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 2f7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKLFGTDGV RGIVNKELTP ELVLKLSKAI GTFFGKNSKI LVGRDVRAGG DATA SEQUENCE DMLVKIVEGG LLSVGVEVYD GGMAPTPALQ YAVKTLGYDG GVVITASHNP DATA SEQUENCE APYNGIKVVD KDGIEIRREK ENEIEDLFFT ERFNTIEWSS LTTEVKREDR DATA SEQUENCE VISTYVNGIL SHVDIEKIKK KNYKVLIDPA NSVGALSTPL VARALGCKIY DATA SEQUENCE TINGNLDPLF SARQPEPTFD SLKETAEVVK TLKVDLGVAH DGDADRAIFI DATA SEQUENCE DSEGRVQWGD RSGTLLSYWA SVKNPKAIKK IVTAVSSSSL VEEYLSKYNI DATA SEQUENCE QVDWTKVGSV DIAHKVADEN ALAGFEENGG FMYPPHQYVR DGAMSFALML DATA SEQUENCE ELLANENVSS AELFDRLPKY YLVKTKVDLK PGLMVEEIYK KILEVYSTSS DATA SEQUENCE VKAITIDGVK IIGKDFWFLV RKSGTEPIIR IMAEAKDENV ANNLVNELKK DATA SEQUENCE IVEGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 G N 0.020 108.857 108.800 0.062 0.000 3.349 2 G HA2 0.245 4.205 3.960 0.000 0.000 0.155 2 G HA3 0.245 4.205 3.960 0.000 0.000 0.155 2 G C -0.051 174.898 174.900 0.082 0.000 1.219 2 G CA -0.152 44.995 45.100 0.079 0.000 1.356 2 G HN -0.039 nan 8.290 nan 0.000 0.687 3 K N -0.761 119.713 120.400 0.124 0.000 2.029 3 K HA 0.386 4.706 4.320 0.000 0.000 0.205 3 K C 2.056 178.750 176.600 0.157 0.000 1.042 3 K CA 0.798 57.196 56.287 0.185 0.000 0.949 3 K CB -0.424 32.253 32.500 0.294 0.000 0.740 3 K HN 0.216 nan 8.250 nan 0.000 0.442 4 L N -1.035 120.234 121.223 0.076 0.000 2.924 4 L HA 0.292 4.632 4.340 0.000 0.000 0.172 4 L C 0.074 176.860 176.870 -0.139 0.000 1.292 4 L CA 0.283 55.025 54.840 -0.165 0.000 0.870 4 L CB -0.757 41.047 42.059 -0.425 0.000 1.305 4 L HN -0.071 nan 8.230 nan 0.000 0.535 5 F N 0.655 120.557 119.950 -0.080 0.000 2.612 5 F HA 0.315 4.840 4.527 -0.002 0.000 0.389 5 F C 1.297 177.086 175.800 -0.018 0.000 1.055 5 F CA 0.752 58.719 58.000 -0.054 0.000 1.232 5 F CB -0.076 38.886 39.000 -0.062 0.000 1.044 5 F HN 0.156 nan 8.300 nan 0.000 0.560 6 G N 1.148 110.036 108.800 0.146 0.000 2.882 6 G HA2 0.226 4.186 3.960 0.000 0.000 0.164 6 G HA3 0.226 4.186 3.960 0.000 0.000 0.164 6 G C 1.044 176.023 174.900 0.132 0.000 1.429 6 G CA 0.238 45.404 45.100 0.110 0.000 1.059 6 G HN 0.593 nan 8.290 nan 0.000 0.581 7 T N -3.078 111.539 114.554 0.106 0.000 2.942 7 T HA 0.003 4.353 4.350 0.000 0.000 0.265 7 T C 0.814 175.581 174.700 0.113 0.000 1.062 7 T CA 1.815 63.976 62.100 0.102 0.000 1.139 7 T CB 0.108 69.033 68.868 0.096 0.000 0.883 7 T HN 0.253 nan 8.240 nan 0.000 0.468 8 D N 0.813 121.287 120.400 0.122 0.000 2.945 8 D HA 0.469 5.109 4.640 0.000 0.000 0.366 8 D C 0.496 176.875 176.300 0.131 0.000 1.352 8 D CA 0.656 54.729 54.000 0.122 0.000 0.810 8 D CB 0.372 41.243 40.800 0.118 0.000 1.170 8 D HN 0.746 nan 8.370 nan 0.000 0.461 9 G N -0.608 108.322 108.800 0.215 0.000 2.549 9 G HA2 -0.131 3.829 3.960 0.000 0.000 0.404 9 G HA3 -0.131 3.829 3.960 0.000 0.000 0.404 9 G C -0.897 173.968 174.900 -0.058 0.000 1.292 9 G CA -0.461 44.767 45.100 0.215 0.000 0.935 9 G HN 0.226 nan 8.290 nan 0.000 0.512 10 V N 1.986 121.688 119.914 -0.352 0.000 2.465 10 V HA 0.778 4.898 4.120 0.000 0.000 0.279 10 V C 0.785 176.775 176.094 -0.174 0.000 1.045 10 V CA 0.612 62.675 62.300 -0.395 0.000 0.938 10 V CB 0.923 32.381 31.823 -0.609 0.000 0.986 10 V HN 1.143 nan 8.190 nan 0.000 0.467 11 R N 3.168 123.612 120.500 -0.093 0.000 2.734 11 R HA 0.912 5.252 4.340 0.000 0.000 0.271 11 R C -0.414 175.920 176.300 0.056 0.000 1.021 11 R CA -0.723 55.375 56.100 -0.003 0.000 0.893 11 R CB 2.235 32.557 30.300 0.036 0.000 1.244 11 R HN 0.930 nan 8.270 nan 0.000 0.464 12 G N 0.635 109.492 108.800 0.094 0.000 2.349 12 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 12 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 12 G C -1.280 173.469 174.900 -0.253 0.000 1.380 12 G CA -1.205 43.895 45.100 -0.001 0.000 0.811 12 G HN 0.484 nan 8.290 nan 0.000 0.519 13 I N 0.854 121.119 120.570 -0.509 0.000 2.598 13 I HA 0.126 4.296 4.170 0.000 0.000 0.284 13 I C 1.123 177.100 176.117 -0.233 0.000 1.140 13 I CA -0.129 60.851 61.300 -0.532 0.000 1.420 13 I CB 1.230 38.946 38.000 -0.473 0.000 1.387 13 I HN 0.225 nan 8.210 nan 0.000 0.553 14 V N 8.476 128.293 119.914 -0.162 0.000 2.673 14 V HA -0.051 4.069 4.120 0.000 0.000 0.303 14 V C 0.955 177.008 176.094 -0.068 0.000 1.046 14 V CA 0.593 62.844 62.300 -0.081 0.000 1.126 14 V CB 0.381 32.180 31.823 -0.040 0.000 0.934 14 V HN 1.052 nan 8.190 nan 0.000 0.487 15 N N 3.662 122.334 118.700 -0.048 0.000 2.782 15 N HA -0.161 4.579 4.740 0.000 0.000 0.251 15 N C 0.550 176.037 175.510 -0.039 0.000 1.101 15 N CA 1.691 54.720 53.050 -0.035 0.000 0.764 15 N CB -0.552 37.919 38.487 -0.027 0.000 1.122 15 N HN 0.862 nan 8.380 nan 0.000 0.561 16 K N -0.658 119.710 120.400 -0.053 0.000 2.755 16 K HA 0.188 4.508 4.320 0.000 0.000 0.214 16 K C 0.927 177.502 176.600 -0.042 0.000 1.572 16 K CA 0.304 56.561 56.287 -0.049 0.000 1.020 16 K CB 0.214 32.672 32.500 -0.069 0.000 1.905 16 K HN 0.146 nan 8.250 nan 0.000 0.467 17 E N 0.970 121.133 120.200 -0.063 0.000 2.099 17 E HA 0.012 4.362 4.350 0.000 0.000 0.191 17 E C 0.273 176.850 176.600 -0.037 0.000 0.962 17 E CA 0.204 56.578 56.400 -0.043 0.000 0.826 17 E CB 0.293 29.959 29.700 -0.057 0.000 0.788 17 E HN -0.067 nan 8.360 nan 0.000 0.461 18 L N 3.044 124.233 121.223 -0.057 0.000 2.356 18 L HA 0.131 4.471 4.340 0.000 0.000 0.282 18 L C 0.004 176.854 176.870 -0.033 0.000 1.132 18 L CA 0.076 54.889 54.840 -0.046 0.000 0.923 18 L CB 0.117 42.144 42.059 -0.053 0.000 1.278 18 L HN 0.028 nan 8.230 nan 0.000 0.436 19 T N 1.181 115.727 114.554 -0.014 0.000 2.912 19 T HA 0.525 4.875 4.350 0.000 0.000 0.280 19 T C -1.873 172.827 174.700 -0.000 0.000 0.989 19 T CA -1.825 60.271 62.100 -0.007 0.000 0.995 19 T CB 1.419 70.290 68.868 0.004 0.000 1.077 19 T HN 0.255 nan 8.240 nan 0.000 0.531 20 P HA -0.006 nan 4.420 nan 0.000 0.217 20 P C 1.117 178.421 177.300 0.008 0.000 1.150 20 P CA 0.923 64.023 63.100 0.000 0.000 0.832 20 P CB 0.033 31.732 31.700 -0.002 0.000 0.787 21 E N -0.529 119.679 120.200 0.014 0.000 2.085 21 E HA -0.170 4.180 4.350 0.000 0.000 0.194 21 E C 1.841 178.468 176.600 0.046 0.000 0.994 21 E CA 0.817 57.230 56.400 0.022 0.000 0.801 21 E CB -1.285 28.430 29.700 0.025 0.000 0.743 21 E HN 0.134 nan 8.360 nan 0.000 0.453 22 L N 0.194 121.458 121.223 0.067 0.000 2.005 22 L HA -0.100 4.240 4.340 0.000 0.000 0.207 22 L C 2.075 179.016 176.870 0.119 0.000 1.072 22 L CA 1.446 56.365 54.840 0.131 0.000 0.744 22 L CB -0.582 41.530 42.059 0.088 0.000 0.895 22 L HN 0.030 nan 8.230 nan 0.000 0.433 23 V N -0.162 119.777 119.914 0.042 0.000 2.490 23 V HA -0.258 3.862 4.120 0.000 0.000 0.250 23 V C 2.556 178.660 176.094 0.017 0.000 1.061 23 V CA 1.610 63.920 62.300 0.016 0.000 1.064 23 V CB -0.764 31.056 31.823 -0.005 0.000 0.670 23 V HN 0.540 nan 8.190 nan 0.000 0.461 24 L N 0.378 121.605 121.223 0.008 0.000 2.046 24 L HA -0.172 4.168 4.340 0.000 0.000 0.208 24 L C 2.362 179.193 176.870 -0.064 0.000 1.077 24 L CA 2.197 57.021 54.840 -0.026 0.000 0.747 24 L CB -0.727 41.317 42.059 -0.027 0.000 0.896 24 L HN 0.227 nan 8.230 nan 0.000 0.432 25 K N -0.884 119.500 120.400 -0.025 0.000 2.057 25 K HA -0.128 4.192 4.320 0.000 0.000 0.206 25 K C 2.129 178.742 176.600 0.023 0.000 1.050 25 K CA 1.217 57.443 56.287 -0.103 0.000 0.935 25 K CB -0.298 32.085 32.500 -0.194 0.000 0.715 25 K HN 0.367 nan 8.250 nan 0.000 0.439 26 L N 0.935 122.316 121.223 0.263 0.000 2.187 26 L HA -0.167 4.173 4.340 0.000 0.000 0.213 26 L C 1.637 178.550 176.870 0.072 0.000 1.100 26 L CA 1.688 56.666 54.840 0.229 0.000 0.765 26 L CB -0.377 41.707 42.059 0.041 0.000 0.904 26 L HN 0.246 nan 8.230 nan 0.000 0.437 27 S N -0.475 115.222 115.700 -0.005 0.000 2.414 27 S HA -0.060 4.410 4.470 0.000 0.000 0.227 27 S C 1.758 176.302 174.600 -0.093 0.000 1.022 27 S CA 0.577 58.763 58.200 -0.022 0.000 0.958 27 S CB 0.122 63.304 63.200 -0.030 0.000 0.797 27 S HN 0.442 nan 8.310 nan 0.000 0.493 28 K N 1.837 122.051 120.400 -0.310 0.000 2.103 28 K HA 0.163 4.483 4.320 0.000 0.000 0.204 28 K C 2.288 178.650 176.600 -0.397 0.000 1.052 28 K CA 1.035 56.982 56.287 -0.567 0.000 0.945 28 K CB -0.459 31.196 32.500 -1.409 0.000 0.722 28 K HN 0.333 nan 8.250 nan 0.000 0.443 29 A N 2.007 124.693 122.820 -0.224 0.000 1.855 29 A HA -0.096 4.224 4.320 0.000 0.000 0.215 29 A C 2.289 179.989 177.584 0.194 0.000 1.191 29 A CA 1.110 53.277 52.037 0.216 0.000 0.613 29 A CB -0.621 18.592 19.000 0.355 0.000 0.829 29 A HN 0.148 nan 8.150 nan 0.000 0.442 30 I N -0.204 120.453 120.570 0.145 0.000 2.226 30 I HA -0.213 3.957 4.170 0.000 0.000 0.245 30 I C 2.667 178.986 176.117 0.337 0.000 1.100 30 I CA 1.186 62.603 61.300 0.194 0.000 1.374 30 I CB -0.541 37.588 38.000 0.216 0.000 1.057 30 I HN 0.409 nan 8.210 nan 0.000 0.413 31 G N -0.128 108.824 108.800 0.254 0.000 2.402 31 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 31 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 31 G C 1.659 176.705 174.900 0.243 0.000 1.162 31 G CA 1.247 46.506 45.100 0.265 0.000 0.777 31 G HN 0.269 nan 8.290 nan 0.000 0.539 32 T N 0.759 115.439 114.554 0.209 0.000 2.788 32 T HA -0.112 4.238 4.350 0.000 0.000 0.268 32 T C 1.890 176.717 174.700 0.212 0.000 1.044 32 T CA 1.065 63.296 62.100 0.217 0.000 1.139 32 T CB -0.258 68.791 68.868 0.302 0.000 0.867 32 T HN 0.283 nan 8.240 nan 0.000 0.454 33 F N 1.093 121.077 119.950 0.056 0.000 2.134 33 F HA -0.026 4.502 4.527 0.001 0.000 0.299 33 F C 1.515 177.272 175.800 -0.072 0.000 1.097 33 F CA 1.076 59.041 58.000 -0.059 0.000 1.264 33 F CB -0.423 38.459 39.000 -0.197 0.000 1.001 33 F HN 0.097 nan 8.300 nan 0.000 0.479 34 F N 0.879 120.802 119.950 -0.046 0.000 2.456 34 F HA 0.323 4.851 4.527 0.002 0.000 0.298 34 F C 1.474 177.205 175.800 -0.115 0.000 1.104 34 F CA 0.908 58.810 58.000 -0.163 0.000 1.435 34 F CB -0.729 38.292 39.000 0.035 0.000 1.078 34 F HN 0.167 nan 8.300 nan 0.000 0.546 35 G N 0.583 109.464 108.800 0.135 0.000 2.662 35 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 35 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 35 G C -0.668 174.284 174.900 0.087 0.000 1.271 35 G CA -1.147 44.000 45.100 0.078 0.000 0.816 35 G HN 0.132 nan 8.290 nan 0.000 0.608 36 K N 0.705 121.140 120.400 0.057 0.000 2.382 36 K HA 0.368 4.688 4.320 0.000 0.000 0.275 36 K C 1.129 177.750 176.600 0.036 0.000 1.009 36 K CA 0.514 56.828 56.287 0.045 0.000 0.970 36 K CB 0.181 32.699 32.500 0.029 0.000 0.934 36 K HN 0.768 nan 8.250 nan 0.000 0.479 37 N N -0.483 118.237 118.700 0.033 0.000 2.828 37 N HA -0.215 4.525 4.740 0.000 0.000 0.248 37 N C -0.844 174.686 175.510 0.034 0.000 1.044 37 N CA 0.739 53.806 53.050 0.029 0.000 0.851 37 N CB -0.954 37.542 38.487 0.015 0.000 1.136 37 N HN 0.677 nan 8.380 nan 0.000 0.572 38 S N 0.113 115.837 115.700 0.040 0.000 2.565 38 S HA 0.348 4.819 4.470 0.000 0.000 0.274 38 S C 0.044 174.658 174.600 0.022 0.000 1.309 38 S CA -0.562 57.649 58.200 0.019 0.000 1.043 38 S CB 1.741 64.959 63.200 0.030 0.000 0.939 38 S HN 0.123 nan 8.310 nan 0.000 0.504 39 K N 2.374 122.782 120.400 0.014 0.000 2.267 39 K HA 0.400 4.720 4.320 0.000 0.000 0.282 39 K C -0.848 175.809 176.600 0.095 0.000 1.078 39 K CA -0.348 56.001 56.287 0.104 0.000 0.903 39 K CB 0.441 32.940 32.500 -0.003 0.000 1.111 39 K HN 0.511 nan 8.250 nan 0.000 0.475 40 I N 4.143 124.770 120.570 0.096 0.000 2.406 40 I HA 0.243 4.413 4.170 0.000 0.000 0.290 40 I C -0.204 175.837 176.117 -0.127 0.000 0.999 40 I CA -0.795 60.439 61.300 -0.109 0.000 1.124 40 I CB 1.408 39.285 38.000 -0.205 0.000 1.289 40 I HN 0.549 nan 8.210 nan 0.000 0.441 41 L N 7.154 128.105 121.223 -0.453 0.000 2.276 41 L HA 0.489 4.829 4.340 0.000 0.000 0.286 41 L C -0.821 175.896 176.870 -0.256 0.000 1.061 41 L CA -0.410 54.085 54.840 -0.574 0.000 0.807 41 L CB 1.528 42.894 42.059 -1.156 0.000 1.177 41 L HN 0.258 nan 8.230 nan 0.000 0.429 42 V N 4.862 124.694 119.914 -0.137 0.000 2.417 42 V HA 0.762 4.882 4.120 0.000 0.000 0.291 42 V C 0.520 176.576 176.094 -0.063 0.000 1.024 42 V CA -0.379 61.877 62.300 -0.072 0.000 0.861 42 V CB 1.331 33.136 31.823 -0.030 0.000 0.985 42 V HN 0.950 nan 8.190 nan 0.000 0.436 43 G N 4.275 113.043 108.800 -0.054 0.000 2.798 43 G HA2 0.889 4.850 3.960 0.000 0.000 0.286 43 G HA3 0.889 4.850 3.960 0.000 0.000 0.286 43 G C -1.194 173.690 174.900 -0.026 0.000 1.389 43 G CA -0.939 44.134 45.100 -0.044 0.000 0.894 43 G HN 0.847 nan 8.290 nan 0.000 0.488 44 R N -0.697 119.790 120.500 -0.022 0.000 2.692 44 R HA 0.538 4.878 4.340 0.000 0.000 0.269 44 R C -1.363 174.934 176.300 -0.004 0.000 1.030 44 R CA -0.730 55.365 56.100 -0.009 0.000 0.882 44 R CB 1.547 31.845 30.300 -0.003 0.000 1.250 44 R HN 0.605 nan 8.270 nan 0.000 0.465 45 D N 0.756 121.164 120.400 0.013 0.000 2.475 45 D HA 0.024 4.664 4.640 0.000 0.000 0.286 45 D C 0.600 176.921 176.300 0.036 0.000 1.205 45 D CA -0.625 53.392 54.000 0.028 0.000 1.092 45 D CB 0.174 41.006 40.800 0.053 0.000 1.147 45 D HN 0.201 nan 8.370 nan 0.000 0.575 46 V N -0.887 119.064 119.914 0.061 0.000 3.541 46 V HA 0.090 4.210 4.120 0.000 0.000 0.267 46 V C 0.805 176.912 176.094 0.022 0.000 1.213 46 V CA 0.212 62.523 62.300 0.018 0.000 1.149 46 V CB -0.810 30.990 31.823 -0.038 0.000 0.822 46 V HN 0.335 nan 8.190 nan 0.000 0.462 47 R N -0.276 120.287 120.500 0.104 0.000 2.802 47 R HA 0.035 4.375 4.340 0.000 0.000 0.264 47 R C 1.844 178.180 176.300 0.060 0.000 0.996 47 R CA 0.450 56.627 56.100 0.129 0.000 1.123 47 R CB 0.058 30.452 30.300 0.157 0.000 0.996 47 R HN 0.365 nan 8.270 nan 0.000 0.444 48 A N 1.986 124.849 122.820 0.071 0.000 1.915 48 A HA -0.198 4.122 4.320 0.000 0.000 0.220 48 A C 1.869 179.463 177.584 0.016 0.000 1.198 48 A CA 2.156 54.213 52.037 0.034 0.000 0.647 48 A CB -0.974 18.052 19.000 0.043 0.000 0.825 48 A HN 0.870 nan 8.150 nan 0.000 0.456 49 G N -1.507 107.304 108.800 0.018 0.000 3.314 49 G HA2 0.361 4.321 3.960 0.000 0.000 0.238 49 G HA3 0.361 4.321 3.960 0.000 0.000 0.238 49 G C 1.144 176.046 174.900 0.004 0.000 1.184 49 G CA 0.938 46.041 45.100 0.005 0.000 0.806 49 G HN 0.731 nan 8.290 nan 0.000 0.536 50 G N 1.473 110.277 108.800 0.007 0.000 2.802 50 G HA2 -0.391 3.569 3.960 0.000 0.000 0.222 50 G HA3 -0.391 3.569 3.960 0.000 0.000 0.222 50 G C 1.293 176.192 174.900 -0.002 0.000 1.248 50 G CA 1.606 46.708 45.100 0.004 0.000 0.787 50 G HN 0.408 nan 8.290 nan 0.000 0.643 51 D N -0.716 119.681 120.400 -0.005 0.000 2.097 51 D HA -0.039 4.601 4.640 0.000 0.000 0.197 51 D C 2.404 178.700 176.300 -0.007 0.000 0.984 51 D CA 0.942 54.938 54.000 -0.007 0.000 0.826 51 D CB -0.214 40.581 40.800 -0.008 0.000 0.973 51 D HN 0.220 nan 8.370 nan 0.000 0.460 52 M N 0.205 119.801 119.600 -0.006 0.000 2.088 52 M HA -0.218 4.262 4.480 0.000 0.000 0.256 52 M C 1.870 178.166 176.300 -0.006 0.000 1.071 52 M CA 1.553 56.849 55.300 -0.007 0.000 1.097 52 M CB -0.350 32.246 32.600 -0.007 0.000 1.315 52 M HN 0.108 nan 8.290 nan 0.000 0.406 53 L N -0.453 120.767 121.223 -0.006 0.000 2.131 53 L HA -0.201 4.139 4.340 0.000 0.000 0.210 53 L C 2.384 179.250 176.870 -0.005 0.000 1.092 53 L CA 0.819 55.655 54.840 -0.006 0.000 0.759 53 L CB -0.682 41.374 42.059 -0.005 0.000 0.903 53 L HN 0.225 nan 8.230 nan 0.000 0.435 54 V N -0.328 119.583 119.914 -0.005 0.000 2.427 54 V HA -0.210 3.910 4.120 0.000 0.000 0.248 54 V C 2.529 178.618 176.094 -0.008 0.000 1.051 54 V CA 1.397 63.693 62.300 -0.006 0.000 1.048 54 V CB -0.417 31.401 31.823 -0.008 0.000 0.666 54 V HN 0.391 nan 8.190 nan 0.000 0.456 55 K N -0.159 120.236 120.400 -0.008 0.000 2.097 55 K HA -0.051 4.269 4.320 0.000 0.000 0.205 55 K C 2.063 178.657 176.600 -0.010 0.000 1.050 55 K CA 1.172 57.453 56.287 -0.009 0.000 0.938 55 K CB -0.382 32.113 32.500 -0.009 0.000 0.718 55 K HN 0.339 nan 8.250 nan 0.000 0.442 56 I N 0.988 121.553 120.570 -0.009 0.000 2.202 56 I HA -0.198 3.973 4.170 0.000 0.000 0.242 56 I C 2.494 178.604 176.117 -0.012 0.000 1.091 56 I CA 0.938 62.231 61.300 -0.010 0.000 1.368 56 I CB -1.137 36.857 38.000 -0.009 0.000 1.058 56 I HN -0.162 nan 8.210 