.388 4.527 0.001 0.000 0.297 97 F C 1.891 177.572 175.800 -0.198 0.000 1.113 97 F CA 1.854 59.782 58.000 -0.119 0.000 1.218 97 F CB -0.442 38.522 39.000 -0.061 0.000 0.984 97 F HN 0.202 nan 8.300 nan 0.000 0.472 98 L N 1.092 122.100 121.223 -0.359 0.000 1.989 98 L HA -0.085 4.256 4.340 0.001 0.000 0.211 98 L C 2.516 179.159 176.870 -0.378 0.000 1.071 98 L CA 2.238 56.810 54.840 -0.448 0.000 0.749 98 L CB -1.520 40.213 42.059 -0.545 0.000 0.890 98 L HN 0.208 nan 8.230 nan 0.000 0.431 99 A N -0.678 121.977 122.820 -0.276 0.000 1.892 99 A HA -0.298 4.022 4.320 0.001 0.000 0.218 99 A C 2.471 179.899 177.584 -0.260 0.000 1.188 99 A CA 2.583 54.493 52.037 -0.211 0.000 0.631 99 A CB -1.370 17.549 19.000 -0.135 0.000 0.822 99 A HN 0.716 nan 8.150 nan 0.000 0.447 100 S N -0.442 115.080 115.700 -0.296 0.000 2.474 100 S HA -0.114 4.356 4.470 0.001 0.000 0.235 100 S C 1.621 175.964 174.600 -0.428 0.000 0.997 100 S CA 1.706 59.729 58.200 -0.295 0.000 0.949 100 S CB -1.189 61.875 63.200 -0.226 0.000 0.766 100 S HN 0.859 nan 8.310 nan 0.000 0.517 101 T N -1.676 112.501 114.554 -0.628 0.000 3.148 101 T HA 0.118 4.469 4.350 0.001 0.000 0.253 101 T C 1.557 175.704 174.700 -0.922 0.000 1.134 101 T CA 0.652 62.166 62.100 -0.976 0.000 1.051 101 T CB -0.232 68.038 68.868 -0.997 0.000 0.959 101 T HN 0.374 nan 8.240 nan 0.000 0.525 102 Q N 3.286 122.781 119.800 -0.507 0.000 2.118 102 Q HA -0.232 4.109 4.340 0.001 0.000 0.211 102 Q C 2.289 178.111 176.000 -0.296 0.000 0.998 102 Q CA 2.854 58.459 55.803 -0.330 0.000 0.872 102 Q CB -1.019 27.594 28.738 -0.207 0.000 0.925 102 Q HN 0.739 nan 8.270 nan 0.000 0.414 103 S N -0.618 114.916 115.700 -0.276 0.000 2.419 103 S HA -0.145 4.326 4.470 0.001 0.000 0.235 103 S C 1.416 176.001 174.600 -0.025 0.000 1.019 103 S CA 1.183 59.314 58.200 -0.115 0.000 0.982 103 S CB -0.716 62.463 63.200 -0.035 0.000 0.789 103 S HN 0.625 nan 8.310 nan 0.000 0.490 104 F N -0.145 119.778 119.950 -0.045 0.000 2.706 104 F HA 0.602 5.130 4.527 0.002 0.000 0.313 104 F C 0.429 176.214 175.800 -0.025 0.000 1.096 104 F CA -0.862 57.120 58.000 -0.032 0.000 1.219 104 F CB -0.336 38.647 39.000 -0.028 0.000 1.051 104 F HN -0.047 nan 8.300 nan 0.000 0.568 113 L N 0.794 122.080 121.223 0.106 0.000 2.093 113 L HA -0.001 4.340 4.340 0.001 0.000 0.208 113 L C 1.759 178.729 176.870 0.166 0.000 1.085 113 L CA 1.669 56.595 54.840 0.144 0.000 0.755 113 L CB -0.742 41.405 42.059 0.146 0.000 0.904 113 L HN 0.194 nan 8.230 nan 0.000 0.435 114 V N -0.242 119.755 119.914 0.138 0.000 2.427 114 V HA -0.279 3.842 4.120 0.001 0.000 0.248 114 V C 2.512 178.682 176.094 0.126 0.000 1.051 114 V CA 1.497 63.870 62.300 0.121 0.000 1.048 114 V CB -0.355 31.507 31.823 0.065 0.000 0.666 114 V HN 0.288 nan 8.190 nan 0.000 0.456 115 I N 0.112 120.765 120.570 0.137 0.000 2.202 115 I HA -0.245 3.926 4.170 0.001 0.000 0.242 115 I C 2.594 178.849 176.117 0.231 0.000 1.091 115 I CA 1.858 63.264 61.300 0.176 0.000 1.368 115 I CB -0.434 37.674 38.000 0.180 0.000 1.058 115 I HN 0.273 nan 8.210 nan 0.000 0.410 116 K N 1.305 121.845 120.400 0.233 0.000 2.020 116 K HA -0.201 4.120 4.320 0.001 0.000 0.212 116 K C 2.150 178.823 176.600 0.122 0.000 1.050 116 K CA 1.954 58.391 56.287 0.249 0.000 0.929 116 K CB -0.563 32.057 32.500 0.199 0.000 0.714 116 K HN 0.364 nan 8.250 nan 0.000 0.443 117 G N 0.887 109.757 108.800 0.117 0.000 2.440 117 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 117 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 117 G C 1.323 176.287 174.900 0.105 0.000 1.154 117 G CA 0.942 46.099 45.100 0.096 0.000 0.767 117 G HN 0.329 nan 8.290 nan 0.000 0.552 118 N N 1.149 119.928 118.700 0.132 0.000 2.142 118 N HA -0.025 4.716 4.740 0.001 0.000 0.186 118 N C 2.499 178.089 175.510 0.134 0.000 1.023 118 N CA 1.211 54.342 53.050 0.133 0.000 0.852 118 N CB -0.545 38.020 38.487 0.130 0.000 0.998 118 N HN 0.304 nan 8.380 nan 0.000 0.424 119 A N 1.246 124.169 122.820 0.171 0.000 1.902 119 A HA -0.178 4.143 4.320 0.001 0.000 0.217 119 A C 2.130 179.771 177.584 0.096 0.000 1.181 119 A CA 1.337 53.458 52.037 0.141 0.000 0.623 119 A CB -0.583 18.640 19.000 0.371 0.000 0.818 119 A HN 0.352 nan 8.150 nan 0.000 0.443 120 Q N -0.712 119.131 119.800 0.071 0.000 2.119 120 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 120 Q C 2.386 178.430 176.000 0.073 0.000 0.972 120 Q CA 1.240 57.056 55.803 0.021 0.000 0.847 120 Q CB -0.373 28.294 28.738 -0.118 0.000 0.903 120 Q HN 0.687 nan 8.270 nan 0.000 0.433 121 A N 1.284 124.155 122.820 0.086 0.000 1.930 121 A HA -0.175 4.146 4.320 0.001 0.000 0.217 121 A C 1.983 179.648 177.584 0.135 0.000 1.175 121 A CA 1.171 53.278 52.037 0.116 0.000 0.627 121 A CB -0.276 18.806 19.000 0.136 0.000 0.815 121 A HN 0.196 nan 8.150 nan 0.000 0.443 122 R N -0.692 119.877 120.500 0.114 0.000 2.090 122 R HA 0.105 4.445 4.340 0.001 0.000 0.228 122 R C 1.990 178.337 176.300 0.077 0.000 1.110 122 R CA 0.956 57.118 56.100 0.104 0.000 0.973 122 R CB -0.423 29.914 30.300 0.062 0.000 0.869 122 R HN 0.469 nan 8.270 nan 0.000 0.440 123 L N 0.497 121.760 121.223 