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 3ito_1_C DATA FIRST_RESID 3 DATA SEQUENCE EFRIAQDVVA RENDRRASAL KEDYEALGAN LARRGVDIEA VTAKVEKFFV DATA SEQUENCE AVPSWGVGTG GTRFARFPGT GEPRGIFDKL DDCAVIQQLT RATPNVSLHI DATA SEQUENCE PWDKADPKEL KARGDALGLG FDAMNSNTFS DAPGQAHSYK YGSLSHTNAA DATA SEQUENCE TRAQAVEHNL ECIEIGKAIG SKALTVWIGD GSNFPGQSNF TRAFERYLSA DATA SEQUENCE MAEIYKGLPD DWKLFSEHKM YEPAFYSTVV QDWGTNYLIA QTLGPKAQCL DATA SEQUENCE VDLGHHAPNT NIEMIVARLI QFGKLGGFHF NDSKYGDDDL DAGAIEPYRL DATA SEQUENCE FLVFNELVDA EARGVKGFHP AHMINQSHNV TDPIESLINS ANEIRRAYAQ DATA SEQUENCE ALLVDRAALS GYQEDNDALM ATETLKRAYR TDVEPILAEA RRRTGGAVDP DATA SEQUENCE VATYRASGYR ARVAAERPAS VAGGGGII 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.200 176.600 -0.666 0.000 1.382 3 E CA 0.000 56.174 56.400 -0.376 0.000 0.976 3 E CB 0.000 29.601 29.700 -0.165 0.000 0.812 4 F N 1.670 121.630 119.950 0.017 0.000 2.771 4 F HA 0.311 4.840 4.527 0.002 0.000 0.365 4 F C 1.085 176.903 175.800 0.029 0.000 1.169 4 F CA -0.788 57.219 58.000 0.012 0.000 1.093 4 F CB 0.933 39.938 39.000 0.008 0.000 1.363 4 F HN 0.242 nan 8.300 nan 0.000 0.496 5 R N 1.242 121.839 120.500 0.161 0.000 2.139 5 R HA -0.019 4.323 4.340 0.002 0.000 0.243 5 R C 0.397 176.790 176.300 0.155 0.000 1.145 5 R CA 1.024 57.214 56.100 0.151 0.000 0.976 5 R CB -0.020 30.300 30.300 0.033 0.000 0.866 5 R HN 0.295 nan 8.270 nan 0.000 0.449 6 I N 0.861 121.505 120.570 0.123 0.000 2.389 6 I HA 0.245 4.417 4.170 0.002 0.000 0.288 6 I C 0.119 176.281 176.117 0.075 0.000 0.999 6 I CA -1.743 59.607 61.300 0.084 0.000 1.129 6 I CB 1.135 39.154 38.000 0.031 0.000 1.288 6 I HN -0.093 nan 8.210 nan 0.000 0.444 7 A N 6.116 128.969 122.820 0.054 0.000 2.580 7 A HA -0.016 4.306 4.320 0.002 0.000 0.244 7 A C 1.307 178.850 177.584 -0.068 0.000 1.045 7 A CA 0.285 52.326 52.037 0.006 0.000 0.761 7 A CB 0.045 19.050 19.000 0.008 0.000 0.962 7 A HN 0.829 nan 8.150 nan 0.000 0.512 8 Q N 1.052 120.752 119.800 -0.166 0.000 2.181 8 Q HA -0.210 4.131 4.340 0.002 0.000 0.205 8 Q C 1.400 177.319 176.000 -0.135 0.000 0.980 8 Q CA 1.635 57.296 55.803 -0.236 0.000 0.862 8 Q CB -0.099 28.412 28.738 -0.379 0.000 0.905 8 Q HN 1.002 nan 8.270 nan 0.000 0.429 9 D N -0.009 120.335 120.400 -0.093 0.000 2.144 9 D HA -0.130 4.512 4.640 0.002 0.000 0.199 9 D C 1.838 178.109 176.300 -0.048 0.000 0.984 9 D CA 1.016 54.979 54.000 -0.063 0.000 0.834 9 D CB -0.380 40.394 40.800 -0.044 0.000 0.955 9 D HN 0.115 nan 8.370 nan 0.000 0.465 10 V N 1.047 120.936 119.914 -0.041 0.000 2.358 10 V HA -0.207 3.915 4.120 0.002 0.000 0.246 10 V C 2.973 179.048 176.094 -0.031 0.000 1.047 10 V CA 1.160 63.443 62.300 -0.028 0.000 1.035 10 V CB -0.363 31.450 31.823 -0.017 0.000 0.658 10 V HN 0.098 nan 8.190 nan 0.000 0.452 11 V N 0.449 120.338 119.914 -0.042 0.000 2.287 11 V HA -0.276 3.845 4.120 0.002 0.000 0.248 11 V C 2.721 178.788 176.094 -0.044 0.000 1.053 11 V CA 2.158 64.433 62.300 -0.042 0.000 1.027 11 V CB -1.198 30.588 31.823 -0.061 0.000 0.646 11 V HN 0.557 nan 8.190 nan 0.000 0.447 12 A N -0.255 122.531 122.820 -0.057 0.000 1.877 12 A HA -0.245 4.077 4.320 0.002 0.000 0.216 12 A C 2.423 179.985 177.584 -0.037 0.000 1.186 12 A CA 2.004 54.011 52.037 -0.051 0.000 0.620 12 A CB -0.601 18.364 19.000 -0.058 0.000 0.822 12 A HN 0.451 nan 8.150 nan 0.000 0.443 13 R N -0.485 119.995 120.500 -0.034 0.000 2.094 13 R HA -0.172 4.169 4.340 0.002 0.000 0.239 13 R C 1.830 178.118 176.300 -0.021 0.000 1.137 13 R CA 1.803 57.888 56.100 -0.025 0.000 0.943 13 R CB -0.231 30.055 30.300 -0.023 0.000 0.850 13 R HN 0.449 nan 8.270 nan 0.000 0.433 14 E N 0.072 120.261 120.200 -0.019 0.000 2.268 14 E HA -0.116 4.236 4.350 0.002 0.000 0.195 14 E C 1.466 178.057 176.600 -0.015 0.000 0.995 14 E CA 0.886 57.278 56.400 -0.013 0.000 0.836 14 E CB -0.278 29.418 29.700 -0.007 0.000 0.763 14 E HN 0.520 nan 8.360 nan 0.000 0.491 15 N N 0.590 119.278 118.700 -0.021 0.000 2.173 15 N HA -0.094 4.647 4.740 0.002 0.000 0.184 15 N C 1.212 176.708 175.510 -0.024 0.000 1.025 15 N CA 0.665 53.701 53.050 -0.024 0.000 0.852 15 N CB 0.154 38.623 38.487 -0.031 0.000 0.998 15 N HN 0.048 nan 8.380 nan 0.000 0.427 16 D N 0.947 121.333 120.400 -0.024 0.000 2.178 16 D HA -0.164 4.478 4.640 0.002 0.000 0.201 16 D C 1.785 178.075 176.300 -0.018 0.000 0.980 16 D CA 0.771 54.757 54.000 -0.022 0.000 0.842 16 D CB -0.147 40.639 40.800 -0.022 0.000 0.948 16 D HN 0.244 nan 8.370 nan 0.000 0.472 17 R N 0.780 121.271 120.500 -0.016 0.000 2.152 17 R HA -0.040 4.301 4.340 0.002 0.000 0.232 17 R C 1.500 177.793 176.300 -0.011 0.000 1.117 17 R CA 0.983 57.076 56.100 -0.012 0.000 0.981 17 R CB 0.212 30.506 30.300 -0.011 0.000 0.870 17 R HN 0.085 nan 8.270 nan 0.000 0.451 18 R N -1.266 119.227 120.500 -0.012 0.000 2.437 18 R HA 0.255 4.596 4.340 0.002 0.000 0.257 18 R C 1.768 178.060 176.300 -0.012 0.000 0.927 18 R CA 0.388 56.482 56.100 -0.010 0.000 1.078 18 R CB 0.614 30.909 30.300 -0.009 0.000 1.161 18 R HN 0.102 nan 8.270 nan 0.000 0.529 19 A N 1.095 123.904 122.820 -0.017 0.000 1.892 19 A HA -0.250 4.072 4.320 0.002 0.000 0.218 19 A C 2.158 179.733 177.584 -0.015 0.000 1.188 19 A CA 2.217 54.241 52.037 -0.022 0.000 0.631 19 A CB -0.635 18.350 19.000 -0.025 0.000 0.822 19 A HN 0.270 nan 8.150 nan 0.000 0.447 20 S N -0.623 115.071 115.700 -0.010 0.000 2.353 20 S HA -0.075 4.396 4.470 0.002 0.000 0.222 20 S C 2.217 176.818 174.600 0.001 0.000 1.035 20 S CA 1.762 59.959 58.200 -0.005 0.000 1.025 20 S CB -0.551 62.646 63.200 -0.006 0.000 0.902 20 S HN 0.892 nan 8.310 nan 0.000 0.440 21 A N 1.316 124.136 122.820 -0.000 0.000 1.902 21 A HA -0.023 4.298 4.320 0.002 0.000 0.217 21 A C 2.162 179.753 177.584 0.013 0.000 1.181 21 A CA 1.713 53.752 52.037 0.003 0.000 0.623 21 A CB -0.905 18.095 19.000 -0.000 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.443 22 L N 0.092 121.321 121.223 0.011 0.000 2.017 22 L HA -0.137 4.204 4.340 0.002 0.000 0.208 22 L C 2.265 179.167 176.870 0.053 0.000 1.073 22 L CA 2.722 57.577 54.840 0.024 0.000 0.745 22 L CB -0.680 41.377 42.059 -0.004 0.000 0.894 22 L HN 0.457 nan 8.230 nan 0.000 0.432 23 K N -0.877 119.540 120.400 0.028 0.000 2.103 23 K HA -0.204 4.117 4.320 0.002 0.000 0.207 23 K C 1.947 178.593 176.600 0.076 0.000 1.048 23 K CA 1.590 57.905 56.287 0.048 0.000 0.930 23 K CB -0.042 32.468 32.500 0.016 0.000 0.716 23 K HN 0.393 nan 8.250 nan 0.000 0.444 24 E N 1.032 121.259 120.200 0.046 0.000 2.047 24 E HA -0.170 4.182 4.350 0.002 0.000 0.191 24 E C 1.768 178.390 176.600 0.037 0.000 0.987 24 E CA 1.153 57.573 56.400 0.033 0.000 0.799 24 E CB -0.207 29.502 29.700 0.015 0.000 0.752 24 E HN 0.423 nan 8.360 nan 0.000 0.449 25 D N -0.183 120.244 120.400 0.045 0.000 2.144 25 D HA -0.140 4.501 4.640 0.002 0.000 0.200 25 D C 1.910 178.239 176.300 0.049 0.000 0.978 25 D CA 0.679 54.698 54.000 0.032 0.000 0.833 25 D CB -0.331 40.486 40.800 0.028 0.000 0.961 25 D HN 0.190 nan 8.370 nan 0.000 0.470 26 Y N 2.027 122.311 120.300 -0.026 0.000 2.200 26 Y HA -0.145 4.406 4.550 0.002 0.000 0.290 26 Y C 2.159 178.045 175.900 -0.023 0.000 1.137 26 Y CA 1.530 59.615 58.100 -0.025 0.000 1.163 26 Y CB 0.094 38.542 38.460 -0.021 0.000 0.988 26 Y HN -0.052 nan 8.280 nan 0.000 0.518 27 E N -0.315 119.945 120.200 0.100 0.000 2.106 27 E HA -0.193 4.158 4.350 0.002 0.000 0.192 27 E C 2.350 178.921 176.600 -0.049 0.000 0.984 27 E CA 0.828 57.243 56.400 0.024 0.000 0.806 27 E CB -0.289 29.443 29.700 0.055 0.000 0.750 27 E HN 0.554 nan 8.360 nan 0.000 0.458 28 A N 1.552 124.348 122.820 -0.042 0.000 1.858 28 A HA -0.182 4.139 4.320 0.002 0.000 0.216 28 A C 2.206 179.733 177.584 -0.094 0.000 1.190 28 A CA 1.178 53.182 52.037 -0.055 0.000 0.617 28 A CB -0.642 18.333 19.000 -0.041 0.000 0.827 28 A HN 0.230 nan 8.150 nan 0.000 0.443 29 L N 0.257 121.400 121.223 -0.133 0.000 2.046 29 L HA -0.037 4.304 4.340 0.002 0.000 0.208 29 L C 2.377 179.120 176.870 -0.211 0.000 1.077 29 L CA 2.359 57.095 54.840 -0.173 0.000 0.747 29 L CB -1.101 40.832 42.059 -0.211 0.000 0.896 29 L HN 0.312 nan 8.230 nan 0.000 0.432 30 G N -1.082 107.548 108.800 -0.283 0.000 2.440 30 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 30 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 30 G C 1.586 176.405 174.900 -0.135 0.000 1.154 30 G CA 0.860 45.809 45.100 -0.252 0.000 0.767 30 G HN 0.647 nan 8.290 nan 0.000 0.552 31 A N 1.046 123.805 122.820 -0.102 0.000 1.898 31 A HA -0.093 4.228 4.320 0.002 0.000 0.216 31 A C 2.222 179.767 177.584 -0.065 0.000 1.181 31 A CA 1.838 53.835 52.037 -0.066 0.000 0.620 31 A CB -0.588 18.382 19.000 -0.050 0.000 0.819 31 A HN 0.446 nan 8.150 nan 0.000 0.442 32 N N 0.472 119.126 118.700 -0.076 0.000 2.084 32 N HA -0.128 4.613 4.740 0.002 0.000 0.190 32 N C 1.760 177.229 175.510 -0.068 0.000 1.030 32 N CA 1.657 54.666 53.050 -0.068 0.000 0.849 32 N CB -0.280 38.162 38.487 -0.075 0.000 1.012 32 N HN 0.498 nan 8.380 nan 0.000 0.423 33 L N 0.727 121.898 121.223 -0.086 0.000 2.083 33 L HA -0.101 4.240 4.340 0.002 0.000 0.209 33 L C 2.712 179.546 176.870 -0.060 0.000 1.083 33 L CA 1.119 55.911 54.840 -0.079 0.000 0.752 33 L CB -0.521 41.476 42.059 -0.103 0.000 0.899 33 L HN 0.199 nan 8.230 nan 0.000 0.433 34 A N 0.161 122.946 122.820 -0.060 0.000 1.902 34 A HA -0.192 4.130 4.320 0.002 0.000 0.217 34 A C 2.344 179.908 177.584 -0.034 0.000 1.181 34 A CA 1.289 53.300 52.037 -0.043 0.000 0.623 34 A CB -0.447 18.529 19.000 -0.040 0.000 0.818 34 A HN 0.312 nan 8.150 nan 0.000 0.443 35 R N -0.812 119.667 120.500 -0.035 0.000 2.193 35 R HA -0.034 4.308 4.340 0.002 0.000 0.229 35 R C 1.424 177.709 176.300 -0.025 0.000 1.110 35 R CA 1.157 57.240 56.100 -0.028 0.000 0.988 35 R CB -0.149 30.133 30.300 -0.029 0.000 0.871 35 R HN 0.432 nan 8.270 nan 0.000 0.458 36 R N -0.471 120.011 120.500 -0.029 0.000 2.388 36 R HA 0.117 4.458 4.340 0.002 0.000 0.247 36 R C 0.616 176.904 176.300 -0.020 0.000 0.931 36 R CA 0.409 56.495 56.100 -0.023 0.000 1.082 36 R CB 0.841 31.125 30.300 -0.028 0.000 1.135 36 R HN 0.260 nan 8.270 nan 0.000 0.525 37 G N 0.834 109.621 108.800 -0.022 0.000 2.221 37 G HA2 -0.247 3.714 3.960 0.002 0.000 0.265 37 G HA3 -0.247 3.714 3.960 0.002 0.000 0.265 37 G C -0.121 174.766 174.900 -0.022 0.000 1.041 37 G CA 0.202 45.291 45.100 -0.019 0.000 0.807 37 G HN 0.169 nan 8.290 nan 0.000 0.502 38 V N 0.032 119.928 119.914 -0.030 0.000 2.540 38 V HA 0.527 4.648 4.120 0.002 0.000 0.302 38 V C -0.289 175.781 176.094 -0.040 0.000 1.035 38 V CA -0.674 61.605 62.300 -0.035 0.000 0.873 38 V CB 2.056 33.853 31.823 -0.043 0.000 0.992 38 V HN 0.338 nan 8.190 nan 0.000 0.428 39 D N 3.389 123.770 120.400 -0.032 0.000 2.411 39 D HA 0.209 4.850 4.640 0.002 0.000 0.225 39 D C 1.040 177.320 176.300 -0.033 0.000 1.156 39 D CA -0.167 53.816 54.000 -0.027 0.000 0.874 39 D CB 0.932 41.726 40.800 -0.009 0.000 1.034 39 D HN 0.531 nan 8.370 nan 0.000 0.502 40 I N 2.921 123.453 120.570 -0.064 0.000 2.236 40 I HA -0.299 3.872 4.170 0.002 0.000 0.249 40 I C 1.774 177.893 176.117 0.002 0.000 1.102 40 I CA 1.440 62.684 61.300 -0.093 0.000 1.365 40 I CB 0.253 38.102 38.000 -0.251 0.000 1.051 40 I HN 0.428 nan 8.210 nan 0.000 0.420 41 E N 1.315 121.541 120.200 0.043 0.000 2.077 41 E HA -0.222 4.129 4.350 0.002 0.000 0.193 41 E C 1.999 178.633 176.600 0.057 0.000 0.989 41 E CA 1.800 58.252 56.400 0.088 0.000 0.800 41 E CB -0.345 29.399 29.700 0.074 0.000 0.746 41 E HN 0.573 nan 8.360 nan 0.000 0.452 42 A N -0.047 122.790 122.820 0.029 0.000 1.972 42 A HA -0.105 4.216 4.320 0.002 0.000 0.219 42 A C 2.448 180.042 177.584 0.017 0.000 1.169 42 A CA 1.560 53.610 52.037 0.022 0.000 0.635 42 A CB -0.560 18.445 19.000 0.009 0.000 0.810 42 A HN 0.200 nan 8.150 nan 0.000 0.446 43 V N -0.536 119.379 119.914 0.001 0.000 2.323 43 V HA -0.190 3.931 4.120 0.002 0.000 0.244 43 V C 2.692 178.797 176.094 0.019 0.000 1.041 43 V CA 2.372 64.660 62.300 -0.020 0.000 1.025 43 V CB -1.372 30.420 31.823 -0.052 0.000 0.656 43 V HN 0.564 nan 8.190 nan 0.000 0.451 44 T N 0.718 115.309 114.554 0.061 0.000 2.759 44 T HA -0.178 4.173 4.350 0.002 0.000 0.269 44 T C 2.073 176.818 174.700 0.075 0.000 1.042 44 T CA 1.644 63.802 62.100 0.096 0.000 1.140 44 T CB -0.455 68.515 68.868 0.170 0.000 0.864 44 T HN 0.562 nan 8.240 nan 0.000 0.455 45 A N 1.693 124.553 122.820 0.066 0.000 1.933 45 A HA -0.134 4.188 4.320 0.002 0.000 0.218 45 A C 2.278 179.902 177.584 0.065 0.000 1.175 45 A CA 1.509 53.581 52.037 0.058 0.000 0.628 45 A CB -0.369 18.662 19.000 0.051 0.000 0.814 45 A HN 0.458 nan 8.150 nan 0.000 0.444 46 K N -0.583 119.867 120.400 0.084 0.000 2.116 46 K HA 0.014 4.335 4.320 0.002 0.000 0.203 46 K C 1.870 178.600 176.600 0.217 0.000 1.052 46 K CA 1.109 57.484 56.287 0.146 0.000 0.952 46 K CB -0.282 32.315 32.500 0.162 0.000 0.729 46 K HN 0.292 nan 8.250 nan 0.000 0.446 47 V N 2.325 122.350 119.914 0.185 0.000 2.332 47 V HA -0.253 3.868 4.120 0.002 0.000 0.248 47 V C 1.898 178.039 176.094 0.079 0.000 1.055 47 V CA 1.828 64.240 62.300 0.186 0.000 1.038 47 V CB -0.485 31.398 31.823 0.099 0.000 0.651 47 V HN 0.350 nan 8.190 nan 0.000 0.450 48 E N 0.011 120.240 120.200 0.049 0.000 2.209 48 E HA -0.234 4.118 4.350 0.002 0.000 0.196 48 E C 1.836 178.382 176.600 -0.089 0.000 0.993 48 E CA 1.048 57.465 56.400 0.029 0.000 0.819 48 E CB -0.144 29.588 29.700 0.052 0.000 0.745 48 E HN 0.606 nan 8.360 nan 0.000 0.477 49 K N 0.007 120.289 120.400 -0.196 0.000 2.374 49 K HA 0.086 4.407 4.320 0.002 0.000 0.196 49 K C -0.048 175.950 176.600 -1.004 0.000 1.023 49 K CA -0.291 55.680 56.287 -0.526 0.000 1.103 49 K CB 0.275 32.661 32.500 -0.190 0.000 0.848 49 K HN -0.021 nan 8.250 nan 0.000 0.528 50 F N 1.516 120.977 119.950 -0.814 0.000 2.411 50 F HA 0.309 4.837 4.527 0.002 0.000 0.355 50 F C -0.664 174.726 175.800 -0.683 0.000 1.117 50 F CA -0.933 56.618 58.000 -0.749 0.000 1.139 50 F CB 0.378 38.941 39.000 -0.728 0.000 1.120 50 F HN -0.229 nan 8.300 nan 0.000 0.493 51 F N 5.176 124.710 119.950 -0.692 0.000 2.546 51 F HA 0.668 5.196 4.527 0.002 0.000 0.320 51 F C -0.637 174.917 175.800 -0.410 0.000 1.076 51 F CA -1.443 56.332 58.000 -0.375 0.000 0.928 51 F CB 1.615 40.478 39.000 -0.229 0.000 1.189 51 F HN 0.230 nan 8.300 nan 0.000 0.465 52 V N 2.116 122.083 119.914 0.089 0.000 2.638 52 V HA 0.849 4.971 4.120 0.002 0.000 0.306 52 V C -0.562 175.588 176.094 0.094 0.000 1.052 52 V CA -0.770 61.611 62.300 0.134 0.000 0.885 52 V CB 1.423 33.373 31.823 0.211 0.000 0.999 52 V HN 1.051 nan 8.190 nan 0.000 0.424 53 A N 5.262 128.135 122.820 0.087 0.000 2.445 53 A HA 0.607 4.928 4.320 0.002 0.000 0.242 53 A C -0.171 177.405 177.584 -0.012 0.000 1.075 53 A CA 0.234 52.284 52.037 0.022 0.000 0.777 53 A CB 1.059 20.079 19.000 0.033 0.000 1.013 53 A HN 1.560 nan 8.150 nan 0.000 0.493 54 V N 4.047 123.922 119.914 -0.065 0.000 2.483 54 V HA 0.602 4.724 4.120 0.002 0.000 0.295 54 V C -2.354 173.613 176.094 -0.212 0.000 1.035 54 V CA -2.295 59.933 62.300 -0.120 0.000 0.896 54 V CB 1.998 33.759 