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 2ga3_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DXAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.680 174.700 -0.033 0.000 1.109 1 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 2 P HA 0.201 nan 4.420 nan 0.000 0.261 2 P C 0.151 177.452 177.300 0.003 0.000 1.173 2 P CA 0.455 63.554 63.100 -0.001 0.000 0.760 2 P CB 0.504 32.203 31.700 -0.001 0.000 0.783 3 E N 1.284 121.495 120.200 0.017 0.000 2.314 3 E HA 0.120 4.470 4.350 0.000 0.000 0.216 3 E C -0.079 176.533 176.600 0.020 0.000 1.048 3 E CA -0.056 56.348 56.400 0.006 0.000 1.575 3 E CB -0.380 29.309 29.700 -0.019 0.000 3.354 3 E HN 0.206 nan 8.360 nan 0.000 1.075 4 M N 3.669 123.294 119.600 0.042 0.000 2.108 4 M HA 0.400 4.880 4.480 0.000 0.000 0.354 4 M C -2.359 174.089 176.300 0.247 0.000 1.229 4 M CA -2.129 53.211 55.300 0.066 0.000 1.081 4 M CB 1.031 33.561 32.600 -0.116 0.000 1.606 4 M HN -0.053 nan 8.290 nan 0.000 0.467 5 P HA 0.160 nan 4.420 nan 0.000 0.271 5 P C -0.936 176.479 177.300 0.191 0.000 1.216 5 P CA -0.228 62.964 63.100 0.153 0.000 0.776 5 P CB 0.967 32.715 31.700 0.080 0.000 0.881 6 V N 4.528 124.459 119.914 0.028 0.000 2.547 6 V HA 0.202 4.322 4.120 0.000 0.000 0.299 6 V C 0.818 176.916 176.094 0.007 0.000 1.040 6 V CA -1.005 61.239 62.300 -0.094 0.000 0.913 6 V CB 1.503 33.161 31.823 -0.274 0.000 0.992 6 V HN 0.407 nan 8.190 nan 0.000 0.449 7 L N 4.127 125.385 121.223 0.059 0.000 2.597 7 L HA 0.113 4.453 4.340 0.000 0.000 0.271 7 L C 1.363 178.310 176.870 0.127 0.000 1.157 7 L CA 0.291 55.185 54.840 0.089 0.000 0.928 7 L CB 0.029 42.182 42.059 0.156 0.000 1.216 7 L HN 0.771 nan 8.230 nan 0.000 0.481 8 E N 1.928 122.142 120.200 0.024 0.000 2.152 8 E HA -0.049 4.301 4.350 0.000 0.000 0.192 8 E C 0.429 177.006 176.600 -0.039 0.000 0.983 8 E CA 0.678 57.097 56.400 0.032 0.000 0.818 8 E CB 0.247 29.941 29.700 -0.010 0.000 0.758 8 E HN 0.513 nan 8.360 nan 0.000 0.467 9 N N -0.624 117.863 118.700 -0.355 0.000 2.777 9 N HA 0.070 4.810 4.740 0.000 0.000 0.260 9 N C -1.271 173.685 175.510 -0.922 0.000 1.113 9 N CA -0.201 52.381 53.050 -0.780 0.000 0.996 9 N CB 0.952 39.248 38.487 -0.319 0.000 1.584 9 N HN -0.144 nan 8.380 nan 0.000 0.573 10 R N 1.154 120.690 120.500 -1.607 0.000 2.662 10 R HA 0.373 4.713 4.340 0.000 0.000 0.396 10 R C -0.016 176.051 176.300 -0.388 0.000 1.096 10 R CA -0.265 55.404 56.100 -0.720 0.000 1.081 10 R CB 0.534 30.590 30.300 -0.407 0.000 1.382 10 R HN 0.556 nan 8.270 nan 0.000 0.580 11 A N 0.641 123.248 122.820 -0.355 0.000 2.272 11 A HA 0.681 5.001 4.320 0.000 0.000 0.275 11 A C 0.142 177.675 177.584 -0.085 0.000 1.096 11 A CA -0.297 51.688 52.037 -0.087 0.000 0.822 11 A CB 0.412 19.401 19.000 -0.018 0.000 1.088 11 A HN 0.309 nan 8.150 nan 0.000 0.495 12 A N 0.274 123.068 122.820 -0.043 0.000 2.548 12 A HA 0.282 4.602 4.320 0.000 0.000 0.247 12 A C 0.954 178.509 177.584 -0.048 0.000 1.067 12 A CA -0.147 51.865 52.037 -0.041 0.000 0.757 12 A CB 0.047 19.031 19.000 -0.028 0.000 0.996 12 A HN 0.762 nan 8.150 nan 0.000 0.504 13 Q N 1.707 121.476 119.800 -0.052 0.000 2.291 13 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 13 Q C 1.142 177.120 176.000 -0.037 0.000 0.970 13 Q CA 1.534 57.307 55.803 -0.050 0.000 0.876 13 Q CB -0.011 28.697 28.738 -0.050 0.000 0.935 13 Q HN 0.957 nan 8.270 nan 0.000 0.455 14 G N -0.384 108.397 108.800 -0.031 0.000 3.255 14 G HA2 0.058 4.018 3.960 0.000 0.000 0.161 14 G HA3 0.058 4.018 3.960 0.000 0.000 0.161 14 G C -1.450 173.437 174.900 -0.022 0.000 1.173 14 G CA -0.388 44.697 45.100 -0.025 0.000 1.106 14 G HN 0.062 nan 8.290 nan 0.000 0.650 15 D N 1.605 121.994 120.400 -0.019 0.000 2.352 15 D HA 0.160 4.800 4.640 0.000 0.000 0.245 15 D C 2.050 178.340 176.300 -0.017 0.000 1.224 15 D CA -0.535 53.454 54.000 -0.018 0.000 0.879 15 D CB 0.428 41.219 40.800 -0.016 0.000 1.057 15 D HN 0.426 nan 8.370 nan 0.000 0.491 16 I N 1.416 121.976 120.570 -0.017 0.000 2.657 16 I HA -0.184 3.986 4.170 0.000 0.000 0.261 16 I C 1.438 177.547 176.117 -0.013 0.000 1.212 16 I CA 1.345 62.636 61.300 -0.016 0.000 1.453 16 I CB -0.651 37.339 38.000 -0.016 0.000 1.092 16 I HN 0.314 nan 8.210 nan 0.000 0.452 17 T N -1.470 113.076 114.554 -0.013 0.000 3.100 17 T HA 0.524 4.874 4.350 0.000 0.000 0.253 17 T C 0.762 175.456 174.700 -0.011 0.000 1.118 17 T CA 0.141 62.234 62.100 -0.011 0.000 1.058 17 T CB -0.137 68.724 68.868 -0.011 0.000 0.953 17 T HN 0.442 nan 8.240 nan 0.000 0.515 18 A N 1.884 124.697 122.820 -0.012 0.000 2.299 18 A HA 0.753 5.073 4.320 0.000 0.000 0.332 18 A C -2.768 174.810 177.584 -0.011 0.000 1.131 18 A CA -2.254 49.776 52.037 -0.011 0.000 0.844 18 A CB 0.409 19.402 19.000 -0.012 0.000 1.251 18 A HN 0.200 nan 8.150 nan 0.000 0.486 19 P HA 0.297 nan 4.420 nan 0.000 0.266 19 P C 0.899 178.192 177.300 -0.012 0.000 1.215 19 P CA 1.897 64.991 63.100 -0.010 0.000 0.763 19 P CB 0.570 32.265 31.700 -0.009 0.000 0.806 20 G N 3.213 112.005 108.800 -0.013 0.000 2.205 20 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 20 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 20 G C 1.252 176.141 174.900 -0.018 0.000 0.980 20 G CA 0.230 45.321 45.100 -0.015 0.000 0.632 20 G HN 0.711 nan 8.290 nan 0.000 0.533 21 G N 0.219 109.009 108.800 -0.017 0.000 2.534 21 G HA2 0.337 4.297 3.960 0.000 0.000 0.217 21 G HA3 0.337 4.297 3.960 0.000 0.000 0.217 21 G C 1.501 176.388 174.900 -0.021 0.000 1.128 21 G CA 1.895 46.984 45.100 -0.019 0.000 0.784 21 G HN 1.602 nan 8.290 nan 0.000 0.542 22 A N -0.084 122.725 122.820 -0.019 0.000 2.348 22 A HA 0.417 4.737 4.320 0.000 0.000 0.224 22 A C 1.212 178.783 177.584 -0.022 0.000 1.227 22 A CA -0.494 51.531 52.037 -0.019 0.000 0.885 22 A CB 0.083 19.075 19.000 -0.013 0.000 0.933 22 A HN 0.282 nan 8.150 nan 0.000 0.506 23 R N 0.111 120.596 120.500 -0.025 0.000 2.570 23 R HA 0.225 4.565 4.340 0.000 0.000 0.277 23 R C 0.566 176.841 176.300 -0.042 0.000 1.039 23 R CA 0.073 56.156 56.100 -0.029 0.000 1.065 23 R CB 0.439 30.722 30.300 -0.028 0.000 0.964 23 R HN 0.344 nan 8.270 nan 0.000 0.428 24 R N 1.887 122.359 120.500 -0.046 0.000 2.308 24 R HA 0.196 4.536 4.340 0.000 0.000 0.202 24 R C 0.115 176.361 176.300 -0.090 0.000 0.898 24 R CA 0.225 56.280 56.100 -0.075 0.000 1.046 24 R CB 0.360 30.624 30.300 -0.060 0.000 1.026 24 R HN 0.376 nan 8.270 nan 0.000 0.512 25 L N 0.254 121.440 121.223 -0.061 0.000 2.331 25 L HA 0.311 4.651 4.340 0.000 0.000 0.275 25 L C 1.036 177.876 176.870 -0.050 0.000 1.022 25 L CA -0.362 54.444 54.840 -0.056 0.000 0.812 25 L CB 1.984 44.021 42.059 -0.036 0.000 1.257 25 L HN 0.040 nan 8.230 nan 0.000 0.435 26 T N -2.697 111.827 114.554 -0.050 0.000 3.040 26 T HA 0.497 4.847 4.350 0.000 0.000 0.266 26 T C 0.381 175.063 174.700 -0.031 0.000 1.005 26 T CA 0.108 62.183 62.100 -0.041 0.000 0.906 26 T CB 0.619 69.458 68.868 -0.047 0.000 1.082 26 T HN 0.809 nan 8.240 nan 0.000 0.531 27 G N 0.341 109.124 108.800 -0.028 0.000 2.349 27 G HA2 0.404 4.364 3.960 0.000 0.000 0.294 27 G HA3 0.404 4.364 3.960 0.000 0.000 0.294 27 G C -2.103 172.787 174.900 -0.018 0.000 1.380 27 G CA -0.885 44.202 45.100 -0.021 0.000 0.811 27 G HN 0.161 nan 8.290 nan 0.000 0.519 28 D N -0.558 119.834 120.400 -0.013 0.000 2.472 28 D HA 0.294 4.934 4.640 0.000 0.000 0.237 28 D C 1.107 177.402 176.300 -0.009 0.000 1.141 28 D CA 0.341 54.335 54.000 -0.010 0.000 0.875 28 D CB 0.855 41.651 40.800 -0.008 0.000 1.192 28 D HN 0.203 nan 8.370 nan 0.000 0.450 29 Q N 1.738 121.535 119.800 -0.006 0.000 2.247 29 Q HA 0.036 4.376 4.340 0.000 0.000 0.211 29 Q C 1.539 177.539 176.000 -0.000 0.000 0.861 29 Q CA 0.157 55.958 55.803 -0.003 0.000 0.949 29 Q CB 0.463 29.200 28.738 -0.001 0.000 1.115 29 Q HN 0.550 nan 8.270 nan 0.000 0.507 30 T N 1.224 115.777 114.554 -0.001 0.000 2.684 30 T HA -0.180 4.170 4.350 0.000 0.000 0.267 30 T C 1.861 176.560 174.700 -0.001 0.000 1.036 30 T CA 1.720 63.819 62.100 -0.001 0.000 1.148 30 T CB -0.037 68.830 68.868 -0.002 0.000 0.863 30 T HN 0.407 nan 8.240 nan 0.000 0.436 31 A N 1.373 124.192 122.820 -0.002 0.000 1.898 31 A HA 0.254 4.574 4.320 0.000 0.000 0.216 31 A C 2.678 180.261 177.584 -0.000 0.000 1.181 31 A CA 1.688 53.724 52.037 -0.003 0.000 0.620 31 A CB -1.120 17.877 19.000 -0.004 0.000 0.819 31 A HN 0.506 nan 8.150 nan 0.000 0.442 32 A N -0.785 122.037 122.820 0.002 0.000 1.940 32 A HA -0.047 4.273 4.320 0.000 0.000 0.219 32 A C 2.062 179.654 177.584 0.013 0.000 1.176 32 A CA 1.761 53.804 52.037 0.009 0.000 0.631 32 A CB -0.494 18.511 19.000 0.009 0.000 0.814 32 A HN 0.426 nan 8.150 nan 0.000 0.446 33 L N -0.527 120.701 121.223 0.009 0.000 2.109 33 L HA -0.026 4.314 4.340 0.000 0.000 0.207 33 L C 2.548 179.418 176.870 -0.001 0.000 1.086 33 L CA 1.607 56.452 54.840 0.009 0.000 0.760 33 L CB -0.606 41.457 42.059 0.008 0.000 0.910 33 L HN 0.330 nan 8.230 nan 0.000 0.437 34 R N -0.520 119.978 120.500 -0.005 0.000 2.081 34 R HA -0.150 4.190 4.340 0.000 0.000 0.235 34 R C 1.547 177.836 176.300 -0.018 0.000 1.131 34 R CA 1.458 57.550 56.100 -0.012 0.000 0.960 34 R CB -0.378 29.916 30.300 -0.011 0.000 0.856 34 R HN 0.343 nan 8.270 nan 0.000 0.436 35 D N -0.285 120.109 120.400 -0.011 0.000 2.350 35 D HA -0.039 4.601 4.640 0.000 0.000 0.216 35 D C 1.052 177.340 176.300 -0.020 0.000 0.968 35 D CA 0.929 54.921 54.000 -0.014 0.000 0.894 35 D CB 0.124 40.923 40.800 -0.001 0.000 0.909 35 D HN 0.044 nan 8.370 nan 0.000 0.520 36 S N -0.412 115.278 115.700 -0.016 0.000 2.575 36 S HA 0.178 4.648 4.470 0.000 0.000 0.215 36 S C 0.771 175.328 174.600 -0.071 0.000 0.966 36 S CA -0.171 58.011 58.200 -0.029 0.000 0.911 36 S CB 0.585 63.793 63.200 0.014 0.000 0.780 36 S HN 0.169 nan 8.310 nan 0.000 0.514 37 L N 1.872 123.056 121.223 -0.065 0.000 2.276 37 L HA 0.561 4.901 4.340 0.000 0.000 0.286 37 L C -0.141 176.665 176.870 -0.108 0.000 1.024 37 L CA -0.312 54.479 54.840 -0.081 0.000 0.826 37 L CB 1.526 43.553 42.059 -0.053 0.000 1.211 37 L HN -0.000 nan 8.230 nan 0.000 0.422 38 S N 0.922 116.526 115.700 -0.159 0.000 2.575 38 S HA 0.336 4.806 4.470 0.000 0.000 0.278 38 S C -0.330 174.076 174.600 -0.323 0.000 1.139 38 S CA -0.760 57.324 58.200 -0.193 0.000 0.954 38 S CB 1.437 64.526 63.200 -0.185 0.000 1.054 38 S HN 0.717 nan 8.310 nan 0.000 0.483 39 D N 2.713 122.921 120.400 -0.320 0.000 2.368 39 D HA 0.126 4.766 4.640 0.000 0.000 0.218 39 D C 0.546 176.582 176.300 -0.441 0.000 1.112 39 D CA -0.300 53.379 54.000 -0.534 0.000 0.834 39 D CB -0.093 40.580 40.800 -0.212 0.000 0.953 39 D HN 0.667 nan 8.370 nan 0.000 0.505 40 K N -0.026 120.206 120.400 -0.279 0.000 2.234 40 K HA 0.272 4.592 4.320 0.000 0.000 0.251 40 K C -2.408 174.169 176.600 -0.040 0.000 1.011 40 K CA -1.307 54.909 56.287 -0.120 0.000 0.889 40 K CB -0.333 32.109 32.500 -0.096 0.000 1.011 40 K HN -0.171 nan 8.250 nan 0.000 0.505 41 P HA 0.005 nan 4.420 nan 0.000 0.269 41 P C -1.274 176.062 177.300 0.061 0.000 1.209 41 P CA -0.145 63.011 63.100 0.094 0.000 0.776 41 P CB 0.868 32.593 31.700 0.041 0.000 0.876 42 A N 2.786 125.654 122.820 0.081 0.000 2.253 42 A HA 0.219 4.539 4.320 0.000 0.000 0.316 42 A C 1.287 178.858 177.584 -0.022 0.000 1.327 42 A CA -0.418 51.634 52.037 0.026 0.000 0.917 42 A CB -0.027 19.001 19.000 0.047 0.000 1.162 42 A HN 0.591 nan 8.150 nan 0.000 0.535 43 K N 2.344 122.713 120.400 -0.052 0.000 2.103 43 K HA -0.030 4.290 4.320 0.000 0.000 0.204 43 K C 0.081 176.587 176.600 -0.156 0.000 1.052 43 K CA 1.076 57.319 56.287 -0.073 0.000 0.945 43 K CB -0.006 32.456 32.500 -0.063 0.000 0.722 43 K HN 0.780 nan 8.250 nan 0.000 0.443 44 N N -0.144 118.420 118.700 -0.226 0.000 2.405 44 N HA 0.389 5.129 4.740 0.000 0.000 0.285 44 N C -1.188 174.186 175.510 -0.226 0.000 1.262 44 N CA -0.535 52.243 53.050 -0.454 0.000 0.773 44 N CB 2.094 40.049 38.487 -0.886 0.000 1.490 44 N HN -0.025 nan 8.380 nan 0.000 0.486 45 I N 1.358 121.811 120.570 -0.195 0.000 2.607 45 I HA 0.410 4.580 4.170 0.000 0.000 0.290 45 I C -0.951 175.104 176.117 -0.103 0.000 1.129 45 I CA -0.484 60.784 61.300 -0.054 0.000 1.042 45 I CB 2.320 40.374 38.000 0.090 0.000 1.242 45 I HN 0.284 nan 8.210 nan 0.000 0.421 46 I N 6.899 127.434 120.570 -0.060 0.000 2.411 46 I HA 0.292 4.462 4.170 0.000 0.000 0.284 46 I C -1.015 175.028 176.117 -0.125 0.000 1.012 46 I CA -0.688 60.557 61.300 -0.091 0.000 1.119 46 I CB 1.922 39.939 38.000 0.028 0.000 1.261 46 I HN 0.262 nan 8.210 nan 0.000 0.448 47 L N 8.520 129.608 121.223 -0.223 0.000 2.265 47 L HA 0.542 4.882 4.340 0.000 0.000 0.289 47 L C -1.145 175.620 176.870 -0.174 0.000 1.033 47 L CA -0.165 54.569 54.840 -0.177 0.000 0.814 47 L CB 0.985 42.960 42.059 -0.140 0.000 1.203 47 L HN 0.412 nan 8.230 nan 0.000 0.423 48 L N 6.647 127.771 121.223 -0.165 0.000 2.287 48 L HA 0.515 4.855 4.340 0.000 0.000 0.287 48 L C -0.472 176.280 176.870 -0.196 0.000 1.022 48 L CA -0.155 54.592 54.840 -0.156 0.000 0.814 48 L CB 1.379 43.356 42.059 -0.136 0.000 1.217 48 L HN 0.420 nan 8.230 nan 0.000 0.420 49 I N 2.545 123.009 120.570 -0.177 0.000 2.377 49 I HA 0.428 4.598 4.170 0.000 0.000 0.293 49 I C 0.694 176.728 176.117 -0.139 0.000 0.987 49 I CA -0.373 60.806 61.300 -0.201 0.000 1.185 49 I CB 1.593 39.488 38.000 -0.175 0.000 1.341 49 I HN 0.636 nan 8.210 nan 0.000 0.455 50 G N 5.021 113.727 108.800 -0.157 0.000 2.547 50 G HA2 0.136 4.096 3.960 0.000 0.000 0.327 50 G HA3 0.136 4.096 3.960 0.000 0.000 0.327 50 G C -0.186 174.636 174.900 -0.131 0.000 1.118 50 G CA -0.383 44.633 45.100 -0.140 0.000 1.022 50 G HN 0.611 nan 8.290 nan 0.000 0.464 51 D N 2.123 122.470 120.400 -0.089 0.000 2.472 51 D HA 0.202 4.842 4.640 0.000 0.000 0.248 51 D C 1.535 177.751 176.300 -0.140 0.000 1.174 51 D CA 1.764 55.706 54.000 -0.098 0.000 0.883 51 D CB 0.709 41.516 40.800 0.012 0.000 1.149 51 D HN 0.774 nan 8.370 nan 0.000 0.488 52 G N 4.247 112.833 108.800 -0.356 0.000 2.175 52 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 52 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 52 G C 0.765 175.615 174.900 -0.082 0.000 0.979 52 G CA 0.497 45.474 45.100 -0.204 0.000 0.663 52 G HN 0.600 nan 8.290 nan 0.000 0.533 53 M N 2.222 121.747 119.600 -0.125 0.000 3.442 53 M HA 0.426 4.906 4.480 0.000 0.000 0.232 53 M C 1.233 177.502 176.300 -0.053 0.000 1.508 53 M CA 0.549 55.797 55.300 -0.087 0.000 1.647 53 M CB -0.775 31.753 32.600 -0.120 0.000 1.126 53 M HN 0.287 nan 8.290 nan 0.000 0.557 54 G N 1.500 110.298 108.800 -0.003 0.000 2.611 54 G HA2 0.045 4.005 3.960 0.000 0.000 0.273 54 G HA3 0.045 4.005 3.960 0.000 0.000 0.273 54 G C -0.056 174.865 174.900 0.035 0.000 1.305 54 G CA -0.422 44.700 45.100 0.037 0.000 1.010 54 G HN 0.680 nan 8.290 nan 0.000 0.509 55 D N -1.109 119.323 120.400 0.054 0.000 2.178 55 D HA -0.091 4.549 4.640 0.000 0.000 0.201 55 D C 2.513 178.845 176.300 0.053 0.000 0.980 55 D CA 1.477 55.507 54.000 0.051 0.000 0.842 55 D CB 0.182 41.017 40.800 0.058 0.000 0.948 55 D HN 0.264 nan 8.370 nan 0.000 0.472 56 S N -0.034 115.697 115.700 0.051 0.000 2.368 56 S HA -0.179 4.291 4.470 0.000 0.000 0.224 56 S C 1.754 176.377 174.600 0.038 0.000 1.029 56 S CA 1.052 59.277 58.200 0.041 0.000 0.988 56 S CB -0.065 63.155 63.200 0.032 0.000 0.838 56 S HN 0.042 nan 8.310 nan 0.000 0.462 57 E N 1.196 121.416 120.200 0.033 0.000 2.106 57 E HA 0.015 4.365 4.350 0.000 0.000 0.192 57 E C 1.888 178.516 176.600 0.047 0.000 0.984 57 E CA 1.139 57.552 56.400 0.022 0.000 0.806 57 E CB -0.324 29.372 29.700 -0.005 0.000 0.750 57 E HN 0.608 nan 8.360 nan 0.000 0.458 58 I N 0.350 120.952 120.570 0.053 0.000 2.202 58 