0.066 0.000 2.042 123 L HA -0.219 4.121 4.340 0.001 0.000 0.210 123 L C 2.578 179.605 176.870 0.261 0.000 1.076 123 L CA 1.546 56.453 54.840 0.111 0.000 0.749 123 L CB -0.353 41.818 42.059 0.186 0.000 0.893 123 L HN 0.186 nan 8.230 nan 0.000 0.432 124 R N -0.803 119.858 120.500 0.268 0.000 2.091 124 R HA -0.205 4.135 4.340 0.001 0.000 0.238 124 R C 2.267 178.731 176.300 0.274 0.000 1.136 124 R CA 1.399 57.676 56.100 0.295 0.000 0.959 124 R CB -0.419 29.981 30.300 0.167 0.000 0.856 124 R HN 0.344 nan 8.270 nan 0.000 0.437 125 M N 0.694 120.434 119.600 0.234 0.000 2.106 125 M HA -0.212 4.268 4.480 0.001 0.000 0.259 125 M C 1.976 178.467 176.300 0.319 0.000 1.068 125 M CA 1.843 57.319 55.300 0.293 0.000 1.100 125 M CB -0.272 32.488 32.600 0.265 0.000 1.351 125 M HN 0.208 nan 8.290 nan 0.000 0.404 126 M N -1.095 118.609 119.600 0.173 0.000 2.086 126 M HA -0.244 4.236 4.480 0.001 0.000 0.261 126 M C 2.078 178.407 176.300 0.048 0.000 1.067 126 M CA 1.787 57.123 55.300 0.061 0.000 1.116 126 M CB -0.770 31.762 32.600 -0.114 0.000 1.348 126 M HN 0.174 nan 8.290 nan 0.000 0.407 127 Y N 0.777 121.152 120.300 0.126 0.000 2.097 127 Y HA -0.252 4.298 4.550 0.001 0.000 0.282 127 Y C 2.227 178.201 175.900 0.122 0.000 1.152 127 Y CA 1.679 59.845 58.100 0.110 0.000 1.136 127 Y CB -0.858 37.651 38.460 0.081 0.000 0.975 127 Y HN 0.133 nan 8.280 nan 0.000 0.498 128 L N -1.796 119.584 121.223 0.262 0.000 2.013 128 L HA -0.300 4.040 4.340 0.001 0.000 0.212 128 L C 2.158 179.033 176.870 0.008 0.000 1.073 128 L CA 1.673 56.574 54.840 0.101 0.000 0.753 128 L CB -0.828 41.235 42.059 0.007 0.000 0.890 128 L HN 0.242 nan 8.230 nan 0.000 0.432 129 Y N -0.572 119.810 120.300 0.138 0.000 2.293 129 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 129 Y C 2.576 178.532 175.900 0.092 0.000 1.137 129 Y CA 0.990 59.152 58.100 0.103 0.000 1.202 129 Y CB -0.457 38.044 38.460 0.069 0.000 0.990 129 Y HN 0.134 nan 8.280 nan 0.000 0.537 130 A N -0.580 122.360 122.820 0.201 0.000 1.877 130 A HA -0.276 4.045 4.320 0.001 0.000 0.216 130 A C 2.020 179.689 177.584 0.142 0.000 1.186 130 A CA 1.806 53.920 52.037 0.128 0.000 0.620 130 A CB -1.330 17.718 19.000 0.080 0.000 0.822 130 A HN 0.593 nan 8.150 nan 0.000 0.443 131 Y N 0.453 120.812 120.300 0.099 0.000 2.114 131 Y HA -0.095 4.456 4.550 0.001 0.000 0.284 131 Y C 2.729 178.723 175.900 0.157 0.000 1.143 131 Y CA 1.525 59.710 58.100 0.143 0.000 1.135 131 Y CB -0.502 38.008 38.460 0.084 0.000 0.980 131 Y HN 0.318 nan 8.280 nan 0.000 0.499 132 A N 0.014 122.962 122.820 0.215 0.000 1.908 132 A HA -0.316 4.005 4.320 0.001 0.000 0.218 132 A C 2.236 179.834 177.584 0.023 0.000 1.181 132 A CA 2.123 54.217 52.037 0.095 0.000 0.627 132 A CB -0.991 17.973 19.000 -0.061 0.000 0.818 132 A HN 0.681 nan 8.150 nan 0.000 0.445 133 Q N -1.073 118.750 119.800 0.038 0.000 2.123 133 Q HA -0.211 4.130 4.340 0.001 0.000 0.199 133 Q C 2.248 178.195 176.000 -0.087 0.000 0.966 133 Q CA 1.556 57.364 55.803 0.009 0.000 0.845 133 Q CB -0.125 28.641 28.738 0.047 0.000 0.907 133 Q HN 0.821 nan 8.270 nan 0.000 0.439 134 Q N -0.909 118.797 119.800 -0.156 0.000 2.167 134 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 134 Q C 0.231 175.872 176.000 -0.599 0.000 0.970 134 Q CA 1.267 56.845 55.803 -0.374 0.000 0.855 134 Q CB 0.213 28.687 28.738 -0.440 0.000 0.911 134 Q HN 0.491 nan 8.270 nan 0.000 0.438 135 Y N 0.184 120.292 120.300 -0.319 0.000 2.660 135 Y HA 0.270 4.820 4.550 0.001 0.000 0.254 135 Y C -0.436 175.370 175.900 -0.156 0.000 1.176 135 Y CA -0.649 57.282 58.100 -0.281 0.000 1.195 135 Y CB 0.628 38.805 38.460 -0.471 0.000 1.190 135 Y HN 0.077 nan 8.280 nan 0.000 0.535 136 N N 1.679 120.358 118.700 -0.036 0.000 2.705 136 N HA -0.194 4.547 4.740 0.001 0.000 0.255 136 N C -0.734 174.751 175.510 -0.042 0.000 1.008 136 N CA 0.619 53.651 53.050 -0.028 0.000 0.742 136 N CB -0.683 37.785 38.487 -0.032 0.000 0.906 136 N HN 0.314 nan 8.380 nan 0.000 0.541 137 R N 0.464 120.944 120.500 -0.032 0.000 2.828 137 R HA 0.645 4.985 4.340 0.001 0.000 0.264 137 R C 1.041 177.235 176.300 -0.176 0.000 1.022 137 R CA -0.801 55.246 56.100 -0.089 0.000 1.021 137 R CB 1.200 31.534 30.300 0.055 0.000 1.163 137 R HN 0.366 nan 8.270 nan 0.000 0.494 138 I N -2.174 118.221 120.570 -0.291 0.000 2.607 138 I HA 0.466 4.637 4.170 0.001 0.000 0.305 138 I C -0.135 175.888 176.117 -0.156 0.000 0.995 138 I CA -1.245 59.856 61.300 -0.332 0.000 1.148 138 I CB 1.778 39.402 38.000 -0.627 0.000 1.323 138 I HN -0.035 nan 8.210 nan 0.000 0.461 139 V N 6.159 125.949 119.914 -0.205 0.000 2.385 139 V HA 0.305 4.426 4.120 0.001 0.000 0.269 139 V C 0.406 176.475 176.094 -0.042 0.000 1.043 139 V CA -0.293 61.896 62.300 -0.184 0.000 0.906 139 V CB 0.893 32.431 31.823 -0.476 0.000 0.995 139 V HN 0.509 nan 8.190 nan 0.000 0.467 140 I N 4.803 125.374 120.570 0.002 0.000 2.379 140 I HA 0.339 4.510 4.170 0.001 0.000 0.290 140 I C 1.145 177.260 176.117 -0.003 0.000 1.063 140 I CA 0.315 61.617 61.300 0.004 0.000 1.351 140 I CB 0.865 38.838 38.000 -0.045 0.000 1.410 140 I HN 0.704 nan 8.210 nan 