nan 0.000 0.410 57 V N 1.116 121.026 119.914 -0.007 0.000 2.255 57 V HA -0.274 3.846 4.120 0.000 0.000 0.247 57 V C 2.503 178.596 176.094 -0.002 0.000 1.051 57 V CA 1.830 64.129 62.300 -0.001 0.000 1.018 57 V CB -0.659 31.168 31.823 0.007 0.000 0.641 57 V HN 0.421 nan 8.190 nan 0.000 0.445 58 E N 0.103 120.300 120.200 -0.005 0.000 2.085 58 E HA -0.180 4.170 4.350 0.000 0.000 0.194 58 E C 2.309 178.902 176.600 -0.011 0.000 0.994 58 E CA 1.305 57.700 56.400 -0.008 0.000 0.801 58 E CB -0.547 29.145 29.700 -0.014 0.000 0.743 58 E HN 0.656 nan 8.360 nan 0.000 0.453 59 G N 0.770 109.562 108.800 -0.013 0.000 2.418 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 59 G C 1.578 176.466 174.900 -0.021 0.000 1.158 59 G CA 0.801 45.892 45.100 -0.014 0.000 0.771 59 G HN 0.388 nan 8.290 nan 0.000 0.545 60 G N 0.868 109.651 108.800 -0.028 0.000 2.418 60 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 60 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 60 G C 1.803 176.677 174.900 -0.043 0.000 1.158 60 G CA 0.748 45.816 45.100 -0.052 0.000 0.771 60 G HN 0.425 nan 8.290 nan 0.000 0.545 61 L N -0.072 121.145 121.223 -0.010 0.000 2.141 61 L HA 0.063 4.403 4.340 0.000 0.000 0.209 61 L C 2.833 179.710 176.870 0.012 0.000 1.094 61 L CA 0.285 55.135 54.840 0.017 0.000 0.763 61 L CB -0.322 41.759 42.059 0.037 0.000 0.908 61 L HN 0.177 nan 8.230 nan 0.000 0.437 62 L N -0.433 120.790 121.223 -0.000 0.000 2.027 62 L HA -0.182 4.158 4.340 0.000 0.000 0.206 62 L C 2.880 179.752 176.870 0.003 0.000 1.074 62 L CA 1.489 56.329 54.840 -0.000 0.000 0.745 62 L CB -0.747 41.309 42.059 -0.006 0.000 0.898 62 L HN 0.388 nan 8.230 nan 0.000 0.433 63 S N 0.115 115.812 115.700 -0.005 0.000 2.440 63 S HA -0.140 4.330 4.470 0.000 0.000 0.240 63 S C 1.389 175.995 174.600 0.009 0.000 1.014 63 S CA 1.279 59.479 58.200 -0.001 0.000 0.980 63 S CB -0.857 62.331 63.200 -0.021 0.000 0.775 63 S HN 0.373 nan 8.310 nan 0.000 0.499 64 V N -2.907 117.011 119.914 0.007 0.000 3.043 64 V HA 0.765 4.885 4.120 0.000 0.000 0.357 64 V C 1.174 177.294 176.094 0.044 0.000 1.372 64 V CA -0.298 62.022 62.300 0.032 0.000 1.214 64 V CB -0.864 30.978 31.823 0.031 0.000 1.224 64 V HN 0.716 nan 8.190 nan 0.000 0.507 65 G N 0.303 109.120 108.800 0.028 0.000 2.198 65 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 65 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 65 G C 0.055 174.976 174.900 0.034 0.000 1.025 65 G CA 0.288 45.402 45.100 0.024 0.000 0.769 65 G HN 0.801 nan 8.290 nan 0.000 0.507 66 V N 0.225 120.164 119.914 0.042 0.000 2.607 66 V HA 0.357 4.477 4.120 0.000 0.000 0.289 66 V C 0.876 176.995 176.094 0.042 0.000 1.053 66 V CA -0.445 61.887 62.300 0.053 0.000 0.996 66 V CB 1.897 33.761 31.823 0.068 0.000 0.995 66 V HN 0.390 nan 8.190 nan 0.000 0.476 67 E N 3.245 123.484 120.200 0.065 0.000 1.996 67 E HA 0.283 4.633 4.350 0.000 0.000 0.280 67 E C -1.053 175.619 176.600 0.120 0.000 1.092 67 E CA -0.354 56.090 56.400 0.074 0.000 0.862 67 E CB 1.124 30.905 29.700 0.135 0.000 1.066 67 E HN 0.505 nan 8.360 nan 0.000 0.396 68 V N 5.442 125.361 119.914 0.009 0.000 2.583 68 V HA 0.140 4.260 4.120 0.000 0.000 0.287 68 V C -0.579 175.452 176.094 -0.104 0.000 1.051 68 V CA -0.148 62.163 62.300 0.017 0.000 1.010 68 V CB 0.256 32.066 31.823 -0.022 0.000 0.988 68 V HN 0.506 nan 8.190 nan 0.000 0.478 69 Y N 1.648 121.942 120.300 -0.009 0.000 2.376 69 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 69 Y C 0.094 175.955 175.900 -0.067 0.000 0.965 69 Y CA -1.060 57.038 58.100 -0.003 0.000 1.078 69 Y CB 1.654 40.158 38.460 0.073 0.000 1.193 69 Y HN 0.547 nan 8.280 nan 0.000 0.452 70 D N 1.902 122.348 120.400 0.076 0.000 2.329 70 D HA 0.276 4.916 4.640 0.000 0.000 0.232 70 D C 0.503 176.823 176.300 0.032 0.000 1.088 70 D CA 0.013 54.027 54.000 0.024 0.000 0.835 70 D CB 1.674 42.475 40.800 0.002 0.000 1.078 70 D HN 0.938 nan 8.370 nan 0.000 0.495 71 G N 2.225 111.021 108.800 -0.006 0.000 3.337 71 G HA2 0.412 4.372 3.960 0.000 0.000 0.246 71 G HA3 0.412 4.372 3.960 0.000 0.000 0.246 71 G C 0.906 175.801 174.900 -0.008 0.000 1.131 71 G CA 0.320 45.416 45.100 -0.007 0.000 0.773 71 G HN 0.822 nan 8.290 nan 0.000 0.544 72 G N 0.762 109.557 108.800 -0.007 0.000 2.578 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.275 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.275 72 G C 0.279 175.170 174.900 -0.015 0.000 1.271 72 G CA 0.093 45.189 45.100 -0.007 0.000 0.941 72 G HN 0.423 nan 8.290 nan 0.000 0.564 73 M N 1.165 120.758 119.600 -0.012 0.000 2.185 73 M HA 0.554 5.034 4.480 0.000 0.000 0.357 73 M C 0.490 176.774 176.300 -0.026 0.000 1.260 73 M CA 0.602 55.892 55.300 -0.016 0.000 1.124 73 M CB 1.100 33.693 32.600 -0.011 0.000 1.600 73 M HN 1.593 nan 8.290 nan 0.000 0.467 74 A N 4.752 127.546 122.820 -0.042 0.000 2.586 74 A HA 0.778 5.098 4.320 0.000 0.000 0.291 74 A C -3.049 174.472 177.584 -0.105 0.000 1.062 74 A CA -1.310 50.682 52.037 -0.076 0.000 0.666 74 A CB 1.059 20.000 19.000 -0.097 0.000 1.281 74 A HN 0.441 nan 8.150 nan 0.000 0.421 75 P HA 0.247 nan 4.420 nan 0.000 0.269 75 P C 0.833 178.020 177.300 -0.188 0.000 1.215 75 P CA 0.285 63.280 63.100 -0.174 0.000 0.780 75 P CB 0.632 32.190 31.700 -0.237 0.000 0.898 76 T N 2.902 117.391 114.554 -0.109 0.000 2.746 76 T HA -0.073 4.278 4.350 0.000 0.000 0.267 76 T C -0.949 173.700 174.700 -0.086 0.000 1.039 76 T CA 2.035 64.092 62.100 -0.073 0.000 1.142 76 T CB -1.691 67.166 68.868 -0.019 0.000 0.866 76 T HN 0.518 nan 8.240 nan 0.000 0.444 77 P HA -0.043 nan 4.420 nan 0.000 0.216 77 P C 1.425 178.647 177.300 -0.130 0.000 1.150 77 P CA 1.234 64.338 63.100 0.007 0.000 0.837 77 P CB -0.183 31.613 31.700 0.159 0.000 0.786 78 A N -0.635 121.793 122.820 -0.654 0.000 1.858 78 A HA -0.162 4.158 4.320 0.000 0.000 0.216 78 A C 2.078 179.545 177.584 -0.195 0.000 1.190 78 A CA 1.429 52.946 52.037 -0.866 0.000 0.617 78 A CB -1.608 16.765 19.000 -1.046 0.000 0.827 78 A HN 0.045 nan 8.150 nan 0.000 0.443 79 L N -0.006 121.120 121.223 -0.160 0.000 2.017 79 L HA -0.204 4.136 4.340 0.000 0.000 0.208 79 L C 2.698 179.545 176.870 -0.039 0.000 1.073 79 L CA 2.078 56.866 54.840 -0.086 0.000 0.745 79 L CB -1.599 40.408 42.059 -0.087 0.000 0.894 79 L HN 0.514 nan 8.230 nan 0.000 0.432 80 Q N -1.994 117.799 119.800 -0.011 0.000 2.061 80 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 80 Q C 2.194 178.226 176.000 0.053 0.000 0.984 80 Q CA 1.918 57.736 55.803 0.025 0.000 0.846 80 Q CB -0.422 28.342 28.738 0.044 0.000 0.902 80 Q HN 0.450 nan 8.270 nan 0.000 0.421 81 Y N 0.923 121.219 120.300 -0.005 0.000 2.207 81 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 81 Y C 2.148 178.081 175.900 0.055 0.000 1.156 81 Y CA 1.209 59.327 58.100 0.030 0.000 1.182 81 Y CB -0.412 38.141 38.460 0.154 0.000 0.979 81 Y HN 0.109 nan 8.280 nan 0.000 0.521 82 A N -0.598 122.245 122.820 0.039 0.000 1.858 82 A HA -0.192 4.129 4.320 0.000 0.000 0.216 82 A C 2.424 180.032 177.584 0.039 0.000 1.190 82 A CA 2.002 54.053 52.037 0.023 0.000 0.617 82 A CB -1.579 17.450 19.000 0.049 0.000 0.827 82 A HN 0.432 nan 8.150 nan 0.000 0.443 83 V N 0.339 120.267 119.914 0.024 0.000 2.490 83 V HA -0.241 3.879 4.120 0.000 0.000 0.250 83 V C 2.339 178.445 176.094 0.020 0.000 1.061 83 V CA 2.882 65.240 62.300 0.097 0.000 1.064 83 V CB -0.605 31.223 31.823 0.009 0.000 0.670 83 V HN 0.684 nan 8.190 nan 0.000 0.461 84 K N 0.120 120.479 120.400 -0.069 0.000 2.026 84 K HA -0.176 4.144 4.320 0.000 0.000 0.208 84 K C 1.967 178.455 176.600 -0.185 0.000 1.048 84 K CA 2.215 58.431 56.287 -0.119 0.000 0.929 84 K CB -0.319 32.084 32.500 -0.162 0.000 0.713 84 K HN 0.690 nan 8.250 nan 0.000 0.439 85 T N -2.057 112.305 114.554 -0.320 0.000 3.023 85 T HA 0.116 4.466 4.350 0.000 0.000 0.253 85 T C 1.220 175.811 174.700 -0.182 0.000 1.038 85 T CA -0.309 61.622 62.100 -0.281 0.000 0.962 85 T CB 0.366 68.968 68.868 -0.443 0.000 1.018 85 T HN 0.035 nan 8.240 nan 0.000 0.521 86 L N 1.295 122.435 121.223 -0.138 0.000 2.607 86 L HA 0.556 4.896 4.340 0.000 0.000 0.228 86 L C 1.889 178.573 176.870 -0.311 0.000 1.123 86 L CA 0.827 55.579 54.840 -0.147 0.000 0.890 86 L CB -0.317 41.734 42.059 -0.014 0.000 1.103 86 L HN 0.642 nan 8.230 nan 0.000 0.468 87 G N -2.400 106.249 108.800 -0.252 0.000 2.176 87 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 87 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 87 G C 0.239 174.932 174.900 -0.344 0.000 0.986 87 G CA -0.133 44.787 45.100 -0.300 0.000 0.643 87 G HN 0.219 nan 8.290 nan 0.000 0.522 88 Y N 1.184 121.376 120.300 -0.180 0.000 2.511 88 Y HA 0.299 4.849 4.550 0.000 0.000 0.347 88 Y C 1.579 177.384 175.900 -0.158 0.000 1.257 88 Y CA 0.564 58.544 58.100 -0.200 0.000 1.469 88 Y CB 0.494 38.826 38.460 -0.213 0.000 1.353 88 Y HN 0.043 nan 8.280 nan 0.000 0.617 89 D N 0.419 120.814 120.400 -0.008 0.000 2.349 89 D HA 0.207 4.847 4.640 0.000 0.000 0.215 89 D C 0.725 176.943 176.300 -0.137 0.000 1.016 89 D CA 1.030 54.989 54.000 -0.069 0.000 0.870 89 D CB 0.423 41.161 40.800 -0.102 0.000 0.917 89 D HN 0.763 nan 8.370 nan 0.000 0.524 90 G N -1.073 107.605 108.800 -0.204 0.000 2.359 90 G HA2 0.406 4.366 3.960 0.000 0.000 0.293 90 G HA3 0.406 4.366 3.960 0.000 0.000 0.293 90 G C -0.958 173.776 174.900 -0.277 0.000 1.300 90 G CA -0.340 44.639 45.100 -0.202 0.000 0.888 90 G HN 0.295 nan 8.290 nan 0.000 0.541 91 G N -2.216 106.523 108.800 -0.101 0.000 2.623 91 G HA2 0.829 4.789 3.960 0.000 0.000 0.290 91 G HA3 0.829 4.789 3.960 0.000 0.000 0.290 91 G C -1.458 173.477 174.900 0.059 0.000 1.437 91 G CA 0.340 45.377 45.100 -0.104 0.000 0.798 91 G HN 2.048 nan 8.290 nan 0.000 0.488 92 V N -0.020 119.912 119.914 0.030 0.000 2.525 92 V HA 0.755 4.875 4.120 0.000 0.000 0.299 92 V C -1.080 175.029 176.094 0.025 0.000 1.034 92 V CA -0.649 61.697 62.300 0.077 0.000 0.863 92 V CB 1.397 33.290 31.823 0.116 0.000 0.999 92 V HN 0.748 nan 8.190 nan 0.000 0.423 93 V N 7.619 127.551 119.914 0.030 0.000 2.427 93 V HA 0.515 4.635 4.120 0.000 0.000 0.286 93 V C -0.096 176.007 176.094 0.015 0.000 1.034 93 V CA -0.517 61.789 62.300 0.010 0.000 0.893 93 V CB 1.493 33.320 31.823 0.007 0.000 0.982 93 V HN 0.792 nan 8.190 nan 0.000 0.452 94 I N 4.593 125.168 120.570 0.007 0.000 2.281 94 I HA 0.526 4.696 4.170 0.000 0.000 0.293 94 I C 0.390 176.516 176.117 0.015 0.000 1.085 94 I CA 0.864 62.169 61.300 0.008 0.000 1.257 94 I CB 0.692 38.695 38.000 0.005 0.000 1.430 94 I HN 0.783 nan 8.210 nan 0.000 0.489 95 T N 3.862 118.425 114.554 0.016 0.000 2.830 95 T HA 0.710 5.060 4.350 0.000 0.000 0.322 95 T C -0.569 174.137 174.700 0.010 0.000 1.501 95 T CA -0.232 61.880 62.100 0.021 0.000 1.036 95 T CB 1.319 70.198 68.868 0.019 0.000 1.379 95 T HN 0.419 nan 8.240 nan 0.000 0.493 96 A N 2.216 125.036 122.820 0.000 0.000 2.637 96 A HA 0.687 5.007 4.320 0.000 0.000 0.293 96 A C 1.253 178.748 177.584 -0.149 0.000 1.216 96 A CA 0.977 52.986 52.037 -0.045 0.000 0.956 96 A CB -0.722 18.286 19.000 0.014 0.000 1.174 96 A HN 1.498 nan 8.150 nan 0.000 0.525 97 S N 0.353 116.009 115.700 -0.074 0.000 4.157 97 S HA -0.378 4.092 4.470 0.000 0.000 0.539 97 S C 1.602 176.157 174.600 -0.075 0.000 1.854 97 S CA 2.393 60.569 58.200 -0.040 0.000 4.235 97 S CB -1.263 61.954 63.200 0.028 0.000 0.383 97 S HN 1.208 nan 8.310 nan 0.000 0.457 98 H N 1.217 120.249 119.070 -0.064 0.000 2.654 98 H HA 0.411 4.967 4.556 -0.001 0.000 0.264 98 H C 0.650 175.886 175.328 -0.154 0.000 0.954 98 H CA 0.289 56.279 56.048 -0.096 0.000 1.199 98 H CB -0.903 28.825 29.762 -0.057 0.000 1.446 98 H HN 0.382 nan 8.280 nan 0.000 0.516 99 N N 3.735 122.018 118.700 -0.694 0.000 2.236 99 N HA -0.010 4.730 4.740 0.000 0.000 0.238 99 N C -2.310 173.019 175.510 -0.301 0.000 1.244 99 N CA -0.489 52.237 53.050 -0.539 0.000 0.848 99 N CB 0.038 38.136 38.487 -0.647 0.000 1.094 99 N HN 0.224 nan 8.380 nan 0.000 0.448 100 P HA -0.049 nan 4.420 nan 0.000 0.271 100 P C 0.062 177.387 177.300 0.043 0.000 1.233 100 P CA 0.015 63.078 63.100 -0.062 0.000 0.795 100 P CB 0.361 32.094 31.700 0.055 0.000 0.936 101 A N 3.268 126.122 122.820 0.057 0.000 1.958 101 A HA -0.152 4.168 4.320 0.000 0.000 0.221 101 A C -0.365 177.348 177.584 0.214 0.000 1.178 101 A CA 1.943 54.116 52.037 0.226 0.000 0.642 101 A CB -2.465 16.756 19.000 0.367 0.000 0.816 101 A HN 0.569 nan 8.150 nan 0.000 0.453 102 P HA -0.003 nan 4.420 nan 0.000 0.242 102 P C -0.260 177.012 177.300 -0.048 0.000 1.197 102 P CA 0.504 63.634 63.100 0.051 0.000 0.765 102 P CB -0.157 31.533 31.700 -0.016 0.000 0.936 103 Y N 0.455 120.754 120.300 -0.002 0.000 2.354 103 Y HA 0.431 4.980 4.550 -0.001 0.000 0.322 103 Y C 1.089 176.980 175.900 -0.016 0.000 1.253 103 Y CA -0.130 57.956 58.100 -0.025 0.000 1.272 103 Y CB 0.995 39.416 38.460 -0.064 0.000 1.255 103 Y HN -0.133 nan 8.280 nan 0.000 0.500 104 N N -1.012 117.761 118.700 0.121 0.000 2.961 104 N HA 0.659 5.399 4.740 0.000 0.000 0.245 104 N C -1.230 174.303 175.510 0.038 0.000 1.404 104 N CA -0.494 52.596 53.050 0.066 0.000 0.880 104 N CB 2.052 40.561 38.487 0.036 0.000 1.461 104 N HN 0.826 nan 8.380 nan 0.000 0.510 105 G N 0.249 109.056 108.800 0.011 0.000 2.561 105 G HA2 0.472 4.432 3.960 0.000 0.000 0.310 105 G HA3 0.472 4.432 3.960 0.000 0.000 0.310 105 G C -2.033 172.849 174.900 -0.031 0.000 1.292 105 G CA -0.419 44.669 45.100 -0.020 0.000 0.811 105 G HN 0.359 nan 8.290 nan 0.000 0.482 106 I N 0.850 121.382 120.570 -0.064 0.000 2.447 106 I HA 0.455 4.625 4.170 0.000 0.000 0.287 106 I C -0.372 175.746 176.117 0.001 0.000 1.023 106 I CA -0.637 60.638 61.300 -0.042 0.000 1.083 106 I CB 1.576 39.525 38.000 -0.085 0.000 1.245 106 I HN 0.368 nan 8.210 nan 0.000 0.434 107 K N 4.218 124.652 120.400 0.056 0.000 2.203 107 K HA 0.692 5.012 4.320 0.000 0.000 0.251 107 K C -0.906 175.779 176.600 0.142 0.000 0.944 107 K CA -0.669 55.686 56.287 0.113 0.000 0.829 107 K CB 3.048 35.597 32.500 0.081 0.000 1.125 107 K HN 0.431 nan 8.250 nan 0.000 0.430 108 V N 2.735 122.762 119.914 0.189 0.000 2.483 108 V HA 0.478 4.598 4.120 0.000 0.000 0.297 108 V C -1.066 175.144 176.094 0.194 0.000 1.027 108 V CA -0.707 61.718 62.300 0.208 0.000 0.855 108 V CB 1.570 33.526 31.823 0.222 0.000 0.995 108 V HN 0.505 nan 8.190 nan 0.000 0.424 109 V N 4.884 124.928 119.914 0.216 0.000 2.394 109 V HA 0.609 4.729 4.120 0.000 0.000 0.282 109 V C 0.008 176.287 176.094 0.307 0.000 1.031 109 V CA 0.094 62.510 62.300 0.193 0.000 0.881 109 V CB 1.361 33.250 31.823 0.110 0.000 0.982 109 V HN 1.121 nan 8.190 nan 0.000 0.451 110 D N 4.162 124.734 120.400 0.287 0.000 2.414 110 D HA 0.169 4.809 4.640 0.000 0.000 0.251 110 D C 1.353 177.804 176.300 0.251 0.000 1.252 110 D CA 0.240 54.457 54.000 0.361 0.000 0.999 110 D CB 1.067 42.037 40.800 0.284 0.000 1.093 110 D HN 0.742 nan 8.370 nan 0.000 0.515 111 K N -0.411 120.135 120.400 0.243 0.000 2.173 111 K HA -0.236 4.084 4.320 0.000 0.000 0.207 111 K C 0.861 177.518 176.600 0.095 0.000 1.046 111 K CA 2.089 58.461 56.287 0.140 0.000 0.929 111 K CB -0.117 32.454 32.500 0.119 0.000 0.720 111 K HN 0.531 nan 8.250 nan 0.000 0.453 112 D N -1.983 118.482 120.400 0.108 0.000 2.355 112 D HA 0.034 4.674 4.640 0.000 0.000 0.218 112 D C 1.151 177.498 176.300 0.079 0.000 1.004 112 D CA 0.853 54.907 54.000 0.091 0.000 0.880 112 D CB 0.240 41.104 40.800 0.107 0.000 0.911 112 D HN 0.407 nan 8.370 nan 0.000 0.528 113 G N -0.003 108.841 108.800 0.074 0.000 2.194 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 113 G C 0.171 175.103 174.900 0.052 0.000 0.987 113 G CA 0.162 45.294 45.100 0.053 0.000 0.635 113 G HN 0.422 nan 8.290 nan 0.000 0.520 114 I N 1.712 122.308 120.570 0.043 0.000 2.676 114 I HA 0.412 4.582 4.170 0.000 0.000 0.309 114 I C 0.728 176.864 176.117 0.032 0.000 0.990 114 I CA -1.250 60.034 61.300 -0.027 0.000 1.168 114 I CB 1.004 38.867 38.000 -0.229 0.000 1.343 114 I HN 0.115 nan 8.210 nan 0.000 0.482 115 E N 4.018 124.230 120.200 0.020 0.000 2.418 115 E HA 0.149 4.499 4.350 0.000 0.000 0.261 115 