I HA -0.257 3.913 4.170 0.000 0.000 0.242 58 I C 2.001 178.241 176.117 0.206 0.000 1.091 58 I CA 1.351 62.717 61.300 0.111 0.000 1.368 58 I CB -0.451 37.597 38.000 0.080 0.000 1.058 58 I HN 0.108 nan 8.210 nan 0.000 0.410 59 T N 0.880 115.512 114.554 0.130 0.000 2.746 59 T HA -0.149 4.202 4.350 0.000 0.000 0.267 59 T C 2.080 176.848 174.700 0.114 0.000 1.039 59 T CA 1.446 63.612 62.100 0.109 0.000 1.142 59 T CB -0.353 68.557 68.868 0.071 0.000 0.866 59 T HN 0.467 nan 8.240 nan 0.000 0.444 60 A N 1.411 124.295 122.820 0.107 0.000 1.933 60 A HA 0.168 4.488 4.320 0.000 0.000 0.218 60 A C 2.615 180.310 177.584 0.185 0.000 1.175 60 A CA 1.797 53.903 52.037 0.115 0.000 0.628 60 A CB -1.012 18.032 19.000 0.075 0.000 0.814 60 A HN 0.514 nan 8.150 nan 0.000 0.444 61 A N -0.630 122.324 122.820 0.225 0.000 1.929 61 A HA -0.072 4.248 4.320 0.000 0.000 0.216 61 A C 2.233 180.047 177.584 0.383 0.000 1.176 61 A CA 1.457 53.699 52.037 0.342 0.000 0.628 61 A CB -0.433 18.761 19.000 0.323 0.000 0.816 61 A HN 0.540 nan 8.150 nan 0.000 0.444 62 R N -0.130 120.503 120.500 0.223 0.000 2.062 62 R HA -0.151 4.189 4.340 0.000 0.000 0.231 62 R C 1.809 178.041 176.300 -0.114 0.000 1.136 62 R CA 1.683 57.609 56.100 -0.290 0.000 0.948 62 R CB -0.334 29.813 30.300 -0.255 0.000 0.845 62 R HN 0.489 nan 8.270 nan 0.000 0.430 63 N N 0.033 118.743 118.700 0.016 0.000 2.061 63 N HA -0.240 4.500 4.740 0.000 0.000 0.193 63 N C 1.517 177.058 175.510 0.052 0.000 1.030 63 N CA 1.554 54.621 53.050 0.029 0.000 0.856 63 N CB -0.636 37.890 38.487 0.065 0.000 1.023 63 N HN 0.334 nan 8.380 nan 0.000 0.424 64 Y N 0.811 121.144 120.300 0.054 0.000 2.153 64 Y HA 0.031 4.581 4.550 0.000 0.000 0.289 64 Y C 2.248 178.206 175.900 0.097 0.000 1.127 64 Y CA 1.790 59.943 58.100 0.088 0.000 1.131 64 Y CB -0.383 38.171 38.460 0.156 0.000 0.995 64 Y HN 0.066 nan 8.280 nan 0.000 0.505 65 A N -0.434 122.550 122.820 0.274 0.000 1.935 65 A HA 0.007 4.327 4.320 0.000 0.000 0.214 65 A C 1.776 179.361 177.584 0.003 0.000 1.178 65 A CA 1.469 53.642 52.037 0.227 0.000 0.640 65 A CB -0.184 19.090 19.000 0.456 0.000 0.825 65 A HN 0.474 nan 8.150 nan 0.000 0.447 66 E N -1.009 119.117 120.200 -0.123 0.000 2.511 66 E HA 0.332 4.682 4.350 0.000 0.000 0.209 66 E C 0.714 177.237 176.600 -0.129 0.000 0.986 66 E CA 0.613 56.911 56.400 -0.169 0.000 0.974 66 E CB 0.446 29.937 29.700 -0.349 0.000 1.030 66 E HN 0.700 nan 8.360 nan 0.000 0.490 67 G N 1.104 109.836 108.800 -0.114 0.000 2.712 67 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 67 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 67 G C 0.817 175.675 174.900 -0.070 0.000 1.321 67 G CA -0.175 44.874 45.100 -0.084 0.000 0.813 67 G HN 0.198 nan 8.290 nan 0.000 0.599 68 A N 0.259 123.053 122.820 -0.043 0.000 1.917 68 A HA 0.237 4.557 4.320 0.000 0.000 0.219 68 A C 2.613 180.181 177.584 -0.025 0.000 1.182 68 A CA 2.663 54.684 52.037 -0.026 0.000 0.633 68 A CB -0.577 18.415 19.000 -0.013 0.000 0.819 68 A HN 2.420 nan 8.150 nan 0.000 0.448 69 G N -0.841 107.943 108.800 -0.027 0.000 3.314 69 G HA2 0.424 4.384 3.960 0.000 0.000 0.238 69 G HA3 0.424 4.384 3.960 0.000 0.000 0.238 69 G C 0.694 175.585 174.900 -0.014 0.000 1.184 69 G CA 0.537 45.627 45.100 -0.018 0.000 0.806 69 G HN 0.725 nan 8.290 nan 0.000 0.536 70 G N -0.371 108.407 108.800 -0.037 0.000 2.570 70 G HA2 0.455 4.415 3.960 0.000 0.000 0.276 70 G HA3 0.455 4.415 3.960 0.000 0.000 0.276 70 G C -1.033 173.894 174.900 0.046 0.000 1.346 70 G CA -0.706 44.370 45.100 -0.039 0.000 1.034 70 G HN 0.318 nan 8.290 nan 0.000 0.512 71 F N -1.028 118.809 119.950 -0.189 0.000 2.630 71 F HA 0.478 5.005 4.527 0.000 0.000 0.325 71 F C -1.464 174.271 175.800 -0.107 0.000 1.184 71 F CA -1.228 56.695 58.000 -0.128 0.000 1.011 71 F CB 1.313 40.282 39.000 -0.052 0.000 1.268 71 F HN 0.265 nan 8.300 nan 0.000 0.480 72 F N 6.495 126.114 119.950 -0.552 0.000 2.462 72 F HA 0.290 4.817 4.527 0.000 0.000 0.360 72 F C 1.373 176.587 175.800 -0.977 0.000 1.134 72 F CA -0.222 57.458 58.000 -0.533 0.000 1.148 72 F CB 1.014 39.823 39.000 -0.319 0.000 1.147 72 F HN 0.511 nan 8.300 nan 0.000 0.550 73 K N 1.863 121.966 120.400 -0.495 0.000 2.442 73 K HA -0.107 4.213 4.320 0.000 0.000 0.199 73 K C 1.802 178.246 176.600 -0.260 0.000 1.044 73 K CA 1.014 57.054 56.287 -0.412 0.000 0.941 73 K CB 0.033 32.487 32.500 -0.076 0.000 0.759 73 K HN 0.853 nan 8.250 nan 0.000 0.472 74 G N 0.971 109.639 108.800 -0.219 0.000 2.764 74 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 74 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 74 G C 1.366 176.159 174.900 -0.178 0.000 1.304 74 G CA -0.289 44.710 45.100 -0.169 0.000 0.847 74 G HN 0.008 nan 8.290 nan 0.000 0.610 75 I N 1.704 122.150 120.570 -0.206 0.000 2.151 75 I HA -0.178 3.992 4.170 0.000 0.000 0.243 75 I C 1.621 177.686 176.117 -0.087 0.000 1.080 75 I CA 1.457 62.649 61.300 -0.180 0.000 1.339 75 I CB -0.096 37.717 38.000 -0.311 0.000 1.039 75 I HN 0.098 nan 8.210 nan 0.000 0.409 76 D N 0.631 120.976 120.400 -0.092 0.000 2.340 76 D HA 0.074 4.714 4.640 0.000 0.000 0.220 76 D C 1.877 178.259 176.300 0.137 0.000 1.039 76 D CA 0.652 54.662 54.000 0.016 0.000 0.866 76 D CB 0.226 41.058 40.800 0.053 0.000 0.913 76 D HN 0.320 nan 8.370 nan 0.000 0.523 77 A N 0.138 122.961 122.820 0.006 0.000 2.169 77 A HA 0.078 4.398 4.320 0.000 0.000 0.212 77 A C 0.897 178.539 177.584 0.097 0.000 1.153 77 A CA 0.001 52.136 52.037 0.163 0.000 0.756 77 A CB -0.184 18.852 19.000 0.060 0.000 0.813 77 A HN 0.102 nan 8.150 nan 0.000 0.471 78 L N 1.175 122.433 121.223 0.059 0.000 2.361 78 L HA 0.195 4.535 4.340 0.000 0.000 0.278 78 L C -0.887 176.043 176.870 0.101 0.000 1.113 78 L CA -1.096 53.791 54.840 0.078 0.000 0.849 78 L CB 0.572 42.666 42.059 0.057 0.000 1.155 78 L HN 0.135 nan 8.230 nan 0.000 0.452 79 P HA -0.102 nan 4.420 nan 0.000 0.219 79 P C 0.193 177.536 177.300 0.071 0.000 1.150 79 P CA 0.996 64.156 63.100 0.100 0.000 0.814 79 P CB 0.482 32.253 31.700 0.119 0.000 0.787 80 L N 1.057 122.320 121.223 0.068 0.000 2.265 80 L HA 0.364 4.704 4.340 0.000 0.000 0.289 80 L C 0.533 177.418 176.870 0.025 0.000 1.033 80 L CA -0.362 54.501 54.840 0.039 0.000 0.814 80 L CB 1.367 43.442 42.059 0.027 0.000 1.203 80 L HN 0.007 nan 8.230 nan 0.000 0.423 81 T N -0.255 114.310 114.554 0.019 0.000 2.906 81 T HA 0.916 5.266 4.350 0.000 0.000 0.295 81 T C -0.183 174.520 174.700 0.005 0.000 1.075 81 T CA -0.523 61.580 62.100 0.005 0.000 1.005 81 T CB 2.560 71.436 68.868 0.014 0.000 1.136 81 T HN 0.676 nan 8.240 nan 0.000 0.498 82 G N 0.194 108.988 108.800 -0.010 0.000 2.731 82 G HA2 0.609 4.569 3.960 0.000 0.000 0.309 82 G HA3 0.609 4.569 3.960 0.000 0.000 0.309 82 G C -2.167 172.738 174.900 0.008 0.000 1.273 82 G CA -0.916 44.189 45.100 0.009 0.000 0.798 82 G HN 0.771 nan 8.290 nan 0.000 0.509 83 Q N -0.513 119.318 119.800 0.052 0.000 2.331 83 Q HA 0.595 4.935 4.340 0.000 0.000 0.272 83 Q C -1.481 174.644 176.000 0.210 0.000 1.062 83 Q CA -0.789 55.075 55.803 0.101 0.000 0.806 83 Q CB 2.602 31.403 28.738 0.104 0.000 1.312 83 Q HN 0.745 nan 8.270 nan 0.000 0.431 84 Y N -1.481 118.868 120.300 0.081 0.000 2.536 84 Y HA 0.842 5.392 4.550 0.000 0.000 0.347 84 Y C -0.602 175.344 175.900 0.077 0.000 1.000 84 Y CA -1.958 56.193 58.100 0.084 0.000 1.051 84 Y CB 0.504 39.018 38.460 0.089 0.000 1.259 84 Y HN 0.548 nan 8.280 nan 0.000 0.468 85 T N 0.090 114.669 114.554 0.041 0.000 2.845 85 T HA 0.413 4.763 4.350 0.000 0.000 0.288 85 T C -0.454 174.022 174.700 -0.372 0.000 0.980 85 T CA -0.259 61.755 62.100 -0.142 0.000 1.071 85 T CB 0.363 69.279 68.868 0.081 0.000 0.941 85 T HN 0.927 nan 8.240 nan 0.000 0.487 86 H N -0.210 118.775 119.070 -0.141 0.000 2.575 86 H HA 0.307 4.863 4.556 0.000 0.000 0.256 86 H C -0.228 175.020 175.328 -0.134 0.000 1.162 86 H CA -1.260 54.650 56.048 -0.229 0.000 0.969 86 H CB -1.242 28.447 29.762 -0.122 0.000 1.796 86 H HN 0.735 nan 8.280 nan 0.000 0.607 87 Y N 0.494 120.751 120.300 -0.070 0.000 2.578 87 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 87 Y C 0.388 176.272 175.900 -0.027 0.000 1.231 87 Y CA -0.809 57.279 58.100 -0.020 0.000 1.461 87 Y CB 0.397 38.819 38.460 -0.064 0.000 1.323 87 Y HN 0.307 nan 8.280 nan 0.000 0.590 88 A N 4.123 127.010 122.820 0.111 0.000 2.806 88 A HA 0.851 5.171 4.320 0.000 0.000 0.254 88 A C -0.921 176.713 177.584 0.082 0.000 1.437 88 A CA -1.098 50.956 52.037 0.029 0.000 0.903 88 A CB 0.547 19.558 19.000 0.018 0.000 1.609 88 A HN 0.823 nan 8.150 nan 0.000 0.505 89 L N 0.337 121.583 121.223 0.037 0.000 2.370 89 L HA 0.371 4.711 4.340 0.000 0.000 0.266 89 L C -0.151 176.735 176.870 0.027 0.000 1.002 89 L CA -0.850 54.006 54.840 0.027 0.000 0.818 89 L CB 1.759 43.835 42.059 0.028 0.000 1.325 89 L HN 0.785 nan 8.230 nan 0.000 0.418 90 N N 2.290 120.983 118.700 -0.012 0.000 2.442 90 N HA 0.002 4.742 4.740 0.000 0.000 0.265 90 N C 0.624 176.124 175.510 -0.017 0.000 1.138 90 N CA 0.139 53.182 53.050 -0.011 0.000 0.956 90 N CB 1.401 39.868 38.487 -0.032 0.000 1.067 90 N HN 0.677 nan 8.380 nan 0.000 0.474 91 K N 4.023 124.404 120.400 -0.031 0.000 2.044 91 K HA -0.175 4.145 4.320 0.000 0.000 0.210 91 K C 1.332 177.857 176.600 -0.127 0.000 1.049 91 K CA 1.517 57.722 56.287 -0.136 0.000 0.927 91 K CB 0.208 32.463 32.500 -0.409 0.000 0.713 91 K HN 0.536 nan 8.250 nan 0.000 0.443 92 K N -0.701 119.642 120.400 -0.096 0.000 2.044 92 K HA -0.073 4.247 4.320 0.000 0.000 0.204 92 K C 2.246 178.825 176.600 -0.035 0.000 1.049 92 K CA 1.748 57.997 56.287 -0.064 0.000 0.945 92 K CB -0.073 32.394 32.500 -0.055 0.000 0.724 92 K HN 0.381 nan 8.250 nan 0.000 0.440 93 T N -2.841 111.695 114.554 -0.030 0.000 3.035 93 T HA 0.097 4.447 4.350 0.000 0.000 0.259 93 T C 1.549 176.241 174.700 -0.014 0.000 1.078 93 T CA 0.901 62.991 62.100 -0.016 0.000 1.132 93 T CB 0.209 69.069 68.868 -0.014 0.000 0.900 93 T HN 0.374 nan 8.240 nan 0.000 0.480 94 G N 1.487 110.272 108.800 -0.025 0.000 2.179 94 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 94 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 94 G C 0.073 174.963 174.900 -0.017 0.000 0.977 94 G CA 0.407 45.494 45.100 -0.022 0.000 0.641 94 G HN 0.707 nan 8.290 nan 0.000 0.533 95 K N 0.780 121.162 120.400 -0.030 0.000 2.107 95 K HA 0.450 4.770 4.320 0.000 0.000 0.251 95 K C -2.416 174.121 176.600 -0.106 0.000 1.012 95 K CA -1.833 54.421 56.287 -0.054 0.000 0.920 95 K CB 0.545 33.017 32.500 -0.046 0.000 1.033 95 K HN -0.000 nan 8.250 nan 0.000 0.478 96 P HA -0.054 nan 4.420 nan 0.000 0.268 96 P C -1.060 175.903 177.300 -0.561 0.000 1.205 96 P CA 0.240 63.121 63.100 -0.365 0.000 0.771 96 P CB 0.423 31.732 31.700 -0.651 0.000 0.858 97 D N 2.256 122.440 120.400 -0.360 0.000 2.461 97 D HA 0.114 4.754 4.640 0.000 0.000 0.240 97 D C 0.377 176.534 176.300 -0.240 0.000 1.094 97 D CA -0.542 53.290 54.000 -0.281 0.000 0.868 97 D CB 0.292 41.051 40.800 -0.067 0.000 1.062 97 D HN 0.236 nan 8.370 nan 0.000 0.530 98 Y N 1.500 121.845 120.300 0.075 0.000 2.365 98 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 98 Y C 1.052 177.030 175.900 0.130 0.000 1.162 98 Y CA 0.552 58.703 58.100 0.086 0.000 1.260 98 Y CB -0.037 38.444 38.460 0.034 0.000 0.976 98 Y HN 0.150 nan 8.280 nan 0.000 0.548 99 V N 0.215 120.248 119.914 0.198 0.000 2.380 99 V HA 0.221 4.341 4.120 0.000 0.000 0.286 99 V C 0.203 176.379 176.094 0.136 0.000 1.015 99 V CA -1.012 61.400 62.300 0.186 0.000 0.834 99 V CB 1.344 33.252 31.823 0.142 0.000 1.009 99 V HN 0.051 nan 8.190 nan 0.000 0.428 100 T N 3.319 117.978 114.554 0.175 0.000 2.816 100 T HA 0.344 4.694 4.350 0.000 0.000 0.282 100 T C -0.266 174.490 174.700 0.094 0.000 0.993 100 T CA -0.416 61.757 62.100 0.121 0.000 0.994 100 T CB 1.003 69.961 68.868 0.151 0.000 1.025 100 T HN 0.926 nan 8.240 nan 0.000 0.529 104 A N 1.214 123.937 122.820 -0.163 0.000 1.902 104 A HA -0.038 4.282 4.320 0.000 0.000 0.217 104 A C 2.436 179.902 177.584 -0.196 0.000 1.181 104 A CA 3.001 54.922 52.037 -0.194 0.000 0.623 104 A CB -1.004 17.918 19.000 -0.130 0.000 0.818 104 A HN 1.512 nan 8.150 nan 0.000 0.443 105 S N 0.177 115.802 115.700 -0.124 0.000 2.368 105 S HA 0.055 4.525 4.470 0.000 0.000 0.224 105 S C 2.101 176.460 174.600 -0.401 0.000 1.029 105 S CA 1.274 59.418 58.200 -0.094 0.000 0.988 105 S CB -0.713 62.552 63.200 0.109 0.000 0.838 105 S HN 0.904 nan 8.310 nan 0.000 0.462 106 A N 1.633 124.016 122.820 -0.728 0.000 1.969 106 A HA 0.013 4.333 4.320 0.000 0.000 0.218 106 A C 2.368 179.251 177.584 -1.169 0.000 1.169 106 A CA 1.858 52.900 52.037 -1.658 0.000 0.635 106 A CB -1.491 16.925 19.000 -0.974 0.000 0.810 106 A HN 0.545 nan 8.150 nan 0.000 0.445 107 T N 0.182 114.361 114.554 -0.626 0.000 2.821 107 T HA 0.025 4.375 4.350 0.000 0.000 0.267 107 T C 2.224 176.682 174.700 -0.404 0.000 1.046 107 T CA 1.354 63.186 62.100 -0.446 0.000 1.139 107 T CB -0.371 68.300 68.868 -0.328 0.000 0.871 107 T HN 0.586 nan 8.240 nan 0.000 0.454 108 A N 1.594 124.206 122.820 -0.347 0.000 1.865 108 A HA -0.118 4.202 4.320 0.000 0.000 0.217 108 A C 2.152 179.693 177.584 -0.072 0.000 1.191 108 A CA 1.921 53.833 52.037 -0.209 0.000 0.623 108 A CB -1.159 17.754 19.000 -0.145 0.000 0.826 108 A HN 0.849 nan 8.150 nan 0.000 0.444 109 W N 1.218 122.518 121.300 -0.000 0.000 2.519 109 W HA 0.021 4.681 4.660 0.000 0.000 0.266 109 W C 1.816 178.439 176.519 0.174 0.000 1.253 109 W CA 1.328 58.742 57.345 0.116 0.000 1.274 109 W CB -0.953 28.603 29.460 0.160 0.000 1.114 109 W HN 0.343 nan 8.180 nan 0.000 0.596 110 S N -0.486 115.152 115.700 -0.104 0.000 2.501 110 S HA 0.002 4.472 4.470 0.000 0.000 0.220 110 S C 1.544 176.111 174.600 -0.055 0.000 0.997 110 S CA 1.009 59.240 58.200 0.051 0.000 0.919 110 S CB -0.829 62.260 63.200 -0.184 0.000 0.778 110 S HN 0.403 nan 8.310 nan 0.000 0.523 111 T N -3.918 110.340 114.554 -0.492 0.000 2.954 111 T HA 0.522 4.872 4.350 0.000 0.000 0.252 111 T C 1.538 175.151 174.700 -1.813 0.000 0.983 111 T CA 0.740 62.251 62.100 -0.983 0.000 0.941 111 T CB 0.079 68.670 68.868 -0.463 0.000 1.141 111 T HN 1.183 nan 8.240 nan 0.000 0.500 112 G N 0.983 109.100 108.800 -1.137 0.000 2.141 112 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 112 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 112 G C -0.086 174.651 174.900 -0.272 0.000 0.982 112 G CA 0.006 44.726 45.100 -0.632 0.000 0.662 112 G HN 0.934 nan 8.290 nan 0.000 0.527 113 V N 0.898 120.584 119.914 -0.380 0.000 2.540 113 V HA 0.561 4.681 4.120 0.000 0.000 0.302 113 V C 0.383 176.336 176.094 -0.234 0.000 1.035 113 V CA -1.641 60.472 62.300 -0.311 0.000 0.873 113 V CB 1.909 33.407 31.823 -0.543 0.000 0.992 113 V HN 0.180 nan 8.190 nan 0.000 0.428 114 K N 1.755 122.055 120.400 -0.167 0.000 2.258 114 K HA 0.581 4.901 4.320 0.000 0.000 0.264 114 K C 0.050 176.570 176.600 -0.135 0.000 1.007 114 K CA 0.138 56.333 56.287 -0.154 0.000 0.941 114 K CB 1.463 33.897 32.500 -0.110 0.000 0.966 114 K HN 0.885 nan 8.250 nan 0.000 0.480 115 T N 0.188 114.664 114.554 -0.131 0.000 2.711 115 T HA 0.412 4.762 4.350 0.000 0.000 0.302 115 T C -1.492 173.160 174.700 -0.080 0.000 1.373 115 T CA -0.763 61.265 62.100 -0.120 0.000 1.000 115 T CB 0.329 69.053 68.868 -0.240 0.000 1.483 115 T HN 0.406 nan 8.240 nan 0.000 0.499 116 Y N 0.996 121.255 120.300 -0.070 0.000 2.307 116 Y HA 0.659 5.210 4.550 0.000 0.000 0.324 116 Y C 0.468 176.342 175.900 -0.043 0.000 1.238 116 Y CA -1.302 56.765 58.100 -0.054 0.000 1.280 116 Y CB 0.034 38.462 38.460 -0.053 0.000 1.248 116 Y HN 0.359 nan 8.280 nan 0.000 0.508 117 N N 1.470 120.223 118.700 