0.000 0.505 141 G N 2.988 111.795 108.800 0.012 0.000 2.420 141 G HA2 0.370 4.330 3.960 0.001 0.000 0.284 141 G HA3 0.370 4.330 3.960 0.001 0.000 0.284 141 G C 0.715 175.600 174.900 -0.026 0.000 1.177 141 G CA -0.322 44.781 45.100 0.005 0.000 0.841 141 G HN 0.695 nan 8.290 nan 0.000 0.527 142 T N -1.258 113.279 114.554 -0.027 0.000 3.054 142 T HA 0.132 4.483 4.350 0.001 0.000 0.255 142 T C 0.162 174.833 174.700 -0.048 0.000 1.035 142 T CA -0.261 61.811 62.100 -0.047 0.000 0.941 142 T CB -0.136 68.701 68.868 -0.053 0.000 1.026 142 T HN 0.397 nan 8.240 nan 0.000 0.533 143 D N 4.009 124.388 120.400 -0.035 0.000 2.531 143 D HA 0.226 4.867 4.640 0.001 0.000 0.239 143 D C 0.440 176.732 176.300 -0.013 0.000 1.144 143 D CA 0.334 54.345 54.000 0.018 0.000 0.869 143 D CB 0.309 41.131 40.800 0.037 0.000 1.160 143 D HN 0.677 nan 8.370 nan 0.000 0.484 144 N N 0.607 119.326 118.700 0.032 0.000 2.530 144 N HA 0.481 5.221 4.740 0.001 0.000 0.283 144 N C 0.590 176.166 175.510 0.111 0.000 1.238 144 N CA -0.789 52.259 53.050 -0.003 0.000 0.971 144 N CB 0.564 39.004 38.487 -0.078 0.000 1.195 144 N HN 0.230 nan 8.380 nan 0.000 0.583 145 A N -0.454 122.410 122.820 0.074 0.000 1.972 145 A HA -0.113 4.207 4.320 0.001 0.000 0.219 145 A C 1.946 179.705 177.584 0.292 0.000 1.169 145 A CA 1.291 53.432 52.037 0.173 0.000 0.635 145 A CB -1.346 17.697 19.000 0.071 0.000 0.810 145 A HN 0.782 nan 8.150 nan 0.000 0.446 146 C N -0.620 118.825 119.300 0.243 0.000 2.473 146 C HA -0.085 4.376 4.460 0.001 0.000 0.279 146 C C 2.604 177.830 174.990 0.392 0.000 1.250 146 C CA 1.041 60.251 59.018 0.319 0.000 1.713 146 C CB -1.404 26.568 27.740 0.388 0.000 2.066 146 C HN 0.709 nan 8.230 nan 0.000 0.474 147 E N -0.385 120.048 120.200 0.389 0.000 2.058 147 E HA -0.262 4.088 4.350 0.001 0.000 0.194 147 E C 2.094 179.054 176.600 0.599 0.000 0.997 147 E CA 1.491 58.164 56.400 0.455 0.000 0.801 147 E CB -0.301 29.624 29.700 0.376 0.000 0.746 147 E HN 0.795 nan 8.360 nan 0.000 0.450 148 W N 0.672 122.185 121.300 0.355 0.000 2.332 148 W HA -0.292 4.369 4.660 0.001 0.000 0.321 148 W C 2.198 178.973 176.519 0.426 0.000 1.219 148 W CA 1.538 59.118 57.345 0.391 0.000 1.277 148 W CB -0.526 29.056 29.460 0.204 0.000 1.161 148 W HN 0.136 nan 8.180 nan 0.000 0.476 149 Y N 0.593 121.127 120.300 0.389 0.000 2.165 149 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 149 Y C 2.584 178.667 175.900 0.307 0.000 1.155 149 Y CA 2.325 60.619 58.100 0.324 0.000 1.164 149 Y CB -0.543 38.077 38.460 0.266 0.000 0.978 149 Y HN -0.189 nan 8.280 nan 0.000 0.513 150 M N -0.484 119.334 119.600 0.362 0.000 2.595 150 M HA 0.163 4.644 4.480 0.001 0.000 0.248 150 M C 1.560 177.956 176.300 0.160 0.000 1.119 150 M CA 1.035 56.499 55.300 0.273 0.000 1.079 150 M CB -1.356 31.373 32.600 0.216 0.000 1.472 150 M HN 0.455 nan 8.290 nan 0.000 0.501 151 G N 1.275 110.067 108.800 -0.012 0.000 2.341 151 G HA2 -0.307 3.654 3.960 0.001 0.000 0.292 151 G HA3 -0.307 3.654 3.960 0.001 0.000 0.292 151 G C 0.020 174.763 174.900 -0.263 0.000 1.021 151 G CA 0.130 44.979 45.100 -0.419 0.000 0.905 151 G HN 0.716 nan 8.290 nan 0.000 0.508 152 Y N 0.291 120.634 120.300 0.073 0.000 2.667 152 Y HA 0.491 5.042 4.550 0.001 0.000 0.340 152 Y C 0.520 176.577 175.900 0.262 0.000 1.303 152 Y CA -1.278 56.953 58.100 0.218 0.000 1.769 152 Y CB -0.394 38.204 38.460 0.229 0.000 1.804 152 Y HN 0.396 nan 8.280 nan 0.000 0.451 153 F N -1.244 118.920 119.950 0.356 0.000 2.719 153 F HA 0.442 4.970 4.527 0.001 0.000 0.309 153 F C -1.406 174.471 175.800 0.129 0.000 1.138 153 F CA -1.347 56.780 58.000 0.212 0.000 0.943 153 F CB 0.641 39.745 39.000 0.175 0.000 1.304 153 F HN -0.260 nan 8.300 nan 0.000 0.445 154 T N 1.829 116.593 114.554 0.349 0.000 2.780 154 T HA 0.227 4.577 4.350 0.001 0.000 0.294 154 T C -0.310 174.538 174.700 0.248 0.000 0.949 154 T CA -0.567 61.649 62.100 0.193 0.000 1.074 154 T CB 0.781 69.760 68.868 0.185 0.000 0.910 154 T HN 0.713 nan 8.240 nan 0.000 0.501 155 K N 2.801 123.222 120.400 0.036 0.000 2.447 155 K HA 0.070 4.391 4.320 0.001 0.000 0.281 155 K C -0.220 176.297 176.600 -0.140 0.000 1.031 155 K CA -0.058 56.130 56.287 -0.164 0.000 1.019 155 K CB -0.147 32.122 32.500 -0.384 0.000 0.918 155 K HN 0.572 nan 8.250 nan 0.000 0.476 156 F N 0.715 120.782 119.950 0.195 0.000 3.006 156 F HA -0.276 4.251 4.527 0.001 0.000 0.289 156 F C 0.865 176.744 175.800 0.131 0.000 0.772 156 F CA 0.913 58.992 58.000 0.130 0.000 1.162 156 F CB -2.045 37.000 39.000 0.075 0.000 1.382 156 F HN 0.758 nan 8.300 nan 0.000 0.406 157 G N 0.539 109.500 108.800 0.268 0.000 3.157 157 G HA2 0.211 4.172 3.960 0.001 0.000 0.206 157 G HA3 0.211 4.172 3.960 0.001 0.000 0.206 157 G C 0.971 176.008 174.900 0.228 0.000 1.903 157 G CA 0.367 45.604 45.100 0.229 0.000 0.771 157 G HN 0.308 nan 8.290 nan 0.000 0.750 158 D N 0.657 121.187 120.400 0.217 0.000 2.312 158 D HA 0.010 4.651 4.640 0.001 0.000 0.211 158 D C 2.070 178.468 176.300 0.164 0.000 0.964 158 D CA 1.032 55.142 54.000 0.183 0.000 0.877 158 D CB -0.648 40.248 40.800 0.160 0.000 0.924 158 D HN 0.392 nan 