E C -0.185 176.490 176.600 0.125 0.000 1.070 115 E CA -0.305 56.140 56.400 0.075 0.000 0.931 115 E CB 0.675 30.412 29.700 0.062 0.000 0.954 115 E HN 0.515 nan 8.360 nan 0.000 0.439 116 I N -1.359 119.262 120.570 0.086 0.000 2.872 116 I HA 0.075 4.245 4.170 0.000 0.000 0.291 116 I C 0.556 176.683 176.117 0.017 0.000 1.216 116 I CA -0.379 60.949 61.300 0.047 0.000 1.424 116 I CB 0.189 38.116 38.000 -0.122 0.000 1.351 116 I HN 0.251 nan 8.210 nan 0.000 0.592 117 R N 3.399 123.899 120.500 -0.000 0.000 2.827 117 R HA 0.152 4.493 4.340 0.000 0.000 0.269 117 R C 1.231 177.438 176.300 -0.156 0.000 1.048 117 R CA -0.602 55.432 56.100 -0.111 0.000 1.173 117 R CB 0.373 30.537 30.300 -0.226 0.000 1.070 117 R HN 0.614 nan 8.270 nan 0.000 0.498 118 R N 1.832 122.246 120.500 -0.144 0.000 2.096 118 R HA -0.135 4.205 4.340 0.000 0.000 0.235 118 R C 1.695 177.897 176.300 -0.164 0.000 1.127 118 R CA 1.592 57.595 56.100 -0.161 0.000 0.968 118 R CB -0.553 29.688 30.300 -0.099 0.000 0.861 118 R HN 0.638 nan 8.270 nan 0.000 0.440 119 E N 0.906 121.032 120.200 -0.122 0.000 2.209 119 E HA -0.143 4.207 4.350 0.000 0.000 0.196 119 E C 1.708 178.242 176.600 -0.109 0.000 0.993 119 E CA 1.194 57.539 56.400 -0.090 0.000 0.819 119 E CB -0.132 29.530 29.700 -0.063 0.000 0.745 119 E HN 0.355 nan 8.360 nan 0.000 0.477 120 K N 0.492 120.796 120.400 -0.160 0.000 2.167 120 K HA -0.021 4.299 4.320 0.000 0.000 0.203 120 K C 1.893 178.204 176.600 -0.481 0.000 1.052 120 K CA 0.789 56.929 56.287 -0.245 0.000 0.956 120 K CB 0.049 32.429 32.500 -0.200 0.000 0.735 120 K HN 0.189 nan 8.250 nan 0.000 0.451 121 E N 1.136 121.025 120.200 -0.518 0.000 2.110 121 E HA -0.163 4.187 4.350 0.000 0.000 0.193 121 E C 1.538 177.916 176.600 -0.370 0.000 0.988 121 E CA 1.105 57.041 56.400 -0.772 0.000 0.804 121 E CB -0.173 28.966 29.700 -0.935 0.000 0.745 121 E HN 0.392 nan 8.360 nan 0.000 0.458 122 N N 0.708 119.283 118.700 -0.207 0.000 2.188 122 N HA -0.147 4.593 4.740 0.000 0.000 0.184 122 N C 1.695 177.190 175.510 -0.025 0.000 1.018 122 N CA 0.756 53.770 53.050 -0.058 0.000 0.858 122 N CB 0.021 38.490 38.487 -0.031 0.000 0.989 122 N HN 0.171 nan 8.380 nan 0.000 0.426 123 E N 1.000 121.160 120.200 -0.068 0.000 2.051 123 E HA -0.156 4.194 4.350 0.000 0.000 0.192 123 E C 1.967 178.572 176.600 0.009 0.000 0.991 123 E CA 0.866 57.271 56.400 0.009 0.000 0.799 123 E CB -0.064 29.686 29.700 0.083 0.000 0.748 123 E HN 0.370 nan 8.360 nan 0.000 0.449 124 I N 0.922 121.407 120.570 -0.142 0.000 2.179 124 I HA -0.277 3.893 4.170 0.000 0.000 0.242 124 I C 2.472 178.638 176.117 0.083 0.000 1.088 124 I CA 1.205 62.469 61.300 -0.060 0.000 1.357 124 I CB -0.181 37.707 38.000 -0.186 0.000 1.051 124 I HN 0.114 nan 8.210 nan 0.000 0.409 125 E N 0.748 120.989 120.200 0.069 0.000 2.085 125 E HA -0.307 4.043 4.350 0.000 0.000 0.194 125 E C 1.702 178.420 176.600 0.197 0.000 0.994 125 E CA 1.937 58.390 56.400 0.088 0.000 0.801 125 E CB -0.014 29.799 29.700 0.189 0.000 0.743 125 E HN 0.410 nan 8.360 nan 0.000 0.453 126 D N -0.324 120.202 120.400 0.210 0.000 2.084 126 D HA -0.160 4.481 4.640 0.000 0.000 0.194 126 D C 1.925 178.335 176.300 0.184 0.000 0.990 126 D CA 1.137 55.276 54.000 0.231 0.000 0.826 126 D CB -0.096 40.790 40.800 0.143 0.000 0.971 126 D HN 0.136 nan 8.370 nan 0.000 0.453 127 L N -0.475 120.839 121.223 0.152 0.000 2.013 127 L HA -0.166 4.174 4.340 0.000 0.000 0.212 127 L C 2.367 179.314 176.870 0.128 0.000 1.073 127 L CA 1.319 56.238 54.840 0.132 0.000 0.753 127 L CB -0.713 41.493 42.059 0.246 0.000 0.890 127 L HN 0.150 nan 8.230 nan 0.000 0.432 128 F N 0.479 120.456 119.950 0.045 0.000 2.043 128 F HA -0.304 4.223 4.527 0.000 0.000 0.297 128 F C 2.203 177.913 175.800 -0.150 0.000 1.121 128 F CA 1.738 59.720 58.000 -0.030 0.000 1.199 128 F CB -0.375 38.430 39.000 -0.325 0.000 0.968 128 F HN -0.129 nan 8.300 nan 0.000 0.478 129 F N 0.502 120.654 119.950 0.337 0.000 2.186 129 F HA -0.110 4.420 4.527 0.005 0.000 0.299 129 F C 2.764 178.549 175.800 -0.025 0.000 1.090 129 F CA 1.643 59.737 58.000 0.157 0.000 1.307 129 F CB -1.648 37.468 39.000 0.195 0.000 1.019 129 F HN 0.095 nan 8.300 nan 0.000 0.489 130 T N -2.838 111.776 114.554 0.100 0.000 3.113 130 T HA 0.007 4.357 4.350 0.000 0.000 0.256 130 T C 0.651 175.214 174.700 -0.229 0.000 1.131 130 T CA 0.440 62.522 62.100 -0.030 0.000 1.074 130 T CB -0.536 68.320 68.868 -0.020 0.000 0.944 130 T HN 0.428 nan 8.240 nan 0.000 0.516 131 E N 0.820 120.751 120.200 -0.449 0.000 2.440 131 E HA -0.195 4.155 4.350 0.000 0.000 0.246 131 E C -0.528 175.381 176.600 -1.151 0.000 1.165 131 E CA 0.145 55.896 56.400 -1.081 0.000 0.726 131 E CB -1.506 27.836 29.700 -0.596 0.000 1.271 131 E HN 0.657 nan 8.360 nan 0.000 0.397 132 R N 0.872 120.939 120.500 -0.722 0.000 2.429 132 R HA 0.252 4.592 4.340 0.000 0.000 0.302 132 R C -0.442 175.730 176.300 -0.214 0.000 1.268 132 R CA 0.125 56.016 56.100 -0.347 0.000 1.090 132 R CB 0.014 30.240 30.300 -0.123 0.000 1.102 132 R HN -0.053 nan 8.270 nan 0.000 0.522 133 F N 0.840 120.803 119.950 0.022 0.000 2.458 133 F HA 0.243 4.770 4.527 -0.000 0.000 0.336 133 F C 0.860 176.680 175.800 0.033 0.000 1.114 133 F CA -1.804 56.214 58.000 0.030 0.000 0.987 133 F CB 1.048 40.057 39.000 0.016 0.000 1.130 133 F HN 0.217 nan 8.300 nan 0.000 0.458 134 N N 2.030 120.879 118.700 0.248 0.000 3.059 134 N HA -0.021 4.719 4.740 0.000 0.000 0.321 134 N C -0.128 175.456 175.510 0.123 0.000 1.224 134 N CA 0.178 53.315 53.050 0.144 0.000 1.197 134 N CB -0.422 38.132 38.487 0.112 0.000 1.453 134 N HN 0.482 nan 8.380 nan 0.000 0.544 135 T N 1.519 116.158 114.554 0.141 0.000 2.888 135 T HA 0.203 4.553 4.350 0.000 0.000 0.301 135 T C 1.140 175.884 174.700 0.073 0.000 1.001 135 T CA -0.183 61.980 62.100 0.105 0.000 1.147 135 T CB 0.380 69.322 68.868 0.123 0.000 0.931 135 T HN 0.304 nan 8.240 nan 0.000 0.541 136 I N -0.174 120.427 120.570 0.052 0.000 2.793 136 I HA 0.618 4.788 4.170 0.000 0.000 0.313 136 I C 0.365 176.499 176.117 0.029 0.000 0.998 136 I CA -1.242 60.074 61.300 0.028 0.000 1.140 136 I CB 0.935 38.938 38.000 0.005 0.000 1.327 136 I HN 0.253 nan 8.210 nan 0.000 0.491 137 E N 3.616 123.810 120.200 -0.010 0.000 2.418 137 E HA -0.066 4.284 4.350 0.000 0.000 0.261 137 E C 0.729 177.280 176.600 -0.081 0.000 1.070 137 E CA -0.036 56.347 56.400 -0.028 0.000 0.931 137 E CB 0.550 30.161 29.700 -0.149 0.000 0.954 137 E HN 0.883 nan 8.360 nan 0.000 0.439 138 W N 2.105 123.411 121.300 0.011 0.000 2.342 138 W HA -0.218 4.441 4.660 -0.000 0.000 0.297 138 W C 1.243 177.765 176.519 0.006 0.000 1.213 138 W CA 1.548 58.898 57.345 0.008 0.000 1.251 138 W CB -1.341 28.122 29.460 0.006 0.000 1.136 138 W HN 0.393 nan 8.180 nan 0.000 0.526 139 S N 1.051 115.859 115.700 -1.488 0.000 2.474 139 S HA -0.126 4.344 4.470 0.000 0.000 0.235 139 S C 1.635 175.906 174.600 -0.549 0.000 0.997 139 S CA 1.151 58.543 58.200 -1.346 0.000 0.949 139 S CB -0.863 61.316 63.200 -1.701 0.000 0.766 139 S HN 0.351 nan 8.310 nan 0.000 0.517 140 S N -0.128 115.353 115.700 -0.365 0.000 2.578 140 S HA 0.375 4.845 4.470 0.000 0.000 0.231 140 S C 0.288 174.823 174.600 -0.109 0.000 0.994 140 S CA -0.539 57.544 58.200 -0.195 0.000 0.956 140 S CB -0.198 62.912 63.200 -0.150 0.000 0.870 140 S HN 0.289 nan 8.310 nan 0.000 0.494 141 L N 4.115 125.285 121.223 -0.088 0.000 2.648 141 L HA 0.414 4.754 4.340 0.000 0.000 0.238 141 L C 0.608 177.473 176.870 -0.008 0.000 1.316 141 L CA 0.397 55.226 54.840 -0.019 0.000 1.241 141 L CB -0.368 41.709 42.059 0.031 0.000 1.499 141 L HN 0.467 nan 8.230 nan 0.000 0.411 142 T N -3.722 110.815 114.554 -0.028 0.000 3.331 142 T HA 0.318 4.668 4.350 0.000 0.000 0.282 142 T C 0.453 175.140 174.700 -0.022 0.000 1.010 142 T CA -0.375 61.714 62.100 -0.018 0.000 0.928 142 T CB -0.168 68.682 68.868 -0.029 0.000 1.154 142 T HN 0.221 nan 8.240 nan 0.000 0.516 143 T N 1.993 116.533 114.554 -0.024 0.000 2.855 143 T HA 0.476 4.826 4.350 0.000 0.000 0.281 143 T C -0.425 174.250 174.700 -0.042 0.000 1.007 143 T CA -0.649 61.429 62.100 -0.035 0.000 1.009 143 T CB 2.164 71.009 68.868 -0.039 0.000 0.983 143 T HN 0.327 nan 8.240 nan 0.000 0.455 144 E N 1.102 121.267 120.200 -0.057 0.000 2.242 144 E HA 0.457 4.807 4.350 0.000 0.000 0.275 144 E C -0.126 176.411 176.600 -0.106 0.000 1.002 144 E CA -0.857 55.504 56.400 -0.065 0.000 0.841 144 E CB 1.758 31.423 29.700 -0.057 0.000 1.109 144 E HN 0.485 nan 8.360 nan 0.000 0.394 145 V N 1.022 120.874 119.914 -0.102 0.000 2.614 145 V HA 0.237 4.357 4.120 0.000 0.000 0.291 145 V C -0.377 175.603 176.094 -0.190 0.000 1.049 145 V CA -0.257 61.953 62.300 -0.150 0.000 1.038 145 V CB 0.585 32.351 31.823 -0.095 0.000 0.980 145 V HN 0.533 nan 8.190 nan 0.000 0.481 146 K N 4.439 124.629 120.400 -0.351 0.000 2.090 146 K HA 0.586 4.906 4.320 0.000 0.000 0.249 146 K C -0.308 176.197 176.600 -0.160 0.000 0.995 146 K CA -0.741 55.350 56.287 -0.326 0.000 0.914 146 K CB 1.263 33.390 32.500 -0.622 0.000 1.057 146 K HN 0.738 nan 8.250 nan 0.000 0.462 147 R N 0.965 121.449 120.500 -0.028 0.000 2.486 147 R HA 0.170 4.510 4.340 0.000 0.000 0.286 147 R C -0.653 175.748 176.300 0.169 0.000 0.999 147 R CA -0.626 55.507 56.100 0.055 0.000 0.993 147 R CB 1.108 31.429 30.300 0.035 0.000 1.084 147 R HN 0.430 nan 8.270 nan 0.000 0.487 148 E N 1.443 121.748 120.200 0.175 0.000 2.267 148 E HA 0.157 4.507 4.350 0.000 0.000 0.248 148 E C -1.037 175.633 176.600 0.116 0.000 0.899 148 E CA -0.347 56.174 56.400 0.202 0.000 0.764 148 E CB 0.789 30.628 29.700 0.230 0.000 1.227 148 E HN 0.391 nan 8.360 nan 0.000 0.421 149 D N 3.695 124.156 120.400 0.101 0.000 2.358 149 D HA 0.151 4.791 4.640 0.000 0.000 0.224 149 D C 0.588 176.935 176.300 0.078 0.000 1.123 149 D CA 0.134 54.179 54.000 0.075 0.000 0.833 149 D CB 0.368 41.205 40.800 0.061 0.000 0.946 149 D HN 0.408 nan 8.370 nan 0.000 0.505 150 R N -0.145 120.411 120.500 0.093 0.000 2.365 150 R HA 0.086 4.426 4.340 0.000 0.000 0.223 150 R C 2.083 178.456 176.300 0.121 0.000 0.899 150 R CA -0.016 56.143 56.100 0.099 0.000 1.059 150 R CB 0.470 30.827 30.300 0.096 0.000 1.086 150 R HN 0.020 nan 8.270 nan 0.000 0.522 151 V N 1.440 121.419 119.914 0.107 0.000 2.231 151 V HA -0.284 3.836 4.120 0.000 0.000 0.248 151 V C 1.847 178.029 176.094 0.146 0.000 1.054 151 V CA 1.845 64.212 62.300 0.112 0.000 1.015 151 V CB -0.186 31.661 31.823 0.041 0.000 0.638 151 V HN 0.141 nan 8.190 nan 0.000 0.444 152 I N 1.577 122.213 120.570 0.110 0.000 2.113 152 I HA -0.183 3.987 4.170 0.000 0.000 0.238 152 I C 3.036 179.273 176.117 0.199 0.000 1.070 152 I CA 2.336 63.726 61.300 0.150 0.000 1.332 152 I CB -1.825 36.235 38.000 0.099 0.000 1.044 152 I HN 0.680 nan 8.210 nan 0.000 0.402 153 S N 0.560 116.344 115.700 0.141 0.000 2.372 153 S HA -0.240 4.230 4.470 0.000 0.000 0.227 153 S C 2.030 176.723 174.600 0.155 0.000 1.044 153 S CA 2.352 60.627 58.200 0.124 0.000 1.050 153 S CB -1.141 62.113 63.200 0.091 0.000 0.901 153 S HN 0.467 nan 8.310 nan 0.000 0.447 154 T N 0.603 115.276 114.554 0.197 0.000 2.788 154 T HA -0.067 4.283 4.350 0.000 0.000 0.268 154 T C 1.454 176.365 174.700 0.352 0.000 1.044 154 T CA 1.534 63.789 62.100 0.259 0.000 1.139 154 T CB -0.629 68.405 68.868 0.275 0.000 0.867 154 T HN 0.584 nan 8.240 nan 0.000 0.454 155 Y N 2.040 122.456 120.300 0.194 0.000 2.089 155 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 155 Y C 2.346 178.240 175.900 -0.010 0.000 1.139 155 Y CA 0.739 58.885 58.100 0.077 0.000 1.123 155 Y CB -0.831 37.688 38.460 0.097 0.000 0.980 155 Y HN -0.039 nan 8.280 nan 0.000 0.493 156 V N 1.281 121.217 119.914 0.036 0.000 2.252 156 V HA -0.416 3.704 4.120 0.000 0.000 0.249 156 V C 1.931 177.960 176.094 -0.108 0.000 1.056 156 V CA 2.522 64.765 62.300 -0.095 0.000 1.022 156 V CB -1.008 30.828 31.823 0.022 0.000 0.641 156 V HN 0.517 nan 8.190 nan 0.000 0.445 157 N N 0.301 118.988 118.700 -0.022 0.000 2.104 157 N HA -0.146 4.594 4.740 0.000 0.000 0.190 157 N C 1.940 177.412 175.510 -0.064 0.000 1.024 157 N CA 1.235 54.272 53.050 -0.022 0.000 0.853 157 N CB -0.502 38.004 38.487 0.031 0.000 1.008 157 N HN 0.541 nan 8.380 nan 0.000 0.424 158 G N 1.436 110.206 108.800 -0.049 0.000 2.446 158 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 158 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 158 G C 1.479 176.254 174.900 -0.208 0.000 1.168 158 G CA 0.611 45.673 45.100 -0.063 0.000 0.771 158 G HN 0.200 nan 8.290 nan 0.000 0.551 159 I N 0.398 120.737 120.570 -0.384 0.000 2.142 159 I HA -0.138 4.032 4.170 0.000 0.000 0.240 159 I C 2.693 178.670 176.117 -0.234 0.000 1.078 159 I CA 0.759 61.766 61.300 -0.489 0.000 1.343 159 I CB -0.284 37.395 38.000 -0.535 0.000 1.046 159 I HN 0.107 nan 8.210 nan 0.000 0.405 160 L N 0.634 121.752 121.223 -0.176 0.000 2.187 160 L HA -0.199 4.141 4.340 0.000 0.000 0.213 160 L C 2.573 179.369 176.870 -0.124 0.000 1.100 160 L CA 1.463 56.238 54.840 -0.109 0.000 0.765 160 L CB -0.702 41.314 42.059 -0.072 0.000 0.904 160 L HN 0.391 nan 8.230 nan 0.000 0.437 161 S N -1.859 113.714 115.700 -0.212 0.000 2.595 161 S HA -0.127 4.343 4.470 0.000 0.000 0.235 161 S C 1.355 175.717 174.600 -0.396 0.000 0.974 161 S CA 0.506 58.528 58.200 -0.297 0.000 0.942 161 S CB -0.415 62.568 63.200 -0.362 0.000 0.766 161 S HN 0.499 nan 8.310 nan 0.000 0.536 162 H N 0.457 119.514 119.070 -0.022 0.000 2.784 162 H HA 0.428 4.984 4.556 0.000 0.000 0.273 162 H C 0.393 175.723 175.328 0.004 0.000 1.112 162 H CA 0.371 56.434 56.048 0.025 0.000 1.162 162 H CB 0.894 30.723 29.762 0.111 0.000 1.586 162 H HN 0.493 nan 8.280 nan 0.000 0.548 163 V N -1.906 118.043 119.914 0.059 0.000 2.876 163 V HA 0.303 4.424 4.120 0.000 0.000 0.312 163 V C -0.036 176.073 176.094 0.025 0.000 1.085 163 V CA -1.229 61.099 62.300 0.047 0.000 0.945 163 V CB 3.087 34.921 31.823 0.018 0.000 1.017 163 V HN -0.107 nan 8.190 nan 0.000 0.428 164 D N 2.497 122.921 120.400 0.041 0.000 2.385 164 D HA 0.164 4.804 4.640 0.000 0.000 0.260 164 D C 1.301 177.606 176.300 0.009 0.000 1.326 164 D CA 0.346 54.361 54.000 0.025 0.000 1.023 164 D CB 0.361 41.184 40.800 0.040 0.000 1.083 164 D HN 0.623 nan 8.370 nan 0.000 0.517 165 I N 2.338 122.907 120.570 -0.002 0.000 2.208 165 I HA -0.274 3.896 4.170 0.000 0.000 0.245 165 I C 2.120 178.231 176.117 -0.010 0.000 1.097 165 I CA 0.838 62.134 61.300 -0.007 0.000 1.363 165 I CB 0.009 38.003 38.000 -0.010 0.000 1.051 165 I HN 0.307 nan 8.210 nan 0.000 0.413 166 E N 0.911 121.104 120.200 -0.011 0.000 2.047 166 E HA -0.235 4.115 4.350 0.000 0.000 0.191 166 E C 1.994 178.579 176.600 -0.026 0.000 0.987 166 E CA 1.115 57.505 56.400 -0.017 0.000 0.799 166 E CB -0.345 29.346 29.700 -0.015 0.000 0.752 166 E HN 0.272 nan 8.360 nan 0.000 0.449 167 K N 1.419 121.809 120.400 -0.018 0.000 2.059 167 K HA -0.142 4.178 4.320 0.000 0.000 0.212 167 K C 2.054 178.622 176.600 -0.053 0.000 1.050 167 K CA 1.438 57.710 56.287 -0.025 0.000 0.927 167 K CB -0.623 31.878 32.500 0.002 0.000 0.714 167 K HN 0.127 nan 8.250 nan 0.000 0.447 168 I N 0.280 120.828 120.570 -0.036 0.000 2.353 168 I HA -0.193 3.977 4.170 0.000 0.000 0.248 168 I C 2.514 178.577 176.117 -0.090 0.000 1.119 168 I CA 1.073 62.346 61.300 -0.046 0.000 1.417 168 I CB -0.283 37.722 38.000 0.009 0.000 1.078 168 I HN 0.217 nan 8.210 nan 0.000 0.421 169 K N 1.509 121.876 120.400 -0.055 0.000 2.152 169 K HA -0.253 4.067 4.320 0.000 0.000 0.206 169 K C 2.197 178.742 176.600 -0.091 0.000 1.048 169 K CA 1.444 57.700 56.287 -0.052 0.000 0.933 169 K CB -0.018 32.465 32.500 -0.028 0.000 0.721 169 K HN 0.173 nan 8.250 nan 0.000 0.447 170 K N 0.760 121.098 120.400 -0.104 0.000 2.057 170 K HA -0.128 4.192 4.320 0.000 0.000 0.207 170 K C 1.531 178.021 176.600 -0.183 0.000 1.049 170 K CA 1.255 57.473 56.287 -0.114 0.000 0.931 170 K CB 0.142 32.587 32.500 -0.092 0.000 0.714 170 K HN -0.066 nan 8.250 nan 0.000 0.440 171 K N 1.182 121.397 120.400 -0.308 0.000 2.442 171 K HA -0.121 4.199 4.320 0.000 0.000 0.198 171 K C 0.305 176.606 176.600 -0.499 