0.089 0.000 2.411 117 N HA 0.265 5.005 4.740 0.000 0.000 0.261 117 N C 1.043 176.571 175.510 0.029 0.000 1.248 117 N CA 1.369 54.431 53.050 0.020 0.000 0.885 117 N CB 0.842 39.357 38.487 0.047 0.000 1.062 117 N HN 1.105 nan 8.380 nan 0.000 0.471 118 G N 0.122 108.879 108.800 -0.072 0.000 2.259 118 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 118 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 118 G C 0.238 175.038 174.900 -0.167 0.000 1.001 118 G CA 0.100 45.172 45.100 -0.045 0.000 0.627 118 G HN 0.897 nan 8.290 nan 0.000 0.501 119 A N 0.403 122.923 122.820 -0.500 0.000 2.407 119 A HA 0.734 5.054 4.320 0.000 0.000 0.248 119 A C 0.062 177.447 177.584 -0.332 0.000 1.082 119 A CA 0.357 52.039 52.037 -0.592 0.000 0.785 119 A CB 0.412 18.653 19.000 -1.264 0.000 1.020 119 A HN 0.960 nan 8.150 nan 0.000 0.489 120 L N 1.679 122.767 121.223 -0.224 0.000 2.404 120 L HA 0.527 4.867 4.340 0.000 0.000 0.272 120 L C 1.046 177.816 176.870 -0.166 0.000 0.980 120 L CA 0.131 54.851 54.840 -0.199 0.000 0.836 120 L CB 1.717 43.677 42.059 -0.165 0.000 1.238 120 L HN 1.245 nan 8.230 nan 0.000 0.408 121 G N 2.792 111.485 108.800 -0.178 0.000 2.168 121 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 121 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 121 G C -0.107 174.903 174.900 0.182 0.000 0.997 121 G CA 0.507 45.577 45.100 -0.051 0.000 0.708 121 G HN 0.718 nan 8.290 nan 0.000 0.520 122 V N -3.055 116.891 119.914 0.054 0.000 3.078 122 V HA 0.891 5.011 4.120 0.000 0.000 0.311 122 V C 0.004 176.145 176.094 0.078 0.000 1.138 122 V CA -0.453 61.915 62.300 0.113 0.000 1.007 122 V CB 2.144 34.020 31.823 0.089 0.000 1.045 122 V HN 0.393 nan 8.190 nan 0.000 0.432 123 D N 1.666 122.176 120.400 0.183 0.000 2.539 123 D HA 0.309 4.949 4.640 0.000 0.000 0.280 123 D C 1.331 177.713 176.300 0.138 0.000 1.208 123 D CA -0.183 53.880 54.000 0.104 0.000 1.088 123 D CB 0.566 41.464 40.800 0.163 0.000 1.149 123 D HN 0.836 nan 8.370 nan 0.000 0.596 124 I N -3.032 117.559 120.570 0.035 0.000 2.916 124 I HA -0.089 4.081 4.170 0.000 0.000 0.267 124 I C 0.802 176.837 176.117 -0.136 0.000 1.263 124 I CA 0.901 62.216 61.300 0.026 0.000 1.471 124 I CB -0.484 37.420 38.000 -0.159 0.000 1.089 124 I HN 0.211 nan 8.210 nan 0.000 0.468 125 H N 1.784 120.926 119.070 0.121 0.000 2.529 125 H HA 0.239 4.795 4.556 0.000 0.000 0.277 125 H C 0.209 175.582 175.328 0.074 0.000 1.004 125 H CA 0.203 56.291 56.048 0.067 0.000 1.167 125 H CB 0.007 29.800 29.762 0.053 0.000 1.445 125 H HN 0.532 nan 8.280 nan 0.000 0.554 126 E N 0.258 120.576 120.200 0.197 0.000 3.070 126 E HA -0.194 4.156 4.350 0.000 0.000 0.285 126 E C 0.326 176.988 176.600 0.103 0.000 0.972 126 E CA 0.391 56.894 56.400 0.173 0.000 0.915 126 E CB -0.848 28.933 29.700 0.135 0.000 1.466 126 E HN 0.393 nan 8.360 nan 0.000 0.432 127 K N 1.660 122.119 120.400 0.097 0.000 2.205 127 K HA 0.145 4.465 4.320 0.000 0.000 0.279 127 K C -0.294 176.225 176.600 -0.135 0.000 1.027 127 K CA -0.524 55.743 56.287 -0.034 0.000 0.932 127 K CB 0.756 33.222 32.500 -0.057 0.000 1.032 127 K HN -0.150 nan 8.250 nan 0.000 0.466 128 D N 2.511 122.777 120.400 -0.224 0.000 2.372 128 D HA 0.163 4.803 4.640 0.000 0.000 0.243 128 D C -0.389 175.619 176.300 -0.486 0.000 1.121 128 D CA 0.397 54.236 54.000 -0.268 0.000 0.898 128 D CB 0.541 41.096 40.800 -0.407 0.000 1.202 128 D HN 0.424 nan 8.370 nan 0.000 0.428 129 H N 0.362 119.375 119.070 -0.094 0.000 2.759 129 H HA 0.287 4.843 4.556 0.000 0.000 0.354 129 H C -2.336 172.980 175.328 -0.019 0.000 1.074 129 H CA -1.549 54.450 56.048 -0.082 0.000 1.226 129 H CB 1.830 31.526 29.762 -0.109 0.000 1.648 129 H HN 0.045 nan 8.280 nan 0.000 0.529 130 P HA -0.066 nan 4.420 nan 0.000 0.264 130 P C 0.309 177.677 177.300 0.113 0.000 1.183 130 P CA 0.305 63.461 63.100 0.093 0.000 0.763 130 P CB 0.572 32.314 31.700 0.069 0.000 0.807 131 T N 0.151 114.781 114.554 0.126 0.000 2.902 131 T HA 0.222 4.572 4.350 0.000 0.000 0.280 131 T C 1.117 175.866 174.700 0.081 0.000 0.992 131 T CA -0.588 61.555 62.100 0.071 0.000 1.015 131 T CB 0.449 69.314 68.868 -0.004 0.000 1.044 131 T HN 0.149 nan 8.240 nan 0.000 0.520 132 I N 1.225 121.838 120.570 0.071 0.000 2.335 132 I HA -0.023 4.147 4.170 0.000 0.000 0.251 132 I C 1.970 177.825 176.117 -0.436 0.000 1.129 132 I CA 1.123 62.309 61.300 -0.191 0.000 1.402 132 I CB -0.640 37.142 38.000 -0.363 0.000 1.069 132 I HN 0.797 nan 8.210 nan 0.000 0.424 133 L N -0.142 120.859 121.223 -0.370 0.000 2.072 133 L HA -0.151 4.189 4.340 0.000 0.000 0.205 133 L C 2.338 179.172 176.870 -0.060 0.000 1.079 133 L CA 1.385 56.086 54.840 -0.230 0.000 0.752 133 L CB -0.459 41.596 42.059 -0.007 0.000 0.906 133 L HN 0.222 nan 8.230 nan 0.000 0.436 134 E N -0.319 119.872 120.200 -0.015 0.000 2.110 134 E HA -0.255 4.095 4.350 0.000 0.000 0.193 134 E C 2.166 178.773 176.600 0.012 0.000 0.988 134 E CA 1.626 58.042 56.400 0.027 0.000 0.804 134 E CB -0.177 29.563 29.700 0.067 0.000 0.745 134 E HN 0.562 nan 8.360 nan 0.000 0.458 135 M N 0.396 119.989 119.600 -0.011 0.000 2.132 135 M HA -0.097 4.383 4.480 0.000 0.000 0.263 135 M C 2.494 178.774 176.300 -0.033 0.000 1.065 135 M CA 1.293 56.582 55.300 -0.018 0.000 1.122 135 M CB -0.147 32.437 32.600 -0.028 0.000 1.365 135 M HN 0.137 nan 8.290 nan 0.000 0.411 136 A N 0.405 123.186 122.820 -0.064 0.000 1.902 136 A HA -0.178 4.142 4.320 0.000 0.000 0.217 136 A C 2.154 179.758 177.584 0.033 0.000 1.181 136 A CA 1.678 53.706 52.037 -0.015 0.000 0.623 136 A CB -0.536 18.470 19.000 0.008 0.000 0.818 136 A HN 0.375 nan 8.150 nan 0.000 0.443 137 K N -0.577 119.845 120.400 0.037 0.000 2.002 137 K HA -0.103 4.217 4.320 0.000 0.000 0.209 137 K C 2.332 178.952 176.600 0.034 0.000 1.048 137 K CA 1.149 57.464 56.287 0.047 0.000 0.930 137 K CB -0.361 32.168 32.500 0.048 0.000 0.714 137 K HN 0.423 nan 8.250 nan 0.000 0.438 138 A N 1.142 123.977 122.820 0.025 0.000 1.986 138 A HA -0.177 4.143 4.320 0.000 0.000 0.220 138 A C 2.129 179.724 177.584 0.018 0.000 1.171 138 A CA 2.070 54.119 52.037 0.020 0.000 0.640 138 A CB -0.545 18.465 19.000 0.017 0.000 0.811 138 A HN 0.405 nan 8.150 nan 0.000 0.451 139 A N -2.173 120.657 122.820 0.017 0.000 2.238 139 A HA 0.420 4.740 4.320 0.000 0.000 0.208 139 A C 1.730 179.329 177.584 0.025 0.000 1.177 139 A CA 1.166 53.212 52.037 0.015 0.000 0.804 139 A CB -0.833 18.171 19.000 0.007 0.000 0.823 139 A HN 1.937 nan 8.150 nan 0.000 0.482 140 G N -1.370 107.449 108.800 0.032 0.000 2.141 140 G HA2 -0.176 3.784 3.960 0.000 0.000 0.231 140 G HA3 -0.176 3.784 3.960 0.000 0.000 0.231 140 G C 0.012 174.946 174.900 0.057 0.000 0.984 140 G CA 0.161 45.284 45.100 0.039 0.000 0.660 140 G HN 0.390 nan 8.290 nan 0.000 0.525 141 L N 0.641 121.906 121.223 0.070 0.000 2.379 141 L HA 0.718 5.058 4.340 0.000 0.000 0.269 141 L C 1.199 178.152 176.870 0.138 0.000 1.084 141 L CA -0.437 54.468 54.840 0.109 0.000 0.802 141 L CB 1.360 43.490 42.059 0.119 0.000 1.175 141 L HN 0.305 nan 8.230 nan 0.000 0.448 142 A N 1.465 124.396 122.820 0.185 0.000 2.386 142 A HA 0.544 4.864 4.320 0.000 0.000 0.248 142 A C 0.113 177.829 177.584 0.220 0.000 1.082 142 A CA -0.116 52.020 52.037 0.166 0.000 0.789 142 A CB 0.262 19.352 19.000 0.150 0.000 1.025 142 A HN 0.751 nan 8.150 nan 0.000 0.490 143 T N -0.954 113.694 114.554 0.156 0.000 2.893 143 T HA 0.726 5.076 4.350 0.000 0.000 0.293 143 T C -0.254 174.520 174.700 0.123 0.000 1.027 143 T CA -0.016 62.209 62.100 0.209 0.000 0.988 143 T CB 1.809 70.801 68.868 0.207 0.000 1.043 143 T HN 1.465 nan 8.240 nan 0.000 0.461 144 G N 1.030 109.907 108.800 0.130 0.000 2.591 144 G HA2 0.578 4.538 3.960 0.000 0.000 0.306 144 G HA3 0.578 4.538 3.960 0.000 0.000 0.306 144 G C -1.533 173.411 174.900 0.075 0.000 1.334 144 G CA -0.802 44.319 45.100 0.035 0.000 0.981 144 G HN 0.752 nan 8.290 nan 0.000 0.491 145 N N 1.048 119.786 118.700 0.064 0.000 2.549 145 N HA 0.491 5.231 4.740 0.000 0.000 0.281 145 N C -1.229 174.309 175.510 0.046 0.000 1.084 145 N CA -0.261 52.838 53.050 0.082 0.000 0.862 145 N CB 1.945 40.495 38.487 0.105 0.000 1.333 145 N HN 0.250 nan 8.380 nan 0.000 0.523 146 V N 1.354 121.284 119.914 0.028 0.000 2.680 146 V HA 0.794 4.914 4.120 0.000 0.000 0.309 146 V C -0.181 175.929 176.094 0.027 0.000 1.052 146 V CA -0.601 61.712 62.300 0.022 0.000 0.908 146 V CB 1.649 33.464 31.823 -0.015 0.000 1.001 146 V HN 0.671 nan 8.190 nan 0.000 0.431 147 S N 1.408 117.131 115.700 0.038 0.000 2.565 147 S HA 0.428 4.898 4.470 0.000 0.000 0.269 147 S C 0.528 175.152 174.600 0.040 0.000 1.153 147 S CA 0.227 58.448 58.200 0.034 0.000 0.835 147 S CB 2.140 65.367 63.200 0.045 0.000 1.122 147 S HN 0.989 nan 8.310 nan 0.000 0.462 148 T N 0.482 115.049 114.554 0.022 0.000 3.081 148 T HA 0.545 4.895 4.350 0.000 0.000 0.250 148 T C 0.833 175.557 174.700 0.040 0.000 1.100 148 T CA 0.460 62.573 62.100 0.021 0.000 1.038 148 T CB -0.021 68.839 68.868 -0.013 0.000 0.962 148 T HN 0.829 nan 8.240 nan 0.000 0.516 149 A N 2.242 125.090 122.820 0.046 0.000 2.239 149 A HA 0.551 4.871 4.320 0.000 0.000 0.303 149 A C 0.366 177.984 177.584 0.057 0.000 1.114 149 A CA -0.932 51.139 52.037 0.056 0.000 0.871 149 A CB 0.380 19.417 19.000 0.061 0.000 1.201 149 A HN 0.599 nan 8.150 nan 0.000 0.506 150 E N 0.124 120.362 120.200 0.064 0.000 2.344 150 E HA 0.160 4.510 4.350 0.000 0.000 0.270 150 E C -0.132 176.466 176.600 -0.003 0.000 1.021 150 E CA -0.387 56.047 56.400 0.056 0.000 0.887 150 E CB 0.450 30.213 29.700 0.106 0.000 0.997 150 E HN 0.522 nan 8.360 nan 0.000 0.429 151 L N 1.913 123.136 121.223 -0.000 0.000 2.349 151 L HA -0.237 4.103 4.340 0.000 0.000 0.220 151 L C 1.874 178.657 176.870 -0.145 0.000 1.130 151 L CA 1.141 55.963 54.840 -0.030 0.000 0.791 151 L CB -0.405 41.670 42.059 0.028 0.000 0.918 151 L HN 0.550 nan 8.230 nan 0.000 0.444 152 Q N -0.915 118.705 119.800 -0.299 0.000 2.451 152 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 152 Q C 0.447 176.015 176.000 -0.720 0.000 0.947 152 Q CA 0.238 55.652 55.803 -0.648 0.000 0.937 152 Q CB -0.181 27.844 28.738 -1.189 0.000 1.025 152 Q HN 0.281 nan 8.270 nan 0.000 0.511 153 D N -0.615 119.564 120.400 -0.367 0.000 2.368 153 D HA 0.171 4.811 4.640 0.000 0.000 0.240 153 D C 0.987 177.237 176.300 -0.084 0.000 1.169 153 D CA 0.551 54.475 54.000 -0.128 0.000 0.906 153 D CB 0.856 41.672 40.800 0.027 0.000 1.187 153 D HN 0.103 nan 8.370 nan 0.000 0.435 154 A N 2.158 124.972 122.820 -0.011 0.000 1.882 154 A HA -0.302 4.018 4.320 0.000 0.000 0.220 154 A C 2.171 179.726 177.584 -0.048 0.000 1.253 154 A CA 2.908 54.928 52.037 -0.030 0.000 0.664 154 A CB -1.340 17.668 19.000 0.013 0.000 0.838 154 A HN 0.716 nan 8.150 nan 0.000 0.460 155 T N 0.251 114.817 114.554 0.021 0.000 2.652 155 T HA -0.094 4.256 4.350 0.000 0.000 0.267 155 T C -0.111 174.630 174.700 0.070 0.000 1.039 155 T CA 1.926 64.073 62.100 0.077 0.000 1.153 155 T CB -1.089 67.902 68.868 0.205 0.000 0.863 155 T HN 0.591 nan 8.240 nan 0.000 0.428 156 P HA 0.141 nan 4.420 nan 0.000 0.220 156 P C 1.340 178.630 177.300 -0.017 0.000 1.152 156 P CA 1.025 64.150 63.100 0.042 0.000 0.812 156 P CB -0.100 31.618 31.700 0.029 0.000 0.792 157 A N 1.038 123.813 122.820 -0.075 0.000 1.930 157 A HA 0.008 4.328 4.320 0.000 0.000 0.217 157 A C 2.493 179.986 177.584 -0.151 0.000 1.175 157 A CA 1.802 53.764 52.037 -0.126 0.000 0.627 157 A CB -1.547 17.350 19.000 -0.172 0.000 0.815 157 A HN 0.200 nan 8.150 nan 0.000 0.443 158 A N -0.284 122.440 122.820 -0.159 0.000 2.032 158 A HA -0.088 4.232 4.320 0.000 0.000 0.221 158 A C 2.021 179.478 177.584 -0.211 0.000 1.165 158 A CA 1.544 53.444 52.037 -0.228 0.000 0.645 158 A CB -0.555 18.263 19.000 -0.303 0.000 0.807 158 A HN 0.502 nan 8.150 nan 0.000 0.453 159 L N -0.869 120.290 121.223 -0.106 0.000 2.418 159 L HA -0.024 4.316 4.340 0.000 0.000 0.218 159 L C 1.650 178.476 176.870 -0.074 0.000 1.125 159 L CA 0.993 55.806 54.840 -0.044 0.000 0.835 159 L CB 0.168 42.282 42.059 0.091 0.000 0.953 159 L HN 0.437 nan 8.230 nan 0.000 0.454 160 V N -5.453 114.389 119.914 -0.119 0.000 3.382 160 V HA 0.568 4.688 4.120 0.000 0.000 0.296 160 V C 0.336 176.325 176.094 -0.174 0.000 1.529 160 V CA -0.134 62.107 62.300 -0.098 0.000 1.048 160 V CB 0.116 31.922 31.823 -0.027 0.000 0.878 160 V HN 0.067 nan 8.190 nan 0.000 0.442 161 A N 0.152 122.782 122.820 -0.316 0.000 2.401 161 A HA 0.870 5.190 4.320 0.000 0.000 0.310 161 A C -1.024 176.243 177.584 -0.529 0.000 1.075 161 A CA -0.453 51.405 52.037 -0.299 0.000 0.746 161 A CB 1.140 20.032 19.000 -0.179 0.000 1.277 161 A HN 0.494 nan 8.150 nan 0.000 0.425 162 H N 1.670 120.713 119.070 -0.046 0.000 2.953 162 H HA 0.490 5.046 4.556 0.000 0.000 0.290 162 H C -0.872 174.438 175.328 -0.031 0.000 1.113 162 H CA -0.237 55.784 56.048 -0.044 0.000 1.454 162 H CB 1.138 30.877 29.762 -0.038 0.000 1.525 162 H HN 0.719 nan 8.280 nan 0.000 0.505 163 V N -0.080 119.853 119.914 0.031 0.000 3.007 163 V HA 0.356 4.476 4.120 0.000 0.000 0.311 163 V C 1.226 177.343 176.094 0.038 0.000 1.120 163 V CA -0.775 61.545 62.300 0.034 0.000 0.980 163 V CB 1.865 33.695 31.823 0.012 0.000 1.033 163 V HN 0.630 nan 8.190 nan 0.000 0.429 164 T N -1.356 113.243 114.554 0.075 0.000 3.072 164 T HA 0.110 4.460 4.350 0.000 0.000 0.266 164 T C 0.770 175.558 174.700 0.146 0.000 1.127 164 T CA 1.105 63.290 62.100 0.143 0.000 1.107 164 T CB -0.182 68.769 68.868 0.138 0.000 0.910 164 T HN 1.340 nan 8.240 nan 0.000 0.513 165 S N 0.487 116.232 115.700 0.076 0.000 2.566 165 S HA 0.373 4.843 4.470 0.000 0.000 0.273 165 S C 0.882 175.509 174.600 0.044 0.000 1.157 165 S CA -1.033 57.207 58.200 0.067 0.000 0.938 165 S CB 1.465 64.709 63.200 0.074 0.000 1.087 165 S HN 0.469 nan 8.310 nan 0.000 0.474 166 R N 3.428 123.948 120.500 0.034 0.000 2.200 166 R HA -0.021 4.319 4.340 0.000 0.000 0.234 166 R C 1.111 177.513 176.300 0.170 0.000 1.127 166 R CA 1.294 57.431 56.100 0.061 0.000 0.989 166 R CB -0.431 29.898 30.300 0.049 0.000 0.869 166 R HN 0.515 nan 8.270 nan 0.000 0.459 167 K N 0.479 120.949 120.400 0.117 0.000 2.439 167 K HA 0.023 4.343 4.320 0.000 0.000 0.197 167 K C 0.249 176.929 176.600 0.134 0.000 1.041 167 K CA 0.586 56.924 56.287 0.085 0.000 0.970 167 K CB 0.115 32.609 32.500 -0.010 0.000 0.773 167 K HN 0.186 nan 8.250 nan 0.000 0.479 168 c N 2.393 121.081 118.600 0.147 0.000 3.025 168 c HA 0.124 4.694 4.570 0.000 0.000 0.547 168 c C 1.311 175.505 174.090 0.173 0.000 1.058 168 c CA -0.907 55.492 56.329 0.118 0.000 1.164 168 c CB -2.275 40.269 42.510 0.057 0.000 1.405 168 c HN 0.345 nan 8.230 nan 0.000 0.610 169 Y N 1.814 122.081 120.300 -0.055 0.000 2.089 169 Y HA 0.074 4.624 4.550 0.000 0.000 0.282 169 Y C 1.924 177.757 175.900 -0.111 0.000 1.139 169 Y CA 1.760 59.814 58.100 -0.077 0.000 1.123 169 Y CB -0.769 37.653 38.460 -0.064 0.000 0.980 169 Y HN 0.529 nan 8.280 nan 0.000 0.493 170 G N -2.780 106.075 108.800 0.091 0.000 3.042 170 G HA2 0.385 4.345 3.960 0.000 0.000 0.278 170 G HA3 0.385 4.345 3.960 0.000 0.000 0.278 170 G C -2.124 172.770 174.900 -0.009 0.000 1.371 170 G CA -1.218 43.873 45.100 -0.015 0.000 1.009 170 G HN -0.175 nan 8.290 nan 0.000 0.523 171 P HA -0.198 nan 4.420 nan 0.000 0.216 171 P C 2.250 179.548 177.300 -0.003 0.000 1.157 171 P CA 2.241 65.335 63.100 -0.010 0.000 0.880 171 P CB 0.226 31.920 31.700 -0.009 0.000 0.791 172 S N -1.104 114.592 115.700 -0.005 0.000 2.351 172 S HA -0.223 4.247 4.470 0.000 0.000 0.220 172 S C 2.009 176.604 174.600 -0.008 0.000 1.035 172 S CA 1.760 59.955 58.200 -0.007 0.000 1.031 172 S CB -1.189 62.004 63.200 -0.011 0.000 0.928 172 S HN 0.088 nan 8.310 nan 0.000 0.433 173 A N 0.327 123.142 122.820 -0.009 0.000 1.933 173 A HA -0.060 4.260 4.320 0.000 0.000 0.218 173 A C 2.375 179.961 177.584 0.003 0.000 1.175 173 A CA 2.295 54.325 52.037 -0.012 0.000 0.628 173 A CB -1.540 17.449 19.000 -0.019 0.000 0.814 173 A HN 0.620 nan 8.150 nan 0.000 0.444 174 T N -0.010 114.552 114.554 0.012 0.000 2.708 174 T HA -0.116 4.234 4.350 0.000 0.000 0.266 174 T C 2.240 176.946 174.700 0.009 0.000 1.037 174 T CA 1.695 63.803 62.100 0.015 0.000 1.146 174 T CB -0.363 68.513 68.868 0.013 0.000 0.865 174 T HN 0.469 nan 8.240 nan 0.000 0.435 175 S N 0.642 116.345 115.700 0.005 0.000 2.383 175 S HA -0.133 4.337 4.470 0.000 0.000 0.229 175 S C 2.072 176.673 174.600 0.001 0.000 1.030 175 S CA 1.169 59.371 58.200 0.003 0.000 1.002 175 S CB -0.210 62.991 63.200 0.001 0.000 0.829 175 S HN 0.567 nan 8.310 nan 0.000 0.467 176 E N 0.221 120.420 120.200 -0.002 0.000 2.060 176 E HA -0.048 4.302 4.350 0.000 0.000 0.189 176 E C 1.508 178.107 176.600 -0.002 0.000 0.974 176 E CA 0.659 57.056 56.400 -0.005 0.000 0.808 176 E CB 0.151 29.845 29.700 -0.011 0.000 0.768 176 E HN 0.175 nan 8.360 nan 0.000 0.453 177 K N -0.492 119.909 120.400 0.001 0.000 2.308 177 K HA 0.123 4.443 4.320 0.000 0.000 0.197 177 K C 0.670 177.280 176.600 0.018 0.000 1.049 177 K CA 0.267 56.558 56.287 0.007 0.000 0.991 177 K CB 0.672 33.176 32.500 0.007 0.000 0.836 177 K HN 0.096 nan 8.250 nan 0.000 0.500 178 c N 3.441 122.053 118.600 0.019 0.000 3.276 178 c HA 0.242 4.812 4.570 0.000 0.000 0.226 178 c C -1.349 172.752 174.090 0.019 0.000 1.502 178 c CA -1.265 55.080 56.329 0.026 0.000 1.488 178 c CB 0.579 43.108 42.510 0.033 0.000 2.014 178 c HN 0.210 nan 8.230 nan 0.000 0.492 179 P HA -0.157 nan 4.420 nan 0.000 0.217 179 P C 1.531 178.838 177.300 0.011 0.000 1.148 179 P CA 1.996 65.102 63.100 0.010 0.000 0.834 179 P CB 0.214 31.917 31.700 0.006 0.000 0.783 180 G N -0.736 108.073 108.800 0.015 0.000 2.534 180 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 180 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 180 G C 1.262 176.173 174.900 0.018 0.000 1.128 180 G CA 0.333 45.442 45.100 0.016 0.000 0.784 180 G HN 0.368 nan 8.290 nan 0.000 0.542 181 N N -0.040 118.673 118.700 0.021 0.000 2.282 181 N HA 0.306 5.046 4.740 0.000 0.000 0.185 181 N C 0.948 176.469 175.510 0.019 0.000 1.099 181 N CA -0.055 53.009 53.050 0.023 0.000 0.878 181 N CB 0.532 39.036 38.487 0.029 0.000 0.993 181 N HN 0.240 nan 8.380 nan 0.000 0.481 182 A N 0.945 123.774 122.820 0.015 0.000 2.548 182 A HA -0.003 4.317 4.320 0.000 0.000 0.247 182 A C 1.254 178.847 177.584 0.015 0.000 1.067 182 A CA -0.131 51.914 52.037 0.013 0.000 0.757 182 A CB 0.077 19.083 19.000 0.010 0.000 0.996 182 A HN 0.287 nan 8.150 nan 0.000 0.504 183 L N 2.090 123.324 121.223 0.019 0.000 2.079 183 L HA -0.172 4.168 4.340 0.000 0.000 0.210 183 L C 2.589 179.470 176.870 0.018 0.000 1.081 183 L CA 2.557 57.411 54.840 0.024 0.000 0.752 183 L CB -0.377 41.704 42.059 0.036 0.000 0.896 183 L HN 0.882 nan 8.230 nan 0.000 0.433 184 E N -0.464 119.745 120.200 0.014 0.000 2.478 184 E HA -0.206 4.144 4.350 0.000 0.000 0.198 184 E C 1.149 177.752 176.600 0.005 0.000 1.046 184 E CA 0.880 57.285 56.400 0.009 0.000 0.870 184 E CB -0.238 29.467 29.700 0.007 0.000 0.818 184 E HN 0.527 nan 8.360 nan 0.000 0.527 185 K N -0.132 120.272 120.400 0.007 0.000 2.414 185 K HA 0.229 4.549 4.320 0.000 0.000 0.204 185 K C 0.537 177.139 176.600 0.004 0.000 1.026 185 K CA 0.319 56.609 56.287 0.004 0.000 1.108 185 K CB 0.868 33.371 32.500 0.005 0.000 0.855 185 K HN 0.253 nan 8.250 nan 0.000 0.517 186 G N 1.040 109.844 108.800 0.006 0.000 2.157 186 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 186 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 186 G C 0.414 175.319 174.900 0.008 0.000 0.979 186 G CA -0.143 44.960 45.100 0.005 0.000 0.650 186 G HN 0.482 nan 8.290 nan 0.000 0.529 187 G N -0.851 107.956 108.800 0.012 0.000 2.588 187 G HA2 0.523 4.483 3.960 0.000 0.000 0.281 187 G HA3 0.523 4.483 3.960 0.000 0.000 0.281 187 G C 0.825 175.738 174.900 0.022 0.000 1.236 187 G CA 0.203 45.312 45.100 0.015 0.000 0.969 187 G HN 0.253 nan 8.290 nan 0.000 0.504 188 K N -0.646 119.769 120.400 0.026 0.000 2.366 188 K HA 0.231 4.551 4.320 0.000 0.000 0.198 188 K C 1.200 177.823 176.600 0.038 0.000 1.044 188 K CA 0.879 57.188 56.287 0.036 0.000 0.973 188 K CB -0.078 32.449 32.500 0.044 0.000 0.767 188 K HN 0.929 nan 8.250 nan 0.000 0.475 189 G N 0.478 109.295 108.800 0.029 0.000 2.525 189 G HA2 -0.204 3.756 3.960 0.000 0.000 0.685 189 G HA3 -0.204 3.756 3.960 0.000 0.000 0.685 189 G C -0.334 174.569 174.900 0.004 0.000 1.290 189 G CA -0.448 44.663 45.100 0.019 0.000 0.915 189 G HN 0.213 nan 8.290 nan 0.000 0.548 190 S N -0.987 114.705 115.700 -0.014 0.000 2.617 190 S HA 0.487 4.957 4.470 0.000 0.000 0.255 190 S C 1.843 176.408 174.600 -0.058 0.000 1.318 190 S CA 0.237 58.420 58.200 -0.028 0.000 0.978 190 S CB 0.662 63.837 63.200 -0.041 0.000 0.961 190 S HN 0.947 nan 8.310 nan 0.000 0.582 191 I N 0.729 121.253 120.570 -0.077 0.000 2.179 191 I HA -0.179 3.991 4.170 0.000 0.000 0.242 191 I C 2.733 178.747 176.117 -0.172 0.000 1.088 191 I CA 1.602 62.827 61.300 -0.125 0.000 1.357 191 I CB -0.956 36.942 38.000 -0.170 0.000 1.051 191 I HN 0.730 nan 8.210 nan 0.000 0.409 192 T N 0.087 114.500 114.554 -0.236 0.000 2.746 192 T HA -0.176 4.174 4.350 0.000 0.000 0.267 192 T C 1.726 176.254 174.700 -0.286 0.000 1.039 192 T CA 1.367 63.246 62.100 -0.368 0.000 1.142 192 T CB -0.256 68.252 68.868 -0.601 0.000 0.866 192 T HN 0.421 nan 8.240 nan 0.000 0.444 193 E N 0.965 121.049 120.200 -0.193 0.000 2.106 193 E HA -0.126 4.224 4.350 0.000 0.000 0.192 193 E C 2.500 179.059 176.600 -0.069 0.000 0.984 193 E CA 0.864 57.191 56.400 -0.120 0.000 0.806 193 E CB -0.100 29.566 29.700 -0.056 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.458 194 Q N 0.532 120.300 119.800 -0.054 0.000 2.123 194 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 194 Q C 2.400 178.389 176.000 -0.018 0.000 0.966 194 Q CA 0.662 56.458 55.803 -0.012 0.000 0.845 194 Q CB -0.066 28.671 28.738 -0.002 0.000 0.907 194 Q HN 0.306 nan 8.270 nan 0.000 0.439 195 L N 0.582 121.769 121.223 -0.060 0.000 2.042 195 L HA -0.202 4.138 4.340 0.000 0.000 0.210 195 L C 1.994 178.862 176.870 -0.004 0.000 1.076 195 L CA 1.134 55.951 54.840 -0.038 0.000 0.749 195 L CB -0.104 41.914 42.059 -0.069 0.000 0.893 195 L HN 0.254 nan 8.230 nan 0.000 0.432 196 L N -0.087 121.102 121.223 -0.056 0.000 2.201 196 L HA -0.184 4.156 4.340 0.000 0.000 0.212 196 L C 2.175 179.095 176.870 0.083 0.000 1.105 196 L CA 0.772 55.586 54.840 -0.043 0.000 0.775 196 L CB -0.663 41.297 42.059 -0.165 0.000 0.913 196 L HN 0.421 nan 8.230 nan 0.000 0.440 197 N N 0.219 118.948 118.700 0.049 0.000 2.250 197 N HA -0.055 4.685 4.740 0.000 0.000 0.181 197 N C 1.947 177.508 175.510 0.086 0.000 1.017 197 N CA 1.259 54.353 53.050 0.074 0.000 0.866 197 N CB -0.129 38.400 38.487 0.070 0.000 0.985 197 N HN 0.223 nan 8.380 nan 0.000 0.429 198 A N 1.105 123.973 122.820 0.081 0.000 1.948 198 A HA -0.140 4.180 4.320 0.000 0.000 0.220 198 A C 1.074 178.714 177.584 0.093 0.000 1.177 198 A CA 0.905 52.990 52.037 0.081 0.000 0.636 198 A CB -0.553 18.486 19.000 0.066 0.000 0.815 198 A HN 0.415 nan 8.150 nan 0.000 0.449 199 R N -1.583 119.003 120.500 0.143 0.000 3.188 199 R HA -0.179 4.161 4.340 0.000 0.000 0.247 199 R C 0.162 176.512 176.300 0.084 0.000 0.918 199 R CA 0.102 56.287 56.100 0.142 0.000 0.629 199 R CB -1.901 28.416 30.300 0.029 0.000 1.087 199 R HN 0.848 nan 8.270 nan 0.000 0.462 200 A N 0.850 123.741 122.820 0.119 0.000 2.406 200 A HA 0.095 4.415 4.320 0.000 0.000 0.243 200 A C 1.080 178.705 177.584 0.069 0.000 1.082 200 A CA 0.036 52.131 52.037 0.096 0.000 0.786 200 A CB 0.310 19.378 19.000 0.112 0.000 1.029 200 A HN 0.552 nan 8.150 nan 0.000 0.495 201 D N -0.238 120.188 120.400 0.044 0.000 2.117 201 D HA -0.042 4.598 4.640 0.000 0.000 0.197 201 D C 0.161 176.467 176.300 0.011 0.000 0.987 201 D CA 1.626 55.630 54.000 0.007 0.000 0.829 201 D CB -0.013 40.785 40.800 -0.003 0.000 0.961 201 D HN 0.214 nan 8.370 nan 0.000 0.460 202 V N 0.652 120.577 119.914 0.019 0.000 2.531 202 V HA 0.319 4.439 4.120 0.000 0.000 0.301 202 V C -0.385 175.731 176.094 0.037 0.000 1.034 202 V CA -0.469 61.837 62.300 0.011 0.000 0.865 202 V CB 2.204 34.002 31.823 -0.042 0.000 0.995 202 V HN -0.112 nan 8.190 nan 0.000 0.424 203 T N 6.611 121.191 114.554 0.043 0.000 2.965 203 T HA 0.662 5.012 4.350 0.000 0.000 0.306 203 T C -0.756 173.952 174.700 0.013 0.000 0.991 203 T CA -0.312 61.810 62.100 0.037 0.000 1.001 203 T CB 0.767 69.663 68.868 0.046 0.000 0.984 203 T HN 0.380 nan 8.240 nan 0.000 0.446 204 L N 2.605 123.858 121.223 0.050 0.000 2.410 204 L HA 0.930 5.270 4.340 0.000 0.000 0.270 204 L C 0.537 177.496 176.870 0.149 0.000 0.983 204 L CA -0.660 54.260 54.840 0.133 0.000 0.822 204 L CB 2.047 44.254 42.059 0.247 0.000 1.285 204 L HN 0.892 nan 8.230 nan 0.000 0.409 205 G N 1.205 110.107 108.800 0.169 0.000 2.336 205 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 205 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 205 G C -0.919 174.051 174.900 0.116 0.000 1.269 205 G CA -0.011 45.188 45.100 0.165 0.000 0.873 205 G HN 0.791 nan 8.290 nan 0.000 0.494 206 G N -1.981 106.871 108.800 0.087 0.000 2.641 206 G HA2 0.626 4.586 3.960 0.000 0.000 0.239 206 G HA3 0.626 4.586 3.960 0.000 0.000 0.239 206 G C 1.065 175.989 174.900 0.040 0.000 1.402 206 G CA 0.537 45.674 45.100 0.061 0.000 1.046 206 G HN 2.378 nan 8.290 nan 0.000 0.565 207 G N -1.998 106.842 108.800 0.067 0.000 2.248 207 G HA2 0.166 4.126 3.960 0.000 0.000 0.252 207 G HA3 0.166 4.126 3.960 0.000 0.000 0.252 207 G C 0.966 175.975 174.900 0.181 0.000 1.085 207 G CA 0.887 46.057 45.100 0.117 0.000 0.845 207 G HN 1.563 nan 8.290 nan 0.000 0.494 208 A N -0.325 122.544 122.820 0.082 0.000 2.066 208 A HA 0.199 4.519 4.320 0.000 0.000 0.218 208 A C 2.137 179.829 177.584 0.180 0.000 1.157 208 A CA 2.158 54.229 52.037 0.057 0.000 0.670 208 A CB -0.229 18.723 19.000 -0.079 0.000 0.804 208 A HN 0.686 nan 8.150 nan 0.000 0.453 209 K N -0.229 120.254 120.400 0.139 0.000 2.001 209 K HA -0.199 4.121 4.320 0.000 0.000 0.214 209 K C 1.861 178.538 176.600 0.128 0.000 1.050 209 K CA 2.173 58.528 56.287 0.114 0.000 0.934 209 K CB -0.535 32.019 32.500 0.090 0.000 0.718 209 K HN 0.385 nan 8.250 nan 0.000 0.443 210 T N 0.747 115.382 114.554 0.135 0.000 2.822 210 T HA -0.140 4.210 4.350 0.000 0.000 0.270 210 T C 1.384 176.066 174.700 -0.030 0.000 1.064 210 T CA 1.413 63.536 62.100 0.039 0.000 1.131 210 T CB -0.330 68.536 68.868 -0.003 0.000 0.858 210 T HN 0.203 nan 8.240 nan 0.000 0.483 211 F N 1.312 121.240 119.950 -0.037 0.000 2.494 211 F HA 0.129 4.656 4.527 0.000 0.000 0.298 211 F C 2.326 178.099 175.800 -0.044 0.000 1.106 211 F CA 0.263 58.226 58.000 -0.062 0.000 1.452 211 F CB -0.428 38.514 39.000 -0.097 0.000 1.085 211 F HN 0.150 nan 8.300 nan 0.000 0.569 212 A N -0.803 122.091 122.820 0.123 0.000 2.169 212 A HA -0.001 4.319 4.320 0.000 0.000 0.212 212 A C 1.028 178.634 177.584 0.037 0.000 1.153 212 A CA 0.126 52.204 52.037 0.069 0.000 0.756 212 A CB -0.468 18.565 19.000 0.055 0.000 0.813 212 A HN 0.273 nan 8.150 nan 0.000 0.471 213 E N 0.597 120.807 120.200 0.017 0.000 2.374 213 E HA 0.327 4.677 4.350 0.000 0.000 0.260 213 E C -0.054 176.548 176.600 0.004 0.000 1.101 213 E CA 0.251 56.651 56.400 0.001 0.000 0.907 213 E CB 0.632 30.320 29.700 -0.019 0.000 1.014 213 E HN 0.399 nan 8.360 nan 0.000 0.427 214 T N -1.732 112.829 114.554 0.011 0.000 2.823 214 T HA 0.604 4.954 4.350 0.000 0.000 0.279 214 T C -0.096 174.621 174.700 0.027 0.000 0.998 214 T CA -1.079 61.037 62.100 0.026 0.000 0.994 214 T CB 1.579 70.466 68.868 0.032 0.000 0.960 214 T HN 0.487 nan 8.240 nan 0.000 0.448 215 A N 2.524 125.374 122.820 0.049 0.000 2.498 215 A HA 0.438 4.758 4.320 0.000 0.000 0.239 215 A C 1.540 179.153 177.584 0.049 0.000 1.068 215 A CA 0.071 52.144 52.037 0.059 0.000 0.766 215 A CB -0.208 18.864 19.000 0.120 0.000 1.003 215 A HN 1.228 nan 8.150 nan 0.000 0.497 216 T N -1.080 113.496 114.554 0.036 0.000 3.107 216 T HA 0.539 4.889 4.350 0.000 0.000 0.249 216 T C 0.452 175.166 174.700 0.023 0.000 1.096 216 T CA 0.752 62.867 62.100 0.025 0.000 1.012 216 T CB -0.396 68.481 68.868 0.016 0.000 0.977 216 T HN 1.932 nan 8.240 nan 0.000 0.527 217 A N -0.732 122.108 122.820 0.034 0.000 2.438 217 A HA 0.773 5.093 4.320 0.000 0.000 0.301 217 A C 0.286 177.886 177.584 0.027 0.000 1.101 217 A CA -0.219 51.830 52.037 0.020 0.000 0.621 217 A CB 0.404 19.412 19.000 0.013 0.000 1.350 217 A HN 1.560 nan 8.150 nan 0.000 0.496 218 G N -0.646 108.147 108.800 -0.011 0.000 2.760 218 G HA2 0.028 3.988 3.960 0.000 0.000 0.246 218 G HA3 0.028 3.988 3.960 0.000 0.000 0.246 218 G C 0.559 175.357 174.900 -0.170 0.000 1.359 218 G CA 1.020 46.089 45.100 -0.052 0.000 0.861 218 G HN 1.768 nan 8.290 nan 0.000 0.541 219 E N -0.928 119.024 120.200 -0.414 0.000 2.209 219 E HA -0.100 4.250 4.350 0.000 0.000 0.196 219 E C 0.950 177.081 176.600 -0.782 0.000 0.993 219 E CA 1.666 57.611 56.400 -0.758 0.000 0.819 219 E CB -0.068 28.831 29.700 -1.336 0.000 0.745 219 E HN 0.537 nan 8.360 nan 0.000 0.477 220 W N 1.927 123.235 121.300 0.012 0.000 3.015 220 W HA 0.246 4.906 4.660 0.000 0.000 0.429 220 W C 0.126 176.649 176.519 0.007 0.000 0.976 220 W CA -0.727 56.626 57.345 0.013 0.000 2.086 220 W CB -0.428 29.043 29.460 0.018 0.000 1.125 220 W HN 0.135 nan 8.180 nan 0.000 0.721 221 Q N 0.228 120.078 119.800 0.084 0.000 2.330 221 Q HA 0.298 4.638 4.340 0.000 0.000 0.279 221 Q C 1.423 177.460 176.000 0.063 0.000 1.024 221 Q CA 1.913 57.754 55.803 0.064 0.000 0.900 221 Q CB 0.647 29.394 28.738 0.014 0.000 1.221 221 Q HN 0.491 nan 8.270 nan 0.000 0.396 222 G N 3.228 112.065 108.800 0.061 0.000 2.241 222 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 222 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 222 G C -0.162 174.776 174.900 0.065 0.000 0.998 222 G CA 0.330 45.461 45.100 0.051 0.000 0.621 222 G HN 0.532 nan 8.290 nan 0.000 0.519 223 K N 1.689 122.148 120.400 0.098 0.000 2.098 223 K HA 0.604 4.924 4.320 0.000 0.000 0.258 223 K C 0.990 177.639 176.600 0.082 0.000 0.973 223 K CA 0.209 56.557 56.287 0.102 0.000 0.898 223 K CB 1.154 33.748 32.500 0.157 0.000 1.057 223 K HN 0.345 nan 8.250 nan 0.000 0.447 224 T N -0.865 113.725 114.554 0.061 0.000 2.802 224 T HA 0.094 4.444 4.350 0.000 0.000 0.305 224 T C 1.357 176.081 174.700 0.040 0.000 1.053 224 T CA -0.404 61.724 62.100 0.047 0.000 1.058 224 T CB 0.312 69.209 68.868 0.048 0.000 0.988 224 T HN 0.439 nan 8.240 nan 0.000 0.539 225 L N 0.070 121.306 121.223 0.021 0.000 2.275 225 L HA 0.013 4.353 4.340 0.000 0.000 0.215 225 L C 3.076 180.008 176.870 0.103 0.000 1.119 225 L CA 1.076 55.907 54.840 -0.016 0.000 0.790 225 L CB -0.555 41.395 42.059 -0.181 0.000 0.919 225 L HN 0.765 nan 8.230 nan 0.000 0.443 226 R N 0.734 121.328 120.500 0.157 0.000 2.066 226 R HA -0.158 4.182 4.340 0.000 0.000 0.232 226 R C 2.108 178.413 176.300 0.008 0.000 1.131 226 R CA 1.397 57.556 56.100 0.097 0.000 0.955 226 R CB -0.021 30.308 30.300 0.048 0.000 0.851 226 R HN 0.311 nan 8.270 nan 0.000 0.432 227 E N 0.105 120.316 120.200 0.019 0.000 2.118 227 E HA -0.287 4.063 4.350 0.000 0.000 0.195 227 E C 2.010 178.601 176.600 -0.015 0.000 0.992 227 E CA 1.476 57.886 56.400 0.017 0.000 0.804 227 E CB -0.033 