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 2pvz_1_A DATA FIRST_RESID 5 DATA SEQUENCE LFPPQIKVAA TYMRGGTSKG VFFRLQDLPE AAQVPGPARD ALLLRVIGSP DATA SEQUENCE DPYAKQIDGM GGATSSTSKT VILSHSSKAN HDVDYLFGQV SIDKPFVDWS DATA SEQUENCE GNXGNLTAAV GAFAISNGLI DAARIPRNGV CTVRIWQANI GKTIIAHVPI DATA SEQUENCE TDGAVQETGD FELDGVTFPA AEVQIEFMNP AADXXXXXXC MFPTGNLVDV DATA SEQUENCE LEVPGIGRFN ATMINAGIPT IFINAEDLGY TGTELQDDIN SDNAALAKFE DATA SEQUENCE TIRAHGALRM GLIKHIDEAA SRQHTPKIAF VAPPKSYASS SGKTVAAEDV DATA SEQUENCE DLLVRALSMG KLHHAMMGTA AVAIGTAAAI PGTLVNLAAG GGEKEAVRFG DATA SEQUENCE HPSGTLRVGA QAVQENGEWT VIKAIMSRSA RVLMEGFVRV PKP 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.612 176.870 -0.430 0.000 1.165 5 L CA 0.000 54.719 54.840 -0.202 0.000 0.813 5 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 6 F N 4.748 124.699 119.950 0.002 0.000 2.445 6 F HA 0.755 5.279 4.527 -0.005 0.000 0.348 6 F C -1.884 173.917 175.800 0.002 0.000 1.125 6 F CA -1.713 56.289 58.000 0.003 0.000 0.983 6 F CB 1.009 40.012 39.000 0.004 0.000 1.198 6 F HN -0.110 nan 8.300 nan 0.000 0.436 7 P HA 0.228 nan 4.420 nan 0.000 0.272 7 P C -2.521 174.831 177.300 0.087 0.000 1.230 7 P CA -0.952 62.195 63.100 0.078 0.000 0.788 7 P CB 0.026 31.752 31.700 0.044 0.000 0.949 8 P HA 0.090 nan 4.420 nan 0.000 0.270 8 P C -0.151 177.173 177.300 0.040 0.000 1.223 8 P CA -0.122 63.003 63.100 0.042 0.000 0.785 8 P CB 0.552 32.265 31.700 0.022 0.000 0.923 9 Q N 0.397 120.217 119.800 0.034 0.000 2.386 9 Q HA 0.127 4.475 4.340 0.013 0.000 0.282 9 Q C 0.585 176.602 176.000 0.029 0.000 1.050 9 Q CA 0.030 55.854 55.803 0.035 0.000 0.918 9 Q CB 0.145 28.902 28.738 0.032 0.000 1.266 9 Q HN 0.450 nan 8.270 nan 0.000 0.423 10 I N -1.538 119.054 120.570 0.037 0.000 2.713 10 I HA 0.342 4.520 4.170 0.013 0.000 0.300 10 I C -0.481 175.670 176.117 0.057 0.000 1.009 10 I CA -0.657 60.665 61.300 0.038 0.000 1.305 10 I CB 0.717 38.743 38.000 0.043 0.000 1.430 10 I HN 0.282 nan 8.210 nan 0.000 0.546 11 K N 3.950 124.383 120.400 0.054 0.000 2.244 11 K HA 0.683 5.011 4.320 0.013 0.000 0.260 11 K C -1.406 175.343 176.600 0.249 0.000 0.951 11 K CA -0.812 55.543 56.287 0.114 0.000 0.826 11 K CB 2.478 34.929 32.500 -0.082 0.000 1.108 11 K HN 0.473 nan 8.250 nan 0.000 0.433 12 V N 2.179 122.316 119.914 0.371 0.000 2.483 12 V HA 0.345 4.473 4.120 0.013 0.000 0.297 12 V C -0.165 176.191 176.094 0.436 0.000 1.027 12 V CA -1.175 61.357 62.300 0.388 0.000 0.855 12 V CB 1.519 33.531 31.823 0.316 0.000 0.995 12 V HN 0.943 nan 8.190 nan 0.000 0.424 13 A N 3.953 126.973 122.820 0.334 0.000 2.520 13 