0.000 1.042 171 K CA 0.426 56.397 56.287 -0.525 0.000 0.958 171 K CB -0.800 31.072 32.500 -1.047 0.000 0.766 171 K HN 0.298 nan 8.250 nan 0.000 0.474 172 N N 1.280 119.800 118.700 -0.301 0.000 2.684 172 N HA -0.242 4.498 4.740 0.000 0.000 0.284 172 N C -1.206 174.250 175.510 -0.090 0.000 1.067 172 N CA 0.408 53.375 53.050 -0.140 0.000 0.791 172 N CB -1.280 37.161 38.487 -0.077 0.000 0.934 172 N HN 0.047 nan 8.380 nan 0.000 0.566 173 Y N 0.732 121.042 120.300 0.016 0.000 2.379 173 Y HA 0.233 4.784 4.550 0.000 0.000 0.337 173 Y C 1.449 177.396 175.900 0.078 0.000 1.238 173 Y CA -0.127 57.992 58.100 0.031 0.000 1.405 173 Y CB 0.722 39.189 38.460 0.012 0.000 1.310 173 Y HN 0.163 nan 8.280 nan 0.000 0.569 174 K N 3.201 123.784 120.400 0.306 0.000 2.404 174 K HA 0.498 4.818 4.320 0.000 0.000 0.257 174 K C -1.417 175.328 176.600 0.243 0.000 1.026 174 K CA -0.448 55.998 56.287 0.265 0.000 0.951 174 K CB 0.167 32.798 32.500 0.217 0.000 1.203 174 K HN 0.549 nan 8.250 nan 0.000 0.446 175 V N 1.827 121.909 119.914 0.280 0.000 2.881 175 V HA 0.655 4.775 4.120 0.000 0.000 0.316 175 V C -0.741 175.494 176.094 0.235 0.000 1.070 175 V CA -1.189 61.258 62.300 0.244 0.000 0.976 175 V CB 1.739 33.763 31.823 0.335 0.000 1.038 175 V HN 0.676 nan 8.190 nan 0.000 0.446 176 L N 3.202 124.506 121.223 0.135 0.000 2.365 176 L HA 0.741 5.081 4.340 0.000 0.000 0.273 176 L C -1.125 175.734 176.870 -0.018 0.000 1.000 176 L CA -0.597 54.292 54.840 0.082 0.000 0.819 176 L CB 1.545 43.618 42.059 0.022 0.000 1.284 176 L HN 0.750 nan 8.230 nan 0.000 0.418 177 I N 4.099 124.635 120.570 -0.056 0.000 2.418 177 I HA 0.297 4.467 4.170 0.000 0.000 0.287 177 I C -1.197 174.847 176.117 -0.121 0.000 1.008 177 I CA -0.424 60.775 61.300 -0.167 0.000 1.104 177 I CB 1.862 39.733 38.000 -0.215 0.000 1.264 177 I HN 0.537 nan 8.210 nan 0.000 0.438 178 D N 8.964 129.263 120.400 -0.169 0.000 2.479 178 D HA 0.267 4.907 4.640 0.000 0.000 0.247 178 D C -1.790 174.458 176.300 -0.085 0.000 1.119 178 D CA -2.172 51.769 54.000 -0.099 0.000 0.922 178 D CB 1.341 42.085 40.800 -0.093 0.000 1.014 178 D HN 0.218 nan 8.370 nan 0.000 0.510 179 P HA 0.090 nan 4.420 nan 0.000 0.249 179 P C 0.246 177.624 177.300 0.129 0.000 1.241 179 P CA 0.237 63.397 63.100 0.101 0.000 0.781 179 P CB 0.047 31.805 31.700 0.097 0.000 1.088 180 A N 0.849 123.734 122.820 0.108 0.000 2.791 180 A HA -0.264 4.056 4.320 0.000 0.000 0.292 180 A C 0.713 178.460 177.584 0.272 0.000 1.487 180 A CA 1.036 53.186 52.037 0.188 0.000 0.760 180 A CB -3.040 16.076 19.000 0.194 0.000 1.031 180 A HN 0.432 nan 8.150 nan 0.000 0.503 181 N N -2.181 116.590 118.700 0.118 0.000 2.753 181 N HA -0.202 4.538 4.740 0.000 0.000 0.251 181 N C 0.130 175.611 175.510 -0.049 0.000 1.097 181 N CA 1.313 54.360 53.050 -0.005 0.000 0.786 181 N CB -0.960 37.466 38.487 -0.102 0.000 1.137 181 N HN 1.316 nan 8.380 nan 0.000 0.566 182 S N -1.664 114.089 115.700 0.088 0.000 2.810 182 S HA 0.490 4.960 4.470 0.000 0.000 0.315 182 S C 1.195 175.831 174.600 0.060 0.000 1.138 182 S CA -0.373 57.880 58.200 0.089 0.000 0.889 182 S CB 1.674 65.029 63.200 0.258 0.000 1.236 182 S HN -0.010 nan 8.310 nan 0.000 0.548 183 V N 2.170 122.112 119.914 0.047 0.000 2.592 183 V HA -0.198 3.922 4.120 0.000 0.000 0.262 183 V C 2.239 178.339 176.094 0.011 0.000 1.108 183 V CA 2.672 64.983 62.300 0.017 0.000 1.121 183 V CB -1.134 30.692 31.823 0.006 0.000 0.689 183 V HN 0.946 nan 8.190 nan 0.000 0.479 184 G N -1.297 107.520 108.800 0.028 0.000 2.509 184 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 184 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 184 G C 1.574 176.511 174.900 0.062 0.000 1.124 184 G CA 0.705 45.817 45.100 0.020 0.000 0.776 184 G HN 0.687 nan 8.290 nan 0.000 0.547 185 A N 0.292 123.143 122.820 0.052 0.000 2.168 185 A HA 0.271 4.591 4.320 0.000 0.000 0.215 185 A C 2.119 179.716 177.584 0.023 0.000 1.152 185 A CA 0.477 52.533 52.037 0.031 0.000 0.716 185 A CB -0.170 18.841 19.000 0.019 0.000 0.794 185 A HN 0.373 nan 8.150 nan 0.000 0.465 186 L N -0.315 120.924 121.223 0.026 0.000 2.558 186 L HA 0.020 4.360 4.340 0.000 0.000 0.225 186 L C 2.075 178.977 176.870 0.053 0.000 1.128 186 L CA 1.014 55.871 54.840 0.029 0.000 0.868 186 L CB -0.001 42.070 42.059 0.020 0.000 1.006 186 L HN 0.577 nan 8.230 nan 0.000 0.454 187 S N -4.053 111.687 115.700 0.068 0.000 3.084 187 S HA -0.020 4.450 4.470 0.000 0.000 0.262 187 S C 1.643 176.295 174.600 0.087 0.000 1.081 187 S CA 0.309 58.578 58.200 0.115 0.000 0.855 187 S CB 0.005 63.346 63.200 0.234 0.000 0.857 187 S HN 0.045 nan 8.310 nan 0.000 0.449 188 T N 4.326 118.917 114.554 0.063 0.000 2.720 188 T HA 0.027 4.377 4.350 0.000 0.000 0.268 188 T C -1.025 173.623 174.700 -0.088 0.000 1.037 188 T CA 2.060 64.155 62.100 -0.008 0.000 1.144 188 T CB -1.424 67.462 68.868 0.030 0.000 0.864 188 T HN 0.383 nan 8.240 nan 0.000 0.444 189 P HA 0.027 nan 4.420 nan 0.000 0.218 189 P C 1.339 178.643 177.300 0.006 0.000 1.149 189 P CA 0.498 63.569 63.100 -0.048 0.000 0.817 189 P CB -0.057 31.625 31.700 -0.031 0.000 0.785 190 L N -0.447 120.791 121.223 0.026 0.000 2.056 190 L HA -0.111 4.229 4.340 0.000 0.000 0.207 190 L C 2.428 179.332 176.870 0.056 0.000 1.078 190 L CA 1.634 56.498 54.840 0.040 0.000 0.749 190 L CB -1.708 40.381 42.059 0.049 0.000 0.901 190 L HN -0.073 nan 8.230 nan 0.000 0.433 191 V N -2.940 117.017 119.914 0.071 0.000 2.343 191 V HA -0.180 3.940 4.120 0.000 0.000 0.247 191 V C 2.537 178.740 176.094 0.181 0.000 1.051 191 V CA 1.385 63.748 62.300 0.106 0.000 1.036 191 V CB -1.731 30.170 31.823 0.129 0.000 0.654 191 V HN 0.292 nan 8.190 nan 0.000 0.451 192 A N 0.555 123.514 122.820 0.232 0.000 1.883 192 A HA -0.245 4.075 4.320 0.000 0.000 0.217 192 A C 2.505 180.186 177.584 0.161 0.000 1.186 192 A CA 2.274 54.495 52.037 0.306 0.000 0.624 192 A CB -0.766 18.365 19.000 0.218 0.000 0.822 192 A HN 0.558 nan 8.150 nan 0.000 0.444 193 R N -0.681 119.876 120.500 0.094 0.000 2.105 193 R HA -0.139 4.201 4.340 0.000 0.000 0.239 193 R C 2.273 178.603 176.300 0.050 0.000 1.135 193 R CA 1.340 57.473 56.100 0.056 0.000 0.967 193 R CB -0.336 29.984 30.300 0.033 0.000 0.861 193 R HN 0.511 nan 8.270 nan 0.000 0.442 194 A N 0.409 123.262 122.820 0.055 0.000 1.968 194 A HA -0.032 4.288 4.320 0.000 0.000 0.217 194 A C 1.739 179.345 177.584 0.036 0.000 1.169 194 A CA 0.798 52.857 52.037 0.036 0.000 0.638 194 A CB -0.156 18.860 19.000 0.027 0.000 0.812 194 A HN 0.287 nan 8.150 nan 0.000 0.446 195 L N -0.033 121.226 121.223 0.061 0.000 2.672 195 L HA 0.216 4.556 4.340 0.000 0.000 0.236 195 L C 1.230 178.132 176.870 0.053 0.000 1.186 195 L CA 0.138 55.008 54.840 0.051 0.000 0.977 195 L CB -0.986 41.111 42.059 0.063 0.000 1.203 195 L HN 0.481 nan 8.230 nan 0.000 0.448 196 G N 0.800 109.627 108.800 0.045 0.000 2.369 196 G HA2 -0.261 3.699 3.960 0.000 0.000 0.286 196 G HA3 -0.261 3.699 3.960 0.000 0.000 0.286 196 G C 0.076 175.007 174.900 0.053 0.000 0.938 196 G CA 0.122 45.242 45.100 0.034 0.000 1.271 196 G HN 0.449 nan 8.290 nan 0.000 0.488 197 C N 0.197 119.553 119.300 0.094 0.000 2.407 197 C HA 0.760 5.220 4.460 0.000 0.000 0.366 197 C C 0.812 175.854 174.990 0.086 0.000 1.213 197 C CA -1.198 57.899 59.018 0.132 0.000 2.011 197 C CB 1.863 29.737 27.740 0.224 0.000 2.306 197 C HN 0.702 nan 8.230 nan 0.000 0.527 198 K N 1.278 121.738 120.400 0.101 0.000 2.276 198 K HA 0.591 4.911 4.320 0.000 0.000 0.285 198 K C -1.220 175.392 176.600 0.021 0.000 1.062 198 K CA -0.047 56.254 56.287 0.023 0.000 0.918 198 K CB 0.291 32.843 32.500 0.086 0.000 1.055 198 K HN 0.568 nan 8.250 nan 0.000 0.477 199 I N 5.027 125.526 120.570 -0.119 0.000 2.354 199 I HA 0.239 4.409 4.170 0.000 0.000 0.292 199 I C -1.051 174.926 176.117 -0.233 0.000 0.989 199 I CA -0.939 60.319 61.300 -0.070 0.000 1.188 199 I CB 0.907 38.885 38.000 -0.036 0.000 1.342 199 I HN 0.500 nan 8.210 nan 0.000 0.457 200 Y N 3.410 123.716 120.300 0.009 0.000 2.350 200 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 200 Y C 0.427 176.314 175.900 -0.020 0.000 0.961 200 Y CA -0.916 57.183 58.100 -0.001 0.000 1.100 200 Y CB 2.206 40.669 38.460 0.005 0.000 1.179 200 Y HN 0.510 nan 8.280 nan 0.000 0.454 201 T N 1.297 115.912 114.554 0.101 0.000 2.841 201 T HA 0.683 5.033 4.350 0.000 0.000 0.283 201 T C -1.202 173.524 174.700 0.044 0.000 1.000 201 T CA -0.705 61.420 62.100 0.042 0.000 0.977 201 T CB 1.516 70.384 68.868 0.001 0.000 0.979 201 T HN 0.418 nan 8.240 nan 0.000 0.446 202 I N 3.278 123.861 120.570 0.023 0.000 2.377 202 I HA 0.489 4.659 4.170 0.000 0.000 0.293 202 I C -0.043 176.082 176.117 0.013 0.000 0.987 202 I CA -0.323 60.989 61.300 0.020 0.000 1.185 202 I CB 0.540 38.546 38.000 0.011 0.000 1.341 202 I HN 0.908 nan 8.210 nan 0.000 0.455 203 N N 4.263 122.973 118.700 0.018 0.000 2.758 203 N HA -0.166 4.574 4.740 0.000 0.000 0.248 203 N C 0.935 176.453 175.510 0.014 0.000 1.076 203 N CA 0.963 54.025 53.050 0.019 0.000 0.696 203 N CB -1.439 37.071 38.487 0.037 0.000 0.979 203 N HN 0.931 nan 8.380 nan 0.000 0.550 204 G N -0.356 108.448 108.800 0.007 0.000 2.712 204 G HA2 -0.085 3.875 3.960 0.000 0.000 0.212 204 G HA3 -0.085 3.875 3.960 0.000 0.000 0.212 204 G C 0.582 175.479 174.900 -0.005 0.000 1.142 204 G CA 0.382 45.484 45.100 0.003 0.000 0.789 204 G HN 0.713 nan 8.290 nan 0.000 0.535 205 N N -0.218 118.474 118.700 -0.012 0.000 2.530 205 N HA 0.415 5.155 4.740 0.000 0.000 0.277 205 N C -0.298 175.184 175.510 -0.046 0.000 1.168 205 N CA -0.711 52.324 53.050 -0.025 0.000 0.979 205 N CB 1.192 39.663 38.487 -0.026 0.000 1.141 205 N HN -0.069 nan 8.380 nan 0.000 0.459 206 L N 0.892 122.081 121.223 -0.056 0.000 2.361 206 L HA 0.215 4.555 4.340 0.000 0.000 0.278 206 L C -0.293 176.495 176.870 -0.137 0.000 1.113 206 L CA 0.100 54.886 54.840 -0.090 0.000 0.849 206 L CB 0.216 42.235 42.059 -0.067 0.000 1.155 206 L HN 0.740 nan 8.230 nan 0.000 0.452 207 D N 5.464 125.719 120.400 -0.242 0.000 2.319 207 D HA 0.173 4.813 4.640 0.000 0.000 0.237 207 D C -1.838 174.138 176.300 -0.541 0.000 1.353 207 D CA -1.430 52.397 54.000 -0.289 0.000 0.992 207 D CB 1.868 42.539 40.800 -0.215 0.000 1.368 207 D HN 0.149 nan 8.370 nan 0.000 0.564 208 P HA -0.102 nan 4.420 nan 0.000 0.234 208 P C 1.033 178.139 177.300 -0.324 0.000 1.162 208 P CA 0.181 63.022 63.100 -0.432 0.000 0.759 208 P CB 0.526 32.140 31.700 -0.144 0.000 0.813 209 L N -2.094 118.964 121.223 -0.274 0.000 2.567 209 L HA 0.273 4.613 4.340 0.000 0.000 0.225 209 L C 0.707 177.628 176.870 0.085 0.000 1.119 209 L CA 0.141 54.956 54.840 -0.041 0.000 0.871 209 L CB -1.304 40.742 42.059 -0.022 0.000 1.036 209 L HN -0.191 nan 8.230 nan 0.000 0.459 210 F N -0.733 119.229 119.950 0.021 0.000 3.019 210 F HA -0.350 4.177 4.527 0.001 0.000 0.259 210 F C 2.047 177.861 175.800 0.022 0.000 0.976 210 F CA 0.778 58.792 58.000 0.023 0.000 0.876 210 F CB -2.243 36.774 39.000 0.030 0.000 0.784 210 F HN 0.172 nan 8.300 nan 0.000 0.786 211 S N 0.547 116.315 115.700 0.113 0.000 2.372 211 S HA -0.282 4.188 4.470 0.000 0.000 0.227 211 S C 2.283 176.934 174.600 0.085 0.000 1.044 211 S CA 1.816 60.065 58.200 0.082 0.000 1.050 211 S CB -0.206 63.015 63.200 0.036 0.000 0.901 211 S HN 0.664 nan 8.310 nan 0.000 0.447 212 A N 1.888 124.758 122.820 0.084 0.000 1.969 212 A HA 0.158 4.478 4.320 0.000 0.000 0.218 212 A C 1.162 178.793 177.584 0.079 0.000 1.169 212 A CA 1.223 53.303 52.037 0.071 0.000 0.635 212 A CB -0.355 18.681 19.000 0.059 0.000 0.810 212 A HN 0.871 nan 8.150 nan 0.000 0.445 213 R N -1.391 119.176 120.500 0.111 0.000 2.728 213 R HA 0.363 4.703 4.340 0.000 0.000 0.274 213 R C -1.063 175.289 176.300 0.087 0.000 1.032 213 R CA -0.595 55.556 56.100 0.085 0.000 0.866 213 R CB 0.256 30.593 30.300 0.062 0.000 1.263 213 R HN 0.277 nan 8.270 nan 0.000 0.475 214 Q N 2.001 121.822 119.800 0.035 0.000 2.392 214 Q HA 0.216 4.556 4.340 0.000 0.000 0.262 214 Q C -1.611 174.335 176.000 -0.091 0.000 1.003 214 Q CA -1.331 54.452 55.803 -0.034 0.000 0.888 214 Q CB 0.945 29.670 28.738 -0.021 0.000 1.260 214 Q HN 0.445 nan 8.270 nan 0.000 0.435 215 P HA -0.209 nan 4.420 nan 0.000 0.222 215 P C -0.152 177.086 177.300 -0.103 0.000 1.147 215 P CA 1.295 64.204 63.100 -0.319 0.000 0.790 215 P CB 0.145 31.360 31.700 -0.809 0.000 0.780 216 E N 2.293 122.462 120.200 -0.051 0.000 2.152 216 E HA 0.177 4.527 4.350 0.000 0.000 0.285 216 E C -2.122 174.509 176.600 0.051 0.000 1.043 216 E CA -2.915 53.507 56.400 0.036 0.000 0.839 216 E CB 0.800 30.556 29.700 0.094 0.000 1.069 216 E HN 0.082 nan 8.360 nan 0.000 0.399 217 P HA 0.007 nan 4.420 nan 0.000 0.269 217 P C -0.775 176.619 177.300 0.156 0.000 1.252 217 P CA 0.080 63.210 63.100 0.049 0.000 0.780 217 P CB 0.653 32.343 31.700 -0.016 0.000 0.829 218 T N -0.370 114.276 114.554 0.154 0.000 2.901 218 T HA 0.403 4.753 4.350 0.000 0.000 0.293 218 T C 0.889 175.655 174.700 0.109 0.000 1.084 218 T CA -0.652 61.583 62.100 0.226 0.000 1.008 218 T CB 0.571 69.544 68.868 0.176 0.000 1.170 218 T HN -0.027 nan 8.240 nan 0.000 0.509 219 F N 0.463 120.408 119.950 -0.009 0.000 2.236 219 F HA -0.004 4.522 4.527 -0.000 0.000 0.302 219 F C 2.162 177.947 175.800 -0.025 0.000 1.073 219 F CA 1.647 59.624 58.000 -0.038 0.000 1.336 219 F CB -0.434 38.487 39.000 -0.132 0.000 1.040 219 F HN 0.712 nan 8.300 nan 0.000 0.507 220 D N -0.688 119.808 120.400 0.161 0.000 2.137 220 D HA -0.110 4.530 4.640 0.000 0.000 0.202 220 D C 2.276 178.614 176.300 0.063 0.000 0.970 220 D CA 1.339 55.392 54.000 0.089 0.000 0.837 220 D CB -0.020 40.816 40.800 0.060 0.000 0.981 220 D HN 0.167 nan 8.370 nan 0.000 0.475 221 S N -0.422 115.315 115.700 0.061 0.000 2.428 221 S HA -0.037 4.433 4.470 0.000 0.000 0.230 221 S C 1.957 176.575 174.600 0.030 0.000 1.014 221 S CA 0.396 58.622 58.200 0.044 0.000 0.957 221 S CB -0.409 62.817 63.200 0.043 0.000 0.784 221 S HN 0.275 nan 8.310 nan 0.000 0.499 222 L N -0.027 121.209 121.223 0.021 0.000 2.492 222 L HA 0.188 4.528 4.340 0.000 0.000 0.223 222 L C 2.415 179.287 176.870 0.003 0.000 1.132 222 L CA 0.162 54.998 54.840 -0.007 0.000 0.850 222 L CB -0.384 41.646 42.059 -0.049 0.000 0.966 222 L HN 0.176 nan 8.230 nan 0.000 0.454 223 K N 1.388 121.804 120.400 0.027 0.000 2.056 223 K HA -0.285 4.035 4.320 0.000 0.000 0.225 223 K C 1.868 178.477 176.600 0.015 0.000 1.053 223 K CA 2.172 58.478 56.287 0.031 0.000 0.966 223 K CB -0.246 32.275 32.500 0.035 0.000 0.735 223 K HN 0.375 nan 8.250 nan 0.000 0.455 224 E N -1.303 118.904 120.200 0.013 0.000 2.152 224 E HA -0.114 4.236 4.350 0.000 0.000 0.192 224 E C 1.926 178.525 176.600 -0.002 0.000 0.983 224 E CA 1.466 57.870 56.400 0.007 0.000 0.818 224 E CB -0.172 29.535 29.700 0.011 0.000 0.758 224 E HN 0.643 nan 8.360 nan 0.000 0.467 225 T N -0.589 113.961 114.554 -0.007 0.000 2.904 225 T HA 0.002 4.352 4.350 0.000 0.000 0.267 225 T C 2.135 176.819 174.700 -0.027 0.000 1.059 225 T CA 0.903 62.992 62.100 -0.019 0.000 1.137 225 T CB -0.148 68.704 68.868 -0.027 0.000 0.879 225 T HN 0.126 nan 8.240 nan 0.000 0.467 226 A N 1.472 124.277 122.820 -0.026 0.000 1.948 226 A HA -0.124 4.196 4.320 0.000 0.000 0.220 226 A C 2.242 179.812 177.584 -0.022 0.000 1.177 226 A CA 2.114 54.134 52.037 -0.028 0.000 0.636 226 A CB -0.918 18.071 19.000 -0.017 0.000 0.815 226 A HN 0.581 nan 8.150 nan 0.000 0.449 227 E N -0.200 119.991 120.200 -0.015 0.000 2.000 227 E HA -0.162 4.188 4.350 0.000 0.000 0.199 227 E C 2.175 178.759 176.600 -0.026 0.000 1.011 227 E CA 2.121 58.512 56.400 -0.015 0.000 0.836 227 E CB -0.596 29.099 29.700 -0.008 0.000 0.778 227 E HN 0.576 nan 8.360 nan 0.000 0.462 228 V N -1.143 118.753 119.914 -0.029 0.000 2.527 228 V HA -0.243 3.877 4.120 0.000 0.000 0.255 228 V C 2.202 178.256 176.094 -0.067 0.000 1.081 228 V CA 1.877 64.150 62.300 -0.044 0.000 1.092 228 V CB -1.025 30.777 31.823 -0.036 0.000 0.673 228 V HN 0.142 nan 8.190 nan 0.000 0.470 229 V N 0.157 120.038 119.914 -0.055 0.000 2.255 229 V HA -0.312 3.808 4.120 0.000 0.000 0.247 229 V C 2.777 178.832 