29.696 29.700 0.048 0.000 0.741 227 E HN 0.458 nan 8.360 nan 0.000 0.458 228 Q N 0.597 120.354 119.800 -0.072 0.000 2.050 228 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 228 Q C 2.161 177.974 176.000 -0.312 0.000 0.980 228 Q CA 1.509 57.130 55.803 -0.304 0.000 0.840 228 Q CB -0.150 28.356 28.738 -0.387 0.000 0.898 228 Q HN 0.244 nan 8.270 nan 0.000 0.424 229 A N 0.732 123.441 122.820 -0.186 0.000 1.908 229 A HA -0.242 4.078 4.320 0.000 0.000 0.218 229 A C 2.067 179.671 177.584 0.033 0.000 1.181 229 A CA 1.600 53.553 52.037 -0.139 0.000 0.627 229 A CB -0.566 18.268 19.000 -0.277 0.000 0.818 229 A HN 0.482 nan 8.150 nan 0.000 0.445 230 Q N -0.414 119.380 119.800 -0.010 0.000 2.020 230 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 230 Q C 2.407 178.430 176.000 0.038 0.000 0.982 230 Q CA 1.749 57.565 55.803 0.023 0.000 0.838 230 Q CB -0.947 27.797 28.738 0.009 0.000 0.899 230 Q HN 0.655 nan 8.270 nan 0.000 0.423 231 A N 1.235 124.071 122.820 0.026 0.000 2.019 231 A HA -0.145 4.175 4.320 0.000 0.000 0.219 231 A C 1.815 179.448 177.584 0.083 0.000 1.164 231 A CA 1.012 53.098 52.037 0.082 0.000 0.644 231 A CB -0.306 18.797 19.000 0.171 0.000 0.805 231 A HN 0.232 nan 8.150 nan 0.000 0.449 232 R N -1.245 119.258 120.500 0.006 0.000 2.391 232 R HA 0.260 4.600 4.340 0.000 0.000 0.249 232 R C 1.056 177.355 176.300 -0.002 0.000 0.957 232 R CA 0.451 56.559 56.100 0.015 0.000 1.093 232 R CB -0.102 30.149 30.300 -0.081 0.000 1.156 232 R HN 0.621 nan 8.270 nan 0.000 0.526 233 G N 0.274 109.083 108.800 0.016 0.000 2.143 233 G HA2 -0.322 3.638 3.960 0.000 0.000 0.249 233 G HA3 -0.322 3.638 3.960 0.000 0.000 0.249 233 G C -0.199 174.653 174.900 -0.081 0.000 0.981 233 G CA -0.224 44.852 45.100 -0.039 0.000 0.665 233 G HN 0.314 nan 8.290 nan 0.000 0.528 234 Y N 1.021 121.286 120.300 -0.059 0.000 2.336 234 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 234 Y C 1.223 177.082 175.900 -0.067 0.000 1.211 234 Y CA 0.442 58.502 58.100 -0.067 0.000 1.346 234 Y CB 0.770 39.178 38.460 -0.086 0.000 1.271 234 Y HN 0.431 nan 8.280 nan 0.000 0.538 235 Q N 2.743 122.601 119.800 0.097 0.000 2.372 235 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 235 Q C -1.862 174.142 176.000 0.006 0.000 0.993 235 Q CA -0.914 54.906 55.803 0.029 0.000 0.854 235 Q CB 1.073 29.812 28.738 0.001 0.000 1.231 235 Q HN 0.460 nan 8.270 nan 0.000 0.462 236 L N 3.577 124.775 121.223 -0.041 0.000 2.275 236 L HA 0.474 4.814 4.340 0.000 0.000 0.288 236 L C -0.187 176.609 176.870 -0.123 0.000 1.046 236 L CA -0.546 54.220 54.840 -0.123 0.000 0.805 236 L CB 1.697 43.651 42.059 -0.175 0.000 1.193 236 L HN 0.645 nan 8.230 nan 0.000 0.426 237 V N -0.166 119.645 119.914 -0.171 0.000 2.864 237 V HA 0.849 4.969 4.120 0.000 0.000 0.314 237 V C 0.289 176.229 176.094 -0.256 0.000 1.073 237 V CA -0.014 62.213 62.300 -0.122 0.000 0.956 237 V CB 1.796 33.611 31.823 -0.012 0.000 1.023 237 V HN 0.778 nan 8.190 nan 0.000 0.435 238 S N -0.260 115.375 115.700 -0.108 0.000 2.733 238 S HA 0.329 4.799 4.470 0.000 0.000 0.247 238 S C -0.008 174.721 174.600 0.215 0.000 1.043 238 S CA 0.292 58.426 58.200 -0.109 0.000 1.066 238 S CB -0.184 62.961 63.200 -0.090 0.000 1.045 238 S HN 1.143 nan 8.310 nan 0.000 0.586 239 D N -0.129 120.455 120.400 0.306 0.000 2.626 239 D HA 0.667 5.307 4.640 0.000 0.000 0.278 239 D C 0.997 177.400 176.300 0.170 0.000 1.211 239 D CA -0.261 53.898 54.000 0.265 0.000 0.903 239 D CB 0.949 41.815 40.800 0.110 0.000 1.408 239 D HN -0.011 nan 8.370 nan 0.000 0.454 240 A N 0.268 123.092 122.820 0.007 0.000 1.908 240 A HA 0.098 4.418 4.320 0.000 0.000 0.218 240 A C 2.119 179.699 177.584 -0.007 0.000 1.181 240 A CA 2.998 54.999 52.037 -0.060 0.000 0.627 240 A CB -1.301 17.647 19.000 -0.088 0.000 0.818 240 A HN 0.775 nan 8.150 nan 0.000 0.445 241 A N 0.400 123.226 122.820 0.010 0.000 1.845 241 A HA -0.122 4.198 4.320 0.000 0.000 0.215 241 A C 2.563 180.161 177.584 0.024 0.000 1.195 241 A CA 2.675 54.718 52.037 0.011 0.000 0.616 241 A CB -1.219 17.787 19.000 0.011 0.000 0.832 241 A HN 1.055 nan 8.150 nan 0.000 0.443 242 S N -0.129 115.597 115.700 0.043 0.000 2.370 242 S HA -0.196 4.274 4.470 0.000 0.000 0.226 242 S C 1.877 176.510 174.600 0.055 0.000 1.033 242 S CA 1.604 59.830 58.200 0.043 0.000 1.011 242 S CB -0.773 62.453 63.200 0.044 0.000 0.852 242 S HN 0.518 nan 8.310 nan 0.000 0.457 243 L N 3.034 124.317 121.223 0.100 0.000 2.017 243 L HA -0.039 4.301 4.340 0.000 0.000 0.208 243 L C 2.285 179.175 176.870 0.034 0.000 1.073 243 L CA 2.159 57.061 54.840 0.104 0.000 0.745 243 L CB -1.265 40.887 42.059 0.155 0.000 0.894 243 L HN 0.489 nan 8.230 nan 0.000 0.432 244 N N -1.044 117.662 118.700 0.010 0.000 2.223 244 N HA -0.185 4.555 4.740 0.000 0.000 0.185 244 N C 1.599 177.107 175.510 -0.004 0.000 1.016 244 N CA 1.420 54.465 53.050 -0.008 0.000 0.863 244 N CB 0.081 38.559 38.487 -0.015 0.000 0.983 244 N HN 0.452 nan 8.380 nan 0.000 0.429 245 S N 0.153 115.855 115.700 0.004 0.000 2.447 245 S HA 0.015 4.485 4.470 0.000 0.000 0.233 245 S C 0.777 175.376 174.600 -0.001 0.000 1.006 245 S CA -0.010 58.191 58.200 0.001 0.000 0.957 245 S CB 0.105 63.308 63.200 0.004 0.000 0.773 245 S HN 0.134 nan 8.310 nan 0.000 0.507 246 V N 3.295 123.210 119.914 0.001 0.000 2.617 246 V HA -0.003 4.117 4.120 0.000 0.000 0.304 246 V C 1.584 177.671 176.094 -0.012 0.000 1.040 246 V CA 1.048 63.345 62.300 -0.004 0.000 1.149 246 V CB 0.640 32.462 31.823 -0.001 0.000 0.914 246 V HN 0.589 nan 8.190 nan 0.000 0.487 247 T N 0.616 115.162 114.554 -0.013 0.000 2.990 247 T HA 0.245 4.595 4.350 0.000 0.000 0.249 247 T C 0.280 174.968 174.700 -0.020 0.000 1.039 247 T CA 0.267 62.358 62.100 -0.015 0.000 1.036 247 T CB 0.148 69.010 68.868 -0.010 0.000 0.994 247 T HN 0.843 nan 8.240 nan 0.000 0.489 248 E N 0.067 120.254 120.200 -0.022 0.000 2.412 248 E HA 0.696 5.046 4.350 0.000 0.000 0.279 248 E C -1.820 174.761 176.600 -0.032 0.000 0.984 248 E CA -1.624 54.761 56.400 -0.026 0.000 0.788 248 E CB 1.730 31.418 29.700 -0.021 0.000 1.277 248 E HN 0.208 nan 8.360 nan 0.000 0.455 249 A N 2.048 124.845 122.820 -0.038 0.000 2.437 249 A HA 0.744 5.064 4.320 0.000 0.000 0.293 249 A C -1.306 176.253 177.584 -0.042 0.000 1.038 249 A CA -0.403 51.609 52.037 -0.042 0.000 0.708 249 A CB 0.782 19.754 19.000 -0.046 0.000 1.251 249 A HN 0.866 nan 8.150 nan 0.000 0.409 250 N N 0.509 119.179 118.700 -0.050 0.000 3.339 250 N HA 0.219 4.959 4.740 0.000 0.000 0.275 250 N C 0.219 175.685 175.510 -0.073 0.000 1.514 250 N CA -0.697 52.326 53.050 -0.045 0.000 0.879 250 N CB 0.315 38.783 38.487 -0.030 0.000 1.557 250 N HN 0.144 nan 8.380 nan 0.000 0.524 251 Q N -0.514 119.250 119.800 -0.060 0.000 2.181 251 Q HA -0.112 4.228 4.340 0.000 0.000 0.205 251 Q C 1.067 177.003 176.000 -0.107 0.000 0.980 251 Q CA 1.825 57.579 55.803 -0.083 0.000 0.862 251 Q CB -0.367 28.344 28.738 -0.044 0.000 0.905 251 Q HN 0.623 nan 8.270 nan 0.000 0.429 252 Q N 0.402 120.155 119.800 -0.078 0.000 2.083 252 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 252 Q C 0.368 176.307 176.000 -0.101 0.000 0.969 252 Q CA 1.117 56.876 55.803 -0.073 0.000 0.838 252 Q CB 0.308 29.020 28.738 -0.043 0.000 0.900 252 Q HN 0.063 nan 8.270 nan 0.000 0.436 253 K N 0.790 121.128 120.400 -0.103 0.000 2.842 253 K HA 0.250 4.570 4.320 0.000 0.000 0.176 253 K C -2.655 173.867 176.600 -0.130 0.000 1.080 253 K CA -1.732 54.490 56.287 -0.109 0.000 0.954 253 K CB 1.556 34.020 32.500 -0.060 0.000 1.203 253 K HN 0.051 nan 8.250 nan 0.000 0.611 254 P HA -0.047 nan 4.420 nan 0.000 0.268 254 P C -0.747 176.528 177.300 -0.041 0.000 1.205 254 P CA -0.513 62.458 63.100 -0.215 0.000 0.771 254 P CB 0.920 32.296 31.700 -0.541 0.000 0.858 255 L N 4.590 125.834 121.223 0.035 0.000 2.289 255 L HA 0.488 4.828 4.340 0.000 0.000 0.285 255 L C -0.881 176.047 176.870 0.097 0.000 1.049 255 L CA -0.597 54.279 54.840 0.060 0.000 0.804 255 L CB 0.750 42.817 42.059 0.014 0.000 1.195 255 L HN 0.201 nan 8.230 nan 0.000 0.428 256 L N 5.420 126.666 121.223 0.039 0.000 2.427 256 L HA 0.749 5.089 4.340 0.000 0.000 0.264 256 L C -0.246 176.466 176.870 -0.265 0.000 0.989 256 L CA -0.071 54.708 54.840 -0.101 0.000 0.865 256 L CB 1.305 43.240 42.059 -0.206 0.000 1.209 256 L HN 0.665 nan 8.230 nan 0.000 0.430 257 G N 5.787 114.392 108.800 -0.326 0.000 2.347 257 G HA2 0.564 4.524 3.960 0.000 0.000 0.314 257 G HA3 0.564 4.524 3.960 0.000 0.000 0.314 257 G C -0.982 173.332 174.900 -0.976 0.000 1.126 257 G CA -0.439 44.223 45.100 -0.730 0.000 0.929 257 G HN 0.540 nan 8.290 nan 0.000 0.441 258 L N 3.087 123.726 121.223 -0.973 0.000 2.337 258 L HA 0.337 4.677 4.340 0.000 0.000 0.269 258 L C -0.121 176.380 176.870 -0.616 0.000 1.018 258 L CA -0.672 53.766 54.840 -0.671 0.000 0.876 258 L CB 0.969 42.698 42.059 -0.550 0.000 1.236 258 L HN 0.526 nan 8.230 nan 0.000 0.436 259 F N 1.535 121.440 119.950 -0.074 0.000 2.727 259 F HA 0.484 5.011 4.527 0.000 0.000 0.302 259 F C 1.079 176.858 175.800 -0.034 0.000 1.097 259 F CA -0.328 57.642 58.000 -0.051 0.000 1.330 259 F CB 0.320 39.293 39.000 -0.044 0.000 1.084 259 F HN 0.450 nan 8.300 nan 0.000 0.578 260 A N -0.568 122.300 122.820 0.080 0.000 2.605 260 A HA 0.357 4.677 4.320 0.000 0.000 0.294 260 A C 0.128 177.733 177.584 0.034 0.000 1.062 260 A CA -0.535 51.539 52.037 0.063 0.000 0.682 260 A CB 0.222 19.271 19.000 0.081 0.000 1.278 260 A HN 0.026 nan 8.150 nan 0.000 0.410 261 D N 0.511 120.932 120.400 0.036 0.000 2.104 261 D HA 0.119 4.759 4.640 0.000 0.000 0.194 261 D C 1.174 177.512 176.300 0.063 0.000 0.994 261 D CA 3.075 57.100 54.000 0.041 0.000 0.830 261 D CB 0.107 40.929 40.800 0.037 0.000 0.959 261 D HN 0.775 nan 8.370 nan 0.000 0.452 262 G N -1.216 107.622 108.800 0.064 0.000 3.407 262 G HA2 0.210 4.170 3.960 0.000 0.000 0.187 262 G HA3 0.210 4.170 3.960 0.000 0.000 0.187 262 G C -0.353 174.594 174.900 0.077 0.000 1.262 262 G CA -0.513 44.635 45.100 0.081 0.000 0.808 262 G HN 0.064 nan 8.290 nan 0.000 0.687 263 N N 0.580 119.324 118.700 0.073 0.000 2.453 263 N HA 0.214 4.954 4.740 0.000 0.000 0.253 263 N C 0.198 175.743 175.510 0.058 0.000 1.252 263 N CA 0.190 53.279 53.050 0.066 0.000 0.917 263 N CB 0.805 39.329 38.487 0.061 0.000 1.117 263 N HN 0.262 nan 8.380 nan 0.000 0.442 264 M N 1.857 121.491 119.600 0.055 0.000 2.228 264 M HA 0.187 4.667 4.480 0.000 0.000 0.326 264 M C -1.746 174.570 176.300 0.027 0.000 1.122 264 M CA -1.287 54.041 55.300 0.048 0.000 1.161 264 M CB 0.273 32.901 32.600 0.046 0.000 1.437 264 M HN 0.290 nan 8.290 nan 0.000 0.465 265 P HA 0.073 nan 4.420 nan 0.000 0.264 265 P C -0.672 176.630 177.300 0.002 0.000 1.193 265 P CA -0.292 62.817 63.100 0.016 0.000 0.763 265 P CB 0.028 31.738 31.700 0.017 0.000 0.810 266 V N 1.947 121.864 119.914 0.006 0.000 3.051 266 V HA 0.166 4.286 4.120 0.000 0.000 0.306 266 V C 1.909 178.002 176.094 -0.002 0.000 1.083 266 V CA -0.288 62.005 62.300 -0.012 0.000 1.104 266 V CB 0.382 32.205 31.823 -0.000 0.000 1.027 266 V HN 0.577 nan 8.190 nan 0.000 0.483 267 R N 1.360 121.823 120.500 -0.060 0.000 2.073 267 R HA 0.040 4.380 4.340 0.000 0.000 0.229 267 R C -0.084 176.347 176.300 0.219 0.000 1.120 267 R CA 1.039 57.111 56.100 -0.047 0.000 0.967 267 R CB 0.151 30.258 30.300 -0.321 0.000 0.862 267 R HN 0.761 nan 8.270 nan 0.000 0.436 268 W N 0.346 121.638 121.300 -0.014 0.000 2.781 268 W HA 0.460 5.120 4.660 0.000 0.000 0.345 268 W C -0.683 175.824 176.519 -0.022 0.000 1.085 268 W CA -1.018 56.318 57.345 -0.015 0.000 1.198 268 W CB 0.608 30.053 29.460 -0.025 0.000 1.423 268 W HN -0.099 nan 8.180 nan 0.000 0.532 269 L N 1.698 123.042 121.223 0.201 0.000 2.334 269 L HA 0.985 5.325 4.340 0.000 0.000 0.272 269 L C 0.560 177.466 176.870 0.061 0.000 1.020 269 L CA -0.654 54.245 54.840 0.099 0.000 0.812 269 L CB 1.717 43.812 42.059 0.059 0.000 1.264 269 L HN 0.550 nan 8.230 nan 0.000 0.439 270 G N 1.446 110.271 108.800 0.040 0.000 2.519 270 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 270 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 270 G C -3.179 171.729 174.900 0.014 0.000 1.507 270 G CA -0.577 44.535 45.100 0.019 0.000 0.806 270 G HN 0.304 nan 8.290 nan 0.000 0.523 271 P HA 0.266 nan 4.420 nan 0.000 0.274 271 P C -0.391 176.910 177.300 0.001 0.000 1.237 271 P CA -0.344 62.761 63.100 0.009 0.000 0.793 271 P CB 1.568 33.276 31.700 0.014 0.000 0.977 272 K N 1.124 121.520 120.400 -0.008 0.000 2.258 272 K HA 0.387 4.707 4.320 0.000 0.000 0.264 272 K C 0.101 176.694 176.600 -0.012 0.000 1.007 272 K CA -0.548 55.721 56.287 -0.032 0.000 0.941 272 K CB 0.362 32.840 32.500 -0.036 0.000 0.966 272 K HN 0.554 nan 8.250 nan 0.000 0.480 273 A N 1.985 124.787 122.820 -0.031 0.000 2.425 273 A HA 0.265 4.585 4.320 0.000 0.000 0.242 273 A C 0.004 177.619 177.584 0.052 0.000 1.077 273 A CA 0.132 52.194 52.037 0.040 0.000 0.781 273 A CB 0.151 19.212 19.000 0.102 0.000 1.020 273 A HN 0.866 nan 8.150 nan 0.000 0.494 274 T N -1.517 113.087 114.554 0.084 0.000 2.864 274 T HA 0.503 4.853 4.350 0.000 0.000 0.289 274 T C -0.522 174.261 174.700 0.139 0.000 1.082 274 T CA -0.518 61.644 62.100 0.104 0.000 1.009 274 T CB 0.704 69.627 68.868 0.092 0.000 1.234 274 T HN 0.647 nan 8.240 nan 0.000 0.526 275 Y N 1.580 121.898 120.300 0.031 0.000 2.569 275 Y HA 0.167 4.717 4.550 0.000 0.000 0.332 275 Y C 1.213 177.157 175.900 0.074 0.000 1.120 275 Y CA 0.766 58.863 58.100 -0.004 0.000 1.416 275 Y CB -0.629 37.772 38.460 -0.098 0.000 1.210 275 Y HN 0.998 nan 8.280 nan 0.000 0.528 276 H N 2.243 120.996 119.070 -0.529 0.000 2.820 276 H HA -0.219 4.337 4.556 0.000 0.000 0.295 276 H C 1.487 176.735 175.328 -0.132 0.000 1.187 276 H CA -0.032 55.784 56.048 -0.388 0.000 1.144 276 H CB -1.051 28.441 29.762 -0.451 0.000 1.354 276 H HN 1.021 nan 8.280 nan 0.000 0.395 277 G N 1.100 109.929 108.800 0.049 0.000 2.462 277 G HA2 -0.314 3.646 3.960 0.000 0.000 0.220 277 G HA3 -0.314 3.646 3.960 0.000 0.000 0.220 277 G C 1.616 176.539 174.900 0.038 0.000 1.121 277 G CA 0.964 46.098 45.100 0.057 0.000 0.758 277 G HN 0.702 nan 8.290 nan 0.000 0.559 278 N N 0.453 119.165 118.700 0.019 0.000 2.446 278 N HA 0.043 4.783 4.740 0.000 0.000 0.179 278 N C 1.894 177.395 175.510 -0.016 0.000 1.054 278 N CA 0.520 53.574 53.050 0.007 0.000 0.905 278 N CB -0.072 38.416 38.487 0.001 0.000 0.973 278 N HN 0.428 nan 8.380 nan 0.000 0.448 279 I N 0.392 120.939 120.570 -0.039 0.000 2.729 279 I HA -0.041 4.129 4.170 0.000 0.000 0.256 279 I C 1.351 177.454 176.117 -0.022 0.000 1.115 279 I CA 0.400 61.665 61.300 -0.059 0.000 1.446 279 I CB -0.020 37.892 38.000 -0.147 0.000 1.176 279 I HN -0.147 nan 8.210 nan 0.000 0.446 280 D N 1.590 121.994 120.400 0.006 0.000 2.096 280 D HA -0.022 4.618 4.640 0.000 0.000 0.207 280 D C 1.050 177.366 176.300 0.026 0.000 0.976 280 D CA 1.042 55.060 54.000 0.030 0.000 0.875 280 D CB -0.292 40.546 40.800 0.064 0.000 1.009 280 D HN 0.084 nan 8.370 nan 0.000 0.449 281 K N 1.100 121.520 120.400 0.033 0.000 2.188 281 K HA 0.146 4.466 4.320 0.000 0.000 0.246 281 K C -1.978 174.635 176.600 0.023 0.000 1.026 281 K CA -0.759 55.546 56.287 0.029 0.000 0.871 281 K CB -0.201 32.321 32.500 0.035 0.000 1.042 281 K HN 0.185 nan 8.250 nan 0.000 0.509 282 P HA 0.174 nan 4.420 nan 0.000 0.280 282 P C -1.318 175.997 177.300 0.025 0.000 1.272 282 P CA -0.545 62.566 63.100 0.019 0.000 0.819 282 P CB 0.916 32.626 31.700 0.016 0.000 1.122 283 A N 0.822 123.658 122.820 0.025 0.000 2.445 283 A HA 0.333 4.653 4.320 0.000 0.000 0.242 283 A C 0.152 177.761 177.584 0.041 0.000 1.075 283 A CA -0.236 