31.823 -0.103 0.000 0.986 54 V HN 0.842 nan 8.190 nan 0.000 0.447 55 P HA 0.175 nan 4.420 nan 0.000 0.282 55 P C 0.703 177.670 177.300 -0.555 0.000 1.262 55 P CA 0.004 62.579 63.100 -0.874 0.000 0.773 55 P CB 1.564 32.266 31.700 -1.664 0.000 0.879 56 S N 3.059 118.649 115.700 -0.184 0.000 2.400 56 S HA -0.187 4.285 4.470 0.002 0.000 0.232 56 S C 1.477 176.174 174.600 0.163 0.000 1.025 56 S CA 0.850 59.109 58.200 0.098 0.000 0.993 56 S CB -1.423 61.959 63.200 0.303 0.000 0.808 56 S HN 0.706 nan 8.310 nan 0.000 0.478 57 W N 1.587 123.011 121.300 0.208 0.000 3.180 57 W HA 0.587 5.249 4.660 0.002 0.000 0.254 57 W C 1.682 178.263 176.519 0.103 0.000 1.318 57 W CA -0.318 57.113 57.345 0.143 0.000 1.608 57 W CB -0.632 28.970 29.460 0.237 0.000 1.124 57 W HN 0.192 nan 8.180 nan 0.000 0.694 58 G N 1.314 109.964 108.800 -0.249 0.000 2.683 58 G HA2 -0.080 3.881 3.960 0.002 0.000 0.213 58 G HA3 -0.080 3.881 3.960 0.002 0.000 0.213 58 G C 1.166 176.131 174.900 0.109 0.000 1.142 58 G CA 0.971 46.019 45.100 -0.087 0.000 0.793 58 G HN 0.427 nan 8.290 nan 0.000 0.534 59 V N -1.444 118.497 119.914 0.044 0.000 3.623 59 V HA 0.453 4.574 4.120 0.002 0.000 0.271 59 V C 1.116 177.262 176.094 0.087 0.000 1.248 59 V CA 0.058 62.386 62.300 0.047 0.000 1.156 59 V CB -0.522 31.321 31.823 0.034 0.000 0.870 59 V HN 0.194 nan 8.190 nan 0.000 0.453 60 G N -0.087 108.778 108.800 0.109 0.000 2.410 60 G HA2 0.508 4.470 3.960 0.002 0.000 0.330 60 G HA3 0.508 4.470 3.960 0.002 0.000 0.330 60 G C -0.366 174.606 174.900 0.119 0.000 1.142 60 G CA -0.439 44.717 45.100 0.094 0.000 0.902 60 G HN 0.195 nan 8.290 nan 0.000 0.491 61 T N 0.783 115.398 114.554 0.102 0.000 2.870 61 T HA 0.469 4.821 4.350 0.002 0.000 0.300 61 T C 0.972 175.725 174.700 0.087 0.000 0.989 61 T CA 0.426 62.597 62.100 0.118 0.000 1.139 61 T CB 1.184 70.120 68.868 0.113 0.000 0.920 61 T HN 0.705 nan 8.240 nan 0.000 0.537 62 G N 1.129 109.984 108.800 0.092 0.000 2.535 62 G HA2 0.744 4.705 3.960 0.002 0.000 0.303 62 G HA3 0.744 4.705 3.960 0.002 0.000 0.303 62 G C -0.063 174.873 174.900 0.059 0.000 1.237 62 G CA -0.401 44.732 45.100 0.055 0.000 0.986 62 G HN 0.978 nan 8.290 nan 0.000 0.494 63 G N -1.991 106.832 108.800 0.038 0.000 2.749 63 G HA2 0.711 4.672 3.960 0.002 0.000 0.300 63 G HA3 0.711 4.672 3.960 0.002 0.000 0.300 63 G C -0.466 174.460 174.900 0.043 0.000 1.352 63 G CA 0.391 45.514 45.100 0.037 0.000 0.789 63 G HN 1.154 nan 8.290 nan 0.000 0.509 64 T N -3.026 111.559 114.554 0.051 0.000 2.841 64 T HA 0.454 4.805 4.350 0.002 0.000 0.276 64 T C 1.400 176.090 174.700 -0.017 0.000 1.003 64 T CA -0.161 61.976 62.100 0.062 0.000 0.995 64 T CB 1.719 70.692 68.868 0.176 0.000 1.260 64 T HN 0.799 nan 8.240 nan 0.000 0.581 65 R N -0.574 119.852 120.500 -0.124 0.000 2.285 65 R HA 0.097 4.438 4.340 0.002 0.000 0.213 65 R C 1.121 177.211 176.300 -0.349 0.000 1.068 65 R CA 1.116 57.057 56.100 -0.265 0.000 1.004 65 R CB -0.714 29.356 30.300 -0.383 0.000 0.873 65 R HN 0.503 nan 8.270 nan 0.000 0.467 66 F N 0.895 120.844 119.950 -0.001 0.000 2.387 66 F HA 0.383 4.911 4.527 0.002 0.000 0.294 66 F C 1.139 176.899 175.800 -0.067 0.000 1.093 66 F CA 0.538 58.531 58.000 -0.012 0.000 1.420 66 F CB 0.326 39.335 39.000 0.016 0.000 1.086 66 F HN 0.218 nan 8.300 nan 0.000 0.531 67 A N -0.424 122.415 122.820 0.033 0.000 2.544 67 A HA 0.676 4.997 4.320 0.002 0.000 0.291 67 A C -1.245 176.136 177.584 -0.339 0.000 1.055 67 A CA -0.847 51.051 52.037 -0.230 0.000 0.651 67 A CB 1.068 19.811 19.000 -0.427 0.000 1.296 67 A HN 0.049 nan 8.150 nan 0.000 0.431 68 R N 0.129 120.314 120.500 -0.526 0.000 2.533 68 R HA 0.659 5.000 4.340 0.002 0.000 0.288 68 R C -2.175 173.838 176.300 -0.477 0.000 1.039 68 R CA -0.442 55.446 56.100 -0.353 0.000 0.909 68 R CB 0.875 31.083 30.300 -0.153 0.000 1.195 68 R HN 0.577 nan 8.270 nan 0.000 0.438 69 F N 5.694 125.673 119.950 0.048 0.000 2.371 69 F HA 0.340 4.868 4.527 0.002 0.000 0.343 69 F C -1.647 174.179 175.800 0.043 0.000 1.150 69 F CA -2.099 55.927 58.000 0.044 0.000 1.220 69 F CB 0.912 39.940 39.000 0.046 0.000 1.475 69 F HN 0.283 nan 8.300 nan 0.000 0.521 70 P HA 0.145 nan 4.420 nan 0.000 0.268 70 P C 0.414 177.785 177.300 0.118 0.000 1.208 70 P CA 0.163 63.330 63.100 0.111 0.000 0.777 70 P CB 1.383 33.122 31.700 0.065 0.000 0.875 71 G N 1.179 110.040 108.800 0.100 0.000 2.606 71 G HA2 0.535 4.497 3.960 0.002 0.000 0.262 71 G HA3 0.535 4.497 3.960 0.002 0.000 0.262 71 G C -0.350 174.591 174.900 0.069 0.000 1.394 71 G CA -0.360 44.793 45.100 0.088 0.000 1.044 71 G HN 0.672 nan 8.290 nan 0.000 0.553 72 T N -3.697 110.893 114.554 0.060 0.000 2.928 72 T HA 0.480 4.832 4.350 0.002 0.000 0.284 72 T C 1.089 175.813 174.700 0.040 0.000 1.008 72 T CA 0.623 62.748 62.100 0.042 0.000 1.057 72 T CB 1.208 70.094 68.868 0.030 0.000 1.018 72 T HN 2.159 nan 8.240 nan 0.000 0.493 73 G N 1.264 110.078 108.800 0.024 0.000 2.249 73 G HA2 -0.197 3.765 3.960 0.002 0.000 0.273 73 G HA3 -0.197 3.765 3.960 0.002 0.000 0.273 73 G C -0.085 174.839 174.900 0.040 0.000 1.036 73 G CA -0.193 44.916 45.100 0.015 0.000 0.824 73 G HN 0.878 nan 8.290 nan 0.000 0.504 74 E N 0.977 121.205 120.200 0.046 0.000 2.414 74 E HA 0.182 4.533 4.350 0.002 0.000 0.263 74 E C -1.699 174.934 176.600 0.054 0.000 1.000 74 E CA -1.313 55.119 56.400 0.055 0.000 0.914 74 E CB 0.725 30.453 29.700 0.046 0.000 0.948 74 E HN 0.367 nan 8.360 nan 0.000 0.444 75 P HA 0.097 nan 4.420 nan 0.000 0.271 75 P C 0.183 177.521 177.300 0.063 0.000 1.220 75 P CA 0.035 63.181 63.100 0.076 0.000 0.768 75 P CB 0.781 32.537 31.700 0.093 0.000 0.848 76 R N 1.793 122.336 120.500 0.071 0.000 2.115 76 R HA 0.161 4.502 4.340 0.002 0.000 0.226 76 R C 1.390 177.733 176.300 0.071 0.000 1.100 76 R CA 1.352 57.492 56.100 0.065 0.000 0.980 76 R CB -0.047 30.298 30.300 0.074 0.000 0.875 76 R HN 0.692 nan 8.270 nan 0.000 0.445 77 G N -1.016 107.840 108.800 0.093 0.000 2.570 77 G HA2 0.125 4.086 3.960 0.002 0.000 0.310 77 G HA3 0.125 4.086 3.960 0.002 0.000 0.310 77 G C -0.181 174.761 174.900 0.069 0.000 1.266 77 G CA -0.663 44.487 45.100 0.084 0.000 0.825 77 G HN -0.013 nan 8.290 nan 0.000 0.483 78 I N -0.317 120.246 120.570 -0.012 0.000 2.248 78 I HA -0.031 4.140 4.170 0.002 0.000 0.248 78 I C 2.288 178.332 176.117 -0.123 0.000 1.107 78 I CA 1.753 62.995 61.300 -0.098 0.000 1.373 78 I CB -0.421 37.424 38.000 -0.259 0.000 1.055 78 I HN 0.379 nan 8.210 nan 0.000 0.418 79 F N 0.769 120.790 119.950 0.118 0.000 2.146 79 F HA -0.165 4.363 4.527 0.002 0.000 0.298 79 F C 2.391 178.252 175.800 0.101 0.000 1.096 79 F CA 1.568 59.632 58.000 0.106 0.000 1.275 79 F CB -1.054 37.997 39.000 0.085 0.000 1.008 79 F HN 0.116 nan 8.300 nan 0.000 0.480 80 D N 0.212 120.762 120.400 0.249 0.000 2.144 80 D HA -0.119 4.522 4.640 0.002 0.000 0.200 80 D C 2.120 178.516 176.300 0.160 0.000 0.978 80 D CA 1.038 55.148 54.000 0.183 0.000 0.833 80 D CB -0.253 40.632 40.800 0.141 0.000 0.961 80 D HN 0.259 nan 8.370 nan 0.000 0.470 81 K N 0.242 120.723 120.400 0.135 0.000 2.057 81 K HA -0.039 4.282 4.320 0.002 0.000 0.207 81 K C 2.298 178.964 176.600 0.110 0.000 1.049 81 K CA 0.553 56.910 56.287 0.117 0.000 0.931 81 K CB -0.077 32.492 32.500 0.115 0.000 0.714 81 K HN 0.142 nan 8.250 nan 0.000 0.440 82 L N 1.075 122.372 121.223 0.123 0.000 2.083 82 L HA -0.214 4.128 4.340 0.002 0.000 0.209 82 L C 1.840 178.771 176.870 0.102 0.000 1.083 82 L CA 1.052 55.959 54.840 0.111 0.000 0.752 82 L CB -0.470 41.684 42.059 0.159 0.000 0.899 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 D N 0.111 120.600 120.400 0.147 0.000 2.117 83 D HA -0.180 4.461 4.640 0.002 0.000 0.197 83 D C 1.765 178.157 176.300 0.153 0.000 0.987 83 D CA 1.244 55.338 54.000 0.156 0.000 0.829 83 D CB -0.171 40.750 40.800 0.202 0.000 0.961 83 D HN 0.302 nan 8.370 nan 0.000 0.460 84 D N -0.336 120.165 120.400 0.168 0.000 2.149 84 D HA -0.071 4.571 4.640 0.002 0.000 0.201 84 D C 2.155 178.460 176.300 0.008 0.000 0.972 84 D CA 0.394 54.478 54.000 0.141 0.000 0.835 84 D CB -0.503 40.403 40.800 0.175 0.000 0.966 84 D HN 0.210 nan 8.370 nan 0.000 0.476 85 C N 1.094 120.398 119.300 0.007 0.000 2.422 85 C HA -0.004 4.458 4.460 0.002 0.000 0.279 85 C C 2.852 177.803 174.990 -0.065 0.000 1.305 85 C CA 0.642 59.635 59.018 -0.042 0.000 1.757 85 C CB -0.964 26.754 27.740 -0.037 0.000 1.962 85 C HN 0.354 nan 8.230 nan 0.000 0.499 86 A N 0.151 122.942 122.820 -0.048 0.000 1.972 86 A HA -0.086 4.235 4.320 0.002 0.000 0.219 86 A C 2.247 179.784 177.584 -0.079 0.000 1.169 86 A CA 1.920 53.920 52.037 -0.062 0.000 0.635 86 A CB -0.551 18.428 19.000 -0.035 0.000 0.810 86 A HN 0.387 nan 8.150 nan 0.000 0.446 87 V N 0.253 120.092 119.914 -0.125 0.000 2.307 87 V HA -0.260 3.861 4.120 0.002 0.000 0.245 87 V C 2.409 178.428 176.094 -0.125 0.000 1.045 87 V CA 1.998 64.190 62.300 -0.180 0.000 1.024 87 V CB -0.657 30.942 31.823 -0.373 0.000 0.651 87 V HN 0.594 nan 8.190 nan 0.000 0.449 88 I N 0.031 120.522 120.570 -0.131 0.000 2.163 88 I HA -0.305 3.866 4.170 0.002 0.000 0.243 88 I C 2.654 178.725 176.117 -0.078 0.000 1.085 88 I CA 1.916 63.145 61.300 -0.119 0.000 1.347 88 I CB -0.457 37.470 38.000 -0.123 0.000 1.044 88 I HN 0.363 nan 8.210 nan 0.000 0.408 89 Q N 1.268 121.023 119.800 -0.075 0.000 2.050 89 Q HA -0.266 4.075 4.340 0.002 0.000 0.202 89 Q C 2.154 178.134 176.000 -0.034 0.000 0.980 89 Q CA 1.856 57.621 55.803 -0.064 0.000 0.840 89 Q CB -0.456 28.224 28.738 -0.096 0.000 0.898 89 Q HN 0.470 nan 8.270 nan 0.000 0.424 90 Q N -0.589 119.197 119.800 -0.023 0.000 2.061 90 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 90 Q C 2.032 178.043 176.000 0.018 0.000 0.984 90 Q CA 1.797 57.614 55.803 0.023 0.000 0.846 90 Q CB -0.104 28.669 28.738 0.058 0.000 0.902 90 Q HN 0.526 nan 8.270 nan 0.000 0.421 91 L N -0.463 120.757 121.223 -0.004 0.000 2.095 91 L HA -0.085 4.256 4.340 0.002 0.000 0.204 91 L C 2.638 179.507 176.870 -0.002 0.000 1.080 91 L CA 1.585 56.423 54.840 -0.003 0.000 0.759 91 L CB -0.455 41.598 42.059 -0.009 0.000 0.914 91 L HN 0.395 nan 8.230 nan 0.000 0.439 92 T N -4.822 109.727 114.554 -0.008 0.000 3.044 92 T HA 0.030 4.381 4.350 0.002 0.000 0.255 92 T C 1.168 175.893 174.700 0.041 0.000 1.073 92 T CA -0.287 61.818 62.100 0.007 0.000 1.125 92 T CB 0.201 69.067 68.868 -0.004 0.000 0.908 92 T HN 0.123 nan 8.240 nan 0.000 0.480 93 R N 0.300 120.823 120.500 0.039 0.000 3.953 93 R HA -0.157 4.185 4.340 0.002 0.000 0.340 93 R C 0.914 177.316 176.300 0.170 0.000 1.195 93 R CA 0.902 57.046 56.100 0.073 0.000 0.929 93 R CB -2.420 27.934 30.300 0.091 0.000 1.402 93 R HN 0.713 nan 8.270 nan 0.000 0.540 94 A N -0.212 122.696 122.820 0.147 0.000 2.431 94 A HA 0.166 4.487 4.320 0.002 0.000 0.239 94 A C 0.931 178.630 177.584 0.191 0.000 1.230 94 A CA 0.886 53.079 52.037 0.260 0.000 0.928 94 A CB 0.430 19.533 19.000 0.171 0.000 1.006 94 A HN 0.308 nan 8.150 nan 0.000 0.520 95 T N -2.654 111.920 114.554 0.034 0.000 3.630 95 T HA 0.331 4.682 4.350 0.002 0.000 0.238 95 T C -1.828 172.783 174.700 -0.147 0.000 1.195 95 T CA -0.963 61.113 62.100 -0.040 0.000 1.433 95 T CB 0.885 69.729 68.868 -0.041 0.000 0.940 95 T HN 0.105 nan 8.240 nan 0.000 0.641 96 P HA 0.006 nan 4.420 nan 0.000 0.226 96 P C -0.259 176.868 177.300 -0.289 0.000 1.153 96 P CA 0.520 63.411 63.100 -0.348 0.000 0.777 96 P CB 0.214 31.547 31.700 -0.613 0.000 0.794 97 N N -0.324 118.238 118.700 -0.230 0.000 2.269 97 N HA 0.315 5.056 4.740 0.002 0.000 0.304 97 N C -0.860 174.564 175.510 -0.143 0.000 1.072 97 N CA -0.609 52.319 53.050 -0.203 0.000 0.802 97 N CB 2.827 41.227 38.487 -0.145 0.000 1.348 97 N HN -0.245 nan 8.380 nan 0.000 0.484 98 V N 0.502 120.324 119.914 -0.154 0.000 2.547 98 V HA 0.386 4.507 4.120 0.002 0.000 0.299 98 V C 0.311 176.465 176.094 0.100 0.000 1.040 98 V CA -0.640 61.634 62.300 -0.044 0.000 0.913 98 V CB 1.848 33.650 31.823 -0.035 0.000 0.992 98 V HN 0.616 nan 8.190 nan 0.000 0.449 99 S N 3.686 119.446 115.700 0.101 0.000 2.429 99 S HA 0.661 5.133 4.470 0.002 0.000 0.302 99 S C -0.650 174.161 174.600 0.352 0.000 1.115 99 S CA -0.491 57.831 58.200 0.204 0.000 1.095 99 S CB 0.354 63.652 63.200 0.163 0.000 0.987 99 S HN 0.430 nan 8.310 nan 0.000 0.474 100 L N 4.771 126.208 121.223 0.358 0.000 2.399 100 L HA 0.504 4.846 4.340 0.002 0.000 0.266 100 L C 0.417 177.518 176.870 0.387 0.000 1.114 100 L CA -0.045 55.019 54.840 0.374 0.000 0.804 100 L CB 0.826 43.005 42.059 0.200 0.000 1.146 100 L HN 0.633 nan 8.230 nan 0.000 0.451 101 H N 3.543 122.813 119.070 0.333 0.000 2.609 101 H HA 0.481 5.038 4.556 0.002 0.000 0.344 101 H C -1.066 174.253 175.328 -0.016 0.000 1.040 101 H CA -0.569 55.522 56.048 0.070 0.000 1.216 101 H CB 1.485 31.188 29.762 -0.099 0.000 1.529 101 H HN 0.230 nan 8.280 nan 0.000 0.519 102 I N 6.679 127.260 120.570 0.018 0.000 2.460 102 I HA 0.193 4.364 4.170 0.002 0.000 0.298 102 I C -1.530 174.583 176.117 -0.006 0.000 0.989 102 I CA -2.715 58.604 61.300 0.031 0.000 1.173 102 I CB 1.725 39.713 38.000 -0.020 0.000 1.338 102 I HN 0.457 nan 8.210 nan 0.000 0.456 103 P HA -0.056 nan 4.420 nan 0.000 0.245 103 P C 1.170 178.581 177.300 0.186 0.000 1.212 103 P CA 0.605 63.755 63.100 0.085 0.000 0.774 103 P CB 0.202 31.953 31.700 0.085 0.000 0.999 104 W N 2.089 123.440 121.300 0.085 0.000 2.304 104 W HA -0.143 4.518 4.660 0.002 0.000 0.315 104 W C 1.079 177.641 176.519 0.072 0.000 1.233 104 W CA 1.252 58.639 57.345 0.070 0.000 1.261 104 W CB -1.896 27.609 29.460 0.074 0.000 1.150 104 W HN 0.122 nan 8.180 nan 0.000 0.494 105 D N -0.257 120.335 120.400 0.320 0.000 2.358 105 D HA 0.021 4.662 4.640 0.002 0.000 0.224 105 D C 0.397 176.730 176.300 0.056 0.000 1.123 105 D CA 0.117 54.215 54.000 0.163 0.000 0.833 105 D CB -0.329 40.581 40.800 0.183 0.000 0.946 105 D HN 0.083 nan 8.370 nan 0.000 0.505 106 K N 1.196 121.643 120.400 0.077 0.000 2.451 106 K HA 0.311 4.632 4.320 0.002 0.000 0.280 106 K C -0.401 176.210 176.600 0.019 0.000 1.020 106 K CA 0.074 56.383 56.287 0.037 0.000 1.008 106 K CB 0.390 32.923 32.500 0.056 0.000 0.917 106 K HN 0.081 nan 8.250 nan 0.000 0.478 107 A N 3.507 126.329 122.820 0.003 0.000 2.515 107 A HA 0.153 4.474 4.320 0.002 0.000 0.292 107 A C -1.691 175.922 177.584 0.050 0.000 1.065 107 A CA -0.900 51.161 52.037 0.040 0.000 0.641 107 A CB 0.611 19.602 19.000 -0.015 0.000 1.306 107 A HN 0.792 nan 8.150 nan 0.000 0.441 108 D N 0.805 121.270 120.400 0.109 0.000 2.451 108 D HA 0.316 4.958 4.640 0.002 0.000 0.254 108 D C -1.481 174.857 176.300 0.063 0.000 1.204 108 D CA -0.705 53.344 54.000 0.083 0.000 0.896 108 D CB 0.834 41.694 40.800 0.101 0.000 1.136 108 D HN 0.113 nan 8.370 nan 0.000 0.499 109 P HA -0.212 nan 4.420 nan 0.000 0.217 109 P C 0.874 178.175 177.300 0.001 0.000 1.151 109 P CA 1.568 64.647 63.100 -0.034 0.000 0.849 109 P CB 0.176 31.852 31.700 -0.041 0.000 0.787 110 K N -0.268 120.152 120.400 0.033 0.000 2.026 110 K HA -0.177 4.145 4.320 0.002 0.000 0.208 110 K C 2.095 178.749 176.600 0.091 0.000 1.048 110 K CA 1.460 