8.370 nan 0.000 0.515 159 G N 0.157 109.087 108.800 0.216 0.000 2.679 159 G HA2 0.210 4.171 3.960 0.001 0.000 0.212 159 G HA3 0.210 4.171 3.960 0.001 0.000 0.212 159 G C 0.654 175.624 174.900 0.116 0.000 1.137 159 G CA 0.314 45.427 45.100 0.022 0.000 0.787 159 G HN 0.519 nan 8.290 nan 0.000 0.534 160 A N 0.085 123.027 122.820 0.203 0.000 2.256 160 A HA 0.868 5.188 4.320 0.001 0.000 0.317 160 A C 0.099 177.864 177.584 0.302 0.000 1.318 160 A CA 0.249 52.445 52.037 0.266 0.000 0.894 160 A CB 0.703 19.895 19.000 0.321 0.000 1.165 160 A HN 0.995 nan 8.150 nan 0.000 0.525 161 A N 1.737 124.719 122.820 0.270 0.000 2.568 161 A HA 0.709 5.030 4.320 0.001 0.000 0.291 161 A C -0.261 177.486 177.584 0.271 0.000 1.159 161 A CA -0.420 51.785 52.037 0.280 0.000 0.679 161 A CB 0.546 19.626 19.000 0.134 0.000 1.285 161 A HN 0.463 nan 8.150 nan 0.000 0.428 162 D N -0.519 120.007 120.400 0.210 0.000 2.301 162 D HA 0.226 4.866 4.640 0.001 0.000 0.206 162 D C 0.006 176.395 176.300 0.148 0.000 0.979 162 D CA 1.270 55.385 54.000 0.192 0.000 0.874 162 D CB 0.758 41.582 40.800 0.040 0.000 0.968 162 D HN 0.413 nan 8.370 nan 0.000 0.510 163 I N 0.320 120.950 120.570 0.099 0.000 2.722 163 I HA 0.197 4.368 4.170 0.001 0.000 0.292 163 I C -1.794 174.394 176.117 0.118 0.000 1.267 163 I CA -0.619 60.752 61.300 0.119 0.000 1.036 163 I CB 1.965 39.985 38.000 0.033 0.000 1.281 163 I HN -0.310 nan 8.210 nan 0.000 0.423 164 L N 9.167 130.493 121.223 0.172 0.000 2.445 164 L HA 0.428 4.769 4.340 0.001 0.000 0.252 164 L C -1.766 175.159 176.870 0.092 0.000 1.105 164 L CA -1.199 53.665 54.840 0.040 0.000 0.943 164 L CB 1.060 43.018 42.059 -0.168 0.000 1.277 164 L HN 0.469 nan 8.230 nan 0.000 0.465 165 P HA -0.079 nan 4.420 nan 0.000 0.223 165 P C 1.115 178.409 177.300 -0.009 0.000 1.151 165 P CA 0.949 64.135 63.100 0.143 0.000 0.787 165 P CB 0.556 32.378 31.700 0.203 0.000 0.788 166 L N -1.148 120.053 121.223 -0.037 0.000 2.640 166 L HA 0.142 4.482 4.340 0.001 0.000 0.230 166 L C 2.295 179.105 176.870 -0.099 0.000 1.123 166 L CA -0.021 54.785 54.840 -0.057 0.000 0.900 166 L CB -0.106 41.908 42.059 -0.075 0.000 1.146 166 L HN -0.202 nan 8.230 nan 0.000 0.484 167 V N 0.852 120.679 119.914 -0.144 0.000 2.970 167 V HA -0.131 3.990 4.120 0.001 0.000 0.260 167 V C 1.667 177.682 176.094 -0.131 0.000 1.100 167 V CA 1.481 63.665 62.300 -0.194 0.000 1.122 167 V CB -0.256 31.318 31.823 -0.415 0.000 0.721 167 V HN 0.544 nan 8.190 nan 0.000 0.483 168 N N 0.001 118.630 118.700 -0.118 0.000 2.398 168 N HA 0.175 4.916 4.740 0.001 0.000 0.188 168 N C 0.202 175.630 175.510 -0.137 0.000 1.122 168 N CA 0.256 53.252 53.050 -0.091 0.000 0.866 168 N CB 0.063 38.510 38.487 -0.067 0.000 0.970 168 N HN 0.404 nan 8.380 nan 0.000 0.462 169 L N 1.128 122.249 121.223 -0.170 0.000 2.307 169 L HA 0.280 4.621 4.340 0.001 0.000 0.282 169 L C 0.667 177.408 176.870 -0.214 0.000 1.051 169 L CA -0.585 54.084 54.840 -0.284 0.000 0.804 169 L CB 1.307 43.172 42.059 -0.324 0.000 1.197 169 L HN -0.224 nan 8.230 nan 0.000 0.431 170 K N 1.433 121.680 120.400 -0.256 0.000 2.219 170 K HA 0.018 4.339 4.320 0.001 0.000 0.258 170 K C 0.681 177.171 176.600 -0.183 0.000 1.008 170 K CA -0.366 55.823 56.287 -0.163 0.000 0.928 170 K CB 0.945 33.347 32.500 -0.164 0.000 0.983 170 K HN 0.291 nan 8.250 nan 0.000 0.484 171 K N 1.274 121.608 120.400 -0.110 0.000 2.057 171 K HA -0.163 4.158 4.320 0.001 0.000 0.207 171 K C 1.945 178.501 176.600 -0.073 0.000 1.049 171 K CA 2.092 58.262 56.287 -0.195 0.000 0.931 171 K CB -0.321 32.004 32.500 -0.291 0.000 0.714 171 K HN 0.641 nan 8.250 nan 0.000 0.440 172 S N -0.033 115.671 115.700 0.008 0.000 2.399 172 S HA -0.229 4.241 4.470 0.001 0.000 0.231 172 S C 1.971 176.549 174.600 -0.038 0.000 1.022 172 S CA 1.215 59.453 58.200 0.063 0.000 0.983 172 S CB -0.407 62.799 63.200 0.011 0.000 0.803 172 S HN 0.450 nan 8.310 nan 0.000 0.480 173 Q N 0.505 120.150 119.800 -0.258 0.000 2.172 173 Q HA 0.046 4.387 4.340 0.001 0.000 0.200 173 Q C 2.364 178.173 176.000 -0.319 0.000 0.964 173 Q CA 1.280 56.760 55.803 -0.538 0.000 0.855 173 Q CB -0.386 27.649 28.738 -1.172 0.000 0.918 173 Q HN 0.505 nan 8.270 nan 0.000 0.444 174 V N 0.373 120.120 119.914 -0.278 0.000 2.287 174 V HA -0.264 3.857 4.120 0.001 0.000 0.248 174 V C 1.828 177.814 176.094 -0.181 0.000 1.053 174 V CA 1.850 63.998 62.300 -0.253 0.000 1.027 174 V CB -0.616 30.979 31.823 -0.379 0.000 0.646 174 V HN 0.309 nan 8.190 nan 0.000 0.447 175 F N 0.333 120.223 119.950 -0.099 0.000 2.134 175 F HA -0.165 4.362 4.527 0.001 0.000 0.299 175 F C 2.538 178.341 175.800 0.005 0.000 1.097 175 F CA 1.752 59.719 58.000 -0.056 0.000 1.264 175 F CB -0.260 38.697 39.000 -0.072 0.000 1.001 175 F HN 0.182 nan 8.300 nan 0.000 0.479 176 E N 0.351 120.678 120.200 0.211 0.000 2.085 176 E HA -0.226 4.125 4.350 0.001 0.000 0.194 176 E C 2.280 179.024 176.600 0.239 0.000 0.994 176 E CA 1.205 57.737 56.400 0.221 0.000 0.801 176 E CB -0.313 29.567 29.700 0.299 0.000 0.743 176 E HN 0.446 nan 8.360 nan 0.000 0.453 177 L N 0.243 121.606 121.223 0.232 0.000 2.046 177 L HA -0.121 4.220 4.340 0.001 0.000 0.208 177 L C 2.603 179.584 176.870 0.186 0.000 1.077 177 L CA 1.165 56.147 54.840 0.236 0.000 0.747 177 L CB -0.771 41.406 42.059 0.198 0.000 0.896 177 L HN 0.249 nan 8.230 nan 0.000 0.432 178 G N 0.023 108.890 108.800 0.112 0.000 2.476 178 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 178 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 178 G C 1.669 176.629 174.900 0.100 0.000 1.164 178 G CA 1.033 46.181 45.100 0.080 0.000 0.768 178 G HN 0.282 nan 8.290 nan 0.000 0.560 179 K N -0.714 119.769 120.400 0.137 0.000 2.032 179 K HA -0.183 4.137 4.320 0.001 0.000 0.209 179 K C 2.234 178.901 176.600 0.111 0.000 1.048 179 K CA 1.430 57.784 56.287 0.112 0.000 0.927 179 K CB -0.391 32.181 32.500 0.120 0.000 0.712 179 K HN 0.363 nan 8.250 nan 0.000 0.441 180 Y N 1.130 121.453 120.300 0.038 0.000 2.274 180 Y HA -0.111 4.440 4.550 0.001 0.000 0.290 180 Y C 1.332 177.238 175.900 0.010 0.000 1.145 180 Y CA 1.381 59.494 58.100 0.020 0.000 1.203 180 Y CB 0.079 38.553 38.460 0.022 0.000 0.984 180 Y HN 0.029 nan 8.280 nan 0.000 0.533 181 L N 0.467 121.668 121.223 -0.036 0.000 2.629 181 L HA 0.058 4.399 4.340 0.001 0.000 0.230 181 L C -0.105 176.704 176.870 -0.101 0.000 1.151 181 L CA 0.376 55.148 54.840 -0.113 0.000 0.924 181 L CB -0.295 41.767 42.059 0.006 0.000 1.137 181 L HN 0.108 nan 8.230 nan 0.000 0.457 182 D N -0.184 120.166 120.400 -0.084 0.000 2.772 182 D HA -0.142 4.498 4.640 0.001 0.000 0.233 182 D C 0.132 176.406 176.300 -0.043 0.000 1.143 182 D CA 0.358 54.320 54.000 -0.064 0.000 0.700 182 D CB -1.434 39.313 40.800 -0.089 0.000 1.076 182 D HN 0.026 nan 8.370 nan 0.000 0.430 183 V N 0.581 120.481 119.914 -0.023 0.000 2.655 183 V HA 0.083 4.204 4.120 0.001 0.000 0.300 183 V C -1.464 174.620 176.094 -0.016 0.000 1.044 183 V CA -0.729 61.558 62.300 -0.022 0.000 1.095 183 V CB 0.587 32.404 31.823 -0.010 0.000 0.952 183 V HN -0.008 nan 8.190 nan 0.000 0.485 184 P HA -0.025 nan 4.420 nan 0.000 0.263 184 P C 0.781 178.075 177.300 -0.009 0.000 1.175 184 P CA 0.198 63.284 63.100 -0.024 0.000 0.761 184 P CB 0.403 32.082 31.700 -0.036 0.000 0.794 185 K N 3.768 124.163 120.400 -0.009 0.000 2.059 185 K HA -0.342 3.979 4.320 0.001 0.000 0.212 185 K C 1.655 178.256 176.600 0.001 0.000 1.050 185 K CA 2.245 58.530 56.287 -0.003 0.000 0.927 185 K CB -0.318 32.176 32.500 -0.010 0.000 0.714 185 K HN 0.294 nan 8.250 nan 0.000 0.447 186 N N 0.432 119.129 118.700 -0.006 0.000 2.223 186 N HA -0.109 4.632 4.740 0.001 0.000 0.185 186 N C 1.590 177.106 175.510 0.009 0.000 1.016 186 N CA 1.256 54.303 53.050 -0.004 0.000 0.863 186 N CB -0.010 38.469 38.487 -0.013 0.000 0.983 186 N HN 0.283 nan 8.380 nan 0.000 0.429 187 I N -0.176 120.400 120.570 0.011 0.000 2.286 187 I HA -0.216 3.954 4.170 0.001 0.000 0.245 187 I C 1.872 178.050 176.117 0.103 0.000 1.104 187 I CA 0.637 61.954 61.300 0.027 0.000 1.397 187 I CB -0.224 37.774 38.000 -0.003 0.000 1.072 187 I HN 0.162 nan 8.210 nan 0.000 0.417 188 L N 0.437 121.724 121.223 0.107 0.000 2.042 188 L HA -0.252 4.088 4.340 0.001 0.000 0.210 188 L C 1.737 178.658 176.870 0.084 0.000 1.076 188 L CA 1.378 56.324 54.840 0.176 0.000 0.749 188 L CB -0.589 41.524 42.059 0.091 0.000 0.893 188 L HN 0.294 nan 8.230 nan 0.000 0.432 189 D N -0.599 119.814 120.400 0.022 0.000 2.346 189 D HA 0.001 4.641 4.640 0.001 0.000 0.206 189 D C 0.758 177.047 176.300 -0.019 0.000 1.001 189 D CA 0.298 54.275 54.000 -0.039 0.000 0.871 189 D CB 0.124 40.904 40.800 -0.032 0.000 0.943 189 D HN 0.411 nan 8.370 nan 0.000 0.518 190 K N 0.533 120.951 120.400 0.030 0.000 2.219 190 K HA 0.485 4.805 4.320 0.001 0.000 0.258 190 K C -0.001 176.632 176.600 0.054 0.000 1.008 190 K CA -0.655 55.650 56.287 0.030 0.000 0.928 190 K CB 1.046 33.561 32.500 0.024 0.000 0.983 190 K HN -0.186 nan 8.250 nan 0.000 0.484 191 A N 3.158 126.002 122.820 0.039 0.000 2.492 191 A HA 0.223 4.544 4.320 0.001 0.000 0.254 191 A C -2.086 175.539 177.584 0.067 0.000 1.091 191 A CA -1.299 50.774 52.037 0.059 0.000 0.768 191 A CB -0.661 18.362 19.000 0.039 0.000 1.028 191 A HN 0.611 nan 8.150 nan 0.000 0.498 192 P HA 0.143 nan 4.420 nan 0.000 0.262 192 P C -0.230 177.089 177.300 0.033 0.000 1.182 192 P CA 0.695 63.832 63.100 0.061 0.000 0.761 192 P CB 0.658 32.421 31.700 0.105 0.000 0.795 193 S N 1.884 117.557 115.700 -0.044 0.000 2.535 193 S HA 0.559 5.030 4.470 0.001 0.000 0.272 193 S C 0.433 174.956 174.600 -0.129 0.000 1.149 193 S CA -0.146 58.000 58.200 -0.090 0.000 0.888 193 S CB 0.957 64.099 63.200 -0.097 0.000 1.110 193 S HN 0.289 nan 8.310 nan 0.000 0.463 194 A N 2.211 124.940 122.820 -0.152 0.000 2.208 194 A HA 0.493 4.814 4.320 0.001 0.000 0.209 194 A C 1.657 179.178 177.584 -0.105 0.000 1.161 194 A CA 0.879 52.843 52.037 -0.121 0.000 0.782 194 A CB -1.205 17.770 19.000 -0.042 0.000 0.816 194 A HN 2.310 nan 8.150 nan 0.000 0.477 195 G N -0.994 107.716 108.800 -0.151 0.000 2.153 195 G HA2 -0.272 3.689 3.960 0.001 0.000 0.252 195 G HA3 -0.272 3.689 3.960 0.001 0.000 0.252 195 G C 0.746 175.586 174.900 -0.099 0.000 0.994 195 G CA 0.535 