51.823 52.037 0.037 0.000 0.777 283 A CB -0.250 18.772 19.000 0.037 0.000 1.013 283 A HN 0.345 nan 8.150 nan 0.000 0.493 284 V N 1.799 121.747 119.914 0.057 0.000 2.539 284 V HA 0.483 4.603 4.120 0.000 0.000 0.292 284 V C 0.369 176.515 176.094 0.086 0.000 1.045 284 V CA -0.193 62.139 62.300 0.053 0.000 0.945 284 V CB 1.692 33.540 31.823 0.042 0.000 0.993 284 V HN 0.929 nan 8.190 nan 0.000 0.464 285 T N 3.468 118.056 114.554 0.057 0.000 2.809 285 T HA 0.307 4.657 4.350 0.000 0.000 0.284 285 T C -0.127 174.574 174.700 0.001 0.000 0.992 285 T CA -0.303 61.845 62.100 0.079 0.000 0.957 285 T CB 0.779 69.659 68.868 0.021 0.000 0.942 285 T HN 0.756 nan 8.240 nan 0.000 0.439 286 c N 2.568 121.149 118.600 -0.032 0.000 2.689 286 c HA 0.630 5.200 4.570 0.000 0.000 0.409 286 c C 1.252 175.154 174.090 -0.313 0.000 1.293 286 c CA -0.341 55.860 56.329 -0.214 0.000 2.136 286 c CB 0.105 42.363 42.510 -0.420 0.000 2.719 286 c HN 0.875 nan 8.230 nan 0.000 0.644 287 T N 1.965 116.362 114.554 -0.262 0.000 2.909 287 T HA 0.478 4.828 4.350 0.000 0.000 0.299 287 T C -2.872 171.730 174.700 -0.163 0.000 1.073 287 T CA -1.115 60.848 62.100 -0.229 0.000 0.999 287 T CB 1.465 70.274 68.868 -0.099 0.000 1.098 287 T HN 0.373 nan 8.240 nan 0.000 0.477 288 P HA 0.132 nan 4.420 nan 0.000 0.265 288 P C -0.794 176.563 177.300 0.095 0.000 1.193 288 P CA -0.146 62.999 63.100 0.075 0.000 0.765 288 P CB 0.265 32.000 31.700 0.059 0.000 0.823 289 N N 4.857 123.650 118.700 0.154 0.000 2.420 289 N HA 0.101 4.841 4.740 0.000 0.000 0.262 289 N C -1.692 173.858 175.510 0.066 0.000 1.144 289 N CA -2.034 51.075 53.050 0.099 0.000 0.952 289 N CB 0.161 38.711 38.487 0.104 0.000 1.081 289 N HN 0.167 nan 8.380 nan 0.000 0.480 290 P HA -0.111 nan 4.420 nan 0.000 0.219 290 P C 0.737 178.055 177.300 0.029 0.000 1.146 290 P CA 1.050 64.169 63.100 0.032 0.000 0.808 290 P CB 0.314 32.028 31.700 0.023 0.000 0.779 291 Q N -1.136 118.683 119.800 0.031 0.000 2.435 291 Q HA -0.052 4.288 4.340 0.000 0.000 0.207 291 Q C 2.087 178.101 176.000 0.023 0.000 0.956 291 Q CA 0.503 56.321 55.803 0.026 0.000 0.917 291 Q CB -0.322 28.432 28.738 0.027 0.000 0.997 291 Q HN 0.350 nan 8.270 nan 0.000 0.497 292 R N 0.961 121.479 120.500 0.029 0.000 2.143 292 R HA -0.178 4.162 4.340 0.000 0.000 0.239 292 R C 0.089 176.391 176.300 0.003 0.000 1.126 292 R CA 1.446 57.558 56.100 0.020 0.000 0.927 292 R CB 0.131 30.453 30.300 0.037 0.000 0.860 292 R HN 0.271 nan 8.270 nan 0.000 0.433 293 N N -1.639 117.064 118.700 0.005 0.000 5.219 293 N HA -0.151 4.589 4.740 0.000 0.000 0.370 293 N C -1.042 174.457 175.510 -0.018 0.000 1.619 293 N CA 0.871 53.919 53.050 -0.004 0.000 2.632 293 N CB -0.766 37.718 38.487 -0.004 0.000 0.520 293 N HN 0.383 nan 8.380 nan 0.000 0.698 294 D N -0.247 120.143 120.400 -0.017 0.000 2.389 294 D HA 0.036 4.676 4.640 0.000 0.000 0.206 294 D C 1.442 177.722 176.300 -0.033 0.000 1.055 294 D CA 0.933 54.917 54.000 -0.025 0.000 0.856 294 D CB 0.175 40.966 40.800 -0.015 0.000 0.957 294 D HN 0.518 nan 8.370 nan 0.000 0.509 295 S N -0.352 115.333 115.700 -0.024 0.000 2.501 295 S HA 0.057 4.527 4.470 0.000 0.000 0.220 295 S C 0.853 175.432 174.600 -0.035 0.000 0.997 295 S CA -0.189 58.001 58.200 -0.017 0.000 0.919 295 S CB 0.308 63.510 63.200 0.003 0.000 0.778 295 S HN -0.146 nan 8.310 nan 0.000 0.523 296 V N 5.242 125.120 119.914 -0.060 0.000 2.350 296 V HA 0.419 4.539 4.120 0.000 0.000 0.276 296 V C -2.234 173.736 176.094 -0.207 0.000 1.028 296 V CA -2.226 60.006 62.300 -0.112 0.000 0.860 296 V CB 1.112 32.900 31.823 -0.059 0.000 0.990 296 V HN 0.307 nan 8.190 nan 0.000 0.453 297 P HA 0.114 nan 4.420 nan 0.000 0.268 297 P C 0.070 177.189 177.300 -0.301 0.000 1.205 297 P CA 0.138 62.996 63.100 -0.402 0.000 0.771 297 P CB 0.673 31.958 31.700 -0.693 0.000 0.858 298 T N 0.104 114.536 114.554 -0.202 0.000 2.874 298 T HA 0.125 4.475 4.350 0.000 0.000 0.281 298 T C 1.264 175.872 174.700 -0.152 0.000 0.994 298 T CA -0.784 61.226 62.100 -0.150 0.000 1.015 298 T CB 0.537 69.340 68.868 -0.108 0.000 1.028 298 T HN 0.162 nan 8.240 nan 0.000 0.523 299 L N 1.651 122.798 121.223 -0.126 0.000 2.079 299 L HA 0.065 4.405 4.340 0.000 0.000 0.210 299 L C 2.734 179.538 176.870 -0.110 0.000 1.081 299 L CA 2.373 57.145 54.840 -0.113 0.000 0.752 299 L CB -1.572 40.423 42.059 -0.107 0.000 0.896 299 L HN 0.950 nan 8.230 nan 0.000 0.433 300 A N -1.278 121.479 122.820 -0.105 0.000 1.902 300 A HA -0.253 4.067 4.320 0.000 0.000 0.217 300 A C 2.171 179.699 177.584 -0.095 0.000 1.181 300 A CA 1.803 53.784 52.037 -0.093 0.000 0.623 300 A CB -0.517 18.436 19.000 -0.079 0.000 0.818 300 A HN 0.649 nan 8.150 nan 0.000 0.443 301 Q N -0.935 118.802 119.800 -0.106 0.000 2.079 301 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 301 Q C 2.194 178.121 176.000 -0.122 0.000 0.974 301 Q CA 1.556 57.293 55.803 -0.111 0.000 0.840 301 Q CB -0.275 28.387 28.738 -0.127 0.000 0.898 301 Q HN 0.695 nan 8.270 nan 0.000 0.430 302 M N -0.134 119.383 119.600 -0.139 0.000 2.229 302 M HA -0.126 4.354 4.480 0.000 0.000 0.264 302 M C 2.012 178.250 176.300 -0.104 0.000 1.063 302 M CA 1.210 56.440 55.300 -0.117 0.000 1.114 302 M CB -0.277 32.259 32.600 -0.106 0.000 1.387 302 M HN 0.179 nan 8.290 nan 0.000 0.420 303 T N 0.082 114.570 114.554 -0.110 0.000 2.777 303 T HA -0.133 4.217 4.350 0.000 0.000 0.266 303 T C 1.422 176.034 174.700 -0.148 0.000 1.040 303 T CA 1.260 63.287 62.100 -0.122 0.000 1.141 303 T CB -0.270 68.534 68.868 -0.106 0.000 0.868 303 T HN 0.312 nan 8.240 nan 0.000 0.444 304 D N 0.610 120.935 120.400 -0.124 0.000 2.117 304 D HA -0.044 4.596 4.640 0.000 0.000 0.198 304 D C 2.239 178.452 176.300 -0.146 0.000 0.982 304 D CA 1.016 54.940 54.000 -0.127 0.000 0.828 304 D CB -0.123 40.628 40.800 -0.083 0.000 0.967 304 D HN 0.141 nan 8.370 nan 0.000 0.464 305 K N 1.165 121.491 120.400 -0.123 0.000 2.026 305 K HA -0.034 4.286 4.320 0.000 0.000 0.208 305 K C 1.843 178.350 176.600 -0.154 0.000 1.048 305 K CA 1.473 57.693 56.287 -0.113 0.000 0.929 305 K CB -0.634 31.819 32.500 -0.079 0.000 0.713 305 K HN 0.005 nan 8.250 nan 0.000 0.439 306 A N 0.800 123.517 122.820 -0.171 0.000 1.883 306 A HA -0.157 4.163 4.320 0.000 0.000 0.217 306 A C 2.304 179.656 177.584 -0.386 0.000 1.186 306 A CA 1.949 53.850 52.037 -0.227 0.000 0.624 306 A CB -0.797 18.084 19.000 -0.198 0.000 0.822 306 A HN 0.353 nan 8.150 nan 0.000 0.444 307 I N -0.479 119.830 120.570 -0.437 0.000 2.208 307 I HA -0.293 3.877 4.170 0.000 0.000 0.245 307 I C 2.620 178.418 176.117 -0.532 0.000 1.097 307 I CA 1.863 62.764 61.300 -0.665 0.000 1.363 307 I CB -0.439 37.153 38.000 -0.680 0.000 1.051 307 I HN 0.611 nan 8.210 nan 0.000 0.413 308 E N 1.715 121.726 120.200 -0.316 0.000 2.033 308 E HA -0.251 4.099 4.350 0.000 0.000 0.199 308 E C 2.340 178.837 176.600 -0.172 0.000 1.011 308 E CA 1.649 57.938 56.400 -0.185 0.000 0.815 308 E CB -0.160 29.471 29.700 -0.115 0.000 0.755 308 E HN 0.477 nan 8.360 nan 0.000 0.451 309 L N 0.488 121.599 121.223 -0.186 0.000 2.093 309 L HA -0.152 4.188 4.340 0.000 0.000 0.208 309 L C 2.676 179.435 176.870 -0.186 0.000 1.085 309 L CA 0.684 55.435 54.840 -0.148 0.000 0.755 309 L CB -0.308 41.677 42.059 -0.123 0.000 0.904 309 L HN 0.229 nan 8.230 nan 0.000 0.435 310 L N -0.509 120.501 121.223 -0.355 0.000 2.179 310 L HA -0.105 4.235 4.340 0.000 0.000 0.208 310 L C 2.763 179.468 176.870 -0.275 0.000 1.096 310 L CA 1.100 55.667 54.840 -0.455 0.000 0.779 310 L CB -0.535 40.916 42.059 -1.014 0.000 0.922 310 L HN 0.334 nan 8.230 nan 0.000 0.443 311 S N -0.706 114.838 115.700 -0.259 0.000 2.469 311 S HA -0.163 4.307 4.470 0.000 0.000 0.238 311 S C 1.817 176.512 174.600 0.159 0.000 0.998 311 S CA 0.717 59.018 58.200 0.168 0.000 0.957 311 S CB -0.255 63.047 63.200 0.169 0.000 0.764 311 S HN 0.210 nan 8.310 nan 0.000 0.514 312 K N 2.058 122.492 120.400 0.057 0.000 2.209 312 K HA 0.101 4.421 4.320 0.000 0.000 0.204 312 K C 0.609 177.258 176.600 0.083 0.000 1.048 312 K CA 0.470 56.791 56.287 0.057 0.000 0.940 312 K CB -0.689 31.820 32.500 0.016 0.000 0.729 312 K HN 0.523 nan 8.250 nan 0.000 0.451 313 N N 0.991 119.759 118.700 0.114 0.000 2.416 313 N HA -0.030 4.710 4.740 0.000 0.000 0.265 313 N C 0.250 175.837 175.510 0.129 0.000 1.195 313 N CA 0.208 53.329 53.050 0.119 0.000 0.943 313 N CB 0.632 39.206 38.487 0.144 0.000 1.115 313 N HN 0.067 nan 8.380 nan 0.000 0.481 314 E N 2.354 122.607 120.200 0.088 0.000 2.118 314 E HA -0.238 4.112 4.350 0.000 0.000 0.195 314 E C 1.041 177.682 176.600 0.067 0.000 0.992 314 E CA 1.403 57.848 56.400 0.074 0.000 0.804 314 E CB 0.189 29.920 29.700 0.052 0.000 0.741 314 E HN 0.591 nan 8.360 nan 0.000 0.458 315 K N -0.762 119.678 120.400 0.066 0.000 2.097 315 K HA 0.002 4.322 4.320 0.000 0.000 0.206 315 K C 0.814 177.444 176.600 0.050 0.000 1.049 315 K CA 0.756 57.075 56.287 0.052 0.000 0.933 315 K CB 0.189 32.720 32.500 0.052 0.000 0.717 315 K HN 0.231 nan 8.250 nan 0.000 0.442 316 G N -0.144 108.707 108.800 0.086 0.000 2.331 316 G HA2 0.166 4.126 3.960 0.000 0.000 0.402 316 G HA3 0.166 4.126 3.960 0.000 0.000 0.402 316 G C -1.563 173.428 174.900 0.151 0.000 1.275 316 G CA -0.630 44.495 45.100 0.041 0.000 1.003 316 G HN 0.186 nan 8.290 nan 0.000 0.500 317 F N -2.248 117.756 119.950 0.090 0.000 2.693 317 F HA 0.835 5.362 4.527 0.000 0.000 0.309 317 F C -1.444 174.440 175.800 0.140 0.000 1.129 317 F CA -2.199 55.860 58.000 0.098 0.000 0.948 317 F CB 1.365 40.394 39.000 0.048 0.000 1.315 317 F HN 0.951 nan 8.300 nan 0.000 0.447 318 F N 3.869 124.009 119.950 0.316 0.000 2.482 318 F HA 0.826 5.353 4.527 0.000 0.000 0.331 318 F C -1.941 174.031 175.800 0.287 0.000 1.115 318 F CA -1.208 56.923 58.000 0.218 0.000 0.955 318 F CB 1.701 40.769 39.000 0.113 0.000 1.136 318 F HN 0.744 nan 8.300 nan 0.000 0.452 319 L N 5.985 126.864 121.223 -0.573 0.000 2.436 319 L HA 0.509 4.849 4.340 0.000 0.000 0.268 319 L C -1.553 174.915 176.870 -0.671 0.000 0.974 319 L CA -0.257 54.329 54.840 -0.424 0.000 0.826 319 L CB 2.035 44.027 42.059 -0.112 0.000 1.291 319 L HN 0.775 nan 8.230 nan 0.000 0.406 320 Q N 3.452 123.021 119.800 -0.384 0.000 2.337 320 Q HA 0.788 5.128 4.340 0.000 0.000 0.266 320 Q C -1.994 173.961 176.000 -0.076 0.000 1.023 320 Q CA -0.768 54.920 55.803 -0.193 0.000 0.829 320 Q CB 2.193 30.978 28.738 0.079 0.000 1.306 320 Q HN 0.628 nan 8.270 nan 0.000 0.449 321 V N 3.568 123.436 119.914 -0.076 0.000 2.531 321 V HA 0.402 4.522 4.120 0.000 0.000 0.301 321 V C -0.889 175.178 176.094 -0.044 0.000 1.034 321 V CA -0.703 61.562 62.300 -0.058 0.000 0.865 321 V CB 1.715 33.486 31.823 -0.086 0.000 0.995 321 V HN 0.833 nan 8.190 nan 0.000 0.424 322 E N 3.133 123.324 120.200 -0.015 0.000 2.176 322 E HA 0.602 4.952 4.350 0.000 0.000 0.267 322 E C -0.001 176.581 176.600 -0.030 0.000 0.893 322 E CA -0.654 55.740 56.400 -0.009 0.000 0.761 322 E CB 1.947 31.677 29.700 0.049 0.000 1.133 322 E HN 0.834 nan 8.360 nan 0.000 0.409 323 G N 3.142 111.906 108.800 -0.059 0.000 2.857 323 G HA2 0.385 4.345 3.960 0.000 0.000 0.326 323 G HA3 0.385 4.345 3.960 0.000 0.000 0.326 323 G C 0.607 175.478 174.900 -0.048 0.000 0.950 323 G CA 0.204 45.259 45.100 -0.076 0.000 1.400 323 G HN 0.586 nan 8.290 nan 0.000 0.473 324 A N 1.935 124.747 122.820 -0.014 0.000 1.930 324 A HA 0.036 4.356 4.320 0.000 0.000 0.217 324 A C 2.374 179.975 177.584 0.028 0.000 1.175 324 A CA 1.625 53.675 52.037 0.022 0.000 0.627 324 A CB -0.035 18.992 19.000 0.046 0.000 0.815 324 A HN 0.483 nan 8.150 nan 0.000 0.443 325 S N -0.257 115.444 115.700 0.000 0.000 2.607 325 S HA 0.131 4.601 4.470 0.000 0.000 0.224 325 S C 1.424 176.009 174.600 -0.024 0.000 0.969 325 S CA 0.194 58.396 58.200 0.003 0.000 0.927 325 S CB -0.439 62.754 63.200 -0.011 0.000 0.772 325 S HN 0.538 nan 8.310 nan 0.000 0.533 326 I N 1.430 121.971 120.570 -0.049 0.000 2.252 326 I HA -0.201 3.969 4.170 0.000 0.000 0.245 326 I C 2.378 178.453 176.117 -0.070 0.000 1.102 326 I CA 1.474 62.726 61.300 -0.079 0.000 1.385 326 I CB -0.255 37.686 38.000 -0.099 0.000 1.064 326 I HN 0.267 nan 8.210 nan 0.000 0.414 327 D N 1.011 121.405 120.400 -0.009 0.000 2.084 327 D HA -0.187 4.453 4.640 0.000 0.000 0.196 327 D C 2.164 178.551 176.300 0.144 0.000 0.985 327 D CA 1.454 55.493 54.000 0.064 0.000 0.826 327 D CB 0.102 41.034 40.800 0.221 0.000 0.978 327 D HN 0.106 nan 8.370 nan 0.000 0.456 328 K N -0.402 120.118 120.400 0.200 0.000 2.063 328 K HA -0.160 4.160 4.320 0.000 0.000 0.208 328 K C 2.240 178.922 176.600 0.136 0.000 1.048 328 K CA 1.071 57.499 56.287 0.235 0.000 0.928 328 K CB -0.096 32.486 32.500 0.138 0.000 0.713 328 K HN 0.290 nan 8.250 nan 0.000 0.442 329 Q N 0.642 120.460 119.800 0.029 0.000 2.311 329 Q HA -0.107 4.234 4.340 0.000 0.000 0.203 329 Q C 1.616 177.559 176.000 -0.094 0.000 0.954 329 Q CA 0.929 56.717 55.803 -0.025 0.000 0.885 329 Q CB -0.087 28.631 28.738 -0.034 0.000 0.963 329 Q HN 0.326 nan 8.270 nan 0.000 0.471 330 D N 0.174 120.474 120.400 -0.167 0.000 2.144 330 D HA -0.158 4.482 4.640 0.000 0.000 0.200 330 D C 1.665 177.818 176.300 -0.244 0.000 0.978 330 D CA 0.885 54.710 54.000 -0.293 0.000 0.833 330 D CB 0.223 40.505 40.800 -0.864 0.000 0.961 330 D HN 0.299 nan 8.370 nan 0.000 0.470 331 H N -0.004 119.032 119.070 -0.056 0.000 2.353 331 H HA 0.022 4.578 4.556 0.000 0.000 0.300 331 H C 1.570 176.887 175.328 -0.018 0.000 1.090 331 H CA 1.356 57.474 56.048 0.117 0.000 1.327 331 H CB -0.121 29.746 29.762 0.174 0.000 1.383 331 H HN 0.129 nan 8.280 nan 0.000 0.508 332 A N 0.510 123.359 122.820 0.049 0.000 2.261 332 A HA 0.373 4.693 4.320 0.000 0.000 0.208 332 A C 1.444 178.902 177.584 -0.209 0.000 1.223 332 A CA 0.711 52.720 52.037 -0.046 0.000 0.833 332 A CB -0.539 18.448 19.000 -0.023 0.000 0.830 332 A HN 0.433 nan 8.150 nan 0.000 0.483 333 A N 0.077 122.626 122.820 -0.451 0.000 2.640 333 A HA -0.197 4.123 4.320 0.000 0.000 0.300 333 A C 0.310 177.505 177.584 -0.650 0.000 1.499 333 A CA 0.968 52.362 52.037 -1.071 0.000 0.759 333 A CB -2.210 16.374 19.000 -0.694 0.000 1.048 333 A HN 0.653 nan 8.150 nan 0.000 0.450 334 N N -0.443 118.032 118.700 -0.376 0.000 2.800 334 N HA 0.377 5.117 4.740 0.000 0.000 0.240 334 N C -1.709 173.776 175.510 -0.042 0.000 1.096 334 N CA -1.805 51.158 53.050 -0.145 0.000 0.877 334 N CB 1.034 39.474 38.487 -0.079 0.000 1.138 334 N HN 0.058 nan 8.380 nan 0.000 0.509 335 P HA -0.177 nan 4.420 nan 0.000 0.219 335 P C 1.260 178.575 177.300 0.025 0.000 1.161 335 P CA 1.435 64.594 63.100 0.098 0.000 0.909 335 P CB 0.350 32.112 31.700 0.105 0.000 0.793 336 c N -1.507 117.102 118.600 0.015 0.000 2.425 336 c HA -0.035 4.535 4.570 0.000 0.000 0.277 336 c C 2.939 177.109 174.090 0.133 0.000 1.280 336 c CA 1.455 57.834 56.329 0.082 0.000 1.744 336 c CB -2.031 40.523 42.510 0.073 0.000 1.989 336 c HN 0.338 nan 8.230 nan 0.000 0.491 337 G N -0.829 108.005 108.800 0.056 0.000 2.408 337 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 337 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 337 G C 1.581 176.454 174.900 -0.045 0.000 1.150 337 G CA 0.804 45.914 45.100 0.017 0.000 0.776 337 G HN 0.664 nan 8.290 nan 0.000 0.542 338 Q N -0.098 119.681 119.800 -0.034 0.000 1.990 338 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 338 Q C 2.577 178.522 176.000 -0.092 0.000 0.980 338 Q CA 1.128 56.898 55.803 -0.054 0.000 0.832 338 Q CB -0.221 28.514 28.738 -0.005 0.000 0.897 338 Q HN 0.503 nan 8.270 nan 0.000 0.427 339 I N 0.575 121.108 120.570 -0.062 0.000 2.286 339 I HA -0.200 3.970 4.170 0.000 0.000 0.248 339 I C 2.318 178.227 176.117 -0.348 