57.777 56.287 0.051 0.000 0.929 110 K CB -0.412 32.113 32.500 0.042 0.000 0.713 110 K HN 0.277 nan 8.250 nan 0.000 0.439 111 E N 0.975 121.252 120.200 0.128 0.000 2.051 111 E HA -0.181 4.170 4.350 0.002 0.000 0.192 111 E C 2.170 178.962 176.600 0.321 0.000 0.991 111 E CA 1.022 57.544 56.400 0.203 0.000 0.799 111 E CB -0.167 29.695 29.700 0.270 0.000 0.748 111 E HN 0.205 nan 8.360 nan 0.000 0.449 112 L N 0.889 122.277 121.223 0.276 0.000 1.990 112 L HA -0.262 4.079 4.340 0.002 0.000 0.213 112 L C 2.614 179.674 176.870 0.317 0.000 1.072 112 L CA 1.372 56.341 54.840 0.216 0.000 0.755 112 L CB -0.491 41.483 42.059 -0.141 0.000 0.889 112 L HN 0.043 nan 8.230 nan 0.000 0.432 113 K N 0.351 120.864 120.400 0.187 0.000 2.063 113 K HA -0.161 4.161 4.320 0.002 0.000 0.208 113 K C 1.995 178.746 176.600 0.251 0.000 1.048 113 K CA 1.654 58.126 56.287 0.308 0.000 0.928 113 K CB -0.421 32.172 32.500 0.154 0.000 0.713 113 K HN 0.284 nan 8.250 nan 0.000 0.442 114 A N 0.427 123.354 122.820 0.179 0.000 1.902 114 A HA -0.141 4.180 4.320 0.002 0.000 0.217 114 A C 2.196 179.858 177.584 0.131 0.000 1.181 114 A CA 1.849 53.961 52.037 0.124 0.000 0.623 114 A CB -0.571 18.482 19.000 0.088 0.000 0.818 114 A HN 0.293 nan 8.150 nan 0.000 0.443 115 R N 0.036 120.657 120.500 0.201 0.000 2.075 115 R HA -0.025 4.317 4.340 0.002 0.000 0.232 115 R C 2.157 178.548 176.300 0.151 0.000 1.126 115 R CA 1.792 58.009 56.100 0.195 0.000 0.963 115 R CB -1.357 29.153 30.300 0.350 0.000 0.858 115 R HN 0.399 nan 8.270 nan 0.000 0.435 116 G N 0.355 109.276 108.800 0.202 0.000 2.421 116 G HA2 -0.251 3.711 3.960 0.002 0.000 0.216 116 G HA3 -0.251 3.711 3.960 0.002 0.000 0.216 116 G C 1.018 175.893 174.900 -0.042 0.000 1.171 116 G CA 1.006 46.115 45.100 0.014 0.000 0.775 116 G HN 0.343 nan 8.290 nan 0.000 0.543 117 D N 1.136 121.549 120.400 0.021 0.000 2.123 117 D HA -0.080 4.562 4.640 0.002 0.000 0.196 117 D C 2.804 179.080 176.300 -0.040 0.000 0.992 117 D CA 1.291 55.284 54.000 -0.013 0.000 0.833 117 D CB -0.393 40.420 40.800 0.021 0.000 0.954 117 D HN 0.330 nan 8.370 nan 0.000 0.455 118 A N 0.494 123.302 122.820 -0.021 0.000 1.969 118 A HA -0.059 4.262 4.320 0.002 0.000 0.218 118 A C 2.269 179.797 177.584 -0.093 0.000 1.169 118 A CA 0.727 52.734 52.037 -0.050 0.000 0.635 118 A CB -0.495 18.491 19.000 -0.022 0.000 0.810 118 A HN 0.205 nan 8.150 nan 0.000 0.445 119 L N -1.418 119.760 121.223 -0.075 0.000 2.567 119 L HA 0.221 4.562 4.340 0.002 0.000 0.225 119 L C 1.483 178.272 176.870 -0.135 0.000 1.119 119 L CA 0.485 55.266 54.840 -0.099 0.000 0.871 119 L CB -0.083 41.945 42.059 -0.051 0.000 1.036 119 L HN 0.548 nan 8.230 nan 0.000 0.459 120 G N 1.112 109.830 108.800 -0.136 0.000 2.182 120 G HA2 -0.250 3.712 3.960 0.002 0.000 0.248 120 G HA3 -0.250 3.712 3.960 0.002 0.000 0.248 120 G C -0.216 174.578 174.900 -0.176 0.000 1.042 120 G CA -0.117 44.896 45.100 -0.145 0.000 0.775 120 G HN 0.214 nan 8.290 nan 0.000 0.501 121 L N -0.401 120.695 121.223 -0.211 0.000 2.362 121 L HA 0.819 5.161 4.340 0.002 0.000 0.271 121 L C 0.976 177.582 176.870 -0.440 0.000 1.002 121 L CA -0.574 54.082 54.840 -0.307 0.000 0.818 121 L CB 2.054 43.922 42.059 -0.319 0.000 1.298 121 L HN 0.245 nan 8.230 nan 0.000 0.420 122 G N 0.520 109.047 108.800 -0.455 0.000 2.705 122 G HA2 0.707 4.669 3.960 0.002 0.000 0.299 122 G HA3 0.707 4.669 3.960 0.002 0.000 0.299 122 G C -1.526 172.969 174.900 -0.675 0.000 1.315 122 G CA -0.363 44.467 45.100 -0.450 0.000 1.045 122 G HN 0.262 nan 8.290 nan 0.000 0.517 123 F N 0.213 120.142 119.950 -0.036 0.000 2.460 123 F HA 0.349 4.878 4.527 0.002 0.000 0.341 123 F C 0.438 176.213 175.800 -0.042 0.000 1.130 123 F CA -0.913 57.074 58.000 -0.022 0.000 0.962 123 F CB 1.987 40.987 39.000 0.001 0.000 1.171 123 F HN 0.376 nan 8.300 nan 0.000 0.436 124 D N 1.456 121.929 120.400 0.122 0.000 2.399 124 D HA 0.470 5.112 4.640 0.002 0.000 0.288 124 D C 0.037 176.368 176.300 0.051 0.000 1.197 124 D CA -0.218 53.814 54.000 0.053 0.000 1.081 124 D CB 1.163 41.993 40.800 0.050 0.000 1.139 124 D HN 0.578 nan 8.370 nan 0.000 0.554 125 A N 0.663 123.518 122.820 0.058 0.000 2.540 125 A HA 0.135 4.456 4.320 0.002 0.000 0.239 125 A C 0.566 178.210 177.584 0.100 0.000 1.061 125 A CA 0.148 52.216 52.037 0.051 0.000 0.758 125 A CB 0.023 19.141 19.000 0.197 0.000 0.991 125 A HN 0.402 nan 8.150 nan 0.000 0.502 126 M N 2.338 121.970 119.600 0.053 0.000 2.242 126 M HA 0.204 4.685 4.480 0.002 0.000 0.344 126 M C 0.044 176.375 176.300 0.052 0.000 1.140 126 M CA 0.189 55.536 55.300 0.079 0.000 1.160 126 M CB 0.276 32.943 32.600 0.110 0.000 1.491 126 M HN 0.669 nan 8.290 nan 0.000 0.459 127 N N 1.053 119.715 118.700 -0.063 0.000 2.399 127 N HA 0.333 5.075 4.740 0.002 0.000 0.284 127 N C -0.922 174.331 175.510 -0.427 0.000 1.025 127 N CA -0.237 52.644 53.050 -0.282 0.000 0.885 127 N CB 1.871 40.003 38.487 -0.592 0.000 1.339 127 N HN 0.613 nan 8.380 nan 0.000 0.487 128 S N 1.494 117.071 115.700 -0.205 0.000 2.646 128 S HA 0.364 4.835 4.470 0.002 0.000 0.276 128 S C -0.072 174.526 174.600 -0.004 0.000 1.222 128 S CA -0.776 57.399 58.200 -0.042 0.000 1.014 128 S CB 1.692 64.910 63.200 0.031 0.000 0.991 128 S HN 0.541 nan 8.310 nan 0.000 0.533 129 N N 0.879 119.599 118.700 0.033 0.000 2.617 129 N HA 0.261 5.003 4.740 0.002 0.000 0.263 129 N C -0.659 174.395 175.510 -0.759 0.000 1.074 129 N CA -0.385 52.336 53.050 -0.548 0.000 0.841 129 N CB 1.324 39.348 38.487 -0.771 0.000 1.221 129 N HN 0.859 nan 8.380 nan 0.000 0.529 130 T N 0.069 114.213 114.554 -0.684 0.000 3.380 130 T HA 0.223 4.575 4.350 0.002 0.000 0.289 130 T C 0.375 174.693 174.700 -0.637 0.000 1.012 130 T CA -0.491 61.071 62.100 -0.896 0.000 0.944 130 T CB -1.205 67.024 68.868 -1.065 0.000 1.172 130 T HN 0.262 nan 8.240 nan 0.000 0.502 131 F N 0.370 120.162 119.950 -0.263 0.000 2.688 131 F HA 0.664 5.192 4.527 0.002 0.000 0.310 131 F C 0.139 175.936 175.800 -0.004 0.000 1.098 131 F CA -1.099 56.796 58.000 -0.175 0.000 1.228 131 F CB -0.213 38.641 39.000 -0.244 0.000 1.042 131 F HN 0.306 nan 8.300 nan 0.000 0.557 132 S N -1.255 114.400 115.700 -0.075 0.000 2.570 132 S HA 0.523 4.994 4.470 0.002 0.000 0.270 132 S C -1.735 172.893 174.600 0.046 0.000 1.149 132 S CA -0.912 57.315 58.200 0.044 0.000 0.837 132 S CB 2.195 65.424 63.200 0.047 0.000 1.124 132 S HN 0.008 nan 8.310 nan 0.000 0.465 133 D N 1.124 121.541 120.400 0.029 0.000 2.168 133 D HA 0.711 5.353 4.640 0.002 0.000 0.246 133 D C -0.030 176.250 176.300 -0.034 0.000 1.050 133 D CA -0.027 53.948 54.000 -0.043 0.000 0.857 133 D CB 1.754 42.508 40.800 -0.076 0.000 1.169 133 D HN 0.855 nan 8.370 nan 0.000 0.453 134 A N 2.749 125.531 122.820 -0.063 0.000 2.294 134 A HA 0.675 4.996 4.320 0.002 0.000 0.330 134 A C -2.376 175.185 177.584 -0.038 0.000 1.133 134 A CA -1.419 50.601 52.037 -0.028 0.000 0.836 134 A CB 0.333 19.316 19.000 -0.028 0.000 1.190 134 A HN 0.324 nan 8.150 nan 0.000 0.492 135 P HA 0.282 nan 4.420 nan 0.000 0.265 135 P C 0.946 178.225 177.300 -0.036 0.000 1.193 135 P CA 1.912 64.999 63.100 -0.020 0.000 0.765 135 P CB 0.583 32.282 31.700 -0.001 0.000 0.823 136 G N 1.458 110.229 108.800 -0.049 0.000 2.168 136 G HA2 -0.321 3.641 3.960 0.002 0.000 0.263 136 G HA3 -0.321 3.641 3.960 0.002 0.000 0.263 136 G C 0.294 175.140 174.900 -0.090 0.000 0.977 136 G CA 0.009 45.073 45.100 -0.060 0.000 0.659 136 G HN 0.672 nan 8.290 nan 0.000 0.533 137 Q N 0.035 119.767 119.800 -0.112 0.000 2.311 137 Q HA 0.573 4.914 4.340 0.002 0.000 0.272 137 Q C 1.736 177.608 176.000 -0.214 0.000 1.012 137 Q CA 0.570 56.275 55.803 -0.164 0.000 0.891 137 Q CB 0.736 29.350 28.738 -0.207 0.000 1.201 137 Q HN 0.656 nan 8.270 nan 0.000 0.391 138 A N 5.158 127.822 122.820 -0.262 0.000 1.898 138 A HA -0.075 4.247 4.320 0.002 0.000 0.216 138 A C 0.227 177.441 177.584 -0.618 0.000 1.181 138 A CA 1.047 52.828 52.037 -0.426 0.000 0.620 138 A CB -0.018 18.694 19.000 -0.480 0.000 0.819 138 A HN 0.802 nan 8.150 nan 0.000 0.442 139 H N -0.730 118.199 119.070 -0.235 0.000 2.529 139 H HA 0.431 4.989 4.556 0.002 0.000 0.348 139 H C -0.628 174.436 175.328 -0.440 0.000 1.079 139 H CA -0.529 55.352 56.048 -0.279 0.000 1.198 139 H CB 1.534 31.135 29.762 -0.268 0.000 1.521 139 H HN 0.249 nan 8.280 nan 0.000 0.514 140 S N 1.667 117.249 115.700 -0.198 0.000 2.580 140 S HA 0.086 4.558 4.470 0.002 0.000 0.274 140 S C 0.060 174.546 174.600 -0.191 0.000 1.329 140 S CA -0.351 57.704 58.200 -0.242 0.000 1.036 140 S CB 0.270 63.411 63.200 -0.097 0.000 0.919 140 S HN 0.456 nan 8.310 nan 0.000 0.515 141 Y N 2.503 122.799 120.300 -0.008 0.000 2.571 141 Y HA 0.318 4.869 4.550 0.002 0.000 0.275 141 Y C 1.774 177.689 175.900 0.025 0.000 1.179 141 Y CA -0.522 57.598 58.100 0.033 0.000 1.242 141 Y CB -0.425 38.019 38.460 -0.028 0.000 1.126 141 Y HN 0.731 nan 8.280 nan 0.000 0.524 142 K N -0.006 120.424 120.400 0.050 0.000 2.074 142 K HA -0.217 4.104 4.320 0.002 0.000 0.209 142 K C 0.195 176.652 176.600 -0.238 0.000 1.048 142 K CA 1.877 58.050 56.287 -0.190 0.000 0.926 142 K CB -0.143 32.076 32.500 -0.468 0.000 0.713 142 K HN 0.310 nan 8.250 nan 0.000 0.444 143 Y N -0.214 120.193 120.300 0.177 0.000 2.658 143 Y HA 0.350 4.902 4.550 0.002 0.000 0.276 143 Y C 0.596 176.487 175.900 -0.016 0.000 1.167 143 Y CA 0.107 58.225 58.100 0.030 0.000 1.230 143 Y CB 1.045 39.443 38.460 -0.103 0.000 1.144 143 Y HN 0.299 nan 8.280 nan 0.000 0.529 144 G N -0.608 108.351 108.800 0.264 0.000 2.354 144 G HA2 0.210 4.172 3.960 0.002 0.000 0.582 144 G HA3 0.210 4.172 3.960 0.002 0.000 0.582 144 G C -0.003 175.108 174.900 0.352 0.000 1.316 144 G CA -0.223 45.008 45.100 0.218 0.000 0.995 144 G HN 0.316 nan 8.290 nan 0.000 0.573 145 S N -1.373 114.425 115.700 0.163 0.000 4.585 145 S HA 0.339 4.811 4.470 0.002 0.000 0.155 145 S C 1.991 176.631 174.600 0.066 0.000 0.954 145 S CA 0.581 58.803 58.200 0.037 0.000 1.213 145 S CB -0.211 62.666 63.200 -0.538 0.000 1.901 145 S HN 0.931 nan 8.310 nan 0.000 0.805 146 L N 2.837 124.050 121.223 -0.017 0.000 2.265 146 L HA 0.056 4.397 4.340 0.002 0.000 0.215 146 L C 2.069 178.985 176.870 0.076 0.000 1.117 146 L CA 1.487 56.322 54.840 -0.008 0.000 0.782 146 L CB -0.495 41.506 42.059 -0.096 0.000 0.914 146 L HN 0.715 nan 8.230 nan 0.000 0.441 147 S N -3.328 112.465 115.700 0.156 0.000 2.650 147 S HA 0.059 4.530 4.470 0.002 0.000 0.240 147 S C 0.646 175.342 174.600 0.160 0.000 1.007 147 S CA -0.617 57.690 58.200 0.179 0.000 0.984 147 S CB -0.288 63.048 63.200 0.227 0.000 0.910 147 S HN 0.291 nan 8.310 nan 0.000 0.509 148 H N 2.870 121.992 119.070 0.087 0.000 2.948 148 H HA 0.064 4.622 4.556 0.003 0.000 0.351 148 H C 1.621 176.986 175.328 0.061 0.000 1.079 148 H CA 1.676 57.782 56.048 0.096 0.000 1.407 148 H CB 1.481 31.314 29.762 0.118 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 1.031 115.630 114.554 0.075 0.000 2.915 149 T HA -0.166 4.186 4.350 0.002 0.000 0.269 149 T C 0.939 175.753 174.700 0.191 0.000 1.071 149 T CA 0.660 62.820 62.100 0.100 0.000 1.132 149 T CB -0.095 68.769 68.868 -0.007 0.000 0.878 149 T HN 0.452 nan 8.240 nan 0.000 0.479 150 N N 1.116 120.073 118.700 0.428 0.000 2.411 150 N HA 0.514 5.255 4.740 0.002 0.000 0.259 150 N C 1.148 176.656 175.510 -0.004 0.000 1.103 150 N CA 0.349 53.477 53.050 0.130 0.000 0.954 150 N CB 1.020 39.502 38.487 -0.008 0.000 1.085 150 N HN 0.217 nan 8.380 nan 0.000 0.485 151 A N 4.132 126.934 122.820 -0.030 0.000 1.917 151 A HA -0.173 4.148 4.320 0.002 0.000 0.219 151 A C 2.112 179.632 177.584 -0.107 0.000 1.182 151 A CA 2.035 54.043 52.037 -0.048 0.000 0.633 151 A CB -1.251 17.727 19.000 -0.038 0.000 0.819 151 A HN 0.790 nan 8.150 nan 0.000 0.448 152 A N -1.246 121.455 122.820 -0.199 0.000 1.972 152 A HA -0.082 4.240 4.320 0.002 0.000 0.219 152 A C 2.277 179.645 177.584 -0.361 0.000 1.169 152 A CA 2.283 54.144 52.037 -0.294 0.000 0.635 152 A CB -1.160 17.562 19.000 -0.463 0.000 0.810 152 A HN 0.458 nan 8.150 nan 0.000 0.446 153 T N -0.432 113.857 114.554 -0.441 0.000 2.821 153 T HA -0.096 4.256 4.350 0.002 0.000 0.267 153 T C 2.052 176.732 174.700 -0.032 0.000 1.046 153 T CA 1.337 63.258 62.100 -0.300 0.000 1.139 153 T CB -0.196 68.324 68.868 -0.579 0.000 0.871 153 T HN 0.517 nan 8.240 nan 0.000 0.454 154 R N 1.108 121.593 120.500 -0.026 0.000 2.066 154 R HA 0.058 4.400 4.340 0.002 0.000 0.232 154 R C 2.878 179.184 176.300 0.011 0.000 1.131 154 R CA 1.262 57.377 56.100 0.024 0.000 0.955 154 R CB -0.556 29.755 30.300 0.017 0.000 0.851 154 R HN 0.355 nan 8.270 nan 0.000 0.432 155 A N 1.357 124.169 122.820 -0.013 0.000 1.908 155 A HA -0.278 4.043 4.320 0.002 0.000 0.218 155 A C 2.157 179.759 177.584 0.030 0.000 1.181 155 A CA 1.646 53.680 52.037 -0.004 0.000 0.627 155 A CB -0.623 18.367 19.000 -0.017 0.000 0.818 155 A HN 0.422 nan 8.150 nan 0.000 0.445 156 Q N -0.579 119.256 119.800 0.059 0.000 2.084 156 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 156 Q C 2.160 178.257 176.000 0.162 0.000 0.978 156 Q CA 1.718 57.587 55.803 0.111 0.000 0.844 156 Q CB -0.353 28.467 28.738 0.137 0.000 0.898 156 Q HN 0.600 nan 8.270 nan 0.000 0.426 157 A N -0.026 122.902 122.820 0.181 0.000 1.898 157 A HA -0.110 4.211 4.320 0.002 0.000 0.216 157 A C 2.211 179.834 177.584 0.065 0.000 1.181 157 A CA 1.413 53.521 52.037 0.118 0.000 0.620 157 A CB -0.675 18.315 19.000 -0.017 0.000 0.819 157 A HN 0.305 nan 8.150 nan 0.000 0.442 158 V N 0.135 120.064 119.914 0.025 0.000 2.295 158 V HA -0.244 3.877 4.120 0.002 0.000 0.246 158 V C 2.645 178.736 176.094 -0.004 0.000 1.049 158 V CA 2.440 64.733 62.300 -0.012 0.000 1.024 158 V CB -0.693 31.112 31.823 -0.030 0.000 0.648 158 V HN 0.705 nan 8.190 nan 0.000 0.447 159 E N 0.036 120.248 120.200 0.021 0.000 2.085 159 E HA -0.275 4.076 4.350 0.002 0.000 0.194 159 E C 2.231 178.840 176.600 0.015 0.000 0.994 159 E CA 1.865 58.272 56.400 0.010 0.000 0.801 159 E CB -0.567 29.150 29.700 0.028 0.000 0.743 159 E HN 0.747 nan 8.360 nan 0.000 0.453 160 H N 0.075 119.133 119.070 -0.019 0.000 2.352 160 H HA -0.086 4.472 4.556 0.002 0.000 0.299 160 H C 1.659 176.953 175.328 -0.057 0.000 1.097 160 H CA 1.695 57.725 56.048 -0.030 0.000 1.311 160 H CB 0.031 29.788 29.762 -0.009 0.000 1.377 160 H HN 0.203 nan 8.280 nan 0.000 0.504 161 N N 0.617 119.237 118.700 -0.133 0.000 2.188 161 N HA -0.103 4.638 4.740 0.002 0.000 0.184 161 N C 2.335 177.732 175.510 -0.187 0.000 1.018 161 N CA 0.804 53.745 53.050 -0.180 0.000 0.858 161 N CB 0.011 38.455 38.487 -0.071 0.000 0.989 161 N HN 0.388 nan 8.380 nan 0.000 0.426 162 L N 1.181 122.314 121.223 -0.150 0.000 2.093 162 L HA -0.115 4.226 4.340 0.002 0.000 0.208 162 L C 2.453 179.213 176.870 -0.182 0.000 1.085 162 L CA 0.988 55.732 54.840 -0.160 0.000 0.755 162 L CB -0.362 41.624 42.059 -0.123 0.000 0.904 162 L HN 0.213 nan 8.230 nan 0.000 0.435 163 E N -0.217 119.875 120.200 -0.181 0.000 2.110 163 E HA -0.229 4.123 4.350 0.002 0.000 0.193 163 E C 2.314 178.797 176.600 -0.194 0.000 0.988 163 E CA 1.440 57.737 56.400 -0.172 0.000 