A HA 0.738 5.065 4.320 0.013 0.000 0.245 13 A C 0.442 178.070 177.584 0.074 0.000 1.072 13 A CA 0.754 52.726 52.037 -0.109 0.000 0.761 13 A CB 0.098 19.006 19.000 -0.153 0.000 1.004 13 A HN 1.758 nan 8.150 nan 0.000 0.499 14 A N 2.152 124.925 122.820 -0.078 0.000 2.612 14 A HA 0.789 5.117 4.320 0.013 0.000 0.293 14 A C -0.410 177.144 177.584 -0.050 0.000 1.075 14 A CA -0.438 51.532 52.037 -0.111 0.000 0.680 14 A CB 1.079 19.907 19.000 -0.288 0.000 1.279 14 A HN 0.972 nan 8.150 nan 0.000 0.411 15 T N 1.082 115.658 114.554 0.037 0.000 2.841 15 T HA 0.508 4.865 4.350 0.013 0.000 0.285 15 T C -1.526 173.272 174.700 0.164 0.000 0.991 15 T CA -0.085 62.083 62.100 0.114 0.000 0.966 15 T CB 0.900 69.897 68.868 0.214 0.000 0.962 15 T HN 0.535 nan 8.240 nan 0.000 0.438 16 Y N 4.369 124.672 120.300 0.005 0.000 2.367 16 Y HA 0.655 5.214 4.550 0.015 0.000 0.342 16 Y C -0.461 175.453 175.900 0.022 0.000 0.979 16 Y CA -1.250 56.875 58.100 0.041 0.000 1.161 16 Y CB 0.492 38.966 38.460 0.023 0.000 1.155 16 Y HN 0.563 nan 8.280 nan 0.000 0.503 17 M N 6.075 125.525 119.600 -0.249 0.000 2.518 17 M HA 0.459 4.946 4.480 0.013 0.000 0.300 17 M C -0.771 175.360 176.300 -0.282 0.000 1.175 17 M CA -0.989 54.135 55.300 -0.295 0.000 0.890 17 M CB 2.780 35.093 32.600 -0.479 0.000 1.710 17 M HN 0.504 nan 8.290 nan 0.000 0.453 18 R N 0.687 121.065 120.500 -0.203 0.000 2.297 18 R HA 0.660 5.007 4.340 0.013 0.000 0.308 18 R C -0.682 175.592 176.300 -0.043 0.000 1.029 18 R CA -0.181 55.858 56.100 -0.101 0.000 0.929 18 R CB 1.057 31.323 30.300 -0.057 0.000 1.046 18 R HN 0.907 nan 8.270 nan 0.000 0.461 19 G N 2.091 110.905 108.800 0.024 0.000 2.683 19 G HA2 0.500 4.467 3.960 0.013 0.000 0.299 19 G HA3 0.500 4.467 3.960 0.013 0.000 0.299 19 G C 0.148 175.088 174.900 0.066 0.000 1.432 19 G CA -0.090 45.037 45.100 0.046 0.000 0.978 19 G HN 0.968 nan 8.290 nan 0.000 0.513 20 G N 2.121 110.964 108.800 0.071 0.000 2.611 20 G HA2 -0.207 3.760 3.960 0.013 0.000 0.301 20 G HA3 -0.207 3.760 3.960 0.013 0.000 0.301 20 G C 1.250 176.202 174.900 0.088 0.000 1.233 20 G CA 1.463 46.614 45.100 0.086 0.000 0.993 20 G HN 1.939 nan 8.290 nan 0.000 0.553 21 T N -1.967 112.649 114.554 0.103 0.000 3.273 21 T HA 0.646 5.003 4.350 0.013 0.000 0.254 21 T C 0.393 175.221 174.700 0.212 0.000 1.002 21 T CA 0.864 63.064 62.100 0.167 0.000 0.913 21 T CB 0.151 69.117 68.868 0.164 0.000 1.056 21 T HN 0.818 nan 8.240 nan 0.000 0.576 22 S N 0.661 116.441 115.700 0.134 0.000 2.599 22 S HA 0.611 5.088 4.470 0.013 0.000 0.294 22 S C -0.702 173.933 174.600 0.059 0.000 1.094 22 S CA -1.052 57.220 