45.563 45.100 -0.121 0.000 0.698 195 G HN 0.452 nan 8.290 nan 0.000 0.521 196 L N -2.042 119.086 121.223 -0.159 0.000 2.291 196 L HA 0.278 4.619 4.340 0.001 0.000 0.214 196 L C 1.376 178.371 176.870 0.208 0.000 1.120 196 L CA 1.536 56.382 54.840 0.010 0.000 0.799 196 L CB -0.135 41.973 42.059 0.082 0.000 0.925 196 L HN 0.678 nan 8.230 nan 0.000 0.446 197 W N -2.536 118.794 121.300 0.051 0.000 3.066 197 W HA 0.324 4.985 4.660 0.001 0.000 0.330 197 W C -0.834 175.713 176.519 0.046 0.000 1.253 197 W CA -1.138 56.234 57.345 0.046 0.000 1.187 197 W CB 0.251 29.740 29.460 0.048 0.000 1.434 197 W HN -0.366 nan 8.180 nan 0.000 0.572 198 Q N 1.587 121.571 119.800 0.307 0.000 2.274 198 Q HA 0.373 4.714 4.340 0.001 0.000 0.280 198 Q C 1.224 177.361 176.000 0.229 0.000 1.047 198 Q CA 2.247 58.162 55.803 0.187 0.000 0.907 198 Q CB 0.362 29.200 28.738 0.166 0.000 1.171 198 Q HN 1.427 nan 8.270 nan 0.000 0.381 199 G N 2.873 111.725 108.800 0.086 0.000 2.176 199 G HA2 -0.330 3.630 3.960 0.001 0.000 0.253 199 G HA3 -0.330 3.630 3.960 0.001 0.000 0.253 199 G C 0.068 174.980 174.900 0.020 0.000 0.979 199 G CA 0.388 45.544 45.100 0.093 0.000 0.641 199 G HN 0.668 nan 8.290 nan 0.000 0.530 200 Q N 1.407 121.035 119.800 -0.288 0.000 2.311 200 Q HA 0.464 4.805 4.340 0.001 0.000 0.272 200 Q C 0.349 176.209 176.000 -0.233 0.000 1.012 200 Q CA 0.954 56.431 55.803 -0.542 0.000 0.891 200 Q CB 0.328 28.177 28.738 -1.482 0.000 1.201 200 Q HN 0.641 nan 8.270 nan 0.000 0.391 201 T N 0.474 114.972 114.554 -0.093 0.000 2.893 201 T HA 0.216 4.567 4.350 0.001 0.000 0.293 201 T C 0.101 174.822 174.700 0.035 0.000 1.027 201 T CA -0.897 61.193 62.100 -0.016 0.000 0.988 201 T CB 1.423 70.309 68.868 0.030 0.000 1.043 201 T HN 0.510 nan 8.240 nan 0.000 0.461 202 D N 1.249 121.693 120.400 0.073 0.000 2.133 202 D HA -0.105 4.535 4.640 0.001 0.000 0.195 202 D C 1.783 178.091 176.300 0.013 0.000 0.997 202 D CA 1.525 55.605 54.000 0.134 0.000 0.840 202 D CB 0.099 41.005 40.800 0.175 0.000 0.947 202 D HN 0.811 nan 8.370 nan 0.000 0.452 203 E N 0.133 120.316 120.200 -0.028 0.000 2.106 203 E HA -0.141 4.209 4.350 0.001 0.000 0.192 203 E C 1.466 178.029 176.600 -0.063 0.000 0.984 203 E CA 0.823 57.151 56.400 -0.121 0.000 0.806 203 E CB 0.024 29.689 29.700 -0.059 0.000 0.750 203 E HN 0.227 nan 8.360 nan 0.000 0.458 204 D N 0.547 120.954 120.400 0.012 0.000 2.144 204 D HA -0.149 4.492 4.640 0.001 0.000 0.199 204 D C 1.819 178.170 176.300 0.084 0.000 0.984 204 D CA 0.966 54.999 54.000 0.054 0.000 0.834 204 D CB -0.023 40.836 40.800 0.099 0.000 0.955 204 D HN 0.052 nan 8.370 nan 0.000 0.465 205 E N -0.343 119.919 120.200 0.102 0.000 2.047 205 E HA -0.026 4.325 4.350 0.001 0.000 0.191 205 E C 2.008 178.695 176.600 0.145 0.000 0.987 205 E CA 0.872 57.381 56.400 0.181 0.000 0.799 205 E CB 0.010 29.856 29.700 0.243 0.000 0.752 205 E HN 0.233 nan 8.360 nan 0.000 0.449 206 M N -1.569 117.925 119.600 -0.177 0.000 2.419 206 M HA 0.114 4.594 4.480 0.001 0.000 0.264 206 M C 1.330 177.513 176.300 -0.195 0.000 1.082 206 M CA 0.989 55.943 55.300 -0.577 0.000 1.119 206 M CB 0.276 32.286 32.600 -0.982 0.000 1.398 206 M HN 0.319 nan 8.290 nan 0.000 0.453 207 G N 1.332 110.078 108.800 -0.090 0.000 2.147 207 G HA2 -0.197 3.764 3.960 0.001 0.000 0.244 207 G HA3 -0.197 3.764 3.960 0.001 0.000 0.244 207 G C -0.186 174.658 174.900 -0.094 0.000 1.005 207 G CA 0.242 45.315 45.100 -0.045 0.000 0.713 207 G HN 0.439 nan 8.290 nan 0.000 0.515 208 V N 0.170 119.982 119.914 -0.170 0.000 3.000 208 V HA 0.789 4.910 4.120 0.001 0.000 0.300 208 V C 0.399 176.358 176.094 -0.226 0.000 1.251 208 V CA 0.446 62.639 62.300 -0.177 0.000 0.972 208 V CB 2.193 33.898 31.823 -0.197 0.000 1.065 208 V HN 1.192 nan 8.190 nan 0.000 0.431 209 T N 2.688 117.150 114.554 -0.154 0.000 2.899 209 T HA 0.370 4.721 4.350 0.001 0.000 0.284 209 T C 0.785 175.394 174.700 -0.153 0.000 1.004 209 T CA 0.147 62.169 62.100 -0.130 0.000 1.043 209 T CB 0.817 69.666 68.868 -0.033 0.000 1.013 209 T HN 0.591 nan 8.240 nan 0.000 0.518 210 Y N 0.220 120.516 120.300 -0.008 0.000 2.274 210 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 210 Y C 2.991 178.895 175.900 0.006 0.000 1.145 210 Y CA 1.361 59.466 58.100 0.008 0.000 1.203 210 Y CB -0.252 38.235 38.460 0.046 0.000 0.984 210 Y HN 0.620 nan 8.280 nan 0.000 0.533 211 Q N 0.805 120.686 119.800 0.134 0.000 2.084 211 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 211 Q C 1.753 177.781 176.000 0.047 0.000 0.978 211 Q CA 1.858 57.706 55.803 0.075 0.000 0.844 211 Q CB -0.134 28.629 28.738 0.042 0.000 0.898 211 Q HN 0.513 nan 8.270 nan 0.000 0.426 212 E N -0.457 119.756 120.200 0.022 0.000 2.051 212 E HA -0.167 4.183 4.350 0.001 0.000 0.192 212 E C 1.986 178.605 176.600 0.030 0.000 0.991 212 E CA 1.445 57.851 56.400 0.010 0.000 0.799 212 E CB -0.201 29.482 29.700 -0.028 0.000 0.748 212 E HN 0.411 nan 8.360 nan 0.000 0.449 213 I N 1.427 122.003 120.570 0.009 0.000 2.226 213 I HA -0.267 3.903 4.170 0.001 0.000 0.245 213 I C 1.855 178.029 176.117 0.095 0.000 1.100 213 I CA 1.003 62.329 61.300 0.044 0.000 