0.804 163 E CB 0.035 29.643 29.700 -0.153 0.000 0.745 163 E HN 0.541 nan 8.360 nan 0.000 0.458 164 C N 0.324 119.470 119.300 -0.257 0.000 2.425 164 C HA -0.071 4.390 4.460 0.002 0.000 0.277 164 C C 2.504 177.440 174.990 -0.090 0.000 1.280 164 C CA 0.332 59.235 59.018 -0.192 0.000 1.744 164 C CB -0.785 26.817 27.740 -0.230 0.000 1.989 164 C HN 0.492 nan 8.230 nan 0.000 0.491 165 I N 0.619 121.093 120.570 -0.160 0.000 2.315 165 I HA -0.140 4.031 4.170 0.002 0.000 0.248 165 I C 2.551 178.469 176.117 -0.332 0.000 1.117 165 I CA 1.202 62.309 61.300 -0.322 0.000 1.404 165 I CB -0.513 37.177 38.000 -0.518 0.000 1.071 165 I HN 0.319 nan 8.210 nan 0.000 0.419 166 E N 0.799 120.859 120.200 -0.233 0.000 2.077 166 E HA -0.160 4.191 4.350 0.002 0.000 0.193 166 E C 2.307 178.845 176.600 -0.103 0.000 0.989 166 E CA 1.157 57.450 56.400 -0.178 0.000 0.800 166 E CB -0.120 29.494 29.700 -0.142 0.000 0.746 166 E HN 0.394 nan 8.360 nan 0.000 0.452 167 I N 0.557 121.080 120.570 -0.078 0.000 2.226 167 I HA -0.139 4.032 4.170 0.002 0.000 0.245 167 I C 2.417 178.529 176.117 -0.008 0.000 1.100 167 I CA 1.354 62.623 61.300 -0.053 0.000 1.374 167 I CB -1.649 36.313 38.000 -0.063 0.000 1.057 167 I HN 0.075 nan 8.210 nan 0.000 0.413 168 G N 1.117 109.974 108.800 0.096 0.000 2.422 168 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 168 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 168 G C 1.782 176.888 174.900 0.344 0.000 1.146 168 G CA 0.394 45.661 45.100 0.278 0.000 0.769 168 G HN 0.365 nan 8.290 nan 0.000 0.547 169 K N 0.623 121.175 120.400 0.253 0.000 2.097 169 K HA 0.053 4.375 4.320 0.002 0.000 0.206 169 K C 2.837 179.496 176.600 0.098 0.000 1.049 169 K CA 0.974 57.374 56.287 0.188 0.000 0.933 169 K CB -0.191 32.277 32.500 -0.054 0.000 0.717 169 K HN 0.271 nan 8.250 nan 0.000 0.442 170 A N 1.697 124.536 122.820 0.032 0.000 2.067 170 A HA -0.067 4.255 4.320 0.002 0.000 0.219 170 A C 1.949 179.534 177.584 0.001 0.000 1.158 170 A CA 1.000 53.040 52.037 0.005 0.000 0.661 170 A CB -0.563 18.423 19.000 -0.023 0.000 0.801 170 A HN 0.488 nan 8.150 nan 0.000 0.452 171 I N -6.354 114.207 120.570 -0.014 0.000 4.082 171 I HA 0.544 4.716 4.170 0.002 0.000 0.337 171 I C 1.044 177.221 176.117 0.100 0.000 1.352 171 I CA 0.552 61.816 61.300 -0.060 0.000 1.097 171 I CB 0.472 38.217 38.000 -0.424 0.000 1.048 171 I HN 0.274 nan 8.210 nan 0.000 0.393 172 G N 1.459 110.331 108.800 0.120 0.000 2.163 172 G HA2 -0.264 3.697 3.960 0.002 0.000 0.213 172 G HA3 -0.264 3.697 3.960 0.002 0.000 0.213 172 G C 0.312 175.266 174.900 0.090 0.000 0.991 172 G CA 0.226 45.406 45.100 0.133 0.000 0.653 172 G HN 0.539 nan 8.290 nan 0.000 0.518 173 S N -0.328 115.423 115.700 0.083 0.000 2.600 173 S HA 0.616 5.088 4.470 0.002 0.000 0.265 173 S C 0.923 175.224 174.600 -0.497 0.000 1.325 173 S CA 0.340 58.469 58.200 -0.118 0.000 1.002 173 S CB 0.746 63.900 63.200 -0.077 0.000 0.921 173 S HN 0.196 nan 8.310 nan 0.000 0.554 174 K N 1.108 120.917 120.400 -0.984 0.000 2.644 174 K HA 0.468 4.790 4.320 0.002 0.000 0.198 174 K C -0.667 174.872 176.600 -1.768 0.000 1.113 174 K CA -0.020 55.302 56.287 -1.609 0.000 1.073 174 K CB 0.735 32.832 32.500 -0.671 0.000 0.811 174 K HN 0.605 nan 8.250 nan 0.000 0.508 175 A N 0.691 122.483 122.820 -1.714 0.000 2.599 175 A HA 0.636 4.957 4.320 0.002 0.000 0.294 175 A C -2.156 175.212 177.584 -0.360 0.000 1.055 175 A CA -0.742 50.794 52.037 -0.836 0.000 0.683 175 A CB 1.221 19.892 19.000 -0.548 0.000 1.278 175 A HN 0.092 nan 8.150 nan 0.000 0.412 176 L N 0.730 121.908 121.223 -0.075 0.000 2.362 176 L HA 0.821 5.162 4.340 0.002 0.000 0.275 176 L C -0.487 176.422 176.870 0.065 0.000 0.998 176 L CA 0.266 55.157 54.840 0.085 0.000 0.820 176 L CB 2.151 44.304 42.059 0.157 0.000 1.270 176 L HN 0.656 nan 8.230 nan 0.000 0.415 177 T N 4.528 119.172 114.554 0.151 0.000 2.771 177 T HA 0.582 4.933 4.350 0.002 0.000 0.281 177 T C -0.751 174.062 174.700 0.187 0.000 0.982 177 T CA -0.311 61.935 62.100 0.244 0.000 0.978 177 T CB 1.235 70.294 68.868 0.318 0.000 0.930 177 T HN 0.364 nan 8.240 nan 0.000 0.447 178 V N 4.559 124.600 119.914 0.210 0.000 2.313 178 V HA 0.463 4.584 4.120 0.002 0.000 0.278 178 V C -0.914 175.345 176.094 0.275 0.000 1.017 178 V CA -0.957 61.460 62.300 0.196 0.000 0.823 178 V CB 0.823 32.732 31.823 0.144 0.000 1.010 178 V HN 0.907 nan 8.190 nan 0.000 0.443 179 W N 8.386 129.765 121.300 0.131 0.000 2.683 179 W HA 0.808 5.469 4.660 0.002 0.000 0.329 179 W C -0.808 175.799 176.519 0.147 0.000 1.037 179 W CA -0.904 56.509 57.345 0.113 0.000 1.232 179 W CB 1.323 30.833 29.460 0.083 0.000 1.390 179 W HN 0.593 nan 8.180 nan 0.000 0.465 180 I N 2.832 122.851 120.570 -0.918 0.000 2.892 180 I HA 0.805 4.977 4.170 0.002 0.000 0.306 180 I C 0.816 176.181 176.117 -1.253 0.000 1.078 180 I CA -1.163 59.625 61.300 -0.854 0.000 1.032 180 I CB 2.137 39.944 38.000 -0.321 0.000 1.229 180 I HN 0.645 nan 8.210 nan 0.000 0.435 181 G N 1.309 109.606 108.800 -0.839 0.000 2.939 181 G HA2 0.038 3.999 3.960 0.002 0.000 0.210 181 G HA3 0.038 3.999 3.960 0.002 0.000 0.210 181 G C 0.036 174.757 174.900 -0.298 0.000 1.160 181 G CA -0.126 44.629 45.100 -0.576 0.000 0.770 181 G HN 0.741 nan 8.290 nan 0.000 0.543 182 D N 0.838 121.097 120.400 -0.237 0.000 2.752 182 D HA 0.389 5.030 4.640 0.002 0.000 0.225 182 D C 0.941 177.185 176.300 -0.093 0.000 1.104 182 D CA 1.896 55.835 54.000 -0.103 0.000 0.832 182 D CB 0.693 41.467 40.800 -0.043 0.000 1.161 182 D HN 0.392 nan 8.370 nan 0.000 0.505 183 G N 0.107 108.891 108.800 -0.027 0.000 2.360 183 G HA2 0.505 4.467 3.960 0.002 0.000 0.276 183 G HA3 0.505 4.467 3.960 0.002 0.000 0.276 183 G C -1.367 173.579 174.900 0.076 0.000 1.256 183 G CA -0.157 44.942 45.100 -0.001 0.000 0.890 183 G HN 0.808 nan 8.290 nan 0.000 0.486 184 S N -1.263 114.510 115.700 0.121 0.000 2.588 184 S HA 0.658 5.129 4.470 0.002 0.000 0.275 184 S C -0.346 174.373 174.600 0.200 0.000 1.130 184 S CA -0.691 57.633 58.200 0.207 0.000 0.855 184 S CB 2.219 65.609 63.200 0.317 0.000 1.116 184 S HN 0.424 nan 8.310 nan 0.000 0.472 185 N N -0.454 118.329 118.700 0.140 0.000 2.220 185 N HA 0.423 5.164 4.740 0.002 0.000 0.195 185 N C -1.418 173.794 175.510 -0.495 0.000 1.123 185 N CA 0.219 53.193 53.050 -0.127 0.000 0.874 185 N CB 0.046 38.371 38.487 -0.271 0.000 0.995 185 N HN 0.589 nan 8.380 nan 0.000 0.498 186 F N -0.119 119.904 119.950 0.121 0.000 2.578 186 F HA 0.455 4.983 4.527 0.001 0.000 0.311 186 F C -2.292 173.297 175.800 -0.352 0.000 1.094 186 F CA -2.469 55.459 58.000 -0.120 0.000 0.923 186 F CB 1.854 40.818 39.000 -0.060 0.000 1.230 186 F HN -0.303 nan 8.300 nan 0.000 0.450 187 P HA 0.230 nan 4.420 nan 0.000 0.268 187 P C 0.681 177.878 177.300 -0.172 0.000 1.204 187 P CA 1.210 63.965 63.100 -0.574 0.000 0.768 187 P CB 0.774 32.181 31.700 -0.488 0.000 0.842 188 G N 2.294 111.014 108.800 -0.134 0.000 2.320 188 G HA2 -0.372 3.590 3.960 0.002 0.000 0.242 188 G HA3 -0.372 3.590 3.960 0.002 0.000 0.242 188 G C 1.304 176.162 174.900 -0.071 0.000 1.033 188 G CA 0.529 45.561 45.100 -0.114 0.000 0.620 188 G HN 0.570 nan 8.290 nan 0.000 0.517 189 Q N 0.663 120.464 119.800 0.003 0.000 2.112 189 Q HA 0.055 4.396 4.340 0.002 0.000 0.206 189 Q C 0.906 176.912 176.000 0.009 0.000 0.987 189 Q CA 1.837 57.662 55.803 0.036 0.000 0.858 189 Q CB -0.101 28.736 28.738 0.166 0.000 0.905 189 Q HN 0.562 nan 8.270 nan 0.000 0.420 190 S N 0.701 116.417 115.700 0.027 0.000 2.536 190 S HA 0.301 4.773 4.470 0.002 0.000 0.298 190 S C -0.862 173.675 174.600 -0.106 0.000 1.083 190 S CA -0.911 57.297 58.200 0.015 0.000 0.995 190 S CB 1.565 64.843 63.200 0.130 0.000 1.058 190 S HN 0.332 nan 8.310 nan 0.000 0.488 191 N N 1.876 120.534 118.700 -0.070 0.000 2.439 191 N HA 0.159 4.901 4.740 0.002 0.000 0.249 191 N C 0.341 175.867 175.510 0.026 0.000 1.003 191 N CA -0.350 52.626 53.050 -0.123 0.000 0.942 191 N CB 0.143 38.598 38.487 -0.053 0.000 1.115 191 N HN 0.372 nan 8.380 nan 0.000 0.505 192 F N 2.170 122.147 119.950 0.045 0.000 2.063 192 F HA -0.202 4.326 4.527 0.002 0.000 0.298 192 F C 2.450 178.287 175.800 0.061 0.000 1.109 192 F CA 1.272 59.288 58.000 0.027 0.000 1.212 192 F CB -1.290 37.707 39.000 -0.005 0.000 0.973 192 F HN 0.424 nan 8.300 nan 0.000 0.480 193 T N 0.012 114.725 114.554 0.265 0.000 2.737 193 T HA -0.147 4.204 4.350 0.002 0.000 0.265 193 T C 2.105 176.916 174.700 0.185 0.000 1.038 193 T CA 1.444 63.674 62.100 0.217 0.000 1.144 193 T CB -0.239 68.717 68.868 0.147 0.000 0.866 193 T HN 0.175 nan 8.240 nan 0.000 0.434 194 R N 1.053 121.627 120.500 0.123 0.000 2.081 194 R HA 0.029 4.370 4.340 0.002 0.000 0.235 194 R C 2.812 179.182 176.300 0.117 0.000 1.131 194 R CA 1.269 57.422 56.100 0.089 0.000 0.960 194 R CB -0.490 29.839 30.300 0.049 0.000 0.856 194 R HN 0.351 nan 8.270 nan 0.000 0.436 195 A N 0.870 123.780 122.820 0.150 0.000 1.902 195 A HA -0.192 4.129 4.320 0.002 0.000 0.217 195 A C 1.933 179.670 177.584 0.254 0.000 1.181 195 A CA 1.111 53.250 52.037 0.170 0.000 0.623 195 A CB -0.577 18.523 19.000 0.165 0.000 0.818 195 A HN 0.320 nan 8.150 nan 0.000 0.443 196 F N 1.078 121.072 119.950 0.073 0.000 2.186 196 F HA -0.069 4.459 4.527 0.003 0.000 0.299 196 F C 2.132 177.999 175.800 0.112 0.000 1.090 196 F CA 1.646 59.685 58.000 0.065 0.000 1.307 196 F CB -0.551 38.455 39.000 0.010 0.000 1.019 196 F HN 0.399 nan 8.300 nan 0.000 0.489 197 E N -0.194 120.037 120.200 0.051 0.000 2.077 197 E HA -0.223 4.129 4.350 0.002 0.000 0.193 197 E C 2.336 178.913 176.600 -0.038 0.000 0.989 197 E CA 1.252 57.608 56.400 -0.072 0.000 0.800 197 E CB -0.196 29.495 29.700 -0.015 0.000 0.746 197 E HN 0.417 nan 8.360 nan 0.000 0.452 198 R N -0.070 120.455 120.500 0.042 0.000 2.081 198 R HA -0.171 4.170 4.340 0.002 0.000 0.235 198 R C 2.370 178.698 176.300 0.047 0.000 1.131 198 R CA 1.454 57.580 56.100 0.043 0.000 0.960 198 R CB -0.489 29.857 30.300 0.077 0.000 0.856 198 R HN 0.278 nan 8.270 nan 0.000 0.436 199 Y N 1.783 122.076 120.300 -0.011 0.000 2.145 199 Y HA -0.208 4.344 4.550 0.003 0.000 0.286 199 Y C 2.019 177.870 175.900 -0.082 0.000 1.145 199 Y CA 1.508 59.606 58.100 -0.004 0.000 1.148 199 Y CB -0.373 38.150 38.460 0.105 0.000 0.981 199 Y HN -0.066 nan 8.280 nan 0.000 0.507 200 L N -0.726 120.476 121.223 -0.036 0.000 2.042 200 L HA -0.262 4.079 4.340 0.002 0.000 0.210 200 L C 2.861 179.613 176.870 -0.198 0.000 1.076 200 L CA 1.745 56.471 54.840 -0.189 0.000 0.749 200 L CB -0.867 40.988 42.059 -0.341 0.000 0.893 200 L HN 0.285 nan 8.230 nan 0.000 0.432 201 S N -0.501 115.108 115.700 -0.152 0.000 2.368 201 S HA -0.164 4.307 4.470 0.002 0.000 0.225 201 S C 2.102 176.624 174.600 -0.130 0.000 1.030 201 S CA 1.220 59.346 58.200 -0.123 0.000 0.999 201 S CB -0.068 63.082 63.200 -0.084 0.000 0.844 201 S HN 0.438 nan 8.310 nan 0.000 0.459 202 A N 1.722 124.448 122.820 -0.155 0.000 1.898 202 A HA 0.047 4.369 4.320 0.002 0.000 0.216 202 A C 2.258 179.724 177.584 -0.197 0.000 1.181 202 A CA 1.467 53.409 52.037 -0.158 0.000 0.620 202 A CB -0.569 18.337 19.000 -0.157 0.000 0.819 202 A HN 0.539 nan 8.150 nan 0.000 0.442 203 M N -0.310 119.102 119.600 -0.313 0.000 2.213 203 M HA -0.109 4.372 4.480 0.002 0.000 0.263 203 M C 2.439 178.675 176.300 -0.107 0.000 1.062 203 M CA 1.407 56.549 55.300 -0.264 0.000 1.105 203 M CB -1.352 31.017 32.600 -0.385 0.000 1.385 203 M HN 0.509 nan 8.290 nan 0.000 0.417 204 A N 0.089 122.837 122.820 -0.121 0.000 1.933 204 A HA -0.169 4.152 4.320 0.002 0.000 0.218 204 A C 2.061 179.633 177.584 -0.019 0.000 1.175 204 A CA 1.569 53.557 52.037 -0.082 0.000 0.628 204 A CB -0.588 18.340 19.000 -0.120 0.000 0.814 204 A HN 0.565 nan 8.150 nan 0.000 0.444 205 E N -0.352 119.820 120.200 -0.048 0.000 2.106 205 E HA -0.119 4.233 4.350 0.002 0.000 0.192 205 E C 1.862 178.447 176.600 -0.025 0.000 0.984 205 E CA 1.118 57.497 56.400 -0.036 0.000 0.806 205 E CB -0.261 29.408 29.700 -0.052 0.000 0.750 205 E HN 0.711 nan 8.360 nan 0.000 0.458 206 I N 0.296 120.845 120.570 -0.034 0.000 2.252 206 I HA -0.270 3.902 4.170 0.002 0.000 0.245 206 I C 2.374 178.481 176.117 -0.018 0.000 1.102 206 I CA 0.955 62.228 61.300 -0.045 0.000 1.385 206 I CB -0.275 37.690 38.000 -0.058 0.000 1.064 206 I HN 0.120 nan 8.210 nan 0.000 0.414 207 Y N 2.235 122.480 120.300 -0.092 0.000 2.207 207 Y HA -0.273 4.279 4.550 0.002 0.000 0.287 207 Y C 2.386 178.239 175.900 -0.079 0.000 1.156 207 Y CA 1.677 59.732 58.100 -0.075 0.000 1.182 207 Y CB -0.194 38.226 38.460 -0.066 0.000 0.979 207 Y HN 0.010 nan 8.280 nan 0.000 0.521 208 K N -0.940 119.540 120.400 0.134 0.000 2.280 208 K HA -0.084 4.237 4.320 0.002 0.000 0.202 208 K C 1.888 178.449 176.600 -0.064 0.000 1.047 208 K CA 0.937 57.255 56.287 0.051 0.000 0.942 208 K CB -0.392 32.123 32.500 0.025 0.000 0.739 208 K HN 0.433 nan 8.250 nan 0.000 0.457 209 G N 0.649 109.381 108.800 -0.114 0.000 3.141 209 G HA2 0.102 4.063 3.960 0.002 0.000 0.218 209 G HA3 0.102 4.063 3.960 0.002 0.000 0.218 209 G C 0.227 174.959 174.900 -0.281 0.000 1.170 209 G CA -0.301 44.691 45.100 -0.180 0.000 0.769 209 G HN 0.016 nan 8.290 nan 0.000 0.546 210 L N 1.331 122.377 121.223 -0.295 0.000 2.331 210 L HA 0.315 4.657 4.340 0.002 0.000 0.278 210 L C -2.022 174.659 176.870 -0.317 0.000 1.106 210 L CA -1.845 52.779 54.840 -0.360 0.000 0.824 210 L CB 1.426 43.263 42.059 -0.370 0.000 1.142 210 L HN -0.098 nan 8.230 nan 0.000 0.443 211 P HA 0.035 nan 4.420 nan 0.000 0.273 211 P C 0.027 177.282 177.300 -0.075 0.000 1.250 211 P CA -0.376 62.581 63.100 -0.239 0.000 0.793 211 P CB 0.597 32.108 31.700 -0.316 0.000 1.011 212 D N 0.430 120.809 120.400 -0.035 0.000 2.218 212 D HA -0.145 4.496 4.640 0.002 0.000 0.204 212 D C 0.761 177.081 176.300 0.034 0.000 0.976 212 D CA 1.369 55.365 54.000 -0.006 0.000 0.853 212 D CB -0.224 40.575 40.800 -0.002 0.000 0.939 212 D HN 0.543 nan 8.370 nan 0.000 0.481 213 D N -1.447 119.011 120.400 0.096 0.000 2.424 213 D HA -0.039 4.602 4.640 0.002 0.000 0.220 213 D C 0.107 176.486 176.300 0.131 0.000 1.150 213 D CA -0.439 53.618 54.000 0.095 0.000 0.831 213 D CB -0.504 40.343 40.800 0.079 0.000 0.981 213 D HN 0.039 nan 8.370 nan 0.000 0.500 214 W N 1.246 122.464 121.300 -0.138 0.000 2.497 214 W HA 0.515 5.176 4.660 0.002 0.000 0.359 214 W C 0.468 176.841 176.519 -0.244 0.000 1.131 214 W CA -0.634 56.602 57.345 -0.181 0.000 1.280 214 W CB 1.225 30.568 29.460 -0.196 0.000 1.319 214 W HN -0.399 nan 8.180 nan 0.000 0.626 215 K N 1.475 121.767 120.400 -0.179 0.000 2.385 215 K HA 0.604 4.925 4.320 0.002 0.000 0.248 215 K C -1.780 174.500 176.600 -0.534 0.000 0.955 215 K CA -1.294 54.758 56.287 -0.391 0.000 0.816 215 K CB 2.360 34.511 32.500 -0.581 0.000 1.250 215 K HN 0.224 nan 8.250 nan 0.000 0.434 216 L N 3.025 123.988 121.223 -0.433 0.000 2.319 216 L HA 0.496 4.837 4.340 0.002 0.000 0.281 216 L C -1.728 175.038 176.870 -0.172 0.000 1.005 216 L CA -0.263 54.417 54.840 -0.266 0.000 0.828 216 L CB 0.496 42.516 42.059 -0.065 0.000 1.227 216 L HN 0.373 nan 8.230 nan 0.000 