176.094 -0.065 0.000 1.051 229 V CA 2.845 65.108 62.300 -0.062 0.000 1.018 229 V CB -0.746 31.051 31.823 -0.043 0.000 0.641 229 V HN 0.629 nan 8.190 nan 0.000 0.445 230 K N -0.352 120.020 120.400 -0.046 0.000 1.985 230 K HA -0.218 4.102 4.320 0.000 0.000 0.210 230 K C 2.332 178.902 176.600 -0.048 0.000 1.047 230 K CA 2.042 58.306 56.287 -0.039 0.000 0.932 230 K CB -0.551 31.934 32.500 -0.024 0.000 0.716 230 K HN 0.599 nan 8.250 nan 0.000 0.439 231 T N 0.082 114.607 114.554 -0.049 0.000 2.822 231 T HA -0.137 4.213 4.350 0.000 0.000 0.270 231 T C 1.541 176.194 174.700 -0.079 0.000 1.064 231 T CA 1.200 63.270 62.100 -0.051 0.000 1.131 231 T CB -0.091 68.752 68.868 -0.041 0.000 0.858 231 T HN 0.218 nan 8.240 nan 0.000 0.483 232 L N -0.422 120.727 121.223 -0.123 0.000 2.640 232 L HA 0.368 4.708 4.340 0.000 0.000 0.230 232 L C 0.611 177.374 176.870 -0.179 0.000 1.123 232 L CA -0.280 54.435 54.840 -0.208 0.000 0.900 232 L CB -0.136 41.695 42.059 -0.381 0.000 1.146 232 L HN 0.192 nan 8.230 nan 0.000 0.484 233 K N 0.306 120.645 120.400 -0.102 0.000 3.490 233 K HA -0.173 4.147 4.320 0.000 0.000 0.273 233 K C -0.300 176.266 176.600 -0.056 0.000 0.916 233 K CA 0.008 56.259 56.287 -0.061 0.000 0.718 233 K CB -1.437 31.041 32.500 -0.037 0.000 1.477 233 K HN 0.032 nan 8.250 nan 0.000 0.452 234 V N 1.163 121.037 119.914 -0.066 0.000 2.785 234 V HA 0.023 4.143 4.120 0.000 0.000 0.300 234 V C 1.328 177.431 176.094 0.014 0.000 1.062 234 V CA -0.236 62.049 62.300 -0.025 0.000 1.029 234 V CB 1.580 33.377 31.823 -0.043 0.000 1.024 234 V HN 0.390 nan 8.190 nan 0.000 0.477 235 D N 2.111 122.540 120.400 0.049 0.000 2.224 235 D HA 0.066 4.706 4.640 0.000 0.000 0.205 235 D C 0.087 176.364 176.300 -0.039 0.000 0.965 235 D CA 1.014 55.026 54.000 0.021 0.000 0.852 235 D CB 0.432 41.277 40.800 0.075 0.000 0.947 235 D HN 0.198 nan 8.370 nan 0.000 0.494 236 L N -0.786 120.434 121.223 -0.005 0.000 2.612 236 L HA 0.571 4.911 4.340 0.000 0.000 0.256 236 L C -1.157 175.780 176.870 0.113 0.000 0.949 236 L CA -0.525 54.335 54.840 0.034 0.000 0.867 236 L CB 2.228 44.263 42.059 -0.041 0.000 1.417 236 L HN -0.082 nan 8.230 nan 0.000 0.414 237 G N 2.285 111.162 108.800 0.128 0.000 2.524 237 G HA2 0.703 4.663 3.960 0.000 0.000 0.310 237 G HA3 0.703 4.663 3.960 0.000 0.000 0.310 237 G C -1.924 173.008 174.900 0.053 0.000 1.279 237 G CA -0.657 44.486 45.100 0.072 0.000 0.974 237 G HN 0.610 nan 8.290 nan 0.000 0.484 238 V N 0.240 120.086 119.914 -0.114 0.000 2.686 238 V HA 0.786 4.906 4.120 0.000 0.000 0.306 238 V C 0.025 175.825 176.094 -0.489 0.000 1.065 238 V CA -0.834 61.233 62.300 -0.389 0.000 0.894 238 V CB 1.404 32.947 31.823 -0.468 0.000 1.004 238 V HN 1.235 nan 8.190 nan 0.000 0.424 239 A N 3.501 126.017 122.820 -0.507 0.000 2.350 239 A HA 0.928 5.248 4.320 0.000 0.000 0.324 239 A C -0.807 176.531 177.584 -0.409 0.000 1.118 239 A CA -0.501 51.296 52.037 -0.400 0.000 0.783 239 A CB 1.050 19.922 19.000 -0.214 0.000 1.236 239 A HN 0.888 nan 8.150 nan 0.000 0.457 240 H N 0.578 119.580 119.070 -0.112 0.000 2.771 240 H HA 0.491 5.047 4.556 -0.000 0.000 0.344 240 H C -0.749 174.558 175.328 -0.034 0.000 1.260 240 H CA -0.489 55.511 56.048 -0.079 0.000 1.276 240 H CB 1.404 31.134 29.762 -0.052 0.000 1.881 240 H HN 0.876 nan 8.280 nan 0.000 0.615 241 D N -1.154 119.331 120.400 0.141 0.000 2.549 241 D HA 0.125 4.765 4.640 0.000 0.000 0.270 241 D C 1.399 177.747 176.300 0.080 0.000 1.181 241 D CA -0.411 53.634 54.000 0.075 0.000 1.070 241 D CB 0.268 41.108 40.800 0.066 0.000 1.154 241 D HN 0.580 nan 8.370 nan 0.000 0.602 242 G N -0.011 108.811 108.800 0.037 0.000 2.513 242 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 242 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 242 G C 0.808 175.762 174.900 0.090 0.000 1.160 242 G CA 1.634 46.787 45.100 0.089 0.000 0.767 242 G HN 0.735 nan 8.290 nan 0.000 0.571 243 D N -0.853 119.573 120.400 0.042 0.000 2.424 243 D HA 0.410 5.050 4.640 0.000 0.000 0.220 243 D C 1.240 177.517 176.300 -0.038 0.000 1.150 243 D CA 0.294 54.300 54.000 0.010 0.000 0.831 243 D CB -0.342 40.463 40.800 0.008 0.000 0.981 243 D HN 0.681 nan 8.370 nan 0.000 0.500 244 A N 1.659 124.447 122.820 -0.053 0.000 2.783 244 A HA -0.242 4.078 4.320 0.000 0.000 0.292 244 A C 0.793 178.289 177.584 -0.147 0.000 1.495 244 A CA 1.311 53.230 52.037 -0.197 0.000 0.787 244 A CB -2.275 16.484 19.000 -0.402 0.000 1.017 244 A HN 0.506 nan 8.150 nan 0.000 0.516 245 D N -1.638 118.744 120.400 -0.030 0.000 2.339 245 D HA 0.290 4.930 4.640 0.000 0.000 0.217 245 D C 0.692 177.024 176.300 0.053 0.000 1.050 245 D CA 0.489 54.503 54.000 0.023 0.000 0.856 245 D CB 0.113 40.938 40.800 0.042 0.000 0.922 245 D HN 0.671 nan 8.370 nan 0.000 0.518 246 R N -0.184 120.342 120.500 0.043 0.000 2.803 246 R HA 0.785 5.125 4.340 0.000 0.000 0.276 246 R C -1.367 175.005 176.300 0.121 0.000 0.978 246 R CA -0.759 55.377 56.100 0.059 0.000 0.939 246 R CB 2.207 32.520 30.300 0.021 0.000 1.179 246 R HN 0.045 nan 8.270 nan 0.000 0.472 247 A N 3.853 126.694 122.820 0.036 0.000 2.530 247 A HA 0.413 4.733 4.320 0.000 0.000 0.279 247 A C -0.853 176.545 177.584 -0.309 0.000 1.109 247 A CA -0.689 51.289 52.037 -0.100 0.000 0.763 247 A CB 0.391 19.351 19.000 -0.067 0.000 1.257 247 A HN 0.712 nan 8.150 nan 0.000 0.424 248 I N -0.756 119.589 120.570 -0.374 0.000 2.404 248 I HA 0.836 5.006 4.170 0.000 0.000 0.293 248 I C -0.997 174.887 176.117 -0.389 0.000 0.992 248 I CA -0.711 60.404 61.300 -0.308 0.000 1.149 248 I CB 1.213 39.048 38.000 -0.274 0.000 1.315 248 I HN 0.355 nan 8.210 nan 0.000 0.446 249 F N 5.503 125.379 119.950 -0.123 0.000 2.380 249 F HA 0.647 5.174 4.527 -0.000 0.000 0.321 249 F C 0.271 175.949 175.800 -0.203 0.000 1.103 249 F CA -0.708 57.226 58.000 -0.109 0.000 1.067 249 F CB 1.313 40.319 39.000 0.011 0.000 1.265 249 F HN 0.310 nan 8.300 nan 0.000 0.517 250 I N 1.600 122.202 120.570 0.053 0.000 2.468 250 I HA 0.185 4.355 4.170 0.000 0.000 0.284 250 I C -1.032 175.076 176.117 -0.016 0.000 1.038 250 I CA -0.968 60.295 61.300 -0.061 0.000 1.083 250 I CB 1.442 39.405 38.000 -0.061 0.000 1.223 250 I HN 0.554 nan 8.210 nan 0.000 0.443 251 D N 3.586 123.939 120.400 -0.078 0.000 2.414 251 D HA 0.081 4.721 4.640 0.000 0.000 0.251 251 D C 1.221 177.523 176.300 0.002 0.000 1.252 251 D CA -0.459 53.546 54.000 0.008 0.000 0.999 251 D CB 0.604 41.432 40.800 0.048 0.000 1.093 251 D HN 0.482 nan 8.370 nan 0.000 0.515 252 S N -0.609 115.101 115.700 0.016 0.000 2.423 252 S HA -0.232 4.238 4.470 0.000 0.000 0.238 252 S C 1.306 175.906 174.600 -0.000 0.000 1.028 252 S CA 0.990 59.194 58.200 0.006 0.000 1.000 252 S CB -0.497 62.710 63.200 0.012 0.000 0.797 252 S HN 0.547 nan 8.310 nan 0.000 0.487 253 E N 1.093 121.294 120.200 0.001 0.000 2.427 253 E HA 0.128 4.478 4.350 0.000 0.000 0.196 253 E C 1.500 178.094 176.600 -0.010 0.000 1.028 253 E CA 0.668 57.067 56.400 -0.001 0.000 0.864 253 E CB -0.665 29.038 29.700 0.004 0.000 0.813 253 E HN 0.735 nan 8.360 nan 0.000 0.514 254 G N 2.301 111.089 108.800 -0.020 0.000 2.132 254 G HA2 -0.295 3.665 3.960 0.000 0.000 0.228 254 G HA3 -0.295 3.665 3.960 0.000 0.000 0.228 254 G C 0.040 174.925 174.900 -0.026 0.000 1.000 254 G CA 0.266 45.351 45.100 -0.024 0.000 0.693 254 G HN 0.330 nan 8.290 nan 0.000 0.515 255 R N -0.523 119.953 120.500 -0.040 0.000 2.445 255 R HA 0.749 5.089 4.340 0.000 0.000 0.308 255 R C 0.342 176.584 176.300 -0.097 0.000 0.961 255 R CA -0.459 55.620 56.100 -0.035 0.000 0.862 255 R CB 2.397 32.686 30.300 -0.019 0.000 1.144 255 R HN 0.824 nan 8.270 nan 0.000 0.447 256 V N 1.221 121.081 119.914 -0.091 0.000 2.715 256 V HA 0.179 4.299 4.120 0.000 0.000 0.299 256 V C -0.553 175.395 176.094 -0.244 0.000 1.054 256 V CA -0.246 61.923 62.300 -0.218 0.000 1.077 256 V CB 1.278 32.892 31.823 -0.349 0.000 0.972 256 V HN 0.746 nan 8.190 nan 0.000 0.484 257 Q N 4.905 124.520 119.800 -0.308 0.000 2.312 257 Q HA 0.315 4.655 4.340 0.000 0.000 0.263 257 Q C -0.561 175.443 176.000 0.007 0.000 0.995 257 Q CA -0.268 55.374 55.803 -0.269 0.000 0.853 257 Q CB 2.416 30.628 28.738 -0.875 0.000 1.300 257 Q HN 1.001 nan 8.270 nan 0.000 0.448 258 W N 1.779 123.052 121.300 -0.045 0.000 2.184 258 W HA 0.123 4.782 4.660 -0.001 0.000 0.338 258 W C 1.292 177.874 176.519 0.105 0.000 1.257 258 W CA 0.099 57.475 57.345 0.051 0.000 1.243 258 W CB 1.153 30.773 29.460 0.267 0.000 1.122 258 W HN 0.893 nan 8.180 nan 0.000 0.585 259 G N 1.786 110.129 108.800 -0.761 0.000 2.545 259 G HA2 -0.405 3.555 3.960 0.000 0.000 0.222 259 G HA3 -0.405 3.555 3.960 0.000 0.000 0.222 259 G C 0.947 175.807 174.900 -0.066 0.000 1.126 259 G CA 1.668 46.508 45.100 -0.434 0.000 0.754 259 G HN 0.690 nan 8.290 nan 0.000 0.583 260 D N -0.181 120.266 120.400 0.078 0.000 2.289 260 D HA -0.011 4.629 4.640 0.000 0.000 0.207 260 D C 2.322 178.696 176.300 0.123 0.000 0.966 260 D CA 0.225 54.415 54.000 0.318 0.000 0.868 260 D CB -0.289 40.772 40.800 0.435 0.000 0.943 260 D HN 0.159 nan 8.370 nan 0.000 0.514 261 R N 1.032 121.624 120.500 0.154 0.000 2.062 261 R HA -0.007 4.333 4.340 0.000 0.000 0.229 261 R C 2.430 178.750 176.300 0.034 0.000 1.128 261 R CA 1.534 57.724 56.100 0.149 0.000 0.960 261 R CB -1.218 29.252 30.300 0.282 0.000 0.855 261 R HN 0.437 nan 8.270 nan 0.000 0.432 262 S N -0.272 115.477 115.700 0.082 0.000 2.461 262 S HA 0.014 4.484 4.470 0.000 0.000 0.228 262 S C 2.081 176.432 174.600 -0.415 0.000 1.005 262 S CA 0.701 58.846 58.200 -0.092 0.000 0.942 262 S CB -0.229 63.047 63.200 0.127 0.000 0.776 262 S HN 0.392 nan 8.310 nan 0.000 0.514 263 G N 1.436 109.908 108.800 -0.547 0.000 2.403 263 G HA2 -0.071 3.889 3.960 0.000 0.000 0.216 263 G HA3 -0.071 3.889 3.960 0.000 0.000 0.216 263 G C 1.401 175.546 174.900 -1.259 0.000 1.154 263 G CA 1.208 45.597 45.100 -1.185 0.000 0.784 263 G HN 0.522 nan 8.290 nan 0.000 0.538 264 T N 1.215 115.280 114.554 -0.815 0.000 2.737 264 T HA -0.049 4.301 4.350 0.000 0.000 0.265 264 T C 2.296 176.816 174.700 -0.300 0.000 1.038 264 T CA 0.694 62.566 62.100 -0.381 0.000 1.144 264 T CB -0.187 68.563 68.868 -0.195 0.000 0.866 264 T HN 0.030 nan 8.240 nan 0.000 0.434 265 L N 0.702 121.675 121.223 -0.418 0.000 2.042 265 L HA 0.002 4.342 4.340 0.000 0.000 0.210 265 L C 2.164 178.875 176.870 -0.265 0.000 1.076 265 L CA 1.420 56.022 54.840 -0.398 0.000 0.749 265 L CB -1.048 40.644 42.059 -0.612 0.000 0.893 265 L HN 0.203 nan 8.230 nan 0.000 0.432 266 L N -1.634 119.314 121.223 -0.458 0.000 2.109 266 L HA -0.078 4.262 4.340 0.000 0.000 0.207 266 L C 2.690 179.454 176.870 -0.177 0.000 1.086 266 L CA 1.429 55.939 54.840 -0.550 0.000 0.760 266 L CB -1.146 40.121 42.059 -1.319 0.000 0.910 266 L HN 0.208 nan 8.230 nan 0.000 0.437 267 S N -1.851 113.836 115.700 -0.022 0.000 2.399 267 S HA -0.240 4.230 4.470 0.000 0.000 0.231 267 S C 1.990 176.696 174.600 0.177 0.000 1.022 267 S CA 1.033 59.396 58.200 0.271 0.000 0.983 267 S CB -0.293 63.056 63.200 0.249 0.000 0.803 267 S HN 0.519 nan 8.310 nan 0.000 0.480 268 Y N 0.764 121.053 120.300 -0.019 0.000 2.092 268 Y HA -0.112 4.438 4.550 -0.000 0.000 0.282 268 Y C 2.132 178.048 175.900 0.027 0.000 1.126 268 Y CA 1.781 59.844 58.100 -0.062 0.000 1.111 268 Y CB -1.139 37.244 38.460 -0.129 0.000 0.987 268 Y HN 0.438 nan 8.280 nan 0.000 0.489 269 W N 1.174 122.186 121.300 -0.481 0.000 2.308 269 W HA -0.339 4.320 4.660 -0.000 0.000 0.301 269 W C 2.229 178.561 176.519 -0.311 0.000 1.220 269 W CA 1.771 58.809 57.345 -0.510 0.000 1.240 269 W CB -0.279 28.973 29.460 -0.346 0.000 1.142 269 W HN 0.345 nan 8.180 nan 0.000 0.521 270 A N 0.369 123.144 122.820 -0.075 0.000 1.972 270 A HA -0.266 4.054 4.320 0.000 0.000 0.219 270 A C 1.987 179.499 177.584 -0.121 0.000 1.169 270 A CA 2.485 54.530 52.037 0.014 0.000 0.635 270 A CB -1.177 17.997 19.000 0.290 0.000 0.810 270 A HN 0.403 nan 8.150 nan 0.000 0.446 271 S N -0.632 114.961 115.700 -0.179 0.000 2.406 271 S HA -0.070 4.400 4.470 0.000 0.000 0.228 271 S C 1.682 176.113 174.600 -0.282 0.000 1.020 271 S CA 1.184 59.280 58.200 -0.173 0.000 0.965 271 S CB -0.744 62.390 63.200 -0.110 0.000 0.798 271 S HN 0.231 nan 8.310 nan 0.000 0.488 272 V N 2.280 121.897 119.914 -0.494 0.000 2.515 272 V HA -0.089 4.031 4.120 0.000 0.000 0.250 272 V C 2.339 178.097 176.094 -0.559 0.000 1.058 272 V CA 1.862 63.822 62.300 -0.567 0.000 1.064 272 V CB -0.652 30.651 31.823 -0.866 0.000 0.675 272 V HN 0.532 nan 8.190 nan 0.000 0.461 273 K N 0.236 120.272 120.400 -0.607 0.000 2.459 273 K HA 0.081 4.401 4.320 0.000 0.000 0.193 273 K C -0.018 176.452 176.600 -0.217 0.000 1.030 273 K CA 0.467 56.499 56.287 -0.425 0.000 1.026 273 K CB 0.035 32.304 32.500 -0.385 0.000 0.809 273 K HN 0.492 nan 8.250 nan 0.000 0.504 274 N N -0.029 118.559 118.700 -0.187 0.000 2.697 274 N HA 0.106 4.846 4.740 0.000 0.000 0.253 274 N C -2.557 172.896 175.510 -0.096 0.000 1.604 274 N CA -0.914 52.066 53.050 -0.117 0.000 0.772 274 N CB 1.577 40.006 38.487 -0.097 0.000 1.267 274 N HN -0.193 nan 8.380 nan 0.000 0.510 275 P HA -0.224 nan 4.420 nan 0.000 0.218 275 P C 1.090 178.365 177.300 -0.042 0.000 1.148 275 P CA 1.278 64.341 63.100 -0.062 0.000 0.822 275 P CB 0.264 31.930 31.700 -0.055 0.000 0.784 276 K N -0.326 120.047 120.400 -0.045 0.000 2.283 276 K HA 0.044 4.364 4.320 0.000 0.000 0.202 276 K C 0.869 177.450 176.600 -0.031 0.000 1.048 276 K CA 0.845 57.112 56.287 -0.034 0.000 0.948 276 K CB -1.313 31.166 32.500 -0.035 0.000 0.742 276 K HN -0.000 nan 8.250 nan 0.000 0.458 277 A N 1.900 124.697 122.820 -0.039 0.000 2.327 277 A HA 0.456 4.776 4.320 0.000 0.000 0.283 277 A C -0.091 177.481 177.584 -0.021 0.000 1.127 277 A CA -0.874 51.143 52.037 -0.034 0.000 0.810 277 A CB 0.080 19.050 19.000 -0.049 0.000 1.066 277 A HN 0.260 nan 8.150 nan 0.000 0.492 278 I N 2.724 123.285 120.570 -0.015 0.000 2.996 278 I HA -0.050 4.120 4.170 0.000 0.000 0.285 278 I C 0.242 176.359 176.117 -0.000 0.000 1.173 278 I CA 0.237 61.532 61.300 -0.007 0.000 1.396 278 I CB -1.521 36.474 38.000 -0.008 0.000 1.470 278 I HN 0.417 nan 8.210 nan 0.000 0.586 279 K N 7.580 127.986 120.400 0.010 0.000 2.367 279 K HA 0.067 4.387 4.320 0.000 0.000 0.275 279 K C 0.288 176.902 176.600 0.023 0.000 1.125 279 K CA 0.398 56.701 56.287 0.027 0.000 1.133 279 K CB 0.348 32.876 32.500 0.047 0.000 0.875 279 K HN 0.653 nan 8.250 nan 0.000 0.467 280 K N 2.497 122.909 120.400 0.020 0.000 2.707 280 K HA 0.100 4.420 4.320 0.000 0.000 0.275 280 K C -1.592 175.004 176.600 -0.007 0.000 1.060 280 K CA -0.555 55.732 56.287 -0.000 0.000 0.969 280 K CB 0.595 33.087 32.500 -0.013 0.000 1.379 280 K HN 0.436 nan 8.250 nan 0.000 0.409 281 I N 0.069 120.622 120.570 -0.029 0.000 3.042 281 I HA 0.690 4.860 4.170 0.000 0.000 0.310 281 I C -1.215 174.817 176.117 -0.143 0.000 1.117 281 I CA -0.810 60.469 61.300 -0.036 0.000 1.003 281 I CB 2.049 40.092 38.000 0.071 0.000 1.228 281 I HN 0.159 nan 8.210 nan 0.000 0.443 282 V N 1.934 121.746 119.914 -0.171 0.000 2.667 282 V HA 0.842 4.962 4.120 0.000 0.000 0.308 282 V C -0.036 175.813 176.094 -0.409 0.000 1.048 282 V CA -0.204 61.946 62.300 -0.250 0.000 0.928 282 V CB 1.585 33.311 31.823 -0.162 0.000 1.004 282 V HN 1.011 nan 8.190 nan 0.000 0.444 283 T N 1.942 116.204 114.554 -0.488 0.000 2.830 283 T HA 0.663 5.013 4.350 0.000 0.000 0.322 283 T C -0.883 173.647 174.700 -0.283 0.000 1.501 283 T CA 0.168 61.901 62.100 -0.612 0.000 1.036 283 T CB 1.620 69.830 68.868 -1.096 0.000 1.379 283 T HN 1.097 nan 8.240 nan 0.000 0.493 284 A N 1.580 124.304 122.820 -0.161 0.000 2.340 284 A HA 0.536 4.856 4.320 0.000 0.000 0.268 284 A C 1.758 179.473 177.584 0.218 0.000 1.100 284 A CA 0.044 52.104 52.037 0.039 0.000 0.803 284 A CB 0.215 19.226 19.000 0.019 0.000 1.043 284 A HN 1.508 nan 8.150 nan 0.000 0.488 285 V N 0.380 120.417 119.914 0.205 0.000 3.140 285 V HA -0.187 3.933 4.120 0.000 0.000 0.269 285 V C 1.659 177.774 176.094 0.035 0.000 1.149 285 V CA 2.242 64.578 62.300 0.059 0.000 1.162 285 V CB -1.817 29.977 31.823 -0.047 