0.000 1.115 339 I CA 1.058 62.307 61.300 -0.084 0.000 1.392 339 I CB -0.547 37.468 38.000 0.026 0.000 1.065 339 I HN 0.397 nan 8.210 nan 0.000 0.418 340 G N 0.385 108.873 108.800 -0.520 0.000 2.422 340 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 340 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 340 G C 1.513 176.004 174.900 -0.682 0.000 1.146 340 G CA 0.511 44.921 45.100 -1.151 0.000 0.769 340 G HN 0.286 nan 8.290 nan 0.000 0.547 341 E N 0.484 120.456 120.200 -0.381 0.000 2.208 341 E HA -0.046 4.304 4.350 0.000 0.000 0.193 341 E C 2.676 179.111 176.600 -0.275 0.000 0.988 341 E CA 1.015 57.251 56.400 -0.274 0.000 0.828 341 E CB -0.595 29.002 29.700 -0.171 0.000 0.763 341 E HN 0.354 nan 8.360 nan 0.000 0.478 342 T N 0.975 115.359 114.554 -0.284 0.000 2.812 342 T HA -0.057 4.293 4.350 0.000 0.000 0.264 342 T C 2.173 176.630 174.700 -0.406 0.000 1.042 342 T CA 0.923 62.838 62.100 -0.309 0.000 1.140 342 T CB -0.206 68.517 68.868 -0.241 0.000 0.870 342 T HN -0.033 nan 8.240 nan 0.000 0.445 343 V N 1.981 121.677 119.914 -0.364 0.000 2.332 343 V HA -0.206 3.914 4.120 0.000 0.000 0.248 343 V C 2.405 178.333 176.094 -0.277 0.000 1.055 343 V CA 1.996 64.129 62.300 -0.278 0.000 1.038 343 V CB -0.628 31.027 31.823 -0.281 0.000 0.651 343 V HN 0.472 nan 8.190 nan 0.000 0.450 344 D N -0.275 119.937 120.400 -0.313 0.000 2.097 344 D HA -0.188 4.452 4.640 0.000 0.000 0.195 344 D C 1.958 178.132 176.300 -0.210 0.000 0.989 344 D CA 1.345 55.202 54.000 -0.239 0.000 0.827 344 D CB -0.162 40.495 40.800 -0.239 0.000 0.966 344 D HN 0.295 nan 8.370 nan 0.000 0.456 345 L N 0.588 121.667 121.223 -0.240 0.000 2.046 345 L HA -0.117 4.223 4.340 0.000 0.000 0.208 345 L C 1.726 178.452 176.870 -0.241 0.000 1.077 345 L CA 2.107 56.813 54.840 -0.223 0.000 0.747 345 L CB -0.900 41.017 42.059 -0.236 0.000 0.896 345 L HN 0.069 nan 8.230 nan 0.000 0.432 346 D N -0.782 119.424 120.400 -0.323 0.000 2.158 346 D HA -0.254 4.386 4.640 0.000 0.000 0.197 346 D C 1.913 178.104 176.300 -0.181 0.000 0.995 346 D CA 1.760 55.569 54.000 -0.317 0.000 0.846 346 D CB -0.023 40.511 40.800 -0.443 0.000 0.941 346 D HN 0.598 nan 8.370 nan 0.000 0.456 347 E N -0.022 120.091 120.200 -0.145 0.000 2.106 347 E HA -0.144 4.206 4.350 0.000 0.000 0.192 347 E C 2.233 178.776 176.600 -0.095 0.000 0.984 347 E CA 0.877 57.220 56.400 -0.095 0.000 0.806 347 E CB -0.202 29.451 29.700 -0.079 0.000 0.750 347 E HN 0.407 nan 8.360 nan 0.000 0.458 348 A N 1.302 124.054 122.820 -0.113 0.000 1.877 348 A HA -0.142 4.178 4.320 0.000 0.000 0.216 348 A C 2.565 180.093 177.584 -0.093 0.000 1.186 348 A CA 1.196 53.172 52.037 -0.102 0.000 0.620 348 A CB -0.768 18.164 19.000 -0.113 0.000 0.822 348 A HN 0.112 nan 8.150 nan 0.000 0.443 349 V N 0.148 119.994 119.914 -0.114 0.000 2.332 349 V HA -0.357 3.763 4.120 0.000 0.000 0.248 349 V C 2.654 178.700 176.094 -0.081 0.000 1.055 349 V CA 2.331 64.569 62.300 -0.104 0.000 1.038 349 V CB -0.998 30.741 31.823 -0.140 0.000 0.651 349 V HN 0.637 nan 8.190 nan 0.000 0.450 350 Q N -0.612 119.138 119.800 -0.083 0.000 2.096 350 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 350 Q C 2.563 178.544 176.000 -0.031 0.000 0.982 350 Q CA 1.314 57.080 55.803 -0.062 0.000 0.850 350 Q CB -0.221 28.485 28.738 -0.054 0.000 0.901 350 Q HN 0.505 nan 8.270 nan 0.000 0.422 351 R N 0.178 120.661 120.500 -0.027 0.000 2.096 351 R HA -0.057 4.283 4.340 0.000 0.000 0.235 351 R C 2.090 178.420 176.300 0.051 0.000 1.127 351 R CA 1.266 57.368 56.100 0.003 0.000 0.968 351 R CB -0.880 29.404 30.300 -0.026 0.000 0.861 351 R HN 0.270 nan 8.270 nan 0.000 0.440 352 A N 1.151 123.989 122.820 0.029 0.000 1.898 352 A HA -0.065 4.255 4.320 0.000 0.000 0.216 352 A C 2.398 180.059 177.584 0.128 0.000 1.181 352 A CA 0.992 53.082 52.037 0.089 0.000 0.620 352 A CB -0.498 18.520 19.000 0.031 0.000 0.819 352 A HN 0.169 nan 8.150 nan 0.000 0.442 353 L N -0.812 120.423 121.223 0.019 0.000 2.056 353 L HA -0.174 4.166 4.340 0.000 0.000 0.207 353 L C 2.610 179.445 176.870 -0.059 0.000 1.078 353 L CA 1.506 56.300 54.840 -0.076 0.000 0.749 353 L CB -0.640 41.314 42.059 -0.174 0.000 0.901 353 L HN 0.478 nan 8.230 nan 0.000 0.433 354 E N -0.214 119.982 120.200 -0.006 0.000 2.085 354 E HA -0.274 4.076 4.350 0.000 0.000 0.194 354 E C 1.991 178.625 176.600 0.057 0.000 0.994 354 E CA 1.599 58.005 56.400 0.010 0.000 0.801 354 E CB -0.213 29.505 29.700 0.029 0.000 0.743 354 E HN 0.374 nan 8.360 nan 0.000 0.453 355 F N 1.535 121.487 119.950 0.003 0.000 2.075 355 F HA -0.136 4.391 4.527 0.000 0.000 0.297 355 F C 2.235 178.072 175.800 0.061 0.000 1.113 355 F CA 1.497 59.519 58.000 0.037 0.000 1.218 355 F CB -0.439 38.595 39.000 0.057 0.000 0.984 355 F HN -0.060 nan 8.300 nan 0.000 0.472 356 A N 0.213 123.029 122.820 -0.006 0.000 1.933 356 A HA -0.238 4.082 4.320 0.000 0.000 0.218 356 A C 2.294 179.880 177.584 0.002 0.000 1.175 356 A CA 1.907 53.925 52.037 -0.032 0.000 0.628 356 A CB -0.897 18.256 19.000 0.254 0.000 0.814 356 A HN 0.513 nan 8.150 nan 0.000 0.444 357 K N -0.132 120.272 120.400 0.006 0.000 2.057 357 K HA -0.168 4.152 4.320 0.000 0.000 0.207 357 K C 2.170 178.750 176.600 -0.032 0.000 1.049 357 K CA 1.786 58.098 56.287 0.041 0.000 0.931 357 K CB -0.152 32.312 32.500 -0.059 0.000 0.714 357 K HN 0.471 nan 8.250 nan 0.000 0.440 358 K N 0.467 120.796 120.400 -0.117 0.000 2.062 358 K HA -0.151 4.169 4.320 0.000 0.000 0.205 358 K C 2.085 178.572 176.600 -0.187 0.000 1.051 358 K CA 1.235 57.444 56.287 -0.130 0.000 0.941 358 K CB 0.010 32.436 32.500 -0.122 0.000 0.719 358 K HN 0.079 nan 8.250 nan 0.000 0.440 359 E N 0.044 120.027 120.200 -0.361 0.000 2.072 359 E HA -0.145 4.205 4.350 0.000 0.000 0.191 359 E C 1.224 177.714 176.600 -0.182 0.000 0.985 359 E CA 1.524 57.714 56.400 -0.351 0.000 0.801 359 E CB 0.016 29.310 29.700 -0.677 0.000 0.750 359 E HN 0.598 nan 8.360 nan 0.000 0.452 360 G N 0.727 109.443 108.800 -0.139 0.000 2.234 360 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 360 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 360 G C 0.651 175.494 174.900 -0.095 0.000 0.987 360 G CA 0.525 45.573 45.100 -0.085 0.000 0.625 360 G HN 0.351 nan 8.290 nan 0.000 0.532 361 N N 0.624 119.264 118.700 -0.100 0.000 2.365 361 N HA 0.187 4.927 4.740 0.000 0.000 0.257 361 N C -0.564 174.897 175.510 -0.082 0.000 1.287 361 N CA 0.241 53.239 53.050 -0.086 0.000 0.882 361 N CB 1.179 39.627 38.487 -0.066 0.000 1.250 361 N HN 0.277 nan 8.380 nan 0.000 0.507 362 T N 1.596 116.106 114.554 -0.074 0.000 2.779 362 T HA 0.329 4.679 4.350 0.000 0.000 0.280 362 T C -0.332 174.361 174.700 -0.012 0.000 0.987 362 T CA -0.445 61.638 62.100 -0.028 0.000 0.966 362 T CB 1.832 70.737 68.868 0.061 0.000 0.933 362 T HN 0.031 nan 8.240 nan 0.000 0.442 363 L N 5.644 126.860 121.223 -0.012 0.000 2.276 363 L HA 0.677 5.017 4.340 0.000 0.000 0.286 363 L C -0.921 175.977 176.870 0.045 0.000 1.061 363 L CA -0.240 54.599 54.840 -0.003 0.000 0.807 363 L CB 0.718 42.781 42.059 0.006 0.000 1.177 363 L HN 0.402 nan 8.230 nan 0.000 0.429 364 V N 6.917 126.888 119.914 0.095 0.000 2.495 364 V HA 0.535 4.655 4.120 0.000 0.000 0.298 364 V C 0.010 176.131 176.094 0.045 0.000 1.031 364 V CA -0.404 61.951 62.300 0.091 0.000 0.871 364 V CB 1.624 33.542 31.823 0.160 0.000 0.988 364 V HN 0.668 nan 8.190 nan 0.000 0.432 365 I N 4.555 125.114 120.570 -0.018 0.000 2.545 365 I HA 0.603 4.773 4.170 0.000 0.000 0.292 365 I C -0.954 175.096 176.117 -0.113 0.000 1.040 365 I CA -0.882 60.382 61.300 -0.061 0.000 1.068 365 I CB 2.362 40.316 38.000 -0.077 0.000 1.251 365 I HN 0.255 nan 8.210 nan 0.000 0.424 366 V N 4.545 124.381 119.914 -0.129 0.000 2.483 366 V HA 0.708 4.828 4.120 0.000 0.000 0.297 366 V C -0.174 175.797 176.094 -0.206 0.000 1.027 366 V CA -0.213 61.991 62.300 -0.161 0.000 0.855 366 V CB 1.752 33.496 31.823 -0.131 0.000 0.995 366 V HN 0.917 nan 8.190 nan 0.000 0.424 367 T N 2.792 117.199 114.554 -0.245 0.000 2.630 367 T HA 0.854 5.204 4.350 0.000 0.000 0.300 367 T C -1.464 173.102 174.700 -0.224 0.000 1.261 367 T CA 0.392 62.331 62.100 -0.268 0.000 1.060 367 T CB 1.796 70.416 68.868 -0.413 0.000 1.670 367 T HN 1.149 nan 8.240 nan 0.000 0.473 368 A N 0.329 123.055 122.820 -0.156 0.000 2.527 368 A HA 0.684 5.004 4.320 0.000 0.000 0.293 368 A C 0.338 177.901 177.584 -0.035 0.000 1.117 368 A CA 0.111 52.067 52.037 -0.135 0.000 0.723 368 A CB 1.277 20.196 19.000 -0.135 0.000 1.313 368 A HN 0.859 nan 8.150 nan 0.000 0.411 369 D N -0.406 119.940 120.400 -0.090 0.000 2.162 369 D HA 0.111 4.751 4.640 0.000 0.000 0.203 369 D C 0.511 176.705 176.300 -0.177 0.000 0.967 369 D CA 2.020 56.086 54.000 0.110 0.000 0.840 369 D CB -0.316 40.606 40.800 0.202 0.000 0.972 369 D HN 0.814 nan 8.370 nan 0.000 0.482 370 H N -2.378 116.512 119.070 -0.300 0.000 2.932 370 H HA 0.728 5.284 4.556 0.000 0.000 0.307 370 H C -1.242 173.863 175.328 -0.372 0.000 1.391 370 H CA -0.937 54.666 56.048 -0.742 0.000 1.130 370 H CB 0.760 30.187 29.762 -0.559 0.000 1.836 370 H HN 0.090 nan 8.280 nan 0.000 0.522 371 A N 0.456 123.256 122.820 -0.032 0.000 2.272 371 A HA 0.505 4.825 4.320 0.000 0.000 0.275 371 A C -0.448 177.253 177.584 0.194 0.000 1.096 371 A CA -0.178 51.938 52.037 0.132 0.000 0.822 371 A CB 0.379 19.508 19.000 0.216 0.000 1.088 371 A HN 0.785 nan 8.150 nan 0.000 0.495 372 H N -1.749 117.388 119.070 0.112 0.000 3.218 372 H HA 0.639 5.195 4.556 0.000 0.000 0.303 372 H C 1.118 176.501 175.328 0.092 0.000 1.605 372 H CA 0.187 56.300 56.048 0.108 0.000 1.298 372 H CB 1.830 31.622 29.762 0.050 0.000 1.856 372 H HN 0.603 nan 8.280 nan 0.000 0.656 373 A N 0.305 123.422 122.820 0.496 0.000 1.874 373 A HA -0.009 4.311 4.320 0.000 0.000 0.214 373 A C 0.892 178.511 177.584 0.058 0.000 1.189 373 A CA 0.947 53.153 52.037 0.282 0.000 0.615 373 A CB -0.865 18.372 19.000 0.395 0.000 0.830 373 A HN 0.619 nan 8.150 nan 0.000 0.443 374 S N 0.176 115.826 115.700 -0.084 0.000 2.573 374 S HA 0.210 4.680 4.470 0.000 0.000 0.297 374 S C -0.266 174.195 174.600 -0.232 0.000 1.280 374 S CA 0.115 58.036 58.200 -0.465 0.000 1.061 374 S CB 0.155 63.095 63.200 -0.433 0.000 0.812 374 S HN 0.538 nan 8.310 nan 0.000 0.500 375 Q N 1.424 121.063 119.800 -0.269 0.000 2.379 375 Q HA 0.503 4.843 4.340 0.000 0.000 0.278 375 Q C -1.075 174.861 176.000 -0.106 0.000 1.068 375 Q CA -0.639 55.090 55.803 -0.122 0.000 0.816 375 Q CB 2.195 30.890 28.738 -0.073 0.000 1.387 375 Q HN 0.763 nan 8.270 nan 0.000 0.413 376 I N 2.714 123.256 120.570 -0.047 0.000 2.312 376 I HA 0.304 4.474 4.170 0.000 0.000 0.291 376 I C 0.063 176.172 176.117 -0.013 0.000 1.031 376 I CA -0.618 60.669 61.300 -0.021 0.000 1.293 376 I CB 0.718 38.721 38.000 0.005 0.000 1.403 376 I HN 0.314 nan 8.210 nan 0.000 0.484 377 V N 3.146 123.053 119.914 -0.012 0.000 3.126 377 V HA 0.852 4.972 4.120 0.000 0.000 0.314 377 V C 0.346 176.440 176.094 -0.001 0.000 1.138 377 V CA -1.130 61.166 62.300 -0.006 0.000 1.034 377 V CB 1.523 33.341 31.823 -0.009 0.000 1.075 377 V HN 0.742 nan 8.190 nan 0.000 0.442 378 A N 1.578 124.396 122.820 -0.002 0.000 2.555 378 A HA 0.430 4.750 4.320 0.000 0.000 0.233 378 A C -1.254 176.326 177.584 -0.006 0.000 1.060 378 A CA -0.116 51.919 52.037 -0.004 0.000 0.759 378 A CB -0.635 18.361 19.000 -0.006 0.000 0.995 378 A HN 0.864 nan 8.150 nan 0.000 0.506 379 P HA -0.161 nan 4.420 nan 0.000 0.216 379 P C 0.565 177.854 177.300 -0.019 0.000 1.153 379 P CA 1.717 64.813 63.100 -0.006 0.000 0.858 379 P CB 0.029 31.727 31.700 -0.004 0.000 0.789 380 D N -2.081 118.304 120.400 -0.025 0.000 2.370 380 D HA -0.007 4.633 4.640 0.000 0.000 0.230 380 D C -0.235 176.032 176.300 -0.055 0.000 1.143 380 D CA 0.099 54.074 54.000 -0.042 0.000 0.834 380 D CB -1.217 39.562 40.800 -0.035 0.000 0.944 380 D HN -0.005 nan 8.370 nan 0.000 0.504 381 T N 0.956 115.483 114.554 -0.046 0.000 2.916 381 T HA 0.064 4.414 4.350 0.000 0.000 0.303 381 T C 0.161 174.809 174.700 -0.087 0.000 1.025 381 T CA -0.052 62.020 62.100 -0.046 0.000 1.142 381 T CB 1.175 70.029 68.868 -0.023 0.000 0.947 381 T HN 0.105 nan 8.240 nan 0.000 0.544 382 K N 2.124 122.468 120.400 -0.093 0.000 2.530 382 K HA 0.585 4.905 4.320 0.000 0.000 0.230 382 K C -0.645 175.955 176.600 -0.001 0.000 1.002 382 K CA -0.512 55.674 56.287 -0.168 0.000 1.014 382 K CB 0.409 32.761 32.500 -0.247 0.000 1.286 382 K HN 0.697 nan 8.250 nan 0.000 0.480 383 A N 3.268 126.118 122.820 0.050 0.000 2.281 383 A HA 0.573 4.893 4.320 0.000 0.000 0.329 383 A C -1.884 175.782 177.584 0.137 0.000 1.122 383 A CA -1.338 50.754 52.037 0.091 0.000 0.850 383 A CB 0.538 19.578 19.000 0.066 0.000 1.207 383 A HN 0.617 nan 8.150 nan 0.000 0.495 384 P HA 0.061 nan 4.420 nan 0.000 0.235 384 P C 0.973 178.444 177.300 0.285 0.000 1.177 384 P CA 1.185 64.448 63.100 0.270 0.000 0.785 384 P CB 0.252 32.057 31.700 0.176 0.000 0.885 385 G N 0.707 109.626 108.800 0.197 0.000 2.783 385 G HA2 0.453 4.413 3.960 0.000 0.000 0.182 385 G HA3 0.453 4.413 3.960 0.000 0.000 0.182 385 G C -0.518 174.511 174.900 0.216 0.000 1.516 385 G CA -0.506 44.712 45.100 0.198 0.000 1.079 385 G HN 0.074 nan 8.290 nan 0.000 0.573 386 L N 0.874 122.223 121.223 0.210 0.000 2.313 386 L HA 0.547 4.887 4.340 0.000 0.000 0.283 386 L C 0.033 177.041 176.870 0.231 0.000 1.013 386 L CA -0.665 54.296 54.840 0.201 0.000 0.816 386 L CB 2.002 44.165 42.059 0.172 0.000 1.236 386 L HN 0.675 nan 8.230 nan 0.000 0.419 387 T N -0.039 114.611 114.554 0.161 0.000 2.906 387 T HA 0.624 4.974 4.350 0.000 0.000 0.295 387 T C -0.912 173.861 174.700 0.122 0.000 1.075 387 T CA -0.826 61.360 62.100 0.143 0.000 1.005 387 T CB 2.591 71.503 68.868 0.073 0.000 1.136 387 T HN 0.613 nan 8.240 nan 0.000 0.498 388 Q N 0.343 120.215 119.800 0.120 0.000 2.309 388 Q HA 0.642 4.982 4.340 0.000 0.000 0.273 388 Q C -1.683 174.365 176.000 0.079 0.000 1.040 388 Q CA -0.985 54.876 55.803 0.096 0.000 0.834 388 Q CB 2.211 31.017 28.738 0.113 0.000 1.345 388 Q HN 1.143 nan 8.270 nan 0.000 0.414 389 A N 3.652 126.510 122.820 0.063 0.000 2.306 389 A HA 0.769 5.089 4.320 0.000 0.000 0.314 389 A C -1.230 176.402 177.584 0.080 0.000 1.164 389 A CA -0.383 51.690 52.037 0.061 0.000 0.822 389 A CB 0.490 19.515 19.000 0.042 0.000 1.130 389 A HN 0.649 nan 8.150 nan 0.000 0.496 390 L N 1.677 122.965 121.223 0.108 0.000 2.401 390 L HA 0.354 4.694 4.340 0.000 0.000 0.266 390 L C -0.366 176.608 176.870 0.173 0.000 0.991 390 L CA -0.452 54.491 54.840 0.172 0.000 0.818 390 L CB 2.351 44.556 42.059 0.244 0.000 1.321 390 L HN 0.777 nan 8.230 nan 0.000 0.413 391 N N 0.801 119.604 118.700 0.172 0.000 2.415 391 N HA 0.309 5.049 4.740 0.000 0.000 0.246 391 N C -0.130 175.333 175.510 -0.078 0.000 1.078 391 N CA -0.365 52.715 53.050 0.050 0.000 0.942 391 N CB 1.006 39.504 38.487 0.018 0.000 1.140 391 N HN 0.693 nan 8.380 nan 0.000 0.501 392 T N -1.155 113.314 114.554 -0.142 0.000 2.810 392 T HA 0.133 4.483 4.350 0.000 0.000 0.277 392 T C 1.213 175.705 174.700 -0.348 0.000 0.973 392 T CA -0.541 61.340 62.100 -0.366 0.000 0.949 392 T CB 1.194 69.971 68.868 -0.152 0.000 1.075 392 T HN 0.396 nan 8.240 nan 0.000 0.537 393 K N -0.254 119.932 120.400 -0.356 0.000 2.283 393 K HA -0.108 4.212 4.320 0.000 0.000 0.202 393 K C 1.081 177.596 176.600 -0.141 0.000 1.048 393 K CA 1.277 57.426 56.287 -0.231 0.000 0.948 393 K CB -0.235 32.155 32.500 -0.182 0.000 0.742 393 K HN 0.549 nan 8.250 nan 0.000 0.458 394 D N -0.018 120.310 120.400 -0.119 0.000 2.363 394 D HA -0.015 4.625 4.640 0.000 0.000 0.220 394 D C 0.801 177.061 176.300 -0.067 0.000 0.994 394 D CA 1.100 55.055 