0.415 217 F N 2.961 122.957 119.950 0.077 0.000 2.411 217 F HA 0.568 5.096 4.527 0.002 0.000 0.352 217 F C 0.586 176.446 175.800 0.100 0.000 1.123 217 F CA -0.857 57.185 58.000 0.071 0.000 1.044 217 F CB 1.552 40.570 39.000 0.029 0.000 1.135 217 F HN 0.531 nan 8.300 nan 0.000 0.461 218 S N 1.684 117.579 115.700 0.326 0.000 2.489 218 S HA 0.522 4.993 4.470 0.002 0.000 0.291 218 S C -0.613 174.128 174.600 0.236 0.000 1.151 218 S CA -0.888 57.483 58.200 0.286 0.000 1.082 218 S CB 1.939 65.327 63.200 0.315 0.000 1.019 218 S HN 0.690 nan 8.310 nan 0.000 0.492 219 E N 2.617 122.955 120.200 0.230 0.000 2.165 219 E HA 0.204 4.556 4.350 0.002 0.000 0.266 219 E C -0.352 176.384 176.600 0.226 0.000 0.889 219 E CA -0.766 55.725 56.400 0.152 0.000 0.756 219 E CB 0.627 30.408 29.700 0.134 0.000 1.131 219 E HN 0.921 nan 8.360 nan 0.000 0.411 220 H N 3.150 122.313 119.070 0.155 0.000 2.505 220 H HA 0.520 5.078 4.556 0.002 0.000 0.355 220 H C -0.859 174.556 175.328 0.146 0.000 1.179 220 H CA -0.688 55.426 56.048 0.111 0.000 1.343 220 H CB 1.400 31.199 29.762 0.061 0.000 1.501 220 H HN 0.369 nan 8.280 nan 0.000 0.569 221 K N 2.917 123.398 120.400 0.136 0.000 2.571 221 K HA 0.099 4.421 4.320 0.002 0.000 0.252 221 K C 0.671 177.251 176.600 -0.035 0.000 0.956 221 K CA -0.583 55.669 56.287 -0.057 0.000 0.822 221 K CB 2.532 34.929 32.500 -0.171 0.000 1.286 221 K HN 0.708 nan 8.250 nan 0.000 0.439 222 M N 3.402 122.990 119.600 -0.020 0.000 2.108 222 M HA -0.117 4.365 4.480 0.002 0.000 0.261 222 M C -0.450 175.943 176.300 0.156 0.000 1.066 222 M CA 1.727 57.081 55.300 0.089 0.000 1.107 222 M CB 0.111 32.845 32.600 0.224 0.000 1.356 222 M HN 0.619 nan 8.290 nan 0.000 0.406 223 Y N -2.527 117.722 120.300 -0.084 0.000 2.713 223 Y HA 0.500 5.052 4.550 0.003 0.000 0.335 223 Y C -1.141 174.681 175.900 -0.131 0.000 1.222 223 Y CA -1.750 56.289 58.100 -0.101 0.000 1.061 223 Y CB 0.278 38.737 38.460 -0.000 0.000 1.314 223 Y HN 0.311 nan 8.280 nan 0.000 0.453 224 E N 1.741 121.789 120.200 -0.253 0.000 7.504 224 E HA -0.111 4.240 4.350 0.002 0.000 0.337 224 E C -2.390 174.086 176.600 -0.206 0.000 0.701 224 E CA 0.479 56.648 56.400 -0.384 0.000 1.302 224 E CB 0.194 29.772 29.700 -0.202 0.000 0.927 224 E HN 0.661 nan 8.360 nan 0.000 0.263 225 P HA -0.013 nan 4.420 nan 0.000 0.233 225 P C 0.219 177.021 177.300 -0.830 0.000 1.167 225 P CA 1.099 63.937 63.100 -0.437 0.000 0.770 225 P CB 0.219 31.829 31.700 -0.150 0.000 0.837 226 A N -0.211 122.267 122.820 -0.571 0.000 2.328 226 A HA 0.415 4.737 4.320 0.002 0.000 0.284 226 A C -0.076 177.206 177.584 -0.503 0.000 1.160 226 A CA -0.371 51.407 52.037 -0.432 0.000 0.818 226 A CB -0.285 18.607 19.000 -0.180 0.000 1.087 226 A HN -0.033 nan 8.150 nan 0.000 0.504 227 F N 1.141 121.125 119.950 0.056 0.000 2.639 227 F HA 0.206 4.735 4.527 0.003 0.000 0.302 227 F C 0.886 176.711 175.800 0.042 0.000 1.097 227 F CA 0.109 58.136 58.000 0.045 0.000 1.294 227 F CB -0.057 38.945 39.000 0.003 0.000 1.027 227 F HN 0.806 nan 8.300 nan 0.000 0.550 228 Y N -0.139 120.192 120.300 0.053 0.000 2.921 228 Y HA 0.358 4.909 4.550 0.003 0.000 0.246 228 Y C 0.527 176.452 175.900 0.041 0.000 1.030 228 Y CA 0.329 58.452 58.100 0.039 0.000 1.338 228 Y CB 0.252 38.731 38.460 0.033 0.000 1.493 228 Y HN -0.146 nan 8.280 nan 0.000 0.452 229 S N -0.132 115.428 115.700 -0.233 0.000 2.564 229 S HA 0.758 5.230 4.470 0.002 0.000 0.274 229 S C -1.077 173.435 174.600 -0.148 0.000 1.124 229 S CA -0.405 57.599 58.200 -0.327 0.000 0.869 229 S CB 2.175 65.199 63.200 -0.293 0.000 1.105 229 S HN 0.116 nan 8.310 nan 0.000 0.472 230 T N 2.166 116.599 114.554 -0.202 0.000 2.886 230 T HA 0.422 4.774 4.350 0.002 0.000 0.292 230 T C 1.225 175.792 174.700 -0.221 0.000 1.012 230 T CA -0.634 61.366 62.100 -0.166 0.000 0.982 230 T CB 1.629 70.411 68.868 -0.142 0.000 1.018 230 T HN 0.521 nan 8.240 nan 0.000 0.451 231 V N 2.649 122.444 119.914 -0.198 0.000 2.233 231 V HA -0.084 4.038 4.120 0.002 0.000 0.247 231 V C 1.328 177.175 176.094 -0.413 0.000 1.050 231 V CA 1.460 63.601 62.300 -0.265 0.000 1.010 231 V CB -0.274 31.435 31.823 -0.189 0.000 0.637 231 V HN 0.730 nan 8.190 nan 0.000 0.444 232 V N 3.204 122.905 119.914 -0.355 0.000 2.125 232 V HA 0.117 4.239 4.120 0.002 0.000 0.263 232 V C 1.360 177.369 176.094 -0.141 0.000 1.365 232 V CA 0.032 62.158 62.300 -0.291 0.000 1.276 232 V CB 0.418 32.111 31.823 -0.216 0.000 1.350 232 V HN 0.638 nan 8.190 nan 0.000 0.487 233 Q N 2.002 121.683 119.800 -0.199 0.000 2.212 233 Q HA -0.018 4.324 4.340 0.002 0.000 0.199 233 Q C 0.194 176.181 176.000 -0.022 0.000 0.950 233 Q CA 1.512 57.244 55.803 -0.119 0.000 0.863 233 Q CB 0.441 29.058 28.738 -0.202 0.000 0.944 233 Q HN 0.773 nan 8.270 nan 0.000 0.465 234 D N -1.975 118.370 120.400 -0.092 0.000 2.664 234 D HA 0.032 4.673 4.640 0.002 0.000 0.292 234 D C 0.833 176.871 176.300 -0.437 0.000 1.214 234 D CA -0.523 53.398 54.000 -0.132 0.000 0.932 234 D CB -0.882 39.868 40.800 -0.083 0.000 1.420 234 D HN 0.141 nan 8.370 nan 0.000 0.471 235 W N 0.621 121.452 121.300 -0.782 0.000 2.421 235 W HA 0.111 4.772 4.660 0.002 0.000 0.270 235 W C 0.970 177.357 176.519 -0.220 0.000 1.233 235 W CA 1.049 58.016 57.345 -0.630 0.000 1.226 235 W CB -1.253 27.966 29.460 -0.401 0.000 1.121 235 W HN 0.444 nan 8.180 nan 0.000 0.579 236 G N 1.600 109.790 108.800 -1.016 0.000 2.414 236 G HA2 -0.242 3.719 3.960 0.002 0.000 0.215 236 G HA3 -0.242 3.719 3.960 0.002 0.000 0.215 236 G C 1.505 176.147 174.900 -0.430 0.000 1.188 236 G CA 2.055 46.587 45.100 -0.947 0.000 0.783 236 G HN 0.281 nan 8.290 nan 0.000 0.537 237 T N 1.054 115.383 114.554 -0.374 0.000 2.746 237 T HA -0.138 4.213 4.350 0.002 0.000 0.267 237 T C 2.337 176.969 174.700 -0.113 0.000 1.039 237 T CA 1.280 63.187 62.100 -0.322 0.000 1.142 237 T CB -0.282 68.278 68.868 -0.513 0.000 0.866 237 T HN 0.234 nan 8.240 nan 0.000 0.444 238 N N 0.468 119.122 118.700 -0.077 0.000 2.166 238 N HA -0.117 4.624 4.740 0.002 0.000 0.186 238 N C 1.562 177.142 175.510 0.117 0.000 1.019 238 N CA 1.132 54.233 53.050 0.086 0.000 0.856 238 N CB -0.439 38.158 38.487 0.184 0.000 0.993 238 N HN 0.494 nan 8.380 nan 0.000 0.426 239 Y N 1.079 121.364 120.300 -0.026 0.000 2.145 239 Y HA -0.042 4.509 4.550 0.002 0.000 0.286 239 Y C 2.141 178.050 175.900 0.014 0.000 1.145 239 Y CA 1.364 59.464 58.100 0.000 0.000 1.148 239 Y CB -0.462 37.920 38.460 -0.130 0.000 0.981 239 Y HN 0.038 nan 8.280 nan 0.000 0.507 240 L N -0.399 120.784 121.223 -0.067 0.000 2.079 240 L HA -0.259 4.082 4.340 0.002 0.000 0.210 240 L C 2.397 179.253 176.870 -0.023 0.000 1.081 240 L CA 1.475 56.286 54.840 -0.047 0.000 0.752 240 L CB -0.583 41.565 42.059 0.147 0.000 0.896 240 L HN 0.294 nan 8.230 nan 0.000 0.433 241 I N -0.227 120.405 120.570 0.104 0.000 2.113 241 I HA -0.284 3.888 4.170 0.002 0.000 0.238 241 I C 2.831 178.960 176.117 0.020 0.000 1.070 241 I CA 1.273 62.656 61.300 0.140 0.000 1.332 241 I CB -0.505 37.672 38.000 0.295 0.000 1.044 241 I HN 0.189 nan 8.210 nan 0.000 0.402 242 A N 0.050 122.865 122.820 -0.008 0.000 1.908 242 A HA -0.302 4.019 4.320 0.002 0.000 0.218 242 A C 2.229 179.739 177.584 -0.124 0.000 1.181 242 A CA 2.072 54.099 52.037 -0.016 0.000 0.627 242 A CB -0.661 18.357 19.000 0.029 0.000 0.818 242 A HN 0.434 nan 8.150 nan 0.000 0.445 243 Q N -0.398 119.206 119.800 -0.327 0.000 2.079 243 Q HA -0.095 4.246 4.340 0.002 0.000 0.200 243 Q C 2.008 177.904 176.000 -0.173 0.000 0.974 243 Q CA 2.489 58.107 55.803 -0.308 0.000 0.840 243 Q CB -0.835 27.581 28.738 -0.537 0.000 0.898 243 Q HN 0.580 nan 8.270 nan 0.000 0.430 244 T N 0.764 115.220 114.554 -0.163 0.000 2.812 244 T HA -0.023 4.328 4.350 0.002 0.000 0.264 244 T C 1.719 176.304 174.700 -0.191 0.000 1.042 244 T CA 1.179 63.190 62.100 -0.148 0.000 1.140 244 T CB -0.187 68.596 68.868 -0.141 0.000 0.870 244 T HN 0.197 nan 8.240 nan 0.000 0.445 245 L N 0.199 121.306 121.223 -0.193 0.000 1.994 245 L HA 0.199 4.541 4.340 0.002 0.000 0.208 245 L C 1.537 178.039 176.870 -0.613 0.000 1.071 245 L CA 1.074 55.706 54.840 -0.348 0.000 0.745 245 L CB -0.721 41.252 42.059 -0.142 0.000 0.892 245 L HN 0.525 nan 8.230 nan 0.000 0.431 246 G N -2.788 105.854 108.800 -0.264 0.000 2.368 246 G HA2 0.035 3.997 3.960 0.002 0.000 0.302 246 G HA3 0.035 3.997 3.960 0.002 0.000 0.302 246 G C -2.634 172.359 174.900 0.154 0.000 1.329 246 G CA -0.547 44.477 45.100 -0.127 0.000 0.935 246 G HN -0.247 nan 8.290 nan 0.000 0.590 247 P HA -0.025 nan 4.420 nan 0.000 0.217 247 P C 1.491 178.904 177.300 0.188 0.000 1.148 247 P CA 1.383 64.586 63.100 0.171 0.000 0.828 247 P CB 0.118 31.902 31.700 0.141 0.000 0.783 248 K N -1.154 119.392 120.400 0.243 0.000 2.459 248 K HA 0.214 4.535 4.320 0.002 0.000 0.193 248 K C 0.669 177.327 176.600 0.096 0.000 1.030 248 K CA -0.049 56.285 56.287 0.079 0.000 1.026 248 K CB 0.108 32.507 32.500 -0.168 0.000 0.809 248 K HN 0.075 nan 8.250 nan 0.000 0.504 249 A N 1.718 124.698 122.820 0.267 0.000 2.276 249 A HA 0.346 4.667 4.320 0.002 0.000 0.316 249 A C -0.514 177.203 177.584 0.222 0.000 1.229 249 A CA -0.451 51.725 52.037 0.232 0.000 0.851 249 A CB 0.622 19.795 19.000 0.288 0.000 1.165 249 A HN 0.104 nan 8.150 nan 0.000 0.513 250 Q N 0.341 120.321 119.800 0.300 0.000 2.605 250 Q HA 0.510 4.852 4.340 0.002 0.000 0.296 250 Q C -1.353 174.856 176.000 0.348 0.000 1.056 250 Q CA -0.834 55.175 55.803 0.342 0.000 0.778 250 Q CB 2.214 31.201 28.738 0.416 0.000 1.497 250 Q HN 0.771 nan 8.270 nan 0.000 0.443 251 C N 1.218 120.651 119.300 0.222 0.000 2.341 251 C HA 0.590 5.051 4.460 0.002 0.000 0.338 251 C C -0.178 174.788 174.990 -0.040 0.000 1.257 251 C CA -0.709 58.408 59.018 0.165 0.000 1.883 251 C CB -0.264 27.615 27.740 0.230 0.000 2.334 251 C HN 0.558 nan 8.230 nan 0.000 0.524 252 L N 2.844 124.021 121.223 -0.077 0.000 2.307 252 L HA 0.544 4.885 4.340 0.002 0.000 0.284 252 L C -0.586 176.105 176.870 -0.298 0.000 1.023 252 L CA -0.347 54.299 54.840 -0.324 0.000 0.810 252 L CB 1.461 43.287 42.059 -0.389 0.000 1.231 252 L HN 0.454 nan 8.230 nan 0.000 0.423 253 V N 2.625 122.303 119.914 -0.393 0.000 2.328 253 V HA 0.209 4.331 4.120 0.002 0.000 0.278 253 V C -0.191 175.753 176.094 -0.249 0.000 1.021 253 V CA -0.579 61.575 62.300 -0.244 0.000 0.838 253 V CB 1.459 33.172 31.823 -0.183 0.000 0.999 253 V HN 0.615 nan 8.190 nan 0.000 0.447 254 D N 4.513 124.691 120.400 -0.370 0.000 2.329 254 D HA 0.288 4.930 4.640 0.002 0.000 0.232 254 D C 1.195 177.365 176.300 -0.216 0.000 1.088 254 D CA -0.385 53.349 54.000 -0.444 0.000 0.835 254 D CB 1.703 41.831 40.800 -1.120 0.000 1.078 254 D HN 0.365 nan 8.370 nan 0.000 0.495 255 L N 2.981 124.172 121.223 -0.055 0.000 2.064 255 L HA -0.178 4.163 4.340 0.002 0.000 0.216 255 L C 2.045 179.016 176.870 0.169 0.000 1.077 255 L CA 1.793 56.688 54.840 0.093 0.000 0.766 255 L CB -0.539 41.557 42.059 0.061 0.000 0.890 255 L HN 0.482 nan 8.230 nan 0.000 0.435 256 G N -2.407 106.421 108.800 0.048 0.000 3.262 256 G HA2 -0.028 3.933 3.960 0.002 0.000 0.228 256 G HA3 -0.028 3.933 3.960 0.002 0.000 0.228 256 G C 0.765 175.772 174.900 0.178 0.000 1.197 256 G CA -0.268 44.906 45.100 0.122 0.000 0.819 256 G HN 0.550 nan 8.290 nan 0.000 0.531 257 H N -0.204 118.756 119.070 -0.183 0.000 2.507 257 H HA 0.192 4.750 4.556 0.002 0.000 0.294 257 H C -0.004 175.068 175.328 -0.427 0.000 1.064 257 H CA -0.516 55.319 56.048 -0.356 0.000 1.138 257 H CB 0.428 29.907 29.762 -0.473 0.000 1.515 257 H HN 0.341 nan 8.280 nan 0.000 0.547 258 H N -0.043 119.144 119.070 0.194 0.000 2.710 258 H HA 0.453 5.011 4.556 0.002 0.000 0.361 258 H C 0.093 175.527 175.328 0.176 0.000 1.175 258 H CA -0.821 55.342 56.048 0.191 0.000 1.206 258 H CB 1.555 31.413 29.762 0.160 0.000 1.750 258 H HN 0.232 nan 8.280 nan 0.000 0.553 259 A N 2.122 125.110 122.820 0.280 0.000 2.448 259 A HA 0.235 4.556 4.320 0.002 0.000 0.239 259 A C -2.139 175.549 177.584 0.174 0.000 1.080 259 A CA -1.030 51.130 52.037 0.204 0.000 0.779 259 A CB -0.670 18.418 19.000 0.146 0.000 1.026 259 A HN 0.406 nan 8.150 nan 0.000 0.499 260 P HA 0.068 nan 4.420 nan 0.000 0.264 260 P C -0.012 177.336 177.300 0.079 0.000 1.183 260 P CA 0.570 63.733 63.100 0.105 0.000 0.763 260 P CB 0.225 31.978 31.700 0.089 0.000 0.807 261 N N -1.340 117.396 118.700 0.060 0.000 2.936 261 N HA -0.138 4.603 4.740 0.002 0.000 0.236 261 N C -0.382 175.146 175.510 0.031 0.000 0.930 261 N CA 1.178 54.251 53.050 0.038 0.000 0.966 261 N CB -2.332 36.175 38.487 0.033 0.000 1.090 261 N HN 0.387 nan 8.380 nan 0.000 0.592 262 T N 1.766 116.349 114.554 0.050 0.000 2.946 262 T HA -0.032 4.319 4.350 0.002 0.000 0.311 262 T C 0.809 175.486 174.700 -0.038 0.000 1.063 262 T CA -0.052 62.065 62.100 0.028 0.000 1.139 262 T CB 0.576 69.489 68.868 0.075 0.000 0.994 262 T HN 0.148 nan 8.240 nan 0.000 0.547 263 N N 3.158 121.820 118.700 -0.064 0.000 2.555 263 N HA 0.113 4.855 4.740 0.002 0.000 0.244 263 N C 1.022 176.423 175.510 -0.183 0.000 1.114 263 N CA -0.164 52.825 53.050 -0.102 0.000 0.963 263 N CB 0.007 38.443 38.487 -0.086 0.000 1.276 263 N HN 0.557 nan 8.380 nan 0.000 0.510 264 I N 1.869 122.310 120.570 -0.216 0.000 2.315 264 I HA -0.234 3.937 4.170 0.002 0.000 0.248 264 I C 2.222 178.196 176.117 -0.239 0.000 1.117 264 I CA 0.770 61.879 61.300 -0.318 0.000 1.404 264 I CB -0.021 37.796 38.000 -0.305 0.000 1.071 264 I HN 0.525 nan 8.210 nan 0.000 0.419 265 E N 1.507 121.599 120.200 -0.180 0.000 2.204 265 E HA -0.298 4.054 4.350 0.002 0.000 0.195 265 E C 2.086 178.584 176.600 -0.171 0.000 0.990 265 E CA 1.368 57.674 56.400 -0.156 0.000 0.821 265 E CB -0.644 28.958 29.700 -0.163 0.000 0.750 265 E HN 0.584 nan 8.360 nan 0.000 0.477 266 M N 0.819 120.298 119.600 -0.202 0.000 2.156 266 M HA -0.052 4.429 4.480 0.002 0.000 0.264 266 M C 2.272 178.357 176.300 -0.358 0.000 1.067 266 M CA 1.216 56.383 55.300 -0.222 0.000 1.131 266 M CB -0.049 32.438 32.600 -0.189 0.000 1.368 266 M HN 0.009 nan 8.290 nan 0.000 0.416 267 I N -0.228 120.044 120.570 -0.497 0.000 2.208 267 I HA -0.289 3.882 4.170 0.002 0.000 0.245 267 I C 2.233 178.048 176.117 -0.504 0.000 1.097 267 I CA 1.148 61.949 61.300 -0.832 0.000 1.363 267 I CB -0.523 36.996 38.000 -0.801 0.000 1.051 267 I HN 0.164 nan 8.210 nan 0.000 0.413 268 V N 1.119 120.883 119.914 -0.249 0.000 2.287 268 V HA -0.348 3.774 4.120 0.002 0.000 0.248 268 V C 2.745 178.798 176.094 -0.068 0.000 1.053 268 V CA 2.161 64.420 62.300 -0.069 0.000 1.027 268 V CB -1.123 30.775 31.823 0.124 0.000 0.646 268 V HN 0.526 nan 8.190 nan 0.000 0.447 269 A N -0.207 122.547 122.820 -0.109 0.000 1.908 269 A HA -0.212 4.109 4.320 0.002 0.000 0.218 269 A C 2.359 179.903 177.584 -0.067 0.000 1.181 269 A CA 1.620 53.606 52.037 -0.086 0.000 0.627 269 A CB -0.482 18.459 19.000 -0.098 0.000 0.818 269 A HN 0.419 nan 8.150 nan 0.000 0.445 270 R N -0.426 119.985 120.500 -0.148 0.000 2.081 270 R HA -0.055 4.286 4.340 0.002 0.000 0.235 270 R C 2.086 178.453 176.300 0.111 0.000 1.131 270 R CA 1.308 57.373 56.100 -0.059 0.000 0.960 