0.000 0.756 285 V HN 0.982 nan 8.190 nan 0.000 0.523 286 S N -1.203 114.574 115.700 0.128 0.000 2.527 286 S HA 0.127 4.597 4.470 0.000 0.000 0.222 286 S C 1.070 175.802 174.600 0.220 0.000 0.985 286 S CA 0.321 58.647 58.200 0.210 0.000 0.921 286 S CB -0.294 63.026 63.200 0.199 0.000 0.772 286 S HN 0.516 nan 8.310 nan 0.000 0.529 287 S N 2.477 118.250 115.700 0.123 0.000 2.580 287 S HA 0.422 4.892 4.470 0.000 0.000 0.274 287 S C 0.240 174.658 174.600 -0.303 0.000 1.329 287 S CA -0.484 57.774 58.200 0.097 0.000 1.036 287 S CB 1.205 64.461 63.200 0.094 0.000 0.919 287 S HN 0.549 nan 8.310 nan 0.000 0.515 288 S N 1.839 117.423 115.700 -0.194 0.000 2.560 288 S HA 0.042 4.512 4.470 0.000 0.000 0.284 288 S C 1.477 175.698 174.600 -0.632 0.000 1.327 288 S CA -0.156 57.699 58.200 -0.574 0.000 1.055 288 S CB 0.423 63.642 63.200 0.031 0.000 0.868 288 S HN 0.801 nan 8.310 nan 0.000 0.506 289 S N 5.384 120.394 115.700 -1.150 0.000 2.507 289 S HA -0.113 4.358 4.470 0.000 0.000 0.235 289 S C 1.942 176.452 174.600 -0.150 0.000 0.988 289 S CA 0.860 58.786 58.200 -0.457 0.000 0.944 289 S CB -0.835 62.090 63.200 -0.459 0.000 0.762 289 S HN 0.855 nan 8.310 nan 0.000 0.526 290 L N 1.215 122.275 121.223 -0.272 0.000 2.089 290 L HA -0.114 4.226 4.340 0.000 0.000 0.213 290 L C 2.346 179.302 176.870 0.142 0.000 1.079 290 L CA 1.958 56.803 54.840 0.009 0.000 0.758 290 L CB -0.687 41.390 42.059 0.030 0.000 0.891 290 L HN 0.336 nan 8.230 nan 0.000 0.433 291 V N 0.594 120.577 119.914 0.114 0.000 2.332 291 V HA -0.321 3.799 4.120 0.000 0.000 0.248 291 V C 2.440 178.632 176.094 0.163 0.000 1.055 291 V CA 2.509 64.904 62.300 0.158 0.000 1.038 291 V CB -0.367 31.539 31.823 0.138 0.000 0.651 291 V HN 0.660 nan 8.190 nan 0.000 0.450 292 E N -0.523 119.766 120.200 0.149 0.000 2.047 292 E HA -0.277 4.073 4.350 0.000 0.000 0.191 292 E C 2.193 178.892 176.600 0.165 0.000 0.987 292 E CA 1.496 57.986 56.400 0.149 0.000 0.799 292 E CB -0.172 29.639 29.700 0.185 0.000 0.752 292 E HN 0.776 nan 8.360 nan 0.000 0.449 293 E N 0.080 120.392 120.200 0.187 0.000 2.049 293 E HA -0.254 4.096 4.350 0.000 0.000 0.198 293 E C 1.917 178.636 176.600 0.199 0.000 1.007 293 E CA 1.358 57.874 56.400 0.194 0.000 0.809 293 E CB -0.137 29.717 29.700 0.257 0.000 0.749 293 E HN 0.258 nan 8.360 nan 0.000 0.450 294 Y N 0.437 120.819 120.300 0.138 0.000 2.184 294 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 294 Y C 1.983 178.032 175.900 0.249 0.000 1.129 294 Y CA 1.337 59.531 58.100 0.158 0.000 1.144 294 Y CB 0.098 38.629 38.460 0.118 0.000 0.995 294 Y HN 0.037 nan 8.280 nan 0.000 0.513 295 L N -1.150 120.307 121.223 0.389 0.000 2.376 295 L HA -0.164 4.176 4.340 0.000 0.000 0.219 295 L C 2.360 179.392 176.870 0.270 0.000 1.133 295 L CA 0.761 55.823 54.840 0.369 0.000 0.816 295 L CB -0.528 41.684 42.059 0.254 0.000 0.933 295 L HN 0.133 nan 8.230 nan 0.000 0.449 296 S N 0.749 116.543 115.700 0.156 0.000 2.356 296 S HA -0.177 4.293 4.470 0.000 0.000 0.223 296 S C 1.430 176.021 174.600 -0.015 0.000 1.032 296 S CA 1.396 59.638 58.200 0.070 0.000 1.005 296 S CB -0.162 63.068 63.200 0.050 0.000 0.867 296 S HN 0.520 nan 8.310 nan 0.000 0.449 297 K N -0.075 120.236 120.400 -0.149 0.000 3.025 297 K HA 0.059 4.379 4.320 0.000 0.000 0.260 297 K C -0.481 175.652 176.600 -0.777 0.000 1.023 297 K CA 0.582 56.611 56.287 -0.430 0.000 1.194 297 K CB -0.302 31.855 32.500 -0.573 0.000 1.094 297 K HN 0.405 nan 8.250 nan 0.000 0.460 298 Y N -0.450 119.850 120.300 -0.000 0.000 2.861 298 Y HA 0.168 4.718 4.550 -0.000 0.000 0.284 298 Y C -0.421 175.509 175.900 0.050 0.000 1.006 298 Y CA -0.945 57.186 58.100 0.052 0.000 1.245 298 Y CB 0.190 38.730 38.460 0.133 0.000 1.415 298 Y HN 0.328 nan 8.280 nan 0.000 0.586 299 N N 0.331 119.108 118.700 0.128 0.000 2.878 299 N HA -0.190 4.550 4.740 0.000 0.000 0.247 299 N C -0.635 174.933 175.510 0.096 0.000 1.021 299 N CA 0.579 53.681 53.050 0.087 0.000 0.873 299 N CB -1.318 37.209 38.487 0.065 0.000 1.128 299 N HN 0.202 nan 8.380 nan 0.000 0.571 300 I N 2.166 122.819 120.570 0.138 0.000 2.322 300 I HA 0.069 4.239 4.170 0.000 0.000 0.292 300 I C 0.721 176.881 176.117 0.072 0.000 1.060 300 I CA -0.086 61.280 61.300 0.110 0.000 1.309 300 I CB 0.661 38.754 38.000 0.154 0.000 1.415 300 I HN 0.039 nan 8.210 nan 0.000 0.492 301 Q N 5.060 124.879 119.800 0.032 0.000 2.354 301 Q HA 0.404 4.744 4.340 0.000 0.000 0.244 301 Q C -0.299 175.666 176.000 -0.059 0.000 0.969 301 Q CA -0.595 55.207 55.803 -0.002 0.000 0.885 301 Q CB 2.138 30.871 28.738 -0.008 0.000 1.241 301 Q HN 0.624 nan 8.270 nan 0.000 0.461 302 V N -0.677 119.154 119.914 -0.139 0.000 2.384 302 V HA 0.344 4.464 4.120 0.000 0.000 0.287 302 V C -0.932 174.904 176.094 -0.431 0.000 1.020 302 V CA -0.809 61.287 62.300 -0.341 0.000 0.850 302 V CB 1.667 33.166 31.823 -0.539 0.000 0.987 302 V HN 0.638 nan 8.190 nan 0.000 0.436 303 D N 6.198 126.382 120.400 -0.360 0.000 2.380 303 D HA 0.271 4.911 4.640 0.000 0.000 0.230 303 D C -0.431 175.685 176.300 -0.305 0.000 1.154 303 D CA 0.225 54.080 54.000 -0.242 0.000 0.859 303 D CB 0.908 41.628 40.800 -0.133 0.000 1.045 303 D HN 0.739 nan 8.370 nan 0.000 0.495 304 W N 1.581 122.822 121.300 -0.097 0.000 2.170 304 W HA 0.242 4.902 4.660 0.000 0.000 0.336 304 W C 1.302 177.760 176.519 -0.102 0.000 1.283 304 W CA 0.025 57.297 57.345 -0.121 0.000 1.224 304 W CB 0.900 30.285 29.460 -0.125 0.000 1.132 304 W HN 0.094 nan 8.180 nan 0.000 0.571 305 T N 0.786 115.435 114.554 0.158 0.000 2.731 305 T HA 0.314 4.664 4.350 0.000 0.000 0.300 305 T C -0.562 174.172 174.700 0.057 0.000 1.283 305 T CA -0.989 61.150 62.100 0.065 0.000 1.005 305 T CB 0.758 69.625 68.868 -0.001 0.000 1.420 305 T HN 0.326 nan 8.240 nan 0.000 0.503 306 K N 0.877 121.296 120.400 0.031 0.000 2.234 306 K HA 0.399 4.719 4.320 0.000 0.000 0.251 306 K C -0.362 176.257 176.600 0.032 0.000 1.011 306 K CA -0.485 55.819 56.287 0.029 0.000 0.889 306 K CB 0.261 32.775 32.500 0.023 0.000 1.011 306 K HN 0.298 nan 8.250 nan 0.000 0.505 307 V N 0.932 120.870 119.914 0.040 0.000 2.530 307 V HA 0.451 4.571 4.120 0.000 0.000 0.282 307 V C 0.432 176.549 176.094 0.038 0.000 1.048 307 V CA 0.339 62.666 62.300 0.044 0.000 0.997 307 V CB 0.588 32.447 31.823 0.060 0.000 0.987 307 V HN 0.960 nan 8.190 nan 0.000 0.477 308 G N 3.217 112.035 108.800 0.030 0.000 2.380 308 G HA2 0.051 4.011 3.960 0.000 0.000 0.250 308 G HA3 0.051 4.011 3.960 0.000 0.000 0.250 308 G C 0.118 175.031 174.900 0.023 0.000 1.578 308 G CA -0.073 45.046 45.100 0.033 0.000 0.974 308 G HN 0.538 nan 8.290 nan 0.000 0.680 309 S N 0.557 116.273 115.700 0.026 0.000 2.368 309 S HA -0.107 4.363 4.470 0.000 0.000 0.224 309 S C 2.722 177.328 174.600 0.011 0.000 1.029 309 S CA 1.626 59.837 58.200 0.018 0.000 0.988 309 S CB -0.077 63.142 63.200 0.031 0.000 0.838 309 S HN 0.767 nan 8.310 nan 0.000 0.462 310 V N 2.672 122.602 119.914 0.026 0.000 2.255 310 V HA -0.226 3.894 4.120 0.000 0.000 0.247 310 V C 2.192 178.313 176.094 0.044 0.000 1.051 310 V CA 1.921 64.233 62.300 0.019 0.000 1.018 310 V CB -0.796 31.063 31.823 0.060 0.000 0.641 310 V HN 0.375 nan 8.190 nan 0.000 0.445 311 D N -0.002 120.443 120.400 0.075 0.000 2.116 311 D HA -0.167 4.473 4.640 0.000 0.000 0.193 311 D C 2.105 178.435 176.300 0.049 0.000 0.998 311 D CA 1.628 55.680 54.000 0.088 0.000 0.836 311 D CB -0.242 40.585 40.800 0.046 0.000 0.951 311 D HN 0.418 nan 8.370 nan 0.000 0.449 312 I N 1.245 121.818 120.570 0.004 0.000 2.127 312 I HA -0.311 3.859 4.170 0.000 0.000 0.241 312 I C 2.578 178.671 176.117 -0.041 0.000 1.075 312 I CA 1.176 62.459 61.300 -0.030 0.000 1.334 312 I CB -0.320 37.651 38.000 -0.049 0.000 1.040 312 I HN -0.067 nan 8.210 nan 0.000 0.405 313 A N 0.301 123.086 122.820 -0.057 0.000 1.903 313 A HA -0.291 4.029 4.320 0.000 0.000 0.219 313 A C 2.223 179.704 177.584 -0.172 0.000 1.191 313 A CA 1.960 53.941 52.037 -0.093 0.000 0.638 313 A CB -1.044 17.869 19.000 -0.144 0.000 0.823 313 A HN 0.456 nan 8.150 nan 0.000 0.451 314 H N -0.736 118.283 119.070 -0.085 0.000 2.326 314 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 314 H C 2.124 177.355 175.328 -0.161 0.000 1.081 314 H CA 1.768 57.733 56.048 -0.139 0.000 1.334 314 H CB -0.286 29.422 29.762 -0.091 0.000 1.385 314 H HN 0.611 nan 8.280 nan 0.000 0.504 315 K N 0.843 121.250 120.400 0.011 0.000 2.063 315 K HA -0.109 4.211 4.320 0.000 0.000 0.208 315 K C 2.185 178.737 176.600 -0.080 0.000 1.048 315 K CA 1.246 57.510 56.287 -0.039 0.000 0.928 315 K CB 0.016 32.495 32.500 -0.035 0.000 0.713 315 K HN -0.029 nan 8.250 nan 0.000 0.442 316 V N 1.285 121.148 119.914 -0.085 0.000 2.255 316 V HA -0.296 3.824 4.120 0.000 0.000 0.247 316 V C 2.450 178.453 176.094 -0.151 0.000 1.051 316 V CA 2.066 64.327 62.300 -0.065 0.000 1.018 316 V CB -0.911 30.923 31.823 0.018 0.000 0.641 316 V HN 0.512 nan 8.190 nan 0.000 0.445 317 A N 0.264 122.812 122.820 -0.453 0.000 1.841 317 A HA -0.315 4.005 4.320 0.000 0.000 0.216 317 A C 1.949 179.337 177.584 -0.328 0.000 1.199 317 A CA 2.334 53.863 52.037 -0.847 0.000 0.621 317 A CB -1.096 17.156 19.000 -1.246 0.000 0.835 317 A HN 0.529 nan 8.150 nan 0.000 0.445 318 D N -0.265 120.006 120.400 -0.214 0.000 2.292 318 D HA -0.170 4.470 4.640 0.000 0.000 0.205 318 D C 1.453 177.703 176.300 -0.083 0.000 0.994 318 D CA 1.619 55.550 54.000 -0.115 0.000 0.897 318 D CB -0.088 40.664 40.800 -0.079 0.000 0.907 318 D HN 0.898 nan 8.370 nan 0.000 0.467 319 E N -0.568 119.585 120.200 -0.080 0.000 2.734 319 E HA 0.058 4.408 4.350 0.000 0.000 0.211 319 E C -0.121 176.457 176.600 -0.037 0.000 0.991 319 E CA -0.372 55.998 56.400 -0.051 0.000 1.065 319 E CB -0.338 29.334 29.700 -0.045 0.000 1.047 319 E HN -0.067 nan 8.360 nan 0.000 0.470 320 N N 0.990 119.668 118.700 -0.036 0.000 2.698 320 N HA -0.276 4.464 4.740 0.000 0.000 0.258 320 N C -0.463 175.050 175.510 0.006 0.000 0.978 320 N CA 0.758 53.810 53.050 0.003 0.000 0.777 320 N CB -0.849 37.638 38.487 0.000 0.000 0.907 320 N HN 0.581 nan 8.380 nan 0.000 0.543 321 A N -0.039 122.783 122.820 0.005 0.000 2.327 321 A HA 0.413 4.733 4.320 0.000 0.000 0.255 321 A C 1.455 179.037 177.584 -0.004 0.000 1.099 321 A CA -0.038 51.995 52.037 -0.007 0.000 0.801 321 A CB 0.190 19.175 19.000 -0.024 0.000 1.062 321 A HN 0.443 nan 8.150 nan 0.000 0.496 322 L N -0.060 121.158 121.223 -0.009 0.000 2.044 322 L HA 0.374 4.714 4.340 0.000 0.000 0.205 322 L C 0.922 177.783 176.870 -0.015 0.000 1.075 322 L CA 2.566 57.400 54.840 -0.009 0.000 0.747 322 L CB -0.452 41.619 42.059 0.021 0.000 0.903 322 L HN 1.052 nan 8.230 nan 0.000 0.435 323 A N -2.725 120.088 122.820 -0.013 0.000 2.536 323 A HA 0.734 5.054 4.320 0.000 0.000 0.293 323 A C -0.704 176.812 177.584 -0.114 0.000 1.119 323 A CA -0.153 51.821 52.037 -0.106 0.000 0.654 323 A CB 0.257 19.206 19.000 -0.085 0.000 1.291 323 A HN 0.317 nan 8.150 nan 0.000 0.439 324 G N -1.362 107.288 108.800 -0.251 0.000 2.690 324 G HA2 0.932 4.892 3.960 0.000 0.000 0.291 324 G HA3 0.932 4.892 3.960 0.000 0.000 0.291 324 G C -1.142 173.732 174.900 -0.043 0.000 1.403 324 G CA 0.093 45.113 45.100 -0.134 0.000 0.864 324 G HN 2.082 nan 8.290 nan 0.000 0.480 325 F N -1.873 118.015 119.950 -0.104 0.000 2.770 325 F HA 0.767 5.295 4.527 0.001 0.000 0.313 325 F C -1.222 174.587 175.800 0.014 0.000 1.154 325 F CA -1.270 56.742 58.000 0.019 0.000 0.923 325 F CB 1.142 40.300 39.000 0.262 0.000 1.301 325 F HN 0.507 nan 8.300 nan 0.000 0.449 326 E N 0.487 120.797 120.200 0.182 0.000 2.299 326 E HA 0.245 4.595 4.350 0.000 0.000 0.265 326 E C -0.269 176.422 176.600 0.152 0.000 0.911 326 E CA -0.570 55.860 56.400 0.051 0.000 0.789 326 E CB 2.187 31.904 29.700 0.029 0.000 1.246 326 E HN 0.772 nan 8.360 nan 0.000 0.427 327 E N 0.378 120.635 120.200 0.094 0.000 2.409 327 E HA -0.198 4.152 4.350 0.000 0.000 0.198 327 E C 0.825 177.161 176.600 -0.439 0.000 1.024 327 E CA 1.093 57.517 56.400 0.040 0.000 0.861 327 E CB -0.448 29.432 29.700 0.299 0.000 0.788 327 E HN 0.385 nan 8.360 nan 0.000 0.521 328 N N 0.482 119.026 118.700 -0.260 0.000 2.370 328 N HA 0.162 4.902 4.740 0.000 0.000 0.198 328 N C 0.616 175.866 175.510 -0.433 0.000 1.156 328 N CA 0.444 53.242 53.050 -0.419 0.000 0.839 328 N CB 0.559 38.986 38.487 -0.100 0.000 0.989 328 N HN 0.301 nan 8.380 nan 0.000 0.468 329 G N -1.244 107.360 108.800 -0.327 0.000 2.549 329 G HA2 0.403 4.363 3.960 0.000 0.000 0.404 329 G HA3 0.403 4.363 3.960 0.000 0.000 0.404 329 G C -0.112 174.800 174.900 0.019 0.000 1.292 329 G CA -0.130 44.874 45.100 -0.160 0.000 0.935 329 G HN 1.299 nan 8.290 nan 0.000 0.512 330 G N -1.638 107.221 108.800 0.099 0.000 3.445 330 G HA2 0.411 4.371 3.960 0.000 0.000 0.634 330 G HA3 0.411 4.371 3.960 0.000 0.000 0.634 330 G C -0.492 174.583 174.900 0.293 0.000 0.909 330 G CA 0.555 45.752 45.100 0.162 0.000 0.740 330 G HN 2.226 nan 8.290 nan 0.000 0.441 331 F N 5.152 125.188 119.950 0.143 0.000 2.569 331 F HA 0.811 5.338 4.527 0.000 0.000 0.312 331 F C -0.127 175.780 175.800 0.178 0.000 1.109 331 F CA -1.730 56.382 58.000 0.187 0.000 0.919 331 F CB 1.733 40.815 39.000 0.136 0.000 1.211 331 F HN 0.546 nan 8.300 nan 0.000 0.446 332 M N 6.370 125.684 119.600 -0.476 0.000 2.149 332 M HA 0.339 4.819 4.480 0.000 0.000 0.342 332 M C -1.882 174.183 176.300 -0.393 0.000 1.068 332 M CA -0.663 54.477 55.300 -0.267 0.000 0.991 332 M CB 0.762 33.290 32.600 -0.120 0.000 1.596 332 M HN 0.764 nan 8.290 nan 0.000 0.439 333 Y N 5.715 125.886 120.300 -0.215 0.000 2.721 333 Y HA 0.418 4.967 4.550 -0.000 0.000 0.328 333 Y C -2.090 173.704 175.900 -0.175 0.000 1.003 333 Y CA -2.203 55.822 58.100 -0.124 0.000 1.275 333 Y CB 0.854 39.366 38.460 0.086 0.000 1.097 333 Y HN 0.509 nan 8.280 nan 0.000 0.514 334 P HA -0.250 nan 4.420 nan 0.000 0.219 334 P C -1.228 175.666 177.300 -0.677 0.000 1.161 334 P CA 2.552 65.268 63.100 -0.640 0.000 0.909 334 P CB -0.648 30.830 31.700 -0.371 0.000 0.793 335 P HA -0.233 nan 4.420 nan 0.000 0.217 335 P C 1.489 178.524 177.300 -0.442 0.000 1.148 335 P CA 1.801 64.529 63.100 -0.621 0.000 0.834 335 P CB -0.478 30.734 31.700 -0.814 0.000 0.783 336 H N 0.187 118.901 119.070 -0.594 0.000 2.272 336 H HA 0.074 4.630 4.556 0.000 0.000 0.320 336 H C 0.920 176.213 175.328 -0.057 0.000 1.072 336 H CA 0.610 56.559 56.048 -0.165 0.000 1.458 336 H CB 0.549 30.288 29.762 -0.038 0.000 1.456 336 H HN 0.126 nan 8.280 nan 0.000 0.551 337 Q N -1.739 117.941 119.800 -0.200 0.000 2.534 337 Q HA 0.112 4.452 4.340 0.000 0.000 0.290 337 Q C -0.901 174.921 176.000 -0.297 0.000 0.991 337 Q CA -0.872 54.760 55.803 -0.285 0.000 0.783 337 Q CB 0.717 29.362 28.738 -0.154 0.000 1.470 337 Q HN 0.261 nan 8.270 nan 0.000 0.406 338 Y N -0.131 120.140 120.300 -0.049 0.000 2.561 338 Y HA 0.080 4.630 4.550 0.001 0.000 0.291 338 Y C 1.263 177.123 175.900 -0.067 0.000 1.141 338 Y CA 0.468 58.523 58.100 -0.076 0.000 1.303 338 Y CB 0.360 38.762 38.460 -0.097 0.000 1.015 338 Y HN 0.486 nan 8.280 nan 0.000 0.547 339 V N -0.833 119.129 119.914 0.079 0.000 3.170 339 V HA 0.344 4.464 4.120 0.000 0.000 0.309 339 V C 0.336 176.480 176.094 0.083 0.000 1.071 339 V CA -1.774 60.563 62.300 0.062 0.000 1.063 339 V CB 0.859 32.717 31.823 0.058 0.000 1.123 339 V HN 0.081 nan 8.190 nan 0.000 0.464 340 R N 1.611 122.162 120.500 0.084 0.000 2.489 340 R HA 0.342 4.682 4.340 0.000 0.000 0.287 340 R C -0.604 175.791 176.300 0.158 0.000 1.053 340 R CA -0.040 56.133 56.100 0.122 0.000 1.036 340 R CB 0.104 30.465 30.300 0.102 0.000 0.966 340 R HN 0.853 nan 8.270 nan 0.000 0.432 341 D N 2.405 122.938 120.400 0.222 0.000 2.358 341 D HA 0.128 4.768 4.640 0.000 0.000 0.253 341 D C 0.916 177.358 176.300 0.237 0.000 1.288 341 D CA -0.375 53.781 54.000 0.259 0.000 0.950 341 D CB 1.469 42.485 40.800 0.360 0.000 1.197 341 D HN 0.626 nan 8.370 nan 0.000 0.550 342 G N 2.496 111.384 108.800 0.147 0.000 2.476 342 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 342 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 342 G C 1.353 176.393 174.900 