1.374 213 I CB -0.256 37.754 38.000 0.017 0.000 1.057 213 I HN 0.023 nan 8.210 nan 0.000 0.413 214 D N 0.925 121.375 120.400 0.084 0.000 2.097 214 D HA -0.172 4.469 4.640 0.001 0.000 0.195 214 D C 1.829 178.135 176.300 0.010 0.000 0.989 214 D CA 1.282 55.308 54.000 0.042 0.000 0.827 214 D CB -0.388 40.434 40.800 0.036 0.000 0.966 214 D HN 0.254 nan 8.370 nan 0.000 0.456 215 D N -0.201 120.216 120.400 0.029 0.000 2.104 215 D HA -0.167 4.474 4.640 0.001 0.000 0.194 215 D C 1.843 178.151 176.300 0.014 0.000 0.994 215 D CA 0.479 54.488 54.000 0.014 0.000 0.830 215 D CB -0.542 40.275 40.800 0.029 0.000 0.959 215 D HN 0.188 nan 8.370 nan 0.000 0.452 216 F N 1.343 121.238 119.950 -0.092 0.000 2.095 216 F HA -0.174 4.353 4.527 0.001 0.000 0.298 216 F C 2.113 177.807 175.800 -0.177 0.000 1.104 216 F CA 1.283 59.205 58.000 -0.130 0.000 1.232 216 F CB -0.392 38.516 39.000 -0.153 0.000 0.987 216 F HN -0.093 nan 8.300 nan 0.000 0.475 217 L N -0.137 120.947 121.223 -0.233 0.000 2.187 217 L HA -0.217 4.124 4.340 0.001 0.000 0.213 217 L C 1.657 178.351 176.870 -0.294 0.000 1.100 217 L CA 1.343 55.974 54.840 -0.348 0.000 0.765 217 L CB -0.750 41.209 42.059 -0.167 0.000 0.904 217 L HN 0.101 nan 8.230 nan 0.000 0.437 218 D N -0.003 120.276 120.400 -0.203 0.000 2.355 218 D HA 0.058 4.699 4.640 0.001 0.000 0.218 218 D C 1.364 177.564 176.300 -0.168 0.000 1.004 218 D CA 0.913 54.821 54.000 -0.153 0.000 0.880 218 D CB 0.278 41.019 40.800 -0.098 0.000 0.911 218 D HN 0.330 nan 8.370 nan 0.000 0.528 219 G N 1.377 110.032 108.800 -0.242 0.000 2.256 219 G HA2 -0.297 3.664 3.960 0.001 0.000 0.272 219 G HA3 -0.297 3.664 3.960 0.001 0.000 0.272 219 G C 0.044 174.878 174.900 -0.110 0.000 1.076 219 G CA 0.069 45.047 45.100 -0.203 0.000 0.882 219 G HN 0.282 nan 8.290 nan 0.000 0.497 220 K N -0.451 119.901 120.400 -0.081 0.000 2.281 220 K HA 0.503 4.824 4.320 0.001 0.000 0.242 220 K C 0.427 177.031 176.600 0.007 0.000 0.971 220 K CA -0.837 55.431 56.287 -0.030 0.000 0.834 220 K CB 1.581 34.067 32.500 -0.023 0.000 1.181 220 K HN 0.245 nan 8.250 nan 0.000 0.435 221 Q N 2.019 121.828 119.800 0.015 0.000 2.337 221 Q HA 0.172 4.513 4.340 0.001 0.000 0.270 221 Q C -0.683 175.344 176.000 0.045 0.000 1.002 221 Q CA -0.207 55.616 55.803 0.033 0.000 0.888 221 Q CB 0.742 29.492 28.738 0.020 0.000 1.222 221 Q HN 0.489 nan 8.270 nan 0.000 0.400 222 V N 0.117 120.068 119.914 0.062 0.000 3.102 222 V HA 0.649 4.770 4.120 0.001 0.000 0.312 222 V C -0.213 175.897 176.094 0.026 0.000 1.135 222 V CA -0.719 61.608 62.300 0.044 0.000 1.022 222 V CB 1.440 33.297 31.823 0.056 0.000 1.056 222 V HN 0.903 nan 8.190 nan 0.000 0.436 223 S N 1.518 117.223 115.700 0.008 0.000 2.584 223 S HA 0.536 5.006 4.470 0.001 0.000 0.270 223 S C 1.364 175.963 174.600 -0.003 0.000 1.346 223 S CA 0.166 58.367 58.200 0.002 0.000 1.018 223 S CB 1.173 64.370 63.200 -0.005 0.000 0.899 223 S HN 2.025 nan 8.310 nan 0.000 0.542 224 A N 1.948 124.768 122.820 -0.000 0.000 1.972 224 A HA -0.082 4.239 4.320 0.001 0.000 0.219 224 A C 2.178 179.756 177.584 -0.010 0.000 1.169 224 A CA 1.689 53.725 52.037 -0.001 0.000 0.635 224 A CB -0.824 18.178 19.000 0.003 0.000 0.810 224 A HN 0.969 nan 8.150 nan 0.000 0.446 225 K N -0.192 120.200 120.400 -0.013 0.000 2.002 225 K HA -0.098 4.223 4.320 0.001 0.000 0.209 225 K C 2.215 178.798 176.600 -0.027 0.000 1.048 225 K CA 1.283 57.559 56.287 -0.019 0.000 0.930 225 K CB -0.390 32.099 32.500 -0.019 0.000 0.714 225 K HN 0.330 nan 8.250 nan 0.000 0.438 226 A N 1.389 124.188 122.820 -0.036 0.000 1.865 226 A HA -0.186 4.134 4.320 0.001 0.000 0.217 226 A C 2.071 179.607 177.584 -0.081 0.000 1.191 226 A CA 1.545 53.547 52.037 -0.059 0.000 0.623 226 A CB -0.770 18.199 19.000 -0.052 0.000 0.826 226 A HN 0.392 nan 8.150 nan 0.000 0.444 227 L N -0.161 121.018 121.223 -0.073 0.000 2.201 227 L HA -0.113 4.228 4.340 0.001 0.000 0.212 227 L C 2.311 179.141 176.870 -0.068 0.000 1.105 227 L CA 2.143 56.914 54.840 -0.115 0.000 0.775 227 L CB -0.516 41.507 42.059 -0.061 0.000 0.913 227 L HN 0.544 nan 8.230 nan 0.000 0.440 228 E N -0.494 119.694 120.200 -0.019 0.000 2.072 228 E HA -0.197 4.153 4.350 0.001 0.000 0.191 228 E C 2.088 178.737 176.600 0.082 0.000 0.985 228 E CA 0.726 57.140 56.400 0.023 0.000 0.801 228 E CB 0.142 29.846 29.700 0.007 0.000 0.750 228 E HN 0.321 nan 8.360 nan 0.000 0.452 229 R N 0.470 121.006 120.500 0.060 0.000 2.090 229 R HA 0.018 4.359 4.340 0.001 0.000 0.228 229 R C 2.527 178.940 176.300 0.189 0.000 1.110 229 R CA 0.575 56.770 56.100 0.159 0.000 0.973 229 R CB -0.967 29.360 30.300 0.046 0.000 0.869 229 R HN 0.328 nan 8.270 nan 0.000 0.440 230 I N 1.411 121.981 120.570 -0.000 0.000 2.142 230 I HA -0.304 3.867 4.170 0.001 0.000 0.240 230 I C 1.825 177.983 176.117 0.069 0.000 1.078 230 I CA 1.349 62.615 61.300 -0.057 0.000 1.343 230 I CB -0.390 37.387 38.000 -0.371 0.000 1.046 230 I HN 0.151 nan 8.210 nan 0.000 0.405 231 N N 0.655 119.372 118.700 0.029 0.000 2.166 231 N HA -0.211 4.529 4.740 0.001 0.000 0.186 231 N C 1.844 177.440 175.510 0.143 0.000 1.019 231 N CA 1.397 