270 R CB -0.948 29.125 30.300 -0.378 0.000 0.856 270 R HN 0.594 nan 8.270 nan 0.000 0.436 271 L N 0.253 121.483 121.223 0.011 0.000 2.093 271 L HA -0.104 4.238 4.340 0.002 0.000 0.208 271 L C 2.441 179.431 176.870 0.199 0.000 1.085 271 L CA 0.955 55.896 54.840 0.168 0.000 0.755 271 L CB -0.346 41.772 42.059 0.099 0.000 0.904 271 L HN 0.105 nan 8.230 nan 0.000 0.435 272 I N -0.549 120.091 120.570 0.117 0.000 2.252 272 I HA -0.312 3.859 4.170 0.002 0.000 0.245 272 I C 2.691 178.836 176.117 0.046 0.000 1.102 272 I CA 1.215 62.567 61.300 0.086 0.000 1.385 272 I CB -0.293 37.682 38.000 -0.040 0.000 1.064 272 I HN 0.385 nan 8.210 nan 0.000 0.414 273 Q N 0.982 120.806 119.800 0.040 0.000 2.096 273 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 273 Q C 1.432 177.315 176.000 -0.194 0.000 0.982 273 Q CA 1.875 57.629 55.803 -0.083 0.000 0.850 273 Q CB 0.009 28.711 28.738 -0.061 0.000 0.901 273 Q HN 0.476 nan 8.270 nan 0.000 0.422 274 F N -0.643 119.351 119.950 0.073 0.000 2.639 274 F HA 0.318 4.847 4.527 0.003 0.000 0.300 274 F C 1.109 177.025 175.800 0.193 0.000 1.109 274 F CA 0.247 58.330 58.000 0.138 0.000 1.335 274 F CB 0.780 39.874 39.000 0.157 0.000 1.014 274 F HN 0.184 nan 8.300 nan 0.000 0.537 275 G N 1.068 110.019 108.800 0.251 0.000 2.305 275 G HA2 -0.316 3.645 3.960 0.002 0.000 0.287 275 G HA3 -0.316 3.645 3.960 0.002 0.000 0.287 275 G C 0.872 175.936 174.900 0.273 0.000 1.036 275 G CA 0.193 45.434 45.100 0.235 0.000 0.887 275 G HN 0.251 nan 8.290 nan 0.000 0.505 276 K N -0.937 119.647 120.400 0.308 0.000 2.592 276 K HA 0.253 4.575 4.320 0.002 0.000 0.203 276 K C 0.477 177.206 176.600 0.214 0.000 1.070 276 K CA -0.558 55.903 56.287 0.289 0.000 1.062 276 K CB 0.685 33.415 32.500 0.383 0.000 0.814 276 K HN 0.389 nan 8.250 nan 0.000 0.502 277 L N 1.237 122.562 121.223 0.170 0.000 2.356 277 L HA 0.293 4.634 4.340 0.002 0.000 0.282 277 L C 1.154 177.987 176.870 -0.063 0.000 1.132 277 L CA 0.216 55.074 54.840 0.029 0.000 0.923 277 L CB 0.630 42.739 42.059 0.084 0.000 1.278 277 L HN 0.227 nan 8.230 nan 0.000 0.436 278 G N 2.912 111.612 108.800 -0.167 0.000 2.403 278 G HA2 0.389 4.351 3.960 0.002 0.000 0.216 278 G HA3 0.389 4.351 3.960 0.002 0.000 0.216 278 G C 0.582 174.990 174.900 -0.820 0.000 1.154 278 G CA 0.676 45.528 45.100 -0.413 0.000 0.784 278 G HN 0.973 nan 8.290 nan 0.000 0.538 279 G N -2.024 106.325 108.800 -0.750 0.000 2.320 279 G HA2 0.447 4.408 3.960 0.002 0.000 0.296 279 G HA3 0.447 4.408 3.960 0.002 0.000 0.296 279 G C -1.847 172.675 174.900 -0.629 0.000 1.306 279 G CA -1.050 43.698 45.100 -0.586 0.000 0.836 279 G HN 0.045 nan 8.290 nan 0.000 0.517 280 F N -0.285 119.585 119.950 -0.133 0.000 2.579 280 F HA 0.646 5.174 4.527 0.002 0.000 0.324 280 F C 0.325 176.014 175.800 -0.185 0.000 1.058 280 F CA -0.517 57.277 58.000 -0.343 0.000 0.944 280 F CB 2.506 41.006 39.000 -0.834 0.000 1.245 280 F HN 0.349 nan 8.300 nan 0.000 0.477 281 H N 2.029 120.935 119.070 -0.274 0.000 2.860 281 H HA 0.309 4.866 4.556 0.002 0.000 0.312 281 H C -1.218 173.963 175.328 -0.244 0.000 0.995 281 H CA -0.728 55.212 56.048 -0.179 0.000 1.311 281 H CB 1.048 30.703 29.762 -0.177 0.000 1.478 281 H HN 0.344 nan 8.280 nan 0.000 0.508 282 F N 3.220 123.238 119.950 0.113 0.000 2.399 282 F HA 0.166 4.695 4.527 0.002 0.000 0.342 282 F C 0.582 176.400 175.800 0.030 0.000 1.106 282 F CA -0.101 57.931 58.000 0.054 0.000 1.196 282 F CB 0.968 39.996 39.000 0.046 0.000 1.163 282 F HN 0.712 nan 8.300 nan 0.000 0.547 283 N N -0.561 118.280 118.700 0.235 0.000 3.717 283 N HA 0.291 5.032 4.740 0.002 0.000 0.239 283 N C -2.272 173.315 175.510 0.129 0.000 1.388 283 N CA -0.998 52.136 53.050 0.141 0.000 0.828 283 N CB 0.865 39.397 38.487 0.075 0.000 1.468 283 N HN 0.323 nan 8.380 nan 0.000 0.445 284 D N -1.543 118.917 120.400 0.100 0.000 2.531 284 D HA 0.819 5.460 4.640 0.002 0.000 0.244 284 D C -1.247 175.099 176.300 0.078 0.000 1.090 284 D CA -0.067 53.987 54.000 0.090 0.000 0.989 284 D CB 2.135 42.986 40.800 0.085 0.000 1.433 284 D HN 0.819 nan 8.370 nan 0.000 0.492 285 S N -0.062 115.677 115.700 0.065 0.000 2.611 285 S HA 0.435 4.907 4.470 0.002 0.000 0.268 285 S C -0.060 174.539 174.600 -0.001 0.000 1.156 285 S CA -0.761 57.476 58.200 0.061 0.000 0.817 285 S CB 2.492 65.744 63.200 0.086 0.000 1.122 285 S HN 0.471 nan 8.310 nan 0.000 0.466 286 K N -1.061 119.299 120.400 -0.067 0.000 2.548 286 K HA 0.329 4.650 4.320 0.002 0.000 0.209 286 K C 0.121 176.429 176.600 -0.486 0.000 1.420 286 K CA 0.001 56.092 56.287 -0.327 0.000 0.985 286 K CB 0.211 32.388 32.500 -0.538 0.000 1.249 286 K HN 0.671 nan 8.250 nan 0.000 0.557 287 Y N -0.708 119.650 120.300 0.098 0.000 2.569 287 Y HA 0.396 4.948 4.550 0.002 0.000 0.278 287 Y C 1.445 177.438 175.900 0.155 0.000 1.130 287 Y CA 0.344 58.512 58.100 0.113 0.000 1.280 287 Y CB 0.415 38.938 38.460 0.106 0.000 1.379 287 Y HN 0.100 nan 8.280 nan 0.000 0.508 288 G N -0.980 108.014 108.800 0.322 0.000 3.253 288 G HA2 0.163 4.125 3.960 0.002 0.000 0.175 288 G HA3 0.163 4.125 3.960 0.002 0.000 0.175 288 G C -1.285 173.700 174.900 0.142 0.000 1.098 288 G CA -0.269 44.994 45.100 0.272 0.000 0.790 288 G HN -0.046 nan 8.290 nan 0.000 0.648 289 D N 0.712 121.131 120.400 0.033 0.000 2.713 289 D HA 0.234 4.875 4.640 0.002 0.000 0.229 289 D C 0.510 176.841 176.300 0.052 0.000 1.136 289 D CA -0.325 53.685 54.000 0.017 0.000 1.010 289 D CB -0.012 40.712 40.800 -0.128 0.000 1.084 289 D HN 0.137 nan 8.370 nan 0.000 0.495 290 D N 0.983 121.443 120.400 0.100 0.000 2.264 290 D HA -0.132 4.509 4.640 0.002 0.000 0.208 290 D C 0.285 176.628 176.300 0.072 0.000 0.966 290 D CA 0.522 54.589 54.000 0.111 0.000 0.864 290 D CB -0.013 40.879 40.800 0.153 0.000 0.933 290 D HN 0.410 nan 8.370 nan 0.000 0.499 291 D N -0.197 120.235 120.400 0.054 0.000 2.772 291 D HA -0.177 4.465 4.640 0.002 0.000 0.233 291 D C 0.034 176.342 176.300 0.013 0.000 1.143 291 D CA 0.358 54.371 54.000 0.023 0.000 0.700 291 D CB -1.326 39.472 40.800 -0.003 0.000 1.076 291 D HN 0.325 nan 8.370 nan 0.000 0.430 292 L N -0.005 121.250 121.223 0.053 0.000 2.468 292 L HA 0.221 4.562 4.340 0.002 0.000 0.254 292 L C 0.966 177.887 176.870 0.085 0.000 1.171 292 L CA -0.630 54.252 54.840 0.070 0.000 0.809 292 L CB 0.390 42.501 42.059 0.085 0.000 1.155 292 L HN -0.198 nan 8.230 nan 0.000 0.473 293 D N 1.336 121.802 120.400 0.110 0.000 2.487 293 D HA 0.192 4.834 4.640 0.002 0.000 0.243 293 D C 0.178 176.536 176.300 0.096 0.000 1.154 293 D CA 0.247 54.318 54.000 0.119 0.000 0.876 293 D CB 0.708 41.571 40.800 0.104 0.000 1.161 293 D HN 0.579 nan 8.370 nan 0.000 0.478 294 A N 2.356 125.236 122.820 0.101 0.000 2.580 294 A HA 0.403 4.724 4.320 0.002 0.000 0.244 294 A C 1.685 179.314 177.584 0.074 0.000 1.045 294 A CA 0.540 52.638 52.037 0.102 0.000 0.761 294 A CB -0.377 18.681 19.000 0.097 0.000 0.962 294 A HN 0.989 nan 8.150 nan 0.000 0.512 295 G N 1.067 109.919 108.800 0.087 0.000 2.184 295 G HA2 -0.078 3.883 3.960 0.002 0.000 0.264 295 G HA3 -0.078 3.883 3.960 0.002 0.000 0.264 295 G C 1.143 176.086 174.900 0.072 0.000 0.975 295 G CA 1.159 46.309 45.100 0.082 0.000 0.642 295 G HN 2.085 nan 8.290 nan 0.000 0.536 296 A N -0.535 122.324 122.820 0.066 0.000 2.119 296 A HA 0.447 4.769 4.320 0.002 0.000 0.217 296 A C 2.170 179.788 177.584 0.056 0.000 1.153 296 A CA 1.843 53.915 52.037 0.058 0.000 0.692 296 A CB -0.151 18.885 19.000 0.060 0.000 0.799 296 A HN 0.529 nan 8.150 nan 0.000 0.458 297 I N -1.618 118.987 120.570 0.059 0.000 3.443 297 I HA 0.156 4.327 4.170 0.002 0.000 0.277 297 I C 0.289 176.436 176.117 0.049 0.000 1.169 297 I CA 0.731 62.058 61.300 0.045 0.000 1.419 297 I CB -0.702 37.316 38.000 0.031 0.000 1.331 297 I HN 0.213 nan 8.210 nan 0.000 0.458 298 E N 2.435 122.674 120.200 0.064 0.000 2.873 298 E HA 0.193 4.545 4.350 0.002 0.000 0.232 298 E C -1.797 174.869 176.600 0.111 0.000 1.123 298 E CA -1.418 55.028 56.400 0.078 0.000 0.809 298 E CB 1.876 31.609 29.700 0.055 0.000 1.366 298 E HN 0.113 nan 8.360 nan 0.000 0.400 299 P HA -0.209 nan 4.420 nan 0.000 0.218 299 P C 1.225 178.674 177.300 0.248 0.000 1.149 299 P CA 0.946 64.173 63.100 0.212 0.000 0.817 299 P CB 0.251 32.101 31.700 0.250 0.000 0.785 300 Y N 1.998 122.268 120.300 -0.050 0.000 2.181 300 Y HA -0.132 4.419 4.550 0.002 0.000 0.288 300 Y C 2.891 178.738 175.900 -0.088 0.000 1.146 300 Y CA 1.308 59.179 58.100 -0.382 0.000 1.164 300 Y CB -0.900 37.258 38.460 -0.504 0.000 0.982 300 Y HN -0.208 nan 8.280 nan 0.000 0.515 301 R N -0.312 120.170 120.500 -0.030 0.000 2.091 301 R HA -0.188 4.153 4.340 0.002 0.000 0.238 301 R C 2.178 178.451 176.300 -0.045 0.000 1.136 301 R CA 1.675 57.722 56.100 -0.088 0.000 0.959 301 R CB -0.644 29.644 30.300 -0.021 0.000 0.856 301 R HN 0.419 nan 8.270 nan 0.000 0.437 302 L N 0.473 121.733 121.223 0.061 0.000 2.046 302 L HA -0.116 4.225 4.340 0.002 0.000 0.208 302 L C 1.983 178.957 176.870 0.173 0.000 1.077 302 L CA 1.665 56.583 54.840 0.131 0.000 0.747 302 L CB -0.748 41.414 42.059 0.171 0.000 0.896 302 L HN 0.262 nan 8.230 nan 0.000 0.432 303 F N -0.390 119.560 119.950 -0.001 0.000 2.102 303 F HA -0.203 4.325 4.527 0.002 0.000 0.298 303 F C 2.019 177.758 175.800 -0.102 0.000 1.105 303 F CA 1.750 59.748 58.000 -0.003 0.000 1.239 303 F CB -0.339 38.651 39.000 -0.016 0.000 0.991 303 F HN 0.044 nan 8.300 nan 0.000 0.474 304 L N -0.492 120.534 121.223 -0.327 0.000 2.131 304 L HA -0.206 4.135 4.340 0.002 0.000 0.210 304 L C 2.368 179.043 176.870 -0.325 0.000 1.092 304 L CA 0.884 55.463 54.840 -0.436 0.000 0.759 304 L CB -0.850 40.966 42.059 -0.404 0.000 0.903 304 L HN 0.078 nan 8.230 nan 0.000 0.435 305 V N -0.769 119.002 119.914 -0.239 0.000 2.307 305 V HA -0.264 3.857 4.120 0.002 0.000 0.245 305 V C 2.212 178.107 176.094 -0.331 0.000 1.045 305 V CA 1.772 63.913 62.300 -0.265 0.000 1.024 305 V CB -0.533 31.109 31.823 -0.302 0.000 0.651 305 V HN 0.218 nan 8.190 nan 0.000 0.449 306 F N 0.952 120.732 119.950 -0.284 0.000 2.293 306 F HA -0.127 4.401 4.527 0.002 0.000 0.300 306 F C 2.278 177.906 175.800 -0.285 0.000 1.086 306 F CA 1.712 59.565 58.000 -0.244 0.000 1.375 306 F CB -0.579 38.278 39.000 -0.238 0.000 1.045 306 F HN 0.249 nan 8.300 nan 0.000 0.516 307 N N 0.319 118.818 118.700 -0.335 0.000 2.166 307 N HA -0.193 4.549 4.740 0.002 0.000 0.186 307 N C 1.738 177.142 175.510 -0.176 0.000 1.019 307 N CA 1.562 54.389 53.050 -0.372 0.000 0.856 307 N CB -0.097 38.065 38.487 -0.543 0.000 0.993 307 N HN 0.083 nan 8.380 nan 0.000 0.426 308 E N 0.325 120.432 120.200 -0.154 0.000 2.072 308 E HA -0.088 4.264 4.350 0.002 0.000 0.191 308 E C 2.137 178.727 176.600 -0.017 0.000 0.985 308 E CA 0.566 56.913 56.400 -0.088 0.000 0.801 308 E CB -0.363 29.292 29.700 -0.076 0.000 0.750 308 E HN 0.481 nan 8.360 nan 0.000 0.452 309 L N 0.404 121.650 121.223 0.038 0.000 2.046 309 L HA -0.151 4.191 4.340 0.002 0.000 0.208 309 L C 2.486 179.506 176.870 0.251 0.000 1.077 309 L CA 0.821 55.798 54.840 0.229 0.000 0.747 309 L CB -0.441 41.735 42.059 0.195 0.000 0.896 309 L HN -0.008 nan 8.230 nan 0.000 0.432 310 V N -0.370 119.647 119.914 0.171 0.000 2.548 310 V HA -0.259 3.862 4.120 0.002 0.000 0.249 310 V C 2.273 178.393 176.094 0.043 0.000 1.055 310 V CA 1.801 64.184 62.300 0.137 0.000 1.065 310 V CB -0.499 31.350 31.823 0.043 0.000 0.681 310 V HN 0.553 nan 8.190 nan 0.000 0.462 311 D N 0.635 121.027 120.400 -0.013 0.000 2.144 311 D HA -0.166 4.476 4.640 0.002 0.000 0.199 311 D C 2.063 178.316 176.300 -0.078 0.000 0.984 311 D CA 1.613 55.585 54.000 -0.048 0.000 0.834 311 D CB 0.341 41.100 40.800 -0.067 0.000 0.955 311 D HN 0.428 nan 8.370 nan 0.000 0.465 312 A N 0.988 123.730 122.820 -0.131 0.000 1.898 312 A HA -0.123 4.198 4.320 0.002 0.000 0.214 312 A C 2.127 179.599 177.584 -0.187 0.000 1.183 312 A CA 1.328 53.191 52.037 -0.290 0.000 0.622 312 A CB -0.558 18.029 19.000 -0.689 0.000 0.824 312 A HN 0.375 nan 8.150 nan 0.000 0.444 313 E N 0.028 120.228 120.200 0.000 0.000 2.204 313 E HA -0.110 4.241 4.350 0.002 0.000 0.195 313 E C 1.797 178.443 176.600 0.078 0.000 0.990 313 E CA 1.028 57.518 56.400 0.151 0.000 0.821 313 E CB -0.171 29.705 29.700 0.294 0.000 0.750 313 E HN 0.533 nan 8.360 nan 0.000 0.477 314 A N 0.761 123.600 122.820 0.032 0.000 1.997 314 A HA 0.089 4.410 4.320 0.002 0.000 0.212 314 A C 1.808 179.389 177.584 -0.005 0.000 1.178 314 A CA 0.129 52.176 52.037 0.016 0.000 0.698 314 A CB 0.030 19.033 19.000 0.005 0.000 0.842 314 A HN 0.075 nan 8.150 nan 0.000 0.458 315 R N -0.170 120.311 120.500 -0.032 0.000 2.541 315 R HA 0.189 4.530 4.340 0.002 0.000 0.245 315 R C 1.076 177.356 176.300 -0.035 0.000 1.154 315 R CA 0.392 56.467 56.100 -0.041 0.000 1.179 315 R CB -0.474 29.786 30.300 -0.067 0.000 1.189 315 R HN 0.569 nan 8.270 nan 0.000 0.526 316 G N 0.983 109.776 108.800 -0.011 0.000 2.244 316 G HA2 -0.299 3.662 3.960 0.002 0.000 0.274 316 G HA3 -0.299 3.662 3.960 0.002 0.000 0.274 316 G C 0.421 175.323 174.900 0.003 0.000 1.002 316 G CA 0.341 45.446 45.100 0.008 0.000 0.740 316 G HN 0.260 nan 8.290 nan 0.000 0.516 317 V N 0.878 120.765 119.914 -0.045 0.000 2.568 317 V HA -0.028 4.094 4.120 0.002 0.000 0.270 317 V C 1.354 177.477 176.094 0.049 0.000 0.963 317 V CA 1.001 63.262 62.300 -0.066 0.000 1.161 317 V CB -0.344 31.319 31.823 -0.267 0.000 0.969 317 V HN 0.492 nan 8.190 nan 0.000 0.464 318 K N 3.802 124.242 120.400 0.067 0.000 2.436 318 K HA 0.375 4.696 4.320 0.002 0.000 0.275 318 K C 1.216 177.924 176.600 0.181 0.000 0.999 318 K CA 0.645 57.003 56.287 0.118 0.000 0.980 318 K CB 0.351 32.903 32.500 0.087 0.000 0.919 318 K HN 0.994 nan 8.250 nan 0.000 0.484 319 G N 2.309 111.256 108.800 0.245 0.000 2.295 319 G HA2 -0.274 3.687 3.960 0.002 0.000 0.287 319 G HA3 -0.274 3.687 3.960 0.002 0.000 0.287 319 G C -0.635 174.496 174.900 0.386 0.000 1.055 319 G CA -0.170 45.111 45.100 0.302 0.000 0.922 319 G HN 0.483 nan 8.290 nan 0.000 0.503 320 F N 1.542 121.578 119.950 0.143 0.000 2.359 320 F HA 0.625 5.154 4.527 0.002 0.000 0.370 320 F C 0.010 175.700 175.800 -0.183 0.000 1.077 320 F CA -1.795 56.219 58.000 0.023 0.000 1.136 320 F CB 0.805 39.792 39.000 -0.022 0.000 1.387 320 F HN 0.175 nan 8.300 nan 0.000 0.468 321 H N 4.733 123.624 119.070 -0.299 0.000 2.380 321 H HA 0.300 4.857 4.556 0.002 0.000 0.231 321 H C -2.378 172.707 175.328 -0.405 0.000 1.415 321 H CA -1.726 54.123 56.048 -0.333 0.000 1.433 321 H CB 0.037 29.715 29.762 -0.140 0.000 1.544 321 H HN 0.344 nan 8.280 nan 0.000 0.503 322 P HA 0.160 nan 4.420 nan 0.000 0.268 322 P C -0.229 176.772 177.300 -0.499 0.000 1.204 322 P CA -0.314 62.490 63.100 -0.493 0.000 0.768 322 P CB 1.138 32.546 31.700 -0.486 0.000 0.842 323 A N 3.716 126.337 122.820 -0.331 0.000 2.343 323 A HA 0.226 4.548 4.320 0.002 0.000 0.305 323 A C -0.045 177.503 177.584 -0.060 0.000 1.308 323 A CA -0.411 51.512 52.037 -0.189 0.000 0.949 323 A CB -0.783 18.198 19.000 -0.032 0.000 1.148 323 A HN 0.642 nan 8.150 nan 0.000 0.545 324 H N 1.664 120.787 119.070 0.088 0.000 2.502 