0.233 0.000 1.164 342 G CA 1.246 46.429 45.100 0.138 0.000 0.768 342 G HN 0.553 nan 8.290 nan 0.000 0.560 343 A N 0.085 123.005 122.820 0.167 0.000 1.898 343 A HA 0.072 4.392 4.320 0.000 0.000 0.216 343 A C 2.322 180.001 177.584 0.158 0.000 1.181 343 A CA 2.131 54.284 52.037 0.194 0.000 0.620 343 A CB -0.372 18.691 19.000 0.104 0.000 0.819 343 A HN 0.380 nan 8.150 nan 0.000 0.442 344 M N 0.469 120.114 119.600 0.075 0.000 2.149 344 M HA -0.127 4.353 4.480 0.000 0.000 0.261 344 M C 2.072 178.414 176.300 0.070 0.000 1.064 344 M CA 2.236 57.531 55.300 -0.007 0.000 1.102 344 M CB -0.524 32.116 32.600 0.067 0.000 1.369 344 M HN 0.321 nan 8.290 nan 0.000 0.408 345 S N -0.293 115.522 115.700 0.191 0.000 2.355 345 S HA -0.092 4.378 4.470 0.000 0.000 0.222 345 S C 1.666 176.431 174.600 0.276 0.000 1.031 345 S CA 1.316 59.633 58.200 0.195 0.000 0.993 345 S CB -0.767 62.607 63.200 0.290 0.000 0.859 345 S HN 0.659 nan 8.310 nan 0.000 0.453 346 F N 2.845 122.934 119.950 0.232 0.000 2.161 346 F HA -0.123 4.403 4.527 -0.000 0.000 0.300 346 F C 2.240 178.092 175.800 0.087 0.000 1.089 346 F CA 1.014 59.172 58.000 0.265 0.000 1.282 346 F CB -0.652 38.438 39.000 0.151 0.000 1.010 346 F HN 0.170 nan 8.300 nan 0.000 0.485 347 A N 0.696 123.485 122.820 -0.052 0.000 1.873 347 A HA -0.086 4.234 4.320 0.000 0.000 0.215 347 A C 2.299 179.740 177.584 -0.238 0.000 1.186 347 A CA 1.640 53.562 52.037 -0.193 0.000 0.616 347 A CB -1.161 17.798 19.000 -0.068 0.000 0.823 347 A HN 0.485 nan 8.150 nan 0.000 0.442 348 L N -1.628 119.470 121.223 -0.208 0.000 2.131 348 L HA -0.189 4.151 4.340 0.000 0.000 0.210 348 L C 2.730 179.378 176.870 -0.370 0.000 1.092 348 L CA 1.562 56.261 54.840 -0.235 0.000 0.759 348 L CB -0.377 41.505 42.059 -0.295 0.000 0.903 348 L HN 0.468 nan 8.230 nan 0.000 0.435 349 M N -0.048 119.288 119.600 -0.440 0.000 2.099 349 M HA -0.172 4.308 4.480 0.000 0.000 0.262 349 M C 2.062 177.996 176.300 -0.609 0.000 1.067 349 M CA 1.827 56.751 55.300 -0.626 0.000 1.124 349 M CB -0.372 31.755 32.600 -0.788 0.000 1.353 349 M HN 0.062 nan 8.290 nan 0.000 0.410 350 L N -0.655 120.222 121.223 -0.576 0.000 2.265 350 L HA -0.202 4.138 4.340 0.000 0.000 0.215 350 L C 2.335 179.028 176.870 -0.294 0.000 1.117 350 L CA 1.196 55.741 54.840 -0.491 0.000 0.782 350 L CB -0.763 41.011 42.059 -0.474 0.000 0.914 350 L HN 0.486 nan 8.230 nan 0.000 0.441 351 E N 0.312 120.317 120.200 -0.324 0.000 2.014 351 E HA -0.193 4.157 4.350 0.000 0.000 0.190 351 E C 2.239 178.484 176.600 -0.593 0.000 0.980 351 E CA 0.523 56.781 56.400 -0.236 0.000 0.807 351 E CB -0.022 29.694 29.700 0.027 0.000 0.770 351 E HN 0.289 nan 8.360 nan 0.000 0.451 352 L N 1.691 122.209 121.223 -1.175 0.000 2.034 352 L HA -0.234 4.106 4.340 0.000 0.000 0.217 352 L C 2.337 178.680 176.870 -0.878 0.000 1.077 352 L CA 1.475 55.314 54.840 -1.668 0.000 0.769 352 L CB -0.563 40.690 42.059 -1.344 0.000 0.890 352 L HN 0.331 nan 8.230 nan 0.000 0.435 353 L N -0.064 120.786 121.223 -0.622 0.000 2.093 353 L HA -0.138 4.202 4.340 0.000 0.000 0.208 353 L C 2.750 179.509 176.870 -0.185 0.000 1.085 353 L CA 1.912 56.505 54.840 -0.411 0.000 0.755 353 L CB -1.201 40.567 42.059 -0.485 0.000 0.904 353 L HN 0.362 nan 8.230 nan 0.000 0.435 354 A N -0.570 122.183 122.820 -0.111 0.000 1.898 354 A HA -0.249 4.071 4.320 0.000 0.000 0.216 354 A C 2.088 179.631 177.584 -0.068 0.000 1.181 354 A CA 1.751 53.805 52.037 0.028 0.000 0.620 354 A CB -0.742 18.281 19.000 0.039 0.000 0.819 354 A HN 0.605 nan 8.150 nan 0.000 0.442 355 N N -1.038 117.563 118.700 -0.165 0.000 2.457 355 N HA -0.086 4.654 4.740 0.000 0.000 0.180 355 N C 0.965 176.419 175.510 -0.093 0.000 1.050 355 N CA 0.482 53.475 53.050 -0.096 0.000 0.906 355 N CB 0.081 38.545 38.487 -0.038 0.000 0.968 355 N HN 0.362 nan 8.380 nan 0.000 0.445 356 E N 0.472 120.575 120.200 -0.161 0.000 2.447 356 E HA -0.044 4.306 4.350 0.000 0.000 0.195 356 E C 0.058 176.623 176.600 -0.059 0.000 1.028 356 E CA 0.002 56.340 56.400 -0.102 0.000 0.876 356 E CB -0.291 29.315 29.700 -0.157 0.000 0.885 356 E HN 0.365 nan 8.360 nan 0.000 0.500 357 N N 0.437 119.107 118.700 -0.051 0.000 2.708 357 N HA -0.187 4.553 4.740 0.000 0.000 0.249 357 N C -0.962 174.539 175.510 -0.015 0.000 1.097 357 N CA -0.018 53.021 53.050 -0.019 0.000 0.710 357 N CB -0.343 38.135 38.487 -0.015 0.000 1.032 357 N HN -0.108 nan 8.380 nan 0.000 0.551 358 V N 0.595 120.487 119.914 -0.036 0.000 2.815 358 V HA 0.429 4.549 4.120 0.000 0.000 0.314 358 V C 0.519 176.588 176.094 -0.042 0.000 1.064 358 V CA -0.422 61.856 62.300 -0.037 0.000 0.952 358 V CB 1.816 33.605 31.823 -0.057 0.000 1.020 358 V HN 0.350 nan 8.190 nan 0.000 0.439 359 S N 1.565 117.251 115.700 -0.023 0.000 2.593 359 S HA 0.112 4.582 4.470 0.000 0.000 0.269 359 S C 1.516 176.087 174.600 -0.049 0.000 1.334 359 S CA 0.225 58.412 58.200 -0.021 0.000 1.015 359 S CB 1.219 64.421 63.200 0.005 0.000 0.912 359 S HN 1.190 nan 8.310 nan 0.000 0.541 360 S N 2.554 118.222 115.700 -0.052 0.000 2.365 360 S HA -0.187 4.283 4.470 0.000 0.000 0.225 360 S C 2.098 176.775 174.600 0.129 0.000 1.039 360 S CA 1.122 59.317 58.200 -0.009 0.000 1.033 360 S CB -1.509 61.707 63.200 0.027 0.000 0.887 360 S HN 1.246 nan 8.310 nan 0.000 0.447 361 A N 1.802 124.676 122.820 0.090 0.000 1.883 361 A HA -0.171 4.149 4.320 0.000 0.000 0.217 361 A C 2.268 179.908 177.584 0.093 0.000 1.186 361 A CA 1.826 53.923 52.037 0.100 0.000 0.624 361 A CB -1.003 18.026 19.000 0.049 0.000 0.822 361 A HN 0.748 nan 8.150 nan 0.000 0.444 362 E N -0.410 119.813 120.200 0.039 0.000 2.047 362 E HA -0.156 4.194 4.350 0.000 0.000 0.191 362 E C 2.025 178.619 176.600 -0.010 0.000 0.987 362 E CA 0.898 57.309 56.400 0.019 0.000 0.799 362 E CB -0.229 29.471 29.700 -0.000 0.000 0.752 362 E HN 0.521 nan 8.360 nan 0.000 0.449 363 L N 0.316 121.493 121.223 -0.076 0.000 2.010 363 L HA -0.254 4.086 4.340 0.000 0.000 0.219 363 L C 2.326 179.039 176.870 -0.261 0.000 1.077 363 L CA 1.860 56.572 54.840 -0.213 0.000 0.773 363 L CB -0.526 41.315 42.059 -0.363 0.000 0.892 363 L HN 0.273 nan 8.230 nan 0.000 0.436 364 F N 0.362 120.234 119.950 -0.130 0.000 2.171 364 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 364 F C 2.310 178.067 175.800 -0.072 0.000 1.090 364 F CA 1.418 59.345 58.000 -0.121 0.000 1.293 364 F CB -0.289 38.657 39.000 -0.091 0.000 1.013 364 F HN 0.205 nan 8.300 nan 0.000 0.486 365 D N -0.103 120.377 120.400 0.133 0.000 2.263 365 D HA -0.120 4.520 4.640 0.000 0.000 0.208 365 D C 1.977 178.321 176.300 0.074 0.000 0.971 365 D CA 0.736 54.794 54.000 0.097 0.000 0.867 365 D CB -0.313 40.533 40.800 0.076 0.000 0.929 365 D HN 0.291 nan 8.370 nan 0.000 0.492 366 R N -0.270 120.250 120.500 0.034 0.000 2.357 366 R HA -0.037 4.303 4.340 0.000 0.000 0.202 366 R C 0.108 176.504 176.300 0.161 0.000 1.047 366 R CA 0.128 56.279 56.100 0.085 0.000 1.034 366 R CB 0.116 30.455 30.300 0.064 0.000 0.875 366 R HN 0.061 nan 8.270 nan 0.000 0.473 367 L N 0.719 121.969 121.223 0.044 0.000 2.375 367 L HA 0.354 4.694 4.340 0.000 0.000 0.268 367 L C -2.026 174.957 176.870 0.187 0.000 1.058 367 L CA -2.787 52.078 54.840 0.042 0.000 0.803 367 L CB 0.659 42.667 42.059 -0.085 0.000 1.212 367 L HN -0.234 nan 8.230 nan 0.000 0.451 368 P HA 0.070 nan 4.420 nan 0.000 0.266 368 P C -0.919 176.574 177.300 0.321 0.000 1.195 368 P CA -0.147 63.139 63.100 0.310 0.000 0.768 368 P CB 0.317 32.292 31.700 0.459 0.000 0.838 369 K N 3.925 124.451 120.400 0.211 0.000 2.240 369 K HA 0.283 4.603 4.320 0.000 0.000 0.271 369 K C -1.434 175.261 176.600 0.159 0.000 1.018 369 K CA -0.408 55.988 56.287 0.181 0.000 0.874 369 K CB 0.333 32.907 32.500 0.123 0.000 1.098 369 K HN 0.357 nan 8.250 nan 0.000 0.458 370 Y N 2.614 122.987 120.300 0.122 0.000 2.499 370 Y HA 0.322 4.873 4.550 0.000 0.000 0.347 370 Y C -0.970 174.934 175.900 0.006 0.000 0.987 370 Y CA -0.759 57.471 58.100 0.217 0.000 1.044 370 Y CB 1.573 40.214 38.460 0.301 0.000 1.245 370 Y HN 0.424 nan 8.280 nan 0.000 0.461 371 Y N 2.841 123.270 120.300 0.214 0.000 2.330 371 Y HA 0.495 5.044 4.550 -0.000 0.000 0.336 371 Y C -0.475 175.458 175.900 0.055 0.000 1.036 371 Y CA -1.031 57.122 58.100 0.089 0.000 1.125 371 Y CB 1.292 39.769 38.460 0.028 0.000 1.194 371 Y HN 0.426 nan 8.280 nan 0.000 0.469 372 L N 4.030 125.283 121.223 0.050 0.000 2.322 372 L HA 0.837 5.177 4.340 0.000 0.000 0.279 372 L C -1.191 175.639 176.870 -0.068 0.000 1.036 372 L CA -0.571 54.250 54.840 -0.032 0.000 0.807 372 L CB 1.327 43.333 42.059 -0.089 0.000 1.226 372 L HN 0.413 nan 8.230 nan 0.000 0.433 373 V N 5.388 125.247 119.914 -0.090 0.000 2.569 373 V HA 0.528 4.648 4.120 0.000 0.000 0.301 373 V C -0.470 175.559 176.094 -0.108 0.000 1.044 373 V CA -0.769 61.476 62.300 -0.092 0.000 0.874 373 V CB 1.498 33.275 31.823 -0.077 0.000 1.002 373 V HN 0.874 nan 8.190 nan 0.000 0.424 374 K N 2.568 122.910 120.400 -0.096 0.000 2.378 374 K HA 0.941 5.261 4.320 0.000 0.000 0.244 374 K C -1.136 175.426 176.600 -0.062 0.000 1.039 374 K CA -0.548 55.693 56.287 -0.077 0.000 0.863 374 K CB 2.786 35.246 32.500 -0.067 0.000 1.326 374 K HN 0.547 nan 8.250 nan 0.000 0.460 375 T N 0.195 114.724 114.554 -0.042 0.000 2.774 375 T HA 0.266 4.616 4.350 0.000 0.000 0.325 375 T C -1.876 172.815 174.700 -0.015 0.000 1.753 375 T CA -0.940 61.140 62.100 -0.033 0.000 1.024 375 T CB 1.452 70.295 68.868 -0.042 0.000 1.628 375 T HN 0.558 nan 8.240 nan 0.000 0.497 376 K N 1.225 121.619 120.400 -0.010 0.000 2.324 376 K HA 0.785 5.105 4.320 0.000 0.000 0.253 376 K C -1.234 175.364 176.600 -0.004 0.000 0.932 376 K CA -0.975 55.313 56.287 0.001 0.000 0.799 376 K CB 2.785 35.289 32.500 0.006 0.000 1.154 376 K HN 0.406 nan 8.250 nan 0.000 0.425 377 V N 1.352 121.266 119.914 -0.000 0.000 2.686 377 V HA 0.286 4.406 4.120 0.000 0.000 0.306 377 V C -1.222 174.871 176.094 -0.002 0.000 1.065 377 V CA -0.797 61.500 62.300 -0.005 0.000 0.894 377 V CB 1.806 33.622 31.823 -0.010 0.000 1.004 377 V HN 0.657 nan 8.190 nan 0.000 0.424 378 D N 4.239 124.638 120.400 -0.003 0.000 2.423 378 D HA 0.226 4.866 4.640 0.000 0.000 0.238 378 D C -0.012 176.283 176.300 -0.008 0.000 1.142 378 D CA 0.459 54.458 54.000 -0.003 0.000 0.884 378 D CB 1.079 41.878 40.800 -0.003 0.000 1.199 378 D HN 0.665 nan 8.370 nan 0.000 0.438 379 L N 2.196 123.414 121.223 -0.009 0.000 2.261 379 L HA 0.142 4.482 4.340 0.000 0.000 0.289 379 L C 0.146 177.007 176.870 -0.016 0.000 1.059 379 L CA -0.882 53.947 54.840 -0.018 0.000 0.816 379 L CB 0.477 42.522 42.059 -0.023 0.000 1.191 379 L HN 0.223 nan 8.230 nan 0.000 0.431 380 K N 7.212 127.602 120.400 -0.017 0.000 2.436 380 K HA 0.242 4.562 4.320 0.000 0.000 0.275 380 K C -2.459 174.132 176.600 -0.015 0.000 0.999 380 K CA -0.869 55.410 56.287 -0.014 0.000 0.980 380 K CB 0.631 33.123 32.500 -0.013 0.000 0.919 380 K HN 0.206 nan 8.250 nan 0.000 0.484 381 P HA 0.139 nan 4.420 nan 0.000 0.272 381 P C -0.303 176.990 177.300 -0.012 0.000 1.223 381 P CA 0.501 63.594 63.100 -0.011 0.000 0.784 381 P CB 0.700 32.396 31.700 -0.007 0.000 0.923 382 G N 0.420 109.213 108.800 -0.012 0.000 2.221 382 G HA2 -0.172 3.788 3.960 0.000 0.000 0.265 382 G HA3 -0.172 3.788 3.960 0.000 0.000 0.265 382 G C -0.563 174.328 174.900 -0.015 0.000 1.041 382 G CA -0.111 44.982 45.100 -0.012 0.000 0.807 382 G HN 0.542 nan 8.290 nan 0.000 0.502 383 L N -0.112 121.098 121.223 -0.022 0.000 2.476 383 L HA 0.805 5.145 4.340 0.000 0.000 0.269 383 L C -0.550 176.294 176.870 -0.043 0.000 0.965 383 L CA -1.323 53.500 54.840 -0.029 0.000 0.845 383 L CB 1.662 43.704 42.059 -0.029 0.000 1.259 383 L HN 0.115 nan 8.230 nan 0.000 0.403 384 M N 4.496 124.066 119.600 -0.050 0.000 2.209 384 M HA 0.220 4.700 4.480 0.000 0.000 0.355 384 M C 1.091 177.313 176.300 -0.130 0.000 1.171 384 M CA 0.021 55.279 55.300 -0.071 0.000 1.069 384 M CB 1.752 34.323 32.600 -0.049 0.000 1.622 384 M HN 0.634 nan 8.290 nan 0.000 0.459 385 V N 4.488 124.286 119.914 -0.192 0.000 2.453 385 V HA -0.214 3.906 4.120 0.000 0.000 0.252 385 V C 1.877 177.636 176.094 -0.558 0.000 1.068 385 V CA 2.671 64.731 62.300 -0.400 0.000 1.070 385 V CB -0.456 31.113 31.823 -0.424 0.000 0.664 385 V HN 0.974 nan 8.190 nan 0.000 0.461 386 E N -0.779 119.255 120.200 -0.275 0.000 2.204 386 E HA -0.237 4.113 4.350 0.000 0.000 0.195 386 E C 1.990 178.575 176.600 -0.025 0.000 0.990 386 E CA 1.357 57.701 56.400 -0.093 0.000 0.821 386 E CB -0.009 29.695 29.700 0.006 0.000 0.750 386 E HN 0.695 nan 8.360 nan 0.000 0.477 387 E N 0.542 120.706 120.200 -0.060 0.000 2.112 387 E HA -0.105 4.245 4.350 0.000 0.000 0.190 387 E C 2.216 178.823 176.600 0.011 0.000 0.979 387 E CA 0.382 56.776 56.400 -0.009 0.000 0.814 387 E CB -0.116 29.574 29.700 -0.017 0.000 0.762 387 E HN 0.360 nan 8.360 nan 0.000 0.460 388 I N 0.499 121.041 120.570 -0.046 0.000 2.142 388 I HA -0.289 3.881 4.170 0.000 0.000 0.240 388 I C 2.396 178.608 176.117 0.159 0.000 1.078 388 I CA 1.326 62.634 61.300 0.013 0.000 1.343 388 I CB -1.601 36.362 38.000 -0.063 0.000 1.046 388 I HN 0.159 nan 8.210 nan 0.000 0.405 389 Y N 1.334 121.671 120.300 0.063 0.000 2.040 389 Y HA -0.314 4.240 4.550 0.006 0.000 0.275 389 Y C 2.841 178.787 175.900 0.078 0.000 1.171 389 Y CA 0.908 59.052 58.100 0.074 0.000 1.123 389 Y CB -0.398 38.096 38.460 0.057 0.000 0.963 389 Y HN 0.119 nan 8.280 nan 0.000 0.493 390 K N 0.567 121.108 120.400 0.235 0.000 2.089 390 K HA -0.230 4.090 4.320 0.000 0.000 0.210 390 K C 1.914 178.593 176.600 0.131 0.000 1.048 390 K CA 1.264 57.639 56.287 0.146 0.000 0.926 390 K CB -0.305 32.255 32.500 0.100 0.000 0.714 390 K HN 0.232 nan 8.250 nan 0.000 0.448 391 K N 1.133 121.612 120.400 0.132 0.000 1.965 391 K HA -0.071 4.249 4.320 0.000 0.000 0.214 391 K C 2.243 178.944 176.600 0.168 0.000 1.042 391 K CA 1.334 57.692 56.287 0.119 0.000 0.950 391 K CB -0.556 32.001 32.500 0.096 0.000 0.733 391 K HN 0.221 nan 8.250 nan 0.000 0.441 392 I N 0.248 120.956 120.570 0.230 0.000 2.300 392 I HA -0.300 3.870 4.170 0.000 0.000 0.252 392 I C 2.297 178.649 176.117 0.392 0.000 1.119 392 I CA 1.115 62.635 61.300 0.367 0.000 1.384 392 I CB -0.616 37.594 38.000 0.350 0.000 1.062 392 I HN 0.034 nan 8.210 nan 0.000 0.426 393 L N 2.243 123.624 121.223 0.263 0.000 1.976 393 L HA -0.191 4.149 4.340 0.000 0.000 0.209 393 L C 2.620 179.590 176.870 0.167 0.000 1.071 393 L CA 2.268 57.229 54.840 0.201 0.000 0.746 393 L CB -1.163 40.978 42.059 0.136 0.000 0.890 393 L HN 0.555 nan 8.230 nan 0.000 0.432 394 E N -1.328 118.947 120.200 0.125 0.000 2.438 394 E HA -0.061 4.289 4.350 0.000 0.000 0.192 394 E C 1.332 177.962 176.600 0.051 0.000 1.110 394 E CA 0.625 57.073 56.400 0.079 0.000 0.893 394 E CB -0.104 29.631 29.700 0.059 0.000 0.990 394 E HN 0.331 nan 8.360 nan 0.000 0.490 395 V N -1.400 118.552 119.914 0.064 0.000 3.431 395 V HA 0.127 4.247 4.120 0.000 0.000 0.255 395 V C 0.422 176.394 176.094 -0.204 0.000 1.403 395 V CA 0.043 62.294 62.300 -0.083 0.000 1.101 395 V CB -0.023 31.722 31.823 -0.131 0.000 0.891 395 V HN 0.304 nan 8.190 nan 0.000 0.446 396 Y N 0.784 121.172 120.300 0.146 0.000 2.498 396 Y HA 0.456 5.005 4.550 -0.001 0.000 0.259 396 Y C 1.781 177.786 175.900 0.175 0.000 1.086 396 Y CA 0.807 59.032 58.100 0.210 0.000 1.287 396 Y CB 0.476 39.174 38.460 0.397 0.000 1.146 396 Y HN 0.283 nan 8.280 nan 0.000 0.523 397 S N 0.446 116.289 115.700 0.238 0.000 2.572 397 S HA 0.303 4.773 4.470 0.000 0.000 0.267 397 S C 0.063 174.732 174.600 0.115 0.000 1.361 397 S CA 0.895 59.182 58.200 0.146 0.000 1.009 397 S CB 0.605 63.863 63.200 0.096 0.000 0.888 397 S HN 0.345 nan 8.310 nan 0.000 0.553 398 T N 1.057 115.665 114.554 0.090 0.000 3.402 398 T HA 0.187 4.537 4.350 0.000 0.000 0.413 398 T C 0.469 175.207 174.700 0.063 0.000 1.695 398 T CA -0.091 62.055 62.100 0.077 0.000 1.127 398 T CB -0.010 68.918 68.868 0.100 0.000 1.562 398 T HN 0.541 nan 8.240 nan 0.000 0.470 399 S N 2.153 117.882 115.700 0.049 0.000 2.520 399 S HA -0.082 4.388 4.470 0.000 0.000 0.249 399 S C 2.027 176.656 174.600 0.048 0.000 