54.508 53.050 0.100 0.000 0.856 231 N CB -0.464 38.071 38.487 0.081 0.000 0.993 231 N HN 0.329 nan 8.380 nan 0.000 0.426 232 F N 0.549 120.542 119.950 0.072 0.000 2.069 232 F HA -0.202 4.326 4.527 0.001 0.000 0.298 232 F C 1.961 177.757 175.800 -0.006 0.000 1.113 232 F CA 1.463 59.484 58.000 0.035 0.000 1.214 232 F CB -0.355 38.678 39.000 0.056 0.000 0.978 232 F HN -0.046 nan 8.300 nan 0.000 0.474 233 W N -0.017 121.117 121.300 -0.276 0.000 2.355 233 W HA -0.182 4.479 4.660 0.001 0.000 0.309 233 W C 2.749 179.026 176.519 -0.402 0.000 1.206 233 W CA 2.151 59.264 57.345 -0.386 0.000 1.284 233 W CB -1.330 28.038 29.460 -0.153 0.000 1.145 233 W HN 0.235 nan 8.180 nan 0.000 0.502 234 H N 0.094 119.072 119.070 -0.153 0.000 2.353 234 H HA -0.137 4.419 4.556 0.001 0.000 0.300 234 H C 1.949 176.913 175.328 -0.607 0.000 1.090 234 H CA 2.176 57.979 56.048 -0.409 0.000 1.327 234 H CB -0.418 29.075 29.762 -0.447 0.000 1.383 234 H HN -0.092 nan 8.280 nan 0.000 0.508 235 N N 0.397 118.817 118.700 -0.466 0.000 2.188 235 N HA -0.127 4.614 4.740 0.001 0.000 0.184 235 N C 1.740 176.847 175.510 -0.672 0.000 1.018 235 N CA 1.502 54.208 53.050 -0.573 0.000 0.858 235 N CB -0.267 38.117 38.487 -0.172 0.000 0.989 235 N HN 0.642 nan 8.380 nan 0.000 0.426 236 R N 0.410 120.530 120.500 -0.632 0.000 2.313 236 R HA 0.144 4.485 4.340 0.001 0.000 0.199 236 R C 0.717 176.705 176.300 -0.520 0.000 0.958 236 R CA 0.838 56.606 56.100 -0.553 0.000 1.047 236 R CB -0.093 29.783 30.300 -0.706 0.000 0.955 236 R HN 0.090 nan 8.270 nan 0.000 0.481 237 S N -0.849 114.462 115.700 -0.649 0.000 2.754 237 S HA 0.181 4.652 4.470 0.001 0.000 0.247 237 S C 0.680 174.924 174.600 -0.593 0.000 1.031 237 S CA -0.827 57.024 58.200 -0.582 0.000 1.014 237 S CB -0.226 62.617 63.200 -0.596 0.000 0.918 237 S HN 0.268 nan 8.310 nan 0.000 0.519 238 H N 2.159 120.924 119.070 -0.509 0.000 2.353 238 H HA -0.120 4.436 4.556 0.001 0.000 0.298 238 H C 1.382 176.431 175.328 -0.466 0.000 1.103 238 H CA 2.284 58.000 56.048 -0.553 0.000 1.293 238 H CB -0.402 28.986 29.762 -0.622 0.000 1.372 238 H HN 0.695 nan 8.280 nan 0.000 0.501 239 H N 0.222 119.239 119.070 -0.087 0.000 2.502 239 H HA 0.032 4.589 4.556 0.001 0.000 0.283 239 H C 2.110 177.368 175.328 -0.116 0.000 1.015 239 H CA 0.351 56.355 56.048 -0.073 0.000 1.298 239 H CB 0.287 30.014 29.762 -0.057 0.000 1.411 239 H HN 0.200 nan 8.280 nan 0.000 0.556 240 K N 0.500 120.821 120.400 -0.132 0.000 2.209 240 K HA -0.077 4.243 4.320 0.001 0.000 0.204 240 K C 1.786 178.337 176.600 -0.081 0.000 1.048 240 K CA 0.960 57.134 56.287 -0.189 0.000 0.940 240 K CB 0.134 32.356 32.500 -0.463 0.000 0.729 240 K HN 0.298 nan 8.250 nan 0.000 0.451 241 R N 0.141 120.559 120.500 -0.137 0.000 2.189 241 R HA 0.057 4.398 4.340 0.001 0.000 0.203 241 R C 0.274 176.671 176.300 0.162 0.000 1.012 241 R CA 0.521 56.570 56.100 -0.085 0.000 1.015 241 R CB 0.316 30.498 30.300 -0.196 0.000 0.938 241 R HN -0.074 nan 8.270 nan 0.000 0.472 242 K N 0.979 121.444 120.400 0.108 0.000 2.168 242 K HA 0.306 4.627 4.320 0.001 0.000 0.239 242 K C 0.240 176.933 176.600 0.154 0.000 0.999 242 K CA -0.653 55.720 56.287 0.144 0.000 0.900 242 K CB 0.970 33.537 32.500 0.112 0.000 1.111 242 K HN -0.072 nan 8.250 nan 0.000 0.452 243 L N 1.207 122.521 121.223 0.151 0.000 2.476 243 L HA 0.136 4.477 4.340 0.001 0.000 0.264 243 L C 0.771 177.723 176.870 0.136 0.000 1.224 243 L CA -0.463 54.466 54.840 0.150 0.000 0.821 243 L CB 0.323 42.454 42.059 0.121 0.000 1.101 243 L HN 0.675 nan 8.230 nan 0.000 0.488 244 A N 2.167 125.067 122.820 0.135 0.000 2.520 244 A HA 0.204 4.524 4.320 0.001 0.000 0.235 244 A C -0.039 177.581 177.584 0.060 0.000 1.065 244 A CA -0.318 51.779 52.037 0.100 0.000 0.764 244 A CB -0.221 18.831 19.000 0.087 0.000 1.002 244 A HN 0.579 nan 8.150 nan 0.000 0.502 245 L N 1.973 123.217 121.223 0.035 0.000 2.490 245 L HA 0.289 4.630 4.340 0.001 0.000 0.274 245 L C 1.029 177.891 176.870 -0.014 0.000 1.201 245 L CA 0.337 55.185 54.840 0.014 0.000 0.869 245 L CB 0.018 42.070 42.059 -0.012 0.000 1.123 245 L HN 0.916 nan 8.230 nan 0.000 0.484 246 T N 0.415 114.953 114.554 -0.027 0.000 2.906 246 T HA 0.700 5.051 4.350 0.001 0.000 0.295 246 T C -2.429 172.195 174.700 -0.127 0.000 1.061 246 T CA -1.698 60.358 62.100 -0.073 0.000 1.000 246 T CB 1.703 70.535 68.868 -0.060 0.000 1.103 246 T HN 0.306 nan 8.240 nan 0.000 0.486 247 P HA 0.300 nan 4.420 nan 0.000 0.275 247 P C 0.263 177.359 177.300 -0.341 0.000 1.228 247 P CA -0.645 62.171 63.100 -0.473 0.000 0.786 247 P CB 0.443 31.529 31.700 -1.024 0.000 0.927 248 N N 1.692 120.275 118.700 -0.196 0.000 2.313 248 N HA 0.051 4.792 4.740 0.001 0.000 0.207 248 N C -0.336 175.209 175.510 0.058 0.000 1.141 248 N CA -0.213 52.819 53.050 -0.029 0.000 0.830 248 N CB -0.624 37.908 38.487 0.074 0.000 1.008 248 N HN 0.433 nan 8.380 nan 0.000 0.481 249 F N 0.000 119.955 119.950 0.008 0.000 2.286 249 F HA 0.000 4.528 4.527 0.001 0.000 0.279 249 F CA 0.000 58.004 58.000 0.006 0.000 1.383 249 F CB 0.000 39.003 39.000 0.005 0.000 1.145 249 F HN 0.000 nan 8.300 nan 0.000 0.574