324 H HA 0.586 5.143 4.556 0.002 0.000 0.327 324 H C -0.080 175.381 175.328 0.221 0.000 1.099 324 H CA -0.254 55.947 56.048 0.255 0.000 1.323 324 H CB 1.391 31.393 29.762 0.400 0.000 1.450 324 H HN 0.755 nan 8.280 nan 0.000 0.502 325 M N 3.202 123.041 119.600 0.399 0.000 2.470 325 M HA 0.394 4.875 4.480 0.002 0.000 0.285 325 M C -1.781 174.626 176.300 0.179 0.000 1.213 325 M CA -0.691 54.725 55.300 0.194 0.000 0.901 325 M CB 2.061 34.681 32.600 0.032 0.000 1.718 325 M HN 0.528 nan 8.290 nan 0.000 0.469 326 I N 3.205 123.822 120.570 0.078 0.000 2.365 326 I HA 0.280 4.451 4.170 0.002 0.000 0.291 326 I C -0.488 175.565 176.117 -0.106 0.000 1.004 326 I CA -0.339 61.003 61.300 0.070 0.000 1.311 326 I CB 1.170 39.199 38.000 0.049 0.000 1.401 326 I HN 0.607 nan 8.210 nan 0.000 0.491 327 N N 6.231 124.890 118.700 -0.068 0.000 2.648 327 N HA 0.331 5.073 4.740 0.002 0.000 0.261 327 N C -1.375 174.132 175.510 -0.005 0.000 1.138 327 N CA -0.418 52.587 53.050 -0.075 0.000 0.804 327 N CB 0.930 39.352 38.487 -0.108 0.000 1.237 327 N HN 0.566 nan 8.380 nan 0.000 0.532 328 Q N 0.112 119.879 119.800 -0.055 0.000 2.605 328 Q HA 0.604 4.945 4.340 0.002 0.000 0.296 328 Q C -1.275 174.541 176.000 -0.307 0.000 1.056 328 Q CA -1.086 54.632 55.803 -0.142 0.000 0.778 328 Q CB 2.129 30.789 28.738 -0.130 0.000 1.497 328 Q HN 0.334 nan 8.270 nan 0.000 0.443 329 S N -0.251 115.220 115.700 -0.382 0.000 2.561 329 S HA 0.452 4.923 4.470 0.002 0.000 0.303 329 S C -1.819 172.510 174.600 -0.453 0.000 1.110 329 S CA -0.554 57.451 58.200 -0.326 0.000 1.034 329 S CB 0.357 63.510 63.200 -0.077 0.000 1.010 329 S HN 0.569 nan 8.310 nan 0.000 0.482 330 H N 3.884 122.992 119.070 0.064 0.000 2.691 330 H HA 0.419 4.976 4.556 0.002 0.000 0.281 330 H C 0.435 175.809 175.328 0.078 0.000 1.121 330 H CA -0.799 55.284 56.048 0.059 0.000 1.254 330 H CB 0.672 30.456 29.762 0.036 0.000 1.390 330 H HN 0.476 nan 8.280 nan 0.000 0.491 331 N N 1.865 120.654 118.700 0.148 0.000 2.388 331 N HA -0.039 4.703 4.740 0.002 0.000 0.176 331 N C 0.869 176.480 175.510 0.169 0.000 1.062 331 N CA 0.589 53.734 53.050 0.159 0.000 0.895 331 N CB 1.018 39.598 38.487 0.154 0.000 1.018 331 N HN 0.482 nan 8.380 nan 0.000 0.456 332 V N -2.329 117.668 119.914 0.139 0.000 3.070 332 V HA 0.454 4.575 4.120 0.002 0.000 0.355 332 V C -0.064 176.081 176.094 0.085 0.000 1.400 332 V CA -0.330 62.030 62.300 0.100 0.000 1.170 332 V CB -0.180 31.686 31.823 0.071 0.000 1.169 332 V HN 0.141 nan 8.190 nan 0.000 0.554 333 T N -3.793 110.822 114.554 0.103 0.000 2.816 333 T HA 0.465 4.816 4.350 0.002 0.000 0.299 333 T C -1.247 173.491 174.700 0.065 0.000 1.230 333 T CA -0.318 61.826 62.100 0.072 0.000 1.007 333 T CB 2.158 71.061 68.868 0.058 0.000 1.289 333 T HN 0.171 nan 8.240 nan 0.000 0.508 334 D N 1.438 121.860 120.400 0.037 0.000 2.358 334 D HA 0.227 4.868 4.640 0.002 0.000 0.258 334 D C -1.481 174.773 176.300 -0.077 0.000 1.223 334 D CA -1.843 52.177 54.000 0.033 0.000 0.886 334 D CB 1.361 42.211 40.800 0.084 0.000 1.120 334 D HN 0.123 nan 8.370 nan 0.000 0.482 335 P HA -0.181 nan 4.420 nan 0.000 0.218 335 P C 1.633 178.700 177.300 -0.389 0.000 1.154 335 P CA 1.165 64.112 63.100 -0.257 0.000 0.872 335 P CB 0.230 31.919 31.700 -0.019 0.000 0.790 336 I N -0.654 119.761 120.570 -0.259 0.000 2.226 336 I HA -0.234 3.937 4.170 0.002 0.000 0.245 336 I C 2.278 178.110 176.117 -0.475 0.000 1.100 336 I CA 1.537 62.619 61.300 -0.362 0.000 1.374 336 I CB -0.715 37.041 38.000 -0.408 0.000 1.057 336 I HN 0.038 nan 8.210 nan 0.000 0.413 337 E N 0.497 120.410 120.200 -0.479 0.000 2.077 337 E HA -0.174 4.177 4.350 0.002 0.000 0.193 337 E C 2.360 178.810 176.600 -0.250 0.000 0.989 337 E CA 1.475 57.655 56.400 -0.365 0.000 0.800 337 E CB -0.138 29.439 29.700 -0.204 0.000 0.746 337 E HN 0.347 nan 8.360 nan 0.000 0.452 338 S N 1.054 116.590 115.700 -0.273 0.000 2.356 338 S HA -0.103 4.368 4.470 0.002 0.000 0.223 338 S C 2.059 176.525 174.600 -0.223 0.000 1.032 338 S CA 0.791 58.855 58.200 -0.228 0.000 1.005 338 S CB -0.190 62.838 63.200 -0.287 0.000 0.867 338 S HN 0.169 nan 8.310 nan 0.000 0.449 339 L N 0.883 121.897 121.223 -0.348 0.000 2.083 339 L HA -0.121 4.221 4.340 0.002 0.000 0.209 339 L C 2.153 178.941 176.870 -0.136 0.000 1.083 339 L CA 1.004 55.727 54.840 -0.195 0.000 0.752 339 L CB -0.524 41.409 42.059 -0.210 0.000 0.899 339 L HN 0.323 nan 8.230 nan 0.000 0.433 340 I N -0.087 120.377 120.570 -0.176 0.000 2.113 340 I HA -0.305 3.866 4.170 0.002 0.000 0.238 340 I C 2.101 178.165 176.117 -0.088 0.000 1.070 340 I CA 1.328 62.546 61.300 -0.136 0.000 1.332 340 I CB -0.340 37.554 38.000 -0.177 0.000 1.044 340 I HN 0.332 nan 8.210 nan 0.000 0.402 341 N N 0.371 119.019 118.700 -0.085 0.000 2.381 341 N HA -0.099 4.642 4.740 0.002 0.000 0.182 341 N C 1.937 177.424 175.510 -0.038 0.000 1.025 341 N CA 0.986 54.004 53.050 -0.053 0.000 0.888 341 N CB -0.181 38.281 38.487 -0.042 0.000 0.965 341 N HN 0.208 nan 8.380 nan 0.000 0.438 342 S N 0.550 116.231 115.700 -0.032 0.000 2.357 342 S HA 0.011 4.482 4.470 0.002 0.000 0.221 342 S C 2.078 176.659 174.600 -0.032 0.000 1.031 342 S CA 0.938 59.133 58.200 -0.008 0.000 0.982 342 S CB -0.246 62.974 63.200 0.034 0.000 0.853 342 S HN 0.476 nan 8.310 nan 0.000 0.458 343 A N 2.212 125.012 122.820 -0.032 0.000 1.933 343 A HA -0.164 4.158 4.320 0.002 0.000 0.218 343 A C 1.855 179.412 177.584 -0.045 0.000 1.175 343 A CA 1.627 53.649 52.037 -0.025 0.000 0.628 343 A CB -0.835 18.160 19.000 -0.007 0.000 0.814 343 A HN 0.616 nan 8.150 nan 0.000 0.444 344 N N -0.651 118.021 118.700 -0.047 0.000 2.084 344 N HA -0.147 4.595 4.740 0.002 0.000 0.190 344 N C 1.623 177.082 175.510 -0.086 0.000 1.030 344 N CA 1.118 54.135 53.050 -0.055 0.000 0.849 344 N CB -0.141 38.320 38.487 -0.043 0.000 1.012 344 N HN 0.362 nan 8.380 nan 0.000 0.423 345 E N 1.116 121.269 120.200 -0.078 0.000 2.110 345 E HA -0.129 4.223 4.350 0.002 0.000 0.193 345 E C 2.024 178.525 176.600 -0.166 0.000 0.988 345 E CA 0.686 57.035 56.400 -0.085 0.000 0.804 345 E CB -0.160 29.517 29.700 -0.037 0.000 0.745 345 E HN 0.481 nan 8.360 nan 0.000 0.458 346 I N 0.357 120.795 120.570 -0.220 0.000 2.252 346 I HA -0.239 3.932 4.170 0.002 0.000 0.245 346 I C 2.564 178.303 176.117 -0.629 0.000 1.102 346 I CA 0.962 62.015 61.300 -0.411 0.000 1.385 346 I CB -0.173 37.589 38.000 -0.396 0.000 1.064 346 I HN -0.024 nan 8.210 nan 0.000 0.414 347 R N 0.149 120.414 120.500 -0.391 0.000 2.148 347 R HA -0.118 4.224 4.340 0.002 0.000 0.227 347 R C 2.417 178.522 176.300 -0.325 0.000 1.103 347 R CA 0.810 56.680 56.100 -0.383 0.000 0.983 347 R CB -0.226 29.994 30.300 -0.133 0.000 0.874 347 R HN 0.316 nan 8.270 nan 0.000 0.451 348 R N 0.593 120.942 120.500 -0.251 0.000 2.070 348 R HA -0.109 4.232 4.340 0.002 0.000 0.233 348 R C 2.096 178.279 176.300 -0.195 0.000 1.137 348 R CA 1.623 57.618 56.100 -0.176 0.000 0.945 348 R CB -0.227 30.004 30.300 -0.114 0.000 0.845 348 R HN 0.179 nan 8.270 nan 0.000 0.430 349 A N 0.001 122.665 122.820 -0.261 0.000 1.933 349 A HA -0.215 4.107 4.320 0.002 0.000 0.218 349 A C 1.996 179.313 177.584 -0.445 0.000 1.175 349 A CA 1.306 53.239 52.037 -0.173 0.000 0.628 349 A CB -0.817 18.112 19.000 -0.118 0.000 0.814 349 A HN 0.632 nan 8.150 nan 0.000 0.444 350 Y N 0.700 120.302 120.300 -1.164 0.000 2.145 350 Y HA -0.071 4.481 4.550 0.002 0.000 0.286 350 Y C 2.634 178.253 175.900 -0.469 0.000 1.145 350 Y CA 1.216 58.635 58.100 -1.136 0.000 1.148 350 Y CB -0.734 36.782 38.460 -1.573 0.000 0.981 350 Y HN 0.293 nan 8.280 nan 0.000 0.507 351 A N 0.335 122.883 122.820 -0.454 0.000 1.908 351 A HA -0.269 4.053 4.320 0.002 0.000 0.218 351 A C 2.114 179.563 177.584 -0.224 0.000 1.181 351 A CA 2.070 53.895 52.037 -0.352 0.000 0.627 351 A CB -0.818 18.073 19.000 -0.181 0.000 0.818 351 A HN 0.696 nan 8.150 nan 0.000 0.445 352 Q N -0.746 119.002 119.800 -0.087 0.000 2.124 352 Q HA -0.062 4.279 4.340 0.002 0.000 0.202 352 Q C 2.353 178.507 176.000 0.257 0.000 0.977 352 Q CA 1.235 57.099 55.803 0.100 0.000 0.850 352 Q CB -0.383 28.475 28.738 0.200 0.000 0.901 352 Q HN 0.692 nan 8.270 nan 0.000 0.429 353 A N 0.830 123.718 122.820 0.112 0.000 1.972 353 A HA -0.120 4.202 4.320 0.002 0.000 0.219 353 A C 1.983 179.505 177.584 -0.103 0.000 1.169 353 A CA 0.922 52.925 52.037 -0.057 0.000 0.635 353 A CB -0.493 18.382 19.000 -0.208 0.000 0.810 353 A HN 0.291 nan 8.150 nan 0.000 0.446 354 L N -0.642 120.446 121.223 -0.227 0.000 2.291 354 L HA -0.054 4.287 4.340 0.002 0.000 0.214 354 L C 1.948 178.757 176.870 -0.101 0.000 1.120 354 L CA 0.486 55.193 54.840 -0.221 0.000 0.799 354 L CB -0.304 41.539 42.059 -0.360 0.000 0.925 354 L HN 0.377 nan 8.230 nan 0.000 0.446 355 L N -0.890 120.303 121.223 -0.049 0.000 2.492 355 L HA 0.034 4.375 4.340 0.002 0.000 0.223 355 L C 0.756 177.643 176.870 0.028 0.000 1.132 355 L CA -0.268 54.563 54.840 -0.015 0.000 0.850 355 L CB -0.127 41.925 42.059 -0.013 0.000 0.966 355 L HN -0.053 nan 8.230 nan 0.000 0.454 356 V N 1.341 121.292 119.914 0.062 0.000 2.540 356 V HA -0.112 4.009 4.120 0.002 0.000 0.297 356 V C 0.505 176.626 176.094 0.045 0.000 1.024 356 V CA 0.103 62.455 62.300 0.087 0.000 1.105 356 V CB 0.611 32.492 31.823 0.098 0.000 0.938 356 V HN 0.148 nan 8.190 nan 0.000 0.482 357 D N 5.704 126.137 120.400 0.054 0.000 2.416 357 D HA 0.065 4.706 4.640 0.002 0.000 0.240 357 D C 1.407 177.725 176.300 0.030 0.000 1.250 357 D CA -0.282 53.739 54.000 0.034 0.000 0.967 357 D CB 0.461 41.287 40.800 0.043 0.000 1.059 357 D HN 0.347 nan 8.370 nan 0.000 0.512 358 R N 2.801 123.308 120.500 0.011 0.000 2.105 358 R HA -0.157 4.185 4.340 0.002 0.000 0.239 358 R C 1.796 178.088 176.300 -0.012 0.000 1.135 358 R CA 1.300 57.401 56.100 0.002 0.000 0.967 358 R CB -0.909 29.385 30.300 -0.009 0.000 0.861 358 R HN 0.483 nan 8.270 nan 0.000 0.442 359 A N 1.174 123.979 122.820 -0.024 0.000 1.873 359 A HA -0.030 4.292 4.320 0.002 0.000 0.215 359 A C 2.433 179.965 177.584 -0.086 0.000 1.186 359 A CA 1.793 53.801 52.037 -0.048 0.000 0.616 359 A CB -0.601 18.371 19.000 -0.046 0.000 0.823 359 A HN 0.345 nan 8.150 nan 0.000 0.442 360 A N -0.493 122.281 122.820 -0.076 0.000 1.877 360 A HA -0.032 4.289 4.320 0.002 0.000 0.216 360 A C 2.142 179.644 177.584 -0.137 0.000 1.186 360 A CA 1.743 53.685 52.037 -0.158 0.000 0.620 360 A CB -0.688 18.306 19.000 -0.009 0.000 0.822 360 A HN 0.673 nan 8.150 nan 0.000 0.443 361 L N 0.023 121.273 121.223 0.046 0.000 2.012 361 L HA -0.143 4.198 4.340 0.002 0.000 0.210 361 L C 2.630 179.532 176.870 0.054 0.000 1.073 361 L CA 2.682 57.599 54.840 0.129 0.000 0.748 361 L CB -0.853 41.264 42.059 0.096 0.000 0.891 361 L HN 0.371 nan 8.230 nan 0.000 0.431 362 S N -0.679 115.015 115.700 -0.011 0.000 2.383 362 S HA -0.153 4.318 4.470 0.002 0.000 0.229 362 S C 2.059 176.626 174.600 -0.054 0.000 1.030 362 S CA 1.358 59.542 58.200 -0.026 0.000 1.002 362 S CB -0.910 62.267 63.200 -0.038 0.000 0.829 362 S HN 0.676 nan 8.310 nan 0.000 0.467 363 G N -0.508 108.206 108.800 -0.143 0.000 2.421 363 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 363 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 363 G C 1.145 175.953 174.900 -0.153 0.000 1.171 363 G CA 0.942 45.918 45.100 -0.207 0.000 0.775 363 G HN 0.599 nan 8.290 nan 0.000 0.543 364 Y N 1.014 121.315 120.300 0.002 0.000 2.293 364 Y HA -0.038 4.514 4.550 0.002 0.000 0.291 364 Y C 3.101 179.002 175.900 0.002 0.000 1.137 364 Y CA 1.080 59.182 58.100 0.003 0.000 1.202 364 Y CB -0.459 38.005 38.460 0.008 0.000 0.990 364 Y HN 0.294 nan 8.280 nan 0.000 0.537 365 Q N -0.171 119.710 119.800 0.135 0.000 2.046 365 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 365 Q C 2.005 178.033 176.000 0.047 0.000 0.975 365 Q CA 1.288 57.137 55.803 0.077 0.000 0.836 365 Q CB -0.118 28.648 28.738 0.046 0.000 0.896 365 Q HN 0.383 nan 8.270 nan 0.000 0.428 366 E N 0.998 121.213 120.200 0.025 0.000 2.153 366 E HA -0.153 4.198 4.350 0.002 0.000 0.194 366 E C 1.182 177.795 176.600 0.022 0.000 0.988 366 E CA 0.981 57.388 56.400 0.011 0.000 0.811 366 E CB -0.097 29.597 29.700 -0.010 0.000 0.746 366 E HN 0.376 nan 8.360 nan 0.000 0.466 367 D N 0.066 120.490 120.400 0.040 0.000 2.340 367 D HA -0.005 4.636 4.640 0.002 0.000 0.220 367 D C -0.215 176.121 176.300 0.061 0.000 1.039 367 D CA 0.020 54.050 54.000 0.051 0.000 0.866 367 D CB -0.229 40.614 40.800 0.073 0.000 0.913 367 D HN 0.166 nan 8.370 nan 0.000 0.523 368 N N 1.285 120.022 118.700 0.061 0.000 2.735 368 N HA -0.176 4.565 4.740 0.002 0.000 0.248 368 N C -0.693 174.850 175.510 0.054 0.000 1.083 368 N CA 0.401 53.481 53.050 0.050 0.000 0.703 368 N CB -0.676 37.830 38.487 0.031 0.000 1.005 368 N HN 0.077 nan 8.380 nan 0.000 0.550 369 D N 0.035 120.489 120.400 0.089 0.000 2.564 369 D HA 0.453 5.094 4.640 0.002 0.000 0.226 369 D C 1.125 177.427 176.300 0.003 0.000 1.149 369 D CA 0.316 54.352 54.000 0.059 0.000 0.994 369 D CB 0.122 41.008 40.800 0.144 0.000 1.029 369 D HN 0.380 nan 8.370 nan 0.000 0.517 370 A N 3.303 126.122 122.820 -0.002 0.000 1.892 370 A HA -0.207 4.114 4.320 0.002 0.000 0.218 370 A C 2.071 179.625 177.584 -0.050 0.000 1.188 370 A CA 1.127 53.157 52.037 -0.012 0.000 0.631 370 A CB -0.545 18.453 19.000 -0.004 0.000 0.822 370 A HN 0.584 nan 8.150 nan 0.000 0.447 371 L N -1.308 119.871 121.223 -0.073 0.000 1.989 371 L HA -0.198 4.143 4.340 0.002 0.000 0.211 371 L C 2.490 179.253 176.870 -0.177 0.000 1.071 371 L CA 2.064 56.845 54.840 -0.098 0.000 0.749 371 L CB -0.252 41.754 42.059 -0.089 0.000 0.890 371 L HN 0.298 nan 8.230 nan 0.000 0.431 372 M N -0.729 118.675 119.600 -0.325 0.000 2.296 372 M HA -0.078 4.403 4.480 0.002 0.000 0.265 372 M C 2.386 178.342 176.300 -0.572 0.000 1.064 372 M CA 1.532 56.443 55.300 -0.648 0.000 1.109 372 M CB -1.556 30.242 32.600 -1.336 0.000 1.396 372 M HN 0.481 nan 8.290 nan 0.000 0.430 373 A N -0.799 121.851 122.820 -0.283 0.000 1.873 373 A HA -0.147 4.174 4.320 0.002 0.000 0.215 373 A C 2.394 179.988 177.584 0.016 0.000 1.186 373 A CA 2.306 54.340 52.037 -0.004 0.000 0.616 373 A CB -1.112 17.932 19.000 0.073 0.000 0.823 373 A HN 0.424 nan 8.150 nan 0.000 0.442 374 T N -1.017 113.532 114.554 -0.008 0.000 2.857 374 T HA -0.104 4.247 4.350 0.002 0.000 0.266 374 T C 1.902 176.623 174.700 0.034 0.000 1.048 374 T CA 1.744 63.869 62.100 0.042 0.000 1.139 374 T CB -0.204 68.684 68.868 0.033 0.000 0.874 374 T HN 0.598 nan 8.240 nan 0.000 0.455 375 E N 0.441 120.619 120.200 -0.037 0.000 2.204 375 E HA -0.061 4.290 4.350 0.002 0.000 0.194 375 E C 2.089 178.690 176.600 0.001 0.000 0.989 375 E CA 1.421 57.797 56.400 -0.041 0.000 0.824 375 E CB -0.577 29.066 29.700 -0.096 0.000 0.756 375 E HN 0.378 nan 8.360 nan 0.000 0.477 376 T N 0.695 115.263 114.554 0.023 0.000 2.821 376 T HA -0.038 4.313 4.350 0.002 0.000 0.267 376 T C 1.693 176.474 174.700 0.136 0.000 1.046 376 T CA 1.111 63.271 62.100 0.099 0.000 1.139 376 T CB -0.130 68.849 68.868 0.184 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.337 121.663 