54.000 -0.076 0.000 0.890 394 D CB 0.261 41.027 40.800 -0.057 0.000 0.906 394 D HN 0.485 nan 8.370 nan 0.000 0.530 395 G N 0.643 109.394 108.800 -0.081 0.000 2.198 395 G HA2 -0.081 3.879 3.960 0.000 0.000 0.257 395 G HA3 -0.081 3.879 3.960 0.000 0.000 0.257 395 G C 0.197 175.071 174.900 -0.043 0.000 1.042 395 G CA 0.324 45.387 45.100 -0.062 0.000 0.791 395 G HN 0.643 nan 8.290 nan 0.000 0.502 396 A N -1.377 121.418 122.820 -0.042 0.000 2.527 396 A HA 0.910 5.230 4.320 0.000 0.000 0.293 396 A C -0.187 177.392 177.584 -0.009 0.000 1.117 396 A CA -0.300 51.724 52.037 -0.022 0.000 0.723 396 A CB 1.967 20.956 19.000 -0.019 0.000 1.313 396 A HN 1.213 nan 8.150 nan 0.000 0.411 397 V N 1.673 121.590 119.914 0.005 0.000 2.509 397 V HA 0.522 4.642 4.120 0.000 0.000 0.284 397 V C 0.146 176.261 176.094 0.034 0.000 1.047 397 V CA -0.078 62.237 62.300 0.024 0.000 0.952 397 V CB 1.231 33.066 31.823 0.021 0.000 0.988 397 V HN 0.899 nan 8.190 nan 0.000 0.469 398 M N 5.430 125.067 119.600 0.062 0.000 2.393 398 M HA 0.672 5.152 4.480 0.000 0.000 0.316 398 M C -1.683 174.657 176.300 0.068 0.000 1.087 398 M CA -0.466 54.874 55.300 0.066 0.000 0.937 398 M CB 1.931 34.590 32.600 0.097 0.000 1.668 398 M HN 0.416 nan 8.290 nan 0.000 0.438 399 V N 5.878 125.818 119.914 0.044 0.000 2.459 399 V HA 0.523 4.643 4.120 0.000 0.000 0.295 399 V C -0.348 175.759 176.094 0.023 0.000 1.029 399 V CA -0.501 61.821 62.300 0.037 0.000 0.874 399 V CB 1.792 33.627 31.823 0.020 0.000 0.985 399 V HN 0.952 nan 8.190 nan 0.000 0.438 400 M N 3.294 122.911 119.600 0.028 0.000 2.456 400 M HA 0.552 5.032 4.480 0.000 0.000 0.324 400 M C -0.314 175.952 176.300 -0.056 0.000 1.124 400 M CA -0.153 55.124 55.300 -0.037 0.000 0.959 400 M CB 2.203 34.794 32.600 -0.014 0.000 1.692 400 M HN 0.652 nan 8.290 nan 0.000 0.444 401 S N 1.716 117.297 115.700 -0.199 0.000 2.526 401 S HA 0.691 5.161 4.470 0.000 0.000 0.293 401 S C -1.883 172.511 174.600 -0.344 0.000 1.092 401 S CA -0.497 57.627 58.200 -0.127 0.000 0.980 401 S CB 0.845 64.019 63.200 -0.043 0.000 1.048 401 S HN 0.536 nan 8.310 nan 0.000 0.483 402 Y N 2.054 122.391 120.300 0.062 0.000 2.526 402 Y HA 0.504 5.054 4.550 0.000 0.000 0.328 402 Y C 0.895 176.844 175.900 0.082 0.000 0.995 402 Y CA -0.767 57.378 58.100 0.074 0.000 1.304 402 Y CB 1.696 40.198 38.460 0.070 0.000 1.096 402 Y HN 0.818 nan 8.280 nan 0.000 0.499 403 G N 1.384 110.282 108.800 0.163 0.000 4.432 403 G HA2 0.017 3.977 3.960 0.000 0.000 0.294 403 G HA3 0.017 3.977 3.960 0.000 0.000 0.294 403 G C 0.120 175.090 174.900 0.118 0.000 1.141 403 G CA -0.484 44.699 45.100 0.139 0.000 0.895 403 G HN 0.561 nan 8.290 nan 0.000 0.548 404 N N -0.717 118.061 118.700 0.131 0.000 2.234 404 N HA 0.239 4.979 4.740 0.000 0.000 0.227 404 N C -0.121 175.449 175.510 0.100 0.000 1.151 404 N CA -0.438 52.676 53.050 0.107 0.000 0.865 404 N CB 0.997 39.548 38.487 0.108 0.000 1.066 404 N HN 0.017 nan 8.380 nan 0.000 0.515 405 S N -0.591 115.173 115.700 0.107 0.000 2.563 405 S HA 0.211 4.681 4.470 0.000 0.000 0.279 405 S C -0.409 174.238 174.600 0.078 0.000 1.155 405 S CA -0.612 57.640 58.200 0.087 0.000 0.928 405 S CB 0.865 64.123 63.200 0.097 0.000 1.107 405 S HN 0.210 nan 8.310 nan 0.000 0.462 406 E N 1.499 121.731 120.200 0.054 0.000 2.385 406 E HA 0.041 4.391 4.350 0.000 0.000 0.194 406 E C 0.508 177.127 176.600 0.030 0.000 1.013 406 E CA 0.042 56.465 56.400 0.039 0.000 0.866 406 E CB 0.225 29.938 29.700 0.022 0.000 0.832 406 E HN 0.647 nan 8.360 nan 0.000 0.500 407 E N 1.375 121.595 120.200 0.033 0.000 2.435 407 E HA -0.087 4.263 4.350 0.000 0.000 0.254 407 E C 0.688 177.307 176.600 0.032 0.000 1.289 407 E CA 0.215 56.630 56.400 0.024 0.000 0.983 407 E CB 0.494 30.207 29.700 0.022 0.000 1.010 407 E HN -0.180 nan 8.360 nan 0.000 0.509 408 D N -0.259 120.153 120.400 0.021 0.000 2.097 408 D HA -0.096 4.544 4.640 0.000 0.000 0.197 408 D C 0.115 176.440 176.300 0.043 0.000 0.984 408 D CA 0.938 54.951 54.000 0.022 0.000 0.826 408 D CB -0.092 40.712 40.800 0.007 0.000 0.973 408 D HN 0.259 nan 8.370 nan 0.000 0.460 409 S N 0.818 116.551 115.700 0.054 0.000 2.537 409 S HA 0.091 4.561 4.470 0.000 0.000 0.275 409 S C -0.076 174.638 174.600 0.191 0.000 1.272 409 S CA -0.695 57.575 58.200 0.117 0.000 1.050 409 S CB 0.915 64.145 63.200 0.049 0.000 0.961 409 S HN -0.056 nan 8.310 nan 0.000 0.496 410 Q N 3.203 123.178 119.800 0.291 0.000 2.288 410 Q HA 0.306 4.646 4.340 0.000 0.000 0.254 410 Q C 0.180 176.403 176.000 0.372 0.000 0.932 410 Q CA 0.073 56.056 55.803 0.300 0.000 0.902 410 Q CB 0.927 29.862 28.738 0.328 0.000 1.203 410 Q HN 0.721 nan 8.270 nan 0.000 0.415 411 E N 0.945 121.271 120.200 0.210 0.000 2.322 411 E HA 0.203 4.553 4.350 0.000 0.000 0.257 411 E C -0.394 176.202 176.600 -0.007 0.000 1.155 411 E CA -0.472 55.974 56.400 0.077 0.000 0.936 411 E CB 0.701 30.414 29.700 0.022 0.000 1.130 411 E HN 0.478 nan 8.360 nan 0.000 0.465 412 H N -0.465 118.461 119.070 -0.240 0.000 2.544 412 H HA 0.242 4.798 4.556 0.000 0.000 0.365 412 H C -0.023 175.240 175.328 -0.109 0.000 1.268 412 H CA -0.573 55.249 56.048 -0.376 0.000 1.400 412 H CB 1.077 30.526 29.762 -0.523 0.000 1.538 412 H HN 0.425 nan 8.280 nan 0.000 0.597 413 T N -1.942 112.682 114.554 0.116 0.000 2.907 413 T HA 0.343 4.693 4.350 0.000 0.000 0.292 413 T C 1.048 175.896 174.700 0.247 0.000 1.043 413 T CA -0.686 61.508 62.100 0.156 0.000 1.003 413 T CB 1.660 70.614 68.868 0.144 0.000 1.084 413 T HN 0.669 nan 8.240 nan 0.000 0.483 414 G N 0.437 109.383 108.800 0.243 0.000 2.985 414 G HA2 0.189 4.149 3.960 0.000 0.000 0.209 414 G HA3 0.189 4.149 3.960 0.000 0.000 0.209 414 G C 0.631 175.672 174.900 0.234 0.000 1.165 414 G CA 0.005 45.286 45.100 0.302 0.000 0.776 414 G HN 0.904 nan 8.290 nan 0.000 0.541 415 S N 0.642 116.478 115.700 0.227 0.000 2.558 415 S HA 0.128 4.598 4.470 0.000 0.000 0.291 415 S C 0.971 175.704 174.600 0.220 0.000 1.306 415 S CA -0.389 57.917 58.200 0.176 0.000 1.056 415 S CB 0.318 63.615 63.200 0.162 0.000 0.836 415 S HN 0.619 nan 8.310 nan 0.000 0.504 416 Q N 2.660 122.534 119.800 0.124 0.000 2.454 416 Q HA 0.478 4.818 4.340 0.000 0.000 0.247 416 Q C -0.413 175.738 176.000 0.251 0.000 1.028 416 Q CA -0.540 55.352 55.803 0.148 0.000 0.910 416 Q CB 0.206 29.015 28.738 0.118 0.000 1.276 416 Q HN 0.570 nan 8.270 nan 0.000 0.489 417 L N -2.652 118.768 121.223 0.328 0.000 2.409 417 L HA 0.584 4.924 4.340 0.000 0.000 0.255 417 L C -0.465 176.486 176.870 0.134 0.000 1.027 417 L CA -1.413 53.566 54.840 0.232 0.000 0.834 417 L CB 1.573 43.778 42.059 0.243 0.000 1.426 417 L HN 0.728 nan 8.230 nan 0.000 0.411 418 R N 1.032 121.558 120.500 0.044 0.000 2.585 418 R HA 0.468 4.808 4.340 0.000 0.000 0.275 418 R C -1.049 175.146 176.300 -0.175 0.000 1.018 418 R CA 0.153 56.230 56.100 -0.039 0.000 1.072 418 R CB 0.246 30.533 30.300 -0.022 0.000 0.953 418 R HN 0.859 nan 8.270 nan 0.000 0.419 419 I N 3.304 123.735 120.570 -0.232 0.000 2.499 419 I HA 0.533 4.703 4.170 0.000 0.000 0.288 419 I C -1.431 174.579 176.117 -0.179 0.000 1.048 419 I CA -0.417 60.672 61.300 -0.352 0.000 1.062 419 I CB 1.881 39.498 38.000 -0.639 0.000 1.238 419 I HN 0.806 nan 8.210 nan 0.000 0.426 420 A N 5.753 128.487 122.820 -0.143 0.000 2.401 420 A HA 0.998 5.318 4.320 0.000 0.000 0.310 420 A C -1.157 176.400 177.584 -0.045 0.000 1.075 420 A CA -0.221 51.776 52.037 -0.066 0.000 0.746 420 A CB 1.725 20.701 19.000 -0.040 0.000 1.277 420 A HN 1.032 nan 8.150 nan 0.000 0.425 421 A N 0.275 123.097 122.820 0.004 0.000 2.569 421 A HA 0.865 5.185 4.320 0.000 0.000 0.290 421 A C -1.588 176.066 177.584 0.116 0.000 1.136 421 A CA -0.469 51.590 52.037 0.036 0.000 0.710 421 A CB 1.340 20.345 19.000 0.009 0.000 1.303 421 A HN 2.005 nan 8.150 nan 0.000 0.413 422 Y N -0.253 120.038 120.300 -0.015 0.000 2.482 422 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 422 Y C 0.115 176.009 175.900 -0.011 0.000 1.091 422 Y CA 0.539 58.633 58.100 -0.010 0.000 1.027 422 Y CB 1.348 39.804 38.460 -0.007 0.000 1.306 422 Y HN 2.415 nan 8.280 nan 0.000 0.446 423 G N 4.154 112.367 108.800 -0.980 0.000 2.466 423 G HA2 -0.092 3.868 3.960 0.000 0.000 0.316 423 G HA3 -0.092 3.868 3.960 0.000 0.000 0.316 423 G C -3.158 171.536 174.900 -0.344 0.000 1.270 423 G CA -0.928 43.729 45.100 -0.737 0.000 0.982 423 G HN 0.562 nan 8.290 nan 0.000 0.506 424 P HA 0.261 nan 4.420 nan 0.000 0.261 424 P C 0.263 177.527 177.300 -0.060 0.000 1.183 424 P CA 0.993 63.984 63.100 -0.182 0.000 0.761 424 P CB -0.024 31.619 31.700 -0.095 0.000 0.785 425 H N 1.044 120.066 119.070 -0.081 0.000 3.080 425 H HA -0.214 4.342 4.556 0.000 0.000 0.254 425 H C 1.277 176.578 175.328 -0.046 0.000 1.179 425 H CA 0.836 56.853 56.048 -0.051 0.000 1.144 425 H CB -1.740 28.001 29.762 -0.036 0.000 1.261 425 H HN 0.565 nan 8.280 nan 0.000 0.333 426 A N 0.661 123.480 122.820 -0.001 0.000 2.070 426 A HA 0.152 4.472 4.320 0.000 0.000 0.220 426 A C 2.520 180.111 177.584 0.012 0.000 1.159 426 A CA 1.565 53.599 52.037 -0.005 0.000 0.656 426 A CB -0.424 18.545 19.000 -0.052 0.000 0.800 426 A HN 0.569 nan 8.150 nan 0.000 0.453 427 A N 0.388 123.214 122.820 0.010 0.000 2.131 427 A HA -0.156 4.164 4.320 0.000 0.000 0.220 427 A C 1.525 179.133 177.584 0.039 0.000 1.158 427 A CA 1.416 53.463 52.037 0.018 0.000 0.665 427 A CB -0.514 18.491 19.000 0.009 0.000 0.795 427 A HN 0.531 nan 8.150 nan 0.000 0.460 428 N N -0.039 118.696 118.700 0.059 0.000 2.515 428 N HA -0.021 4.719 4.740 0.000 0.000 0.191 428 N C 1.185 176.732 175.510 0.061 0.000 1.182 428 N CA 1.229 54.319 53.050 0.067 0.000 0.879 428 N CB 0.464 39.000 38.487 0.082 0.000 0.984 428 N HN 0.586 nan 8.380 nan 0.000 0.453 429 V N -3.600 116.337 119.914 0.039 0.000 3.528 429 V HA 0.275 4.395 4.120 0.000 0.000 0.294 429 V C 0.713 176.817 176.094 0.018 0.000 1.404 429 V CA -0.197 62.115 62.300 0.020 0.000 1.065 429 V CB -0.053 31.755 31.823 -0.025 0.000 0.904 429 V HN -0.242 nan 8.190 nan 0.000 0.435 430 V N 2.498 122.428 119.914 0.027 0.000 2.881 430 V HA 0.733 4.853 4.120 0.000 0.000 0.303 430 V C 1.393 177.511 176.094 0.039 0.000 1.070 430 V CA 0.861 63.177 62.300 0.027 0.000 1.074 430 V CB 0.052 31.890 31.823 0.025 0.000 1.012 430 V HN 1.061 nan 8.190 nan 0.000 0.482 431 G N 2.713 111.537 108.800 0.039 0.000 2.645 431 G HA2 -0.160 3.800 3.960 0.000 0.000 0.239 431 G HA3 -0.160 3.800 3.960 0.000 0.000 0.239 431 G C -0.739 174.200 174.900 0.064 0.000 1.331 431 G CA 0.062 45.190 45.100 0.047 0.000 0.890 431 G HN 1.164 nan 8.290 nan 0.000 0.572 432 L N 1.569 122.835 121.223 0.071 0.000 2.319 432 L HA 0.719 5.059 4.340 0.000 0.000 0.280 432 L C 1.093 178.028 176.870 0.108 0.000 1.099 432 L CA 1.210 56.105 54.840 0.093 0.000 0.828 432 L CB 0.998 43.105 42.059 0.081 0.000 1.150 432 L HN 1.585 nan 8.230 nan 0.000 0.442 433 T N 0.307 114.952 114.554 0.151 0.000 2.778 433 T HA 0.549 4.899 4.350 0.000 0.000 0.293 433 T C -1.016 173.800 174.700 0.193 0.000 1.144 433 T CA -0.867 61.332 62.100 0.165 0.000 1.010 433 T CB 1.306 70.285 68.868 0.184 0.000 1.325 433 T HN 0.579 nan 8.240 nan 0.000 0.515 434 D N -1.077 119.416 120.400 0.154 0.000 2.299 434 D HA 0.335 4.975 4.640 0.000 0.000 0.243 434 D C 1.151 177.468 176.300 0.028 0.000 0.982 434 D CA -0.652 53.375 54.000 0.046 0.000 0.924 434 D CB 2.128 42.936 40.800 0.013 0.000 1.238 434 D HN 0.671 nan 8.370 nan 0.000 0.484 435 Q N -0.001 119.635 119.800 -0.275 0.000 2.226 435 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 435 Q C 1.434 177.495 176.000 0.102 0.000 0.975 435 Q CA 1.881 57.505 55.803 -0.299 0.000 0.866 435 Q CB 0.021 28.494 28.738 -0.441 0.000 0.915 435 Q HN 0.720 nan 8.270 nan 0.000 0.440 436 T N -2.274 112.320 114.554 0.065 0.000 2.995 436 T HA -0.086 4.264 4.350 0.000 0.000 0.269 436 T C 1.215 176.144 174.700 0.381 0.000 1.091 436 T CA 0.991 63.205 62.100 0.190 0.000 1.128 436 T CB -0.111 68.827 68.868 0.117 0.000 0.891 436 T HN 0.208 nan 8.240 nan 0.000 0.492 437 D N 1.089 121.666 120.400 0.296 0.000 2.178 437 D HA -0.033 4.607 4.640 0.000 0.000 0.201 437 D C 1.972 178.474 176.300 0.337 0.000 0.980 437 D CA 0.662 54.853 54.000 0.318 0.000 0.842 437 D CB -0.184 40.743 40.800 0.211 0.000 0.948 437 D HN 0.285 nan 8.370 nan 0.000 0.472 438 L N 0.544 121.968 121.223 0.335 0.000 2.079 438 L HA -0.159 4.181 4.340 0.000 0.000 0.210 438 L C 2.036 179.059 176.870 0.256 0.000 1.081 438 L CA 1.329 56.341 54.840 0.286 0.000 0.752 438 L CB -0.837 41.425 42.059 0.339 0.000 0.896 438 L HN -0.056 nan 8.230 nan 0.000 0.433 439 F N -0.814 119.232 119.950 0.160 0.000 2.102 439 F HA -0.270 4.257 4.527 0.000 0.000 0.298 439 F C 2.059 177.782 175.800 -0.128 0.000 1.105 439 F CA 1.735 59.730 58.000 -0.008 0.000 1.239 439 F CB -0.622 38.281 39.000 -0.161 0.000 0.991 439 F HN 0.137 nan 8.300 nan 0.000 0.474 440 Y N 0.269 120.601 120.300 0.053 0.000 2.293 440 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 440 Y C 2.659 178.485 175.900 -0.123 0.000 1.137 440 Y CA 1.742 59.798 58.100 -0.073 0.000 1.202 440 Y CB -1.176 37.337 38.460 0.088 0.000 0.990 440 Y HN 0.037 nan 8.280 nan 0.000 0.537 441 T N -0.073 114.523 114.554 0.071 0.000 2.737 441 T HA -0.170 4.180 4.350 0.000 0.000 0.265 441 T C 1.947 176.596 174.700 -0.085 0.000 1.038 441 T CA 1.529 63.633 62.100 0.008 0.000 1.144 441 T CB -0.262 68.643 68.868 0.062 0.000 0.866 441 T HN 0.275 nan 8.240 nan 0.000 0.434 442 M N 0.801 120.345 119.600 -0.095 0.000 2.132 442 M HA -0.058 4.422 4.480 0.000 0.000 0.263 442 M C 2.436 178.611 176.300 -0.208 0.000 1.065 442 M CA 1.452 56.692 55.300 -0.100 0.000 1.122 442 M CB -0.415 32.171 32.600 -0.023 0.000 1.365 442 M HN 0.123 nan 8.290 nan 0.000 0.411 443 K N 0.911 121.079 120.400 -0.387 0.000 2.032 443 K HA -0.163 4.157 4.320 0.000 0.000 0.209 443 K C 1.964 178.422 176.600 -0.237 0.000 1.048 443 K CA 1.692 57.735 56.287 -0.407 0.000 0.927 443 K CB -0.096 32.016 32.500 -0.647 0.000 0.712 443 K HN 0.275 nan 8.250 nan 0.000 0.441 444 A N 0.880 123.575 122.820 -0.209 0.000 1.929 444 A HA -0.010 4.310 4.320 0.000 0.000 0.216 444 A C 2.304 179.706 177.584 -0.303 0.000 1.176 444 A CA 1.588 53.504 52.037 -0.202 0.000 0.628 444 A CB -0.667 18.225 19.000 -0.179 0.000 0.816 444 A HN 0.492 nan 8.150 nan 0.000 0.444 445 A N -0.143 122.466 122.820 -0.351 0.000 1.902 445 A HA -0.044 4.276 4.320 0.000 0.000 0.217 445 A C 2.008 179.520 177.584 -0.120 0.000 1.181 445 A CA 1.501 53.333 52.037 -0.342 0.000 0.623 445 A CB -0.577 18.336 19.000 -0.145 0.000 0.818 445 A HN 0.462 nan 8.150 nan 0.000 0.443 446 L N -0.918 120.245 121.223 -0.099 0.000 2.552 446 L HA 0.137 4.477 4.340 0.000 0.000 0.227 446 L C 1.566 178.404 176.870 -0.054 0.000 1.146 446 L CA 0.453 55.260 54.840 -0.056 0.000 0.858 446 L CB -0.405 41.626 42.059 -0.046 0.000 0.969 446 L HN 0.600 nan 8.230 nan 0.000 0.451 447 G N 1.048 109.801 108.800 -0.077 0.000 2.246 447 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 447 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 447 G C 0.097 174.969 174.900 -0.047 0.000 1.055 447 G CA -0.223 44.845 45.100 -0.054 0.000 0.851 447 G HN 0.251 nan 8.290 nan 0.000 0.500 448 L N 1.103 122.284 121.223 -0.071 0.000 2.369 448 L HA 0.243 4.583 4.340 0.000 0.000 0.279 448 L C 1.693 178.538 176.870 -0.041 0.000 1.108 448 L CA -0.690 54.114 54.840 -0.061 0.000 0.852 448 L CB 0.442 42.443 42.059 -0.098 0.000 1.169 448 L HN 0.448 nan 8.230 nan 0.000 0.452 449 K N 0.000 120.390 120.400 -0.017 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.287 56.287 0.001 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543