0.983 399 S CA 1.515 59.739 58.200 0.041 0.000 0.958 399 S CB -0.242 62.978 63.200 0.033 0.000 0.750 399 S HN 0.698 nan 8.310 nan 0.000 0.527 400 S N 0.872 116.611 115.700 0.066 0.000 2.335 400 S HA 0.009 4.479 4.470 0.000 0.000 0.217 400 S C 1.352 175.998 174.600 0.076 0.000 1.032 400 S CA 0.950 59.197 58.200 0.080 0.000 0.985 400 S CB -0.417 62.849 63.200 0.111 0.000 0.896 400 S HN 0.570 nan 8.310 nan 0.000 0.445 401 V N 0.953 120.919 119.914 0.087 0.000 3.613 401 V HA 0.631 4.751 4.120 0.000 0.000 0.283 401 V C -0.524 175.572 176.094 0.004 0.000 1.052 401 V CA -1.035 61.291 62.300 0.043 0.000 0.937 401 V CB 0.905 32.779 31.823 0.085 0.000 1.241 401 V HN 0.507 nan 8.190 nan 0.000 0.429 402 K N 0.643 121.012 120.400 -0.051 0.000 2.501 402 K HA 0.851 5.171 4.320 0.000 0.000 0.252 402 K C -1.027 175.500 176.600 -0.123 0.000 0.934 402 K CA -0.440 55.807 56.287 -0.066 0.000 0.797 402 K CB 2.146 34.608 32.500 -0.063 0.000 1.270 402 K HN 1.240 nan 8.250 nan 0.000 0.431 403 A N 3.970 126.730 122.820 -0.099 0.000 2.325 403 A HA 0.737 5.057 4.320 0.000 0.000 0.333 403 A C -0.716 176.779 177.584 -0.149 0.000 1.155 403 A CA -1.047 50.909 52.037 -0.136 0.000 0.814 403 A CB 0.500 19.455 19.000 -0.075 0.000 1.206 403 A HN 0.747 nan 8.150 nan 0.000 0.482 404 I N 2.187 122.635 120.570 -0.204 0.000 2.468 404 I HA 0.260 4.430 4.170 0.000 0.000 0.284 404 I C 0.588 176.601 176.117 -0.173 0.000 1.038 404 I CA -0.287 60.901 61.300 -0.186 0.000 1.083 404 I CB 2.247 40.081 38.000 -0.276 0.000 1.223 404 I HN 0.755 nan 8.210 nan 0.000 0.443 405 T N 1.700 116.178 114.554 -0.127 0.000 3.248 405 T HA 0.164 4.514 4.350 0.000 0.000 0.271 405 T C 1.142 175.778 174.700 -0.107 0.000 1.005 405 T CA -0.208 61.804 62.100 -0.146 0.000 0.902 405 T CB -0.072 68.720 68.868 -0.126 0.000 1.102 405 T HN 0.474 nan 8.240 nan 0.000 0.548 406 I N 1.655 122.180 120.570 -0.076 0.000 2.756 406 I HA 0.142 4.313 4.170 0.000 0.000 0.262 406 I C -0.219 175.877 176.117 -0.036 0.000 1.225 406 I CA 0.854 62.132 61.300 -0.037 0.000 1.472 406 I CB 0.086 38.081 38.000 -0.008 0.000 1.094 406 I HN 0.342 nan 8.210 nan 0.000 0.454 407 D N -0.246 120.114 120.400 -0.067 0.000 2.362 407 D HA 0.416 5.056 4.640 0.000 0.000 0.228 407 D C 0.029 176.267 176.300 -0.103 0.000 1.326 407 D CA 0.718 54.690 54.000 -0.046 0.000 0.927 407 D CB 0.089 40.888 40.800 -0.001 0.000 1.501 407 D HN 0.361 nan 8.370 nan 0.000 0.519 408 G N 0.965 109.636 108.800 -0.216 0.000 2.498 408 G HA2 -0.078 3.882 3.960 0.000 0.000 0.251 408 G HA3 -0.078 3.882 3.960 0.000 0.000 0.251 408 G C -1.060 173.473 174.900 -0.611 0.000 1.170 408 G CA -0.093 44.735 45.100 -0.453 0.000 0.944 408 G HN 1.138 nan 8.290 nan 0.000 0.567 409 V N 1.272 120.962 119.914 -0.374 0.000 2.577 409 V HA 0.594 4.714 4.120 0.000 0.000 0.294 409 V C -0.029 175.953 176.094 -0.186 0.000 1.052 409 V CA -0.370 61.772 62.300 -0.264 0.000 0.891 409 V CB 1.655 33.367 31.823 -0.184 0.000 1.017 409 V HN 0.887 nan 8.190 nan 0.000 0.436 410 K N 5.615 125.855 120.400 -0.266 0.000 2.244 410 K HA 0.705 5.025 4.320 0.000 0.000 0.260 410 K C -1.406 174.889 176.600 -0.507 0.000 0.951 410 K CA -0.610 55.462 56.287 -0.358 0.000 0.826 410 K CB 1.560 33.846 32.500 -0.357 0.000 1.108 410 K HN 0.603 nan 8.250 nan 0.000 0.433 411 I N 6.168 126.253 120.570 -0.808 0.000 2.465 411 I HA 0.356 4.526 4.170 0.000 0.000 0.291 411 I C -0.525 175.275 176.117 -0.528 0.000 1.014 411 I CA -0.980 59.901 61.300 -0.699 0.000 1.093 411 I CB 1.807 39.265 38.000 -0.904 0.000 1.267 411 I HN 0.538 nan 8.210 nan 0.000 0.431 412 I N 5.237 125.566 120.570 -0.401 0.000 2.389 412 I HA 0.590 4.760 4.170 0.000 0.000 0.288 412 I C 0.355 176.213 176.117 -0.431 0.000 0.999 412 I CA -0.272 60.789 61.300 -0.399 0.000 1.129 412 I CB 1.958 39.765 38.000 -0.322 0.000 1.288 412 I HN 0.609 nan 8.210 nan 0.000 0.444 413 G N 3.707 112.019 108.800 -0.812 0.000 2.818 413 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 413 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 413 G C -1.175 173.565 174.900 -0.268 0.000 1.364 413 G CA -0.827 43.928 45.100 -0.574 0.000 0.938 413 G HN 0.423 nan 8.290 nan 0.000 0.490 414 K N 1.132 121.576 120.400 0.073 0.000 2.430 414 K HA 0.205 4.525 4.320 0.000 0.000 0.280 414 K C -0.147 176.619 176.600 0.277 0.000 1.063 414 K CA 0.535 56.921 56.287 0.165 0.000 1.071 414 K CB -0.057 32.547 32.500 0.175 0.000 0.899 414 K HN 0.456 nan 8.250 nan 0.000 0.473 415 D N 2.227 122.794 120.400 0.279 0.000 2.870 415 D HA -0.259 4.381 4.640 0.000 0.000 0.228 415 D C -0.649 175.980 176.300 0.549 0.000 1.147 415 D CA 1.719 55.918 54.000 0.332 0.000 0.757 415 D CB -1.527 39.371 40.800 0.163 0.000 1.091 415 D HN 0.442 nan 8.370 nan 0.000 0.429 416 F N -1.808 118.440 119.950 0.497 0.000 2.746 416 F HA 0.631 5.158 4.527 -0.001 0.000 0.311 416 F C -1.923 174.126 175.800 0.415 0.000 1.135 416 F CA -1.322 56.933 58.000 0.425 0.000 0.954 416 F CB 0.848 39.986 39.000 0.230 0.000 1.276 416 F HN -0.031 nan 8.300 nan 0.000 0.440 417 W N 2.867 124.250 121.300 0.138 0.000 3.059 417 W HA 0.743 5.402 4.660 -0.002 0.000 0.329 417 W C -2.679 173.953 176.519 0.189 0.000 1.246 417 W CA -1.872 55.394 57.345 -0.133 0.000 1.190 417 W CB 0.917 30.208 29.460 -0.282 0.000 1.423 417 W HN 1.152 nan 8.180 nan 0.000 0.571 418 F N 0.681 120.653 119.950 0.037 0.000 2.686 418 F HA 0.845 5.371 4.527 -0.002 0.000 0.311 418 F C -2.381 173.457 175.800 0.064 0.000 1.128 418 F CA -1.448 56.435 58.000 -0.195 0.000 0.946 418 F CB 1.518 40.408 39.000 -0.184 0.000 1.336 418 F HN 0.328 nan 8.300 nan 0.000 0.457 419 L N 2.736 124.125 121.223 0.277 0.000 2.439 419 L HA 0.781 5.121 4.340 0.000 0.000 0.270 419 L C -1.795 175.219 176.870 0.239 0.000 0.972 419 L CA -0.716 54.258 54.840 0.224 0.000 0.836 419 L CB 2.082 44.299 42.059 0.264 0.000 1.255 419 L HN 0.644 nan 8.230 nan 0.000 0.404 420 V N 5.772 125.826 119.914 0.234 0.000 2.350 420 V HA 0.629 4.749 4.120 0.000 0.000 0.285 420 V C -0.133 176.094 176.094 0.221 0.000 1.014 420 V CA -0.512 61.921 62.300 0.222 0.000 0.831 420 V CB 1.271 33.255 31.823 0.269 0.000 1.000 420 V HN 0.796 nan 8.190 nan 0.000 0.433 421 R N 3.331 123.950 120.500 0.199 0.000 2.628 421 R HA 0.547 4.887 4.340 0.000 0.000 0.288 421 R C -0.543 175.876 176.300 0.197 0.000 0.980 421 R CA -0.973 55.252 56.100 0.208 0.000 0.891 421 R CB 1.860 32.240 30.300 0.133 0.000 1.188 421 R HN 0.644 nan 8.270 nan 0.000 0.450 422 K N 2.063 122.603 120.400 0.233 0.000 2.368 422 K HA 0.104 4.424 4.320 0.000 0.000 0.282 422 K C -0.443 176.217 176.600 0.101 0.000 1.035 422 K CA -0.003 56.365 56.287 0.134 0.000 0.973 422 K CB 1.227 33.795 32.500 0.113 0.000 0.957 422 K HN 0.470 nan 8.250 nan 0.000 0.474 423 S N 2.573 118.316 115.700 0.072 0.000 2.585 423 S HA 0.311 4.781 4.470 0.000 0.000 0.273 423 S C 0.957 175.592 174.600 0.058 0.000 1.339 423 S CA -0.106 58.132 58.200 0.064 0.000 1.028 423 S CB 0.834 64.064 63.200 0.051 0.000 0.906 423 S HN 0.791 nan 8.310 nan 0.000 0.528 424 G N 1.738 110.573 108.800 0.058 0.000 3.044 424 G HA2 0.134 4.094 3.960 0.000 0.000 0.223 424 G HA3 0.134 4.094 3.960 0.000 0.000 0.223 424 G C 0.978 175.908 174.900 0.049 0.000 1.123 424 G CA 0.155 45.287 45.100 0.054 0.000 0.765 424 G HN 0.682 nan 8.290 nan 0.000 0.546 425 T N 0.123 114.706 114.554 0.048 0.000 3.018 425 T HA 0.243 4.593 4.350 0.000 0.000 0.246 425 T C 0.480 175.204 174.700 0.039 0.000 1.026 425 T CA 0.355 62.482 62.100 0.045 0.000 1.081 425 T CB 0.452 69.348 68.868 0.046 0.000 0.970 425 T HN 0.306 nan 8.240 nan 0.000 0.475 426 E N 1.418 121.640 120.200 0.037 0.000 2.312 426 E HA 0.305 4.655 4.350 0.000 0.000 0.267 426 E C -2.633 173.983 176.600 0.026 0.000 0.894 426 E CA -2.443 53.976 56.400 0.031 0.000 0.773 426 E CB 2.013 31.731 29.700 0.030 0.000 1.241 426 E HN -0.093 nan 8.360 nan 0.000 0.432 427 P HA 0.217 nan 4.420 nan 0.000 0.226 427 P C -0.879 176.428 177.300 0.010 0.000 1.783 427 P CA 0.393 63.501 63.100 0.013 0.000 0.980 427 P CB -0.166 31.540 31.700 0.009 0.000 1.967 428 I N 1.106 121.685 120.570 0.016 0.000 2.894 428 I HA 0.356 4.526 4.170 0.000 0.000 0.302 428 I C -0.479 175.652 176.117 0.024 0.000 1.188 428 I CA -1.191 60.119 61.300 0.016 0.000 1.014 428 I CB 2.681 40.692 38.000 0.019 0.000 1.242 428 I HN -0.151 nan 8.210 nan 0.000 0.430 429 I N 4.837 125.420 120.570 0.022 0.000 2.362 429 I HA 0.405 4.575 4.170 0.000 0.000 0.289 429 I C -0.163 175.981 176.117 0.045 0.000 0.994 429 I CA -0.283 61.041 61.300 0.041 0.000 1.158 429 I CB 1.153 39.173 38.000 0.033 0.000 1.315 429 I HN 0.308 nan 8.210 nan 0.000 0.451 430 R N 6.705 127.243 120.500 0.063 0.000 2.357 430 R HA 0.614 4.954 4.340 0.000 0.000 0.296 430 R C -0.826 175.509 176.300 0.058 0.000 1.052 430 R CA -0.457 55.676 56.100 0.054 0.000 0.988 430 R CB 1.055 31.395 30.300 0.067 0.000 1.025 430 R HN 0.526 nan 8.270 nan 0.000 0.469 431 I N 5.103 125.688 120.570 0.025 0.000 2.410 431 I HA 0.314 4.484 4.170 0.000 0.000 0.286 431 I C -0.081 176.023 176.117 -0.022 0.000 1.009 431 I CA -0.593 60.711 61.300 0.005 0.000 1.111 431 I CB 1.544 39.519 38.000 -0.042 0.000 1.262 431 I HN 0.524 nan 8.210 nan 0.000 0.443 432 M N 5.770 125.361 119.600 -0.015 0.000 2.457 432 M HA 0.970 5.450 4.480 0.000 0.000 0.300 432 M C -1.565 174.614 176.300 -0.202 0.000 1.141 432 M CA -0.401 54.848 55.300 -0.085 0.000 0.901 432 M CB 2.772 35.355 32.600 -0.029 0.000 1.687 432 M HN 0.516 nan 8.290 nan 0.000 0.449 433 A N 2.542 125.183 122.820 -0.299 0.000 2.566 433 A HA 0.801 5.121 4.320 0.000 0.000 0.297 433 A C -1.572 175.772 177.584 -0.400 0.000 1.059 433 A CA -0.613 51.174 52.037 -0.417 0.000 0.691 433 A CB 1.714 20.600 19.000 -0.190 0.000 1.282 433 A HN 1.010 nan 8.150 nan 0.000 0.401 434 E N 0.576 120.443 120.200 -0.556 0.000 2.408 434 E HA 0.862 5.212 4.350 0.000 0.000 0.275 434 E C -0.617 176.080 176.600 0.163 0.000 0.935 434 E CA -0.821 55.498 56.400 -0.135 0.000 0.775 434 E CB 2.201 31.901 29.700 0.001 0.000 1.277 434 E HN 1.708 nan 8.360 nan 0.000 0.455 435 A N 0.934 124.000 122.820 0.409 0.000 2.610 435 A HA 0.400 4.720 4.320 0.000 0.000 0.291 435 A C -0.269 177.448 177.584 0.221 0.000 1.086 435 A CA -0.840 51.480 52.037 0.472 0.000 0.677 435 A CB 1.559 20.746 19.000 0.312 0.000 1.278 435 A HN 0.595 nan 8.150 nan 0.000 0.414 436 K N -0.090 120.231 120.400 -0.132 0.000 2.515 436 K HA -0.051 4.269 4.320 0.000 0.000 0.196 436 K C -0.433 176.132 176.600 -0.058 0.000 1.038 436 K CA 1.082 57.259 56.287 -0.184 0.000 0.967 436 K CB 0.190 32.518 32.500 -0.287 0.000 0.780 436 K HN 0.552 nan 8.250 nan 0.000 0.483 437 D N 0.821 121.187 120.400 -0.056 0.000 2.454 437 D HA 0.004 4.644 4.640 0.000 0.000 0.247 437 D C 0.464 176.668 176.300 -0.161 0.000 1.129 437 D CA -0.173 53.739 54.000 -0.147 0.000 0.877 437 D CB 1.111 41.865 40.800 -0.076 0.000 1.082 437 D HN 0.049 nan 8.370 nan 0.000 0.537 438 E N 2.996 122.972 120.200 -0.373 0.000 2.208 438 E HA -0.310 4.040 4.350 0.000 0.000 0.202 438 E C 0.502 177.032 176.600 -0.117 0.000 1.014 438 E CA 1.599 57.855 56.400 -0.239 0.000 0.819 438 E CB 0.306 29.761 29.700 -0.408 0.000 0.735 438 E HN 0.379 nan 8.360 nan 0.000 0.469 439 N N -0.080 118.543 118.700 -0.130 0.000 2.250 439 N HA -0.121 4.619 4.740 0.000 0.000 0.181 439 N C 1.805 177.266 175.510 -0.081 0.000 1.017 439 N CA 1.257 54.251 53.050 -0.093 0.000 0.866 439 N CB -0.232 38.200 38.487 -0.091 0.000 0.985 439 N HN 0.238 nan 8.380 nan 0.000 0.429 440 V N -0.805 119.063 119.914 -0.078 0.000 2.809 440 V HA 0.093 4.213 4.120 0.000 0.000 0.256 440 V C 1.810 177.848 176.094 -0.093 0.000 1.080 440 V CA 1.545 63.791 62.300 -0.091 0.000 1.102 440 V CB -0.714 31.054 31.823 -0.092 0.000 0.705 440 V HN 0.222 nan 8.190 nan 0.000 0.475 441 A N 0.867 123.656 122.820 -0.052 0.000 1.874 441 A HA -0.125 4.195 4.320 0.000 0.000 0.214 441 A C 2.088 179.623 177.584 -0.080 0.000 1.189 441 A CA 1.769 53.779 52.037 -0.045 0.000 0.615 441 A CB -1.008 17.998 19.000 0.011 0.000 0.830 441 A HN 0.638 nan 8.150 nan 0.000 0.443 442 N N 0.475 119.134 118.700 -0.069 0.000 2.069 442 N HA -0.228 4.512 4.740 0.000 0.000 0.191 442 N C 1.643 177.100 175.510 -0.088 0.000 1.031 442 N CA 2.016 55.022 53.050 -0.074 0.000 0.852 442 N CB -0.419 38.031 38.487 -0.062 0.000 1.018 442 N HN 0.576 nan 8.380 nan 0.000 0.423 443 N N 0.012 118.659 118.700 -0.088 0.000 2.069 443 N HA -0.128 4.612 4.740 0.000 0.000 0.191 443 N C 1.703 177.145 175.510 -0.114 0.000 1.031 443 N CA 1.344 54.340 53.050 -0.089 0.000 0.852 443 N CB -0.403 38.033 38.487 -0.085 0.000 1.018 443 N HN 0.306 nan 8.380 nan 0.000 0.423 444 L N -0.218 120.915 121.223 -0.151 0.000 1.997 444 L HA -0.235 4.105 4.340 0.000 0.000 0.216 444 L C 2.324 179.031 176.870 -0.273 0.000 1.074 444 L CA 1.349 56.047 54.840 -0.236 0.000 0.763 444 L CB -0.655 41.249 42.059 -0.259 0.000 0.890 444 L HN 0.146 nan 8.230 nan 0.000 0.434 445 V N 0.046 119.832 119.914 -0.213 0.000 2.282 445 V HA -0.328 3.792 4.120 0.000 0.000 0.249 445 V C 2.261 178.265 176.094 -0.151 0.000 1.057 445 V CA 2.048 64.234 62.300 -0.191 0.000 1.032 445 V CB -0.797 30.945 31.823 -0.135 0.000 0.645 445 V HN 0.511 nan 8.190 nan 0.000 0.447 446 N N -0.084 118.547 118.700 -0.116 0.000 2.043 446 N HA -0.177 4.563 4.740 0.000 0.000 0.193 446 N C 1.859 177.323 175.510 -0.076 0.000 1.037 446 N CA 1.499 54.500 53.050 -0.083 0.000 0.851 446 N CB -0.370 38.077 38.487 -0.067 0.000 1.027 446 N HN 0.473 nan 8.380 nan 0.000 0.422 447 E N 1.271 121.424 120.200 -0.078 0.000 2.038 447 E HA -0.107 4.243 4.350 0.000 0.000 0.195 447 E C 2.404 178.976 176.600 -0.047 0.000 1.000 447 E CA 0.540 56.921 56.400 -0.031 0.000 0.803 447 E CB -0.654 29.072 29.700 0.043 0.000 0.750 447 E HN 0.358 nan 8.360 nan 0.000 0.448 448 L N 0.733 121.864 121.223 -0.154 0.000 2.013 448 L HA -0.238 4.102 4.340 0.000 0.000 0.212 448 L C 2.685 179.501 176.870 -0.091 0.000 1.073 448 L CA 1.622 56.350 54.840 -0.186 0.000 0.753 448 L CB -0.507 41.321 42.059 -0.385 0.000 0.890 448 L HN 0.123 nan 8.230 nan 0.000 0.432 449 K N 0.382 120.729 120.400 -0.089 0.000 2.089 449 K HA -0.274 4.046 4.320 0.000 0.000 0.210 449 K C 2.145 178.726 176.600 -0.033 0.000 1.048 449 K CA 1.775 58.029 56.287 -0.054 0.000 0.926 449 K CB 0.044 32.511 32.500 -0.055 0.000 0.714 449 K HN 0.039 nan 8.250 nan 0.000 0.448 450 K N 0.636 121.018 120.400 -0.030 0.000 1.978 450 K HA -0.103 4.217 4.320 0.000 0.000 0.214 450 K C 1.946 178.543 176.600 -0.005 0.000 1.049 450 K CA 1.985 58.263 56.287 -0.016 0.000 0.939 450 K CB -0.249 32.244 32.500 -0.013 0.000 0.721 450 K HN 0.148 nan 8.250 nan 0.000 0.441 451 I N 0.333 120.908 120.570 0.007 0.000 2.194 451 I HA -0.320 3.850 4.170 0.000 0.000 0.246 451 I C 2.027 178.154 176.117 0.017 0.000 1.093 451 I CA 1.154 62.470 61.300 0.026 0.000 1.355 451 I CB -0.369 37.669 38.000 0.063 0.000 1.046 451 I HN -0.016 nan 8.210 nan 0.000 0.413 452 V N 0.499 120.417 119.914 0.007 0.000 2.515 452 V HA -0.248 3.872 4.120 0.000 0.000 0.250 452 V C 2.029 178.117 176.094 -0.009 0.000 1.058 452 V CA 1.700 64.001 62.300 0.002 0.000 1.064 452 V CB -0.615 31.208 31.823 -0.001 0.000 0.675 452 V HN 0.422 nan 8.190 nan 0.000 0.461 453 E N -0.069 120.125 120.200 -0.009 0.000 2.516 453 E HA 0.116 4.466 4.350 0.000 0.000 0.199 453 E C 1.566 178.160 176.600 -0.009 0.000 1.069 453 E CA 0.489 56.882 56.400 -0.011 0.000 0.876 453 E CB -0.237 29.455 29.700 -0.012 0.000 0.843 453 E HN 0.658 nan 8.360 nan 0.000 0.530 454 G N 1.848 110.644 108.800 -0.006 0.000 2.160 454 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 454 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 454 G C 0.032 174.930 174.900 -0.003 0.000 1.008 454 G CA 0.492 45.589 45.100 -0.004 0.000 0.724 454 G HN 0.132 nan 8.290 nan 0.000 0.514 455 K N 0.000 120.399 120.400 -0.002 0.000 2.780 455 K HA 0.000 4.320 4.320 0.000 0.000 0.191 455 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 455 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 455 K HN 0.000 nan 8.250 nan 0.000 0.543