121.223 0.173 0.000 2.072 377 L HA -0.027 4.314 4.340 0.002 0.000 0.205 377 L C 2.735 179.744 176.870 0.232 0.000 1.079 377 L CA 0.949 55.971 54.840 0.303 0.000 0.752 377 L CB -0.386 41.901 42.059 0.380 0.000 0.906 377 L HN 0.059 nan 8.230 nan 0.000 0.436 378 K N 0.484 120.964 120.400 0.132 0.000 2.147 378 K HA -0.126 4.196 4.320 0.002 0.000 0.205 378 K C 2.121 178.716 176.600 -0.008 0.000 1.049 378 K CA 1.162 57.470 56.287 0.035 0.000 0.936 378 K CB -0.268 32.217 32.500 -0.026 0.000 0.722 378 K HN 0.311 nan 8.250 nan 0.000 0.446 379 R N 0.157 120.664 120.500 0.010 0.000 2.120 379 R HA -0.075 4.266 4.340 0.002 0.000 0.234 379 R C 2.248 178.533 176.300 -0.024 0.000 1.123 379 R CA 1.273 57.365 56.100 -0.014 0.000 0.975 379 R CB -0.232 30.073 30.300 0.008 0.000 0.866 379 R HN 0.158 nan 8.270 nan 0.000 0.446 380 A N 0.090 122.924 122.820 0.023 0.000 1.874 380 A HA -0.159 4.162 4.320 0.002 0.000 0.214 380 A C 1.918 179.447 177.584 -0.092 0.000 1.189 380 A CA 0.756 52.812 52.037 0.031 0.000 0.615 380 A CB -0.633 18.486 19.000 0.199 0.000 0.830 380 A HN 0.394 nan 8.150 nan 0.000 0.443 381 Y N 0.903 120.943 120.300 -0.434 0.000 2.224 381 Y HA -0.147 4.404 4.550 0.002 0.000 0.289 381 Y C 2.332 178.019 175.900 -0.356 0.000 1.146 381 Y CA 1.827 59.512 58.100 -0.692 0.000 1.182 381 Y CB -0.234 37.628 38.460 -0.996 0.000 0.983 381 Y HN 0.228 nan 8.280 nan 0.000 0.524 382 R N -0.325 119.947 120.500 -0.381 0.000 2.237 382 R HA -0.021 4.320 4.340 0.002 0.000 0.219 382 R C 0.388 176.502 176.300 -0.311 0.000 1.080 382 R CA 0.936 56.807 56.100 -0.382 0.000 0.995 382 R CB -0.567 29.608 30.300 -0.209 0.000 0.875 382 R HN 0.166 nan 8.270 nan 0.000 0.462 383 T N 1.726 116.130 114.554 -0.250 0.000 2.817 383 T HA -0.038 4.313 4.350 0.002 0.000 0.295 383 T C -0.151 174.426 174.700 -0.205 0.000 0.958 383 T CA -0.042 61.946 62.100 -0.187 0.000 1.157 383 T CB 0.832 69.619 68.868 -0.135 0.000 0.898 383 T HN 0.006 nan 8.240 nan 0.000 0.536 384 D N 3.397 123.694 120.400 -0.171 0.000 2.374 384 D HA 0.091 4.732 4.640 0.002 0.000 0.240 384 D C 1.097 177.326 176.300 -0.120 0.000 1.229 384 D CA -0.696 53.213 54.000 -0.152 0.000 0.895 384 D CB 0.423 41.148 40.800 -0.124 0.000 1.046 384 D HN 0.343 nan 8.370 nan 0.000 0.498 385 V N 1.679 121.523 119.914 -0.117 0.000 3.633 385 V HA 0.136 4.257 4.120 0.002 0.000 0.283 385 V C 1.672 177.735 176.094 -0.053 0.000 1.305 385 V CA 0.077 62.324 62.300 -0.088 0.000 1.153 385 V CB 0.018 31.785 31.823 -0.094 0.000 0.950 385 V HN 0.298 nan 8.190 nan 0.000 0.432 386 E N 2.570 122.738 120.200 -0.053 0.000 2.130 386 E HA -0.123 4.228 4.350 0.002 0.000 0.196 386 E C -0.197 176.411 176.600 0.013 0.000 0.998 386 E CA 2.343 58.726 56.400 -0.028 0.000 0.806 386 E CB -1.416 28.263 29.700 -0.034 0.000 0.738 386 E HN 0.519 nan 8.360 nan 0.000 0.459 387 P HA -0.091 nan 4.420 nan 0.000 0.217 387 P C 1.211 178.650 177.300 0.232 0.000 1.150 387 P CA 1.264 64.441 63.100 0.128 0.000 0.832 387 P CB -0.024 31.749 31.700 0.121 0.000 0.787 388 I N -1.807 118.864 120.570 0.168 0.000 2.252 388 I HA -0.212 3.960 4.170 0.002 0.000 0.245 388 I C 1.904 178.086 176.117 0.109 0.000 1.102 388 I CA 1.160 62.586 61.300 0.210 0.000 1.385 388 I CB -0.655 37.394 38.000 0.082 0.000 1.064 388 I HN -0.102 nan 8.210 nan 0.000 0.414 389 L N 0.841 122.092 121.223 0.047 0.000 2.046 389 L HA -0.153 4.188 4.340 0.002 0.000 0.208 389 L C 2.696 179.578 176.870 0.019 0.000 1.077 389 L CA 2.124 56.975 54.840 0.019 0.000 0.747 389 L CB -1.143 40.910 42.059 -0.010 0.000 0.896 389 L HN 0.191 nan 8.230 nan 0.000 0.432 390 A N -0.841 121.991 122.820 0.021 0.000 1.898 390 A HA -0.210 4.112 4.320 0.002 0.000 0.216 390 A C 2.314 179.886 177.584 -0.020 0.000 1.181 390 A CA 1.597 53.636 52.037 0.003 0.000 0.620 390 A CB -0.501 18.503 19.000 0.007 0.000 0.819 390 A HN 0.388 nan 8.150 nan 0.000 0.442 391 E N 0.446 120.626 120.200 -0.034 0.000 2.106 391 E HA -0.044 4.307 4.350 0.002 0.000 0.192 391 E C 1.952 178.499 176.600 -0.088 0.000 0.984 391 E CA 1.540 57.854 56.400 -0.144 0.000 0.806 391 E CB -0.471 28.994 29.700 -0.392 0.000 0.750 391 E HN 0.448 nan 8.360 nan 0.000 0.458 392 A N 0.854 123.662 122.820 -0.019 0.000 1.902 392 A HA -0.194 4.128 4.320 0.002 0.000 0.217 392 A C 2.247 179.837 177.584 0.011 0.000 1.181 392 A CA 1.732 53.774 52.037 0.009 0.000 0.623 392 A CB -0.489 18.534 19.000 0.039 0.000 0.818 392 A HN 0.226 nan 8.150 nan 0.000 0.443 393 R N -1.128 119.377 120.500 0.009 0.000 2.073 393 R HA -0.098 4.244 4.340 0.002 0.000 0.234 393 R C 2.562 178.860 176.300 -0.003 0.000 1.134 393 R CA 1.434 57.541 56.100 0.013 0.000 0.952 393 R CB -0.347 29.958 30.300 0.008 0.000 0.850 393 R HN 0.555 nan 8.270 nan 0.000 0.433 394 R N 1.254 121.739 120.500 -0.025 0.000 2.083 394 R HA -0.129 4.213 4.340 0.002 0.000 0.237 394 R C 2.059 178.337 176.300 -0.036 0.000 1.137 394 R CA 1.619 57.696 56.100 -0.038 0.000 0.951 394 R CB -0.034 30.229 30.300 -0.063 0.000 0.851 394 R HN 0.173 nan 8.270 nan 0.000 0.434 395 R N -0.505 119.970 120.500 -0.042 0.000 2.285 395 R HA -0.039 4.303 4.340 0.002 0.000 0.213 395 R C 1.332 177.630 176.300 -0.002 0.000 1.068 395 R CA 1.488 57.569 56.100 -0.031 0.000 1.004 395 R CB 0.046 30.322 30.300 -0.041 0.000 0.873 395 R HN 0.375 nan 8.270 nan 0.000 0.467 396 T N -3.820 110.741 114.554 0.012 0.000 3.129 396 T HA 0.313 4.664 4.350 0.002 0.000 0.267 396 T C 1.091 175.811 174.700 0.033 0.000 1.018 396 T CA 0.195 62.316 62.100 0.035 0.000 0.903 396 T CB 1.176 70.082 68.868 0.065 0.000 1.067 396 T HN 0.308 nan 8.240 nan 0.000 0.549 397 G N 0.100 108.908 108.800 0.014 0.000 2.141 397 G HA2 -0.016 3.945 3.960 0.002 0.000 0.231 397 G HA3 -0.016 3.945 3.960 0.002 0.000 0.231 397 G C 0.423 175.328 174.900 0.009 0.000 0.984 397 G CA -0.269 44.836 45.100 0.009 0.000 0.660 397 G HN 1.002 nan 8.290 nan 0.000 0.525 398 G N -0.598 108.207 108.800 0.009 0.000 2.583 398 G HA2 0.859 4.820 3.960 0.002 0.000 0.280 398 G HA3 0.859 4.820 3.960 0.002 0.000 0.280 398 G C 0.124 175.022 174.900 -0.005 0.000 1.376 398 G CA 0.144 45.249 45.100 0.008 0.000 1.043 398 G HN 1.522 nan 8.290 nan 0.000 0.538 399 A N -1.244 121.575 122.820 -0.002 0.000 2.317 399 A HA 0.574 4.896 4.320 0.002 0.000 0.327 399 A C 1.126 178.706 177.584 -0.007 0.000 1.178 399 A CA -0.502 51.532 52.037 -0.005 0.000 0.817 399 A CB 1.655 20.657 19.000 0.003 0.000 1.189 399 A HN 0.666 nan 8.150 nan 0.000 0.489 400 V N 1.307 121.214 119.914 -0.012 0.000 2.287 400 V HA -0.120 4.001 4.120 0.002 0.000 0.248 400 V C 0.872 176.962 176.094 -0.006 0.000 1.053 400 V CA 2.418 64.710 62.300 -0.012 0.000 1.027 400 V CB -0.281 31.532 31.823 -0.016 0.000 0.646 400 V HN 0.887 nan 8.190 nan 0.000 0.447 401 D N -1.311 119.088 120.400 -0.002 0.000 2.432 401 D HA 0.237 4.878 4.640 0.002 0.000 0.265 401 D C -1.934 174.373 176.300 0.011 0.000 1.160 401 D CA -2.069 51.933 54.000 0.002 0.000 0.911 401 D CB 1.842 42.645 40.800 0.005 0.000 1.052 401 D HN 0.077 nan 8.370 nan 0.000 0.508 402 P HA -0.182 nan 4.420 nan 0.000 0.216 402 P C 1.621 178.945 177.300 0.040 0.000 1.157 402 P CA 0.736 63.842 63.100 0.011 0.000 0.880 402 P CB 0.527 32.217 31.700 -0.017 0.000 0.791 403 V N -0.329 119.602 119.914 0.028 0.000 2.379 403 V HA -0.201 3.921 4.120 0.002 0.000 0.245 403 V C 2.449 178.615 176.094 0.121 0.000 1.044 403 V CA 2.058 64.398 62.300 0.068 0.000 1.036 403 V CB -1.704 30.132 31.823 0.023 0.000 0.664 403 V HN 0.097 nan 8.190 nan 0.000 0.453 404 A N -0.102 122.759 122.820 0.068 0.000 1.902 404 A HA -0.231 4.090 4.320 0.002 0.000 0.217 404 A C 2.400 180.019 177.584 0.059 0.000 1.181 404 A CA 2.571 54.641 52.037 0.055 0.000 0.623 404 A CB -0.968 18.049 19.000 0.028 0.000 0.818 404 A HN 0.496 nan 8.150 nan 0.000 0.443 405 T N -1.647 112.943 114.554 0.060 0.000 2.821 405 T HA -0.145 4.206 4.350 0.002 0.000 0.267 405 T C 1.777 176.522 174.700 0.074 0.000 1.046 405 T CA 1.561 63.691 62.100 0.049 0.000 1.139 405 T CB -0.421 68.469 68.868 0.037 0.000 0.871 405 T HN 0.581 nan 8.240 nan 0.000 0.454 406 Y N 2.259 122.552 120.300 -0.011 0.000 2.128 406 Y HA -0.151 4.400 4.550 0.002 0.000 0.284 406 Y C 2.448 178.366 175.900 0.030 0.000 1.154 406 Y CA 1.342 59.440 58.100 -0.003 0.000 1.149 406 Y CB -0.164 38.284 38.460 -0.019 0.000 0.976 406 Y HN 0.007 nan 8.280 nan 0.000 0.505 407 R N -0.190 120.331 120.500 0.035 0.000 2.092 407 R HA -0.067 4.274 4.340 0.002 0.000 0.231 407 R C 2.459 178.714 176.300 -0.075 0.000 1.119 407 R CA 0.971 57.039 56.100 -0.052 0.000 0.970 407 R CB -0.540 29.794 30.300 0.057 0.000 0.864 407 R HN 0.433 nan 8.270 nan 0.000 0.440 408 A N 1.030 123.829 122.820 -0.035 0.000 2.015 408 A HA -0.142 4.179 4.320 0.002 0.000 0.219 408 A C 2.168 179.725 177.584 -0.045 0.000 1.163 408 A CA 1.651 53.670 52.037 -0.030 0.000 0.646 408 A CB -0.358 18.636 19.000 -0.011 0.000 0.806 408 A HN 0.411 nan 8.150 nan 0.000 0.448 409 S N -1.521 114.139 115.700 -0.068 0.000 2.428 409 S HA 0.282 4.754 4.470 0.002 0.000 0.230 409 S C 1.603 176.166 174.600 -0.060 0.000 1.014 409 S CA 1.279 59.449 58.200 -0.051 0.000 0.957 409 S CB -0.598 62.581 63.200 -0.036 0.000 0.784 409 S HN 1.926 nan 8.310 nan 0.000 0.499 410 G N 0.221 108.948 108.800 -0.122 0.000 2.143 410 G HA2 -0.384 3.577 3.960 0.002 0.000 0.248 410 G HA3 -0.384 3.577 3.960 0.002 0.000 0.248 410 G C 0.265 175.099 174.900 -0.110 0.000 0.991 410 G CA 0.479 45.513 45.100 -0.110 0.000 0.689 410 G HN 0.596 nan 8.290 nan 0.000 0.522 411 Y N 1.061 121.188 120.300 -0.289 0.000 2.081 411 Y HA -0.245 4.306 4.550 0.002 0.000 0.280 411 Y C 2.813 178.634 175.900 -0.132 0.000 1.163 411 Y CA 2.999 60.976 58.100 -0.206 0.000 1.135 411 Y CB -0.216 38.103 38.460 -0.235 0.000 0.970 411 Y HN 0.343 nan 8.280 nan 0.000 0.498 412 R N 0.882 121.318 120.500 -0.107 0.000 2.091 412 R HA -0.168 4.173 4.340 0.002 0.000 0.238 412 R C 2.258 178.500 176.300 -0.097 0.000 1.136 412 R CA 1.833 57.915 56.100 -0.030 0.000 0.959 412 R CB -1.248 29.098 30.300 0.077 0.000 0.856 412 R HN 0.432 nan 8.270 nan 0.000 0.437 413 A N 0.768 123.530 122.820 -0.098 0.000 1.933 413 A HA -0.168 4.154 4.320 0.002 0.000 0.218 413 A C 2.277 179.798 177.584 -0.106 0.000 1.175 413 A CA 1.612 53.603 52.037 -0.078 0.000 0.628 413 A CB -0.656 18.307 19.000 -0.062 0.000 0.814 413 A HN 0.460 nan 8.150 nan 0.000 0.444 414 R N 0.268 120.672 120.500 -0.160 0.000 2.070 414 R HA -0.133 4.209 4.340 0.002 0.000 0.232 414 R C 2.077 178.254 176.300 -0.205 0.000 1.138 414 R CA 2.502 58.497 56.100 -0.176 0.000 0.936 414 R CB -0.734 29.440 30.300 -0.209 0.000 0.839 414 R HN 0.484 nan 8.270 nan 0.000 0.429 415 V N -1.083 118.629 119.914 -0.337 0.000 2.594 415 V HA -0.030 4.091 4.120 0.002 0.000 0.253 415 V C 2.383 178.405 176.094 -0.121 0.000 1.069 415 V CA 1.610 63.758 62.300 -0.254 0.000 1.082 415 V CB -1.131 30.491 31.823 -0.335 0.000 0.680 415 V HN 0.432 nan 8.190 nan 0.000 0.469 416 A N 0.687 123.446 122.820 -0.101 0.000 1.972 416 A HA 0.135 4.457 4.320 0.002 0.000 0.219 416 A C 2.421 179.983 177.584 -0.037 0.000 1.169 416 A CA 2.062 54.071 52.037 -0.046 0.000 0.635 416 A CB -0.809 18.172 19.000 -0.032 0.000 0.810 416 A HN 0.921 nan 8.150 nan 0.000 0.446 417 A N -0.278 122.512 122.820 -0.051 0.000 2.016 417 A HA -0.013 4.308 4.320 0.002 0.000 0.217 417 A C 1.829 179.395 177.584 -0.030 0.000 1.162 417 A CA 1.243 53.259 52.037 -0.036 0.000 0.662 417 A CB -0.278 18.699 19.000 -0.039 0.000 0.812 417 A HN 0.618 nan 8.150 nan 0.000 0.450 418 E N -0.311 119.864 120.200 -0.042 0.000 2.230 418 E HA 0.005 4.356 4.350 0.002 0.000 0.192 418 E C 0.363 176.956 176.600 -0.012 0.000 0.987 418 E CA 0.215 56.599 56.400 -0.028 0.000 0.841 418 E CB 0.114 29.791 29.700 -0.039 0.000 0.783 418 E HN 0.484 nan 8.360 nan 0.000 0.481 419 R N 1.818 122.311 120.500 -0.011 0.000 2.668 419 R HA 0.304 4.646 4.340 0.002 0.000 0.279 419 R C -2.342 173.964 176.300 0.009 0.000 0.976 419 R CA -2.072 54.031 56.100 0.006 0.000 0.978 419 R CB 0.488 30.795 30.300 0.012 0.000 1.133 419 R HN -0.039 nan 8.270 nan 0.000 0.484 420 P HA 0.029 nan 4.420 nan 0.000 0.269 420 P C -0.764 176.547 177.300 0.018 0.000 1.215 420 P CA -0.214 62.896 63.100 0.016 0.000 0.780 420 P CB 0.644 32.356 31.700 0.019 0.000 0.898 421 A N 2.324 125.154 122.820 0.017 0.000 2.386 421 A HA 0.423 4.744 4.320 0.002 0.000 0.248 421 A C 0.462 178.060 177.584 0.023 0.000 1.082 421 A CA -0.018 52.032 52.037 0.021 0.000 0.789 421 A CB -0.221 18.791 19.000 0.020 0.000 1.025 421 A HN 0.553 nan 8.150 nan 0.000 0.490 422 S N -1.122 114.595 115.700 0.028 0.000 2.664 422 S HA 0.681 5.153 4.470 0.002 0.000 0.304 422 S C -0.269 174.349 174.600 0.030 0.000 1.099 422 S CA -0.224 57.992 58.200 0.027 0.000 1.003 422 S CB 1.637 64.856 63.200 0.031 0.000 1.092 422 S HN 1.432 nan 8.310 nan 0.000 0.525 423 V N -0.840 119.088 119.914 0.024 0.000 2.680 423 V HA 0.968 5.089 4.120 0.002 0.000 0.309 423 V C 0.017 176.121 176.094 0.018 0.000 1.052 423 V CA -1.210 61.105 62.300 0.026 0.000 0.908 423 V CB 0.876 32.709 31.823 0.018 0.000 1.001 423 V HN 1.000 nan 8.190 nan 0.000 0.431 424 A N 2.683 125.521 122.820 0.030 0.000 2.332 424 A HA 0.967 5.288 4.320 0.002 0.000 0.258 424 A C 0.619 178.176 177.584 -0.044 0.000 1.087 424 A CA 0.370 52.405 52.037 -0.004 0.000 0.802 424 A CB 0.603 19.649 19.000 0.077 0.000 1.042 424 A HN 2.260 nan 8.150 nan 0.000 0.489 425 G N -1.211 107.516 108.800 -0.121 0.000 2.548 425 G HA2 0.605 4.566 3.960 0.002 0.000 0.301 425 G HA3 0.605 4.566 3.960 0.002 0.000 0.301 425 G C -0.176 174.640 174.900 -0.140 0.000 1.349 425 G CA -0.017 45.028 45.100 -0.093 0.000 0.792 425 G HN 1.290 nan 8.290 nan 0.000 0.481 426 G N -1.286 107.467 108.800 -0.078 0.000 2.580 426 G HA2 0.626 4.587 3.960 0.002 0.000 0.278 426 G HA3 0.626 4.587 3.960 0.002 0.000 0.278 426 G C 0.610 175.469 174.900 -0.069 0.000 1.212 426 G CA 0.455 45.517 45.100 -0.064 0.000 0.939 426 G HN 1.078 nan 8.290 nan 0.000 0.513 427 G N -1.362 107.401 108.800 -0.061 0.000 2.510 427 G HA2 0.430 4.391 3.960 0.002 0.000 0.280 427 G HA3 0.430 4.391 3.960 0.002 0.000 0.280 427 G C 1.093 175.956 174.900 -0.062 0.000 1.386 427 G CA 0.139 45.196 45.100 -0.071 0.000 1.047 427 G HN 1.020 nan 8.290 nan 0.000 0.527 428 G N -0.889 107.876 108.800 -0.057 0.000 2.956 428 G HA2 0.006 3.967 3.960 0.002 0.000 0.207 428 G HA3 0.006 3.967 3.960 0.002 0.000 0.207 428 G C 1.390 176.259 174.900 -0.052 0.000 1.162 428 G CA 0.180 45.260 45.100 -0.034 0.000 0.796 428 G HN 0.482 nan 8.290 nan 0.000 0.527 429 I N 0.277 120.781 120.570 -0.110 0.000 2.335 429 I HA 0.019 4.190 4.170 0.002 0.000 0.251 429 I C 1.160 177.251 176.117 -0.044 0.000 1.129 429 I CA 1.059 62.284 61.300 -0.125 0.000 1.402 429 I CB 0.087 37.945 38.000 -0.236 0.000 1.069 429 I HN 0.308 nan 8.210 nan 0.000 0.424 430 I N 0.000 120.556 120.570 -0.023 0.000 2.984 430 I HA 0.000 4.171 4.170 0.002 0.000 0.288 430 I CA 0.000 61.301 61.300 0.001 0.000 1.566 430 I CB 0.000 38.009 38.000 0.015 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494