58.200 0.120 0.000 0.931 22 S CB 2.075 65.345 63.200 0.117 0.000 1.093 22 S HN 0.334 nan 8.310 nan 0.000 0.488 23 K N 0.640 121.066 120.400 0.042 0.000 2.259 23 K HA 0.741 5.068 4.320 0.013 0.000 0.252 23 K C -0.342 176.292 176.600 0.057 0.000 0.936 23 K CA -0.846 55.412 56.287 -0.049 0.000 0.810 23 K CB 2.113 34.533 32.500 -0.133 0.000 1.143 23 K HN 0.738 nan 8.250 nan 0.000 0.427 24 G N 0.453 109.298 108.800 0.074 0.000 2.690 24 G HA2 0.447 4.415 3.960 0.013 0.000 0.293 24 G HA3 0.447 4.415 3.960 0.013 0.000 0.293 24 G C -1.416 173.662 174.900 0.297 0.000 1.399 24 G CA -0.543 44.659 45.100 0.170 0.000 0.890 24 G HN 0.283 nan 8.290 nan 0.000 0.485 25 V N 1.218 121.244 119.914 0.187 0.000 2.383 25 V HA 0.460 4.588 4.120 0.013 0.000 0.275 25 V C -0.651 175.302 176.094 -0.234 0.000 1.036 25 V CA -0.301 62.052 62.300 0.088 0.000 0.889 25 V CB 0.326 32.143 31.823 -0.010 0.000 0.985 25 V HN 0.509 nan 8.190 nan 0.000 0.459 26 F N 4.747 124.442 119.950 -0.424 0.000 2.443 26 F HA 0.718 5.252 4.527 0.012 0.000 0.335 26 F C -0.200 175.179 175.800 -0.701 0.000 1.104 26 F CA -0.488 57.199 58.000 -0.523 0.000 1.013 26 F CB 1.564 40.181 39.000 -0.638 0.000 1.136 26 F HN 0.319 nan 8.300 nan 0.000 0.470 27 F N 1.156 121.050 119.950 -0.094 0.000 2.565 27 F HA 0.535 5.068 4.527 0.011 0.000 0.313 27 F C -0.026 175.799 175.800 0.042 0.000 1.091 27 F CA -1.245 56.781 58.000 0.042 0.000 0.915 27 F CB 1.538 40.574 39.000 0.059 0.000 1.208 27 F HN 0.231 nan 8.300 nan 0.000 0.453 28 R N 1.988 122.753 120.500 0.441 0.000 2.491 28 R HA 0.156 4.504 4.340 0.013 0.000 0.283 28 R C 1.102 177.558 176.300 0.259 0.000 1.072 28 R CA -0.491 55.827 56.100 0.363 0.000 1.048 28 R CB 0.690 31.194 30.300 0.340 0.000 0.983 28 R HN 0.690 nan 8.270 nan 0.000 0.450 29 L N 4.002 125.339 121.223 0.189 0.000 2.021 29 L HA -0.300 4.048 4.340 0.013 0.000 0.215 29 L C 2.331 179.261 176.870 0.100 0.000 1.074 29 L CA 2.045 56.955 54.840 0.116 0.000 0.760 29 L CB -0.525 41.589 42.059 0.092 0.000 0.889 29 L HN 0.726 nan 8.230 nan 0.000 0.433 30 Q N -2.314 117.557 119.800 0.119 0.000 2.436 30 Q HA -0.168 4.180 4.340 0.013 0.000 0.209 30 Q C 1.026 177.092 176.000 0.109 0.000 0.965 30 Q CA 1.414 57.276 55.803 0.098 0.000 0.910 30 Q CB -0.365 28.430 28.738 0.095 0.000 0.980 30 Q HN 0.486 nan 8.270 nan 0.000 0.491 31 D N 0.867 121.357 120.400 0.149 0.000 2.323 31 D HA 0.125 4.773 4.640 0.013 0.000 0.209 31 D C 0.443 176.831 176.300 0.146 0.000 0.973 31 D CA 0.222 54.326 54.000 0.173 0.000 0.874 31 D CB 0.202 41.143 40.800 0.236 0.000 0.930 31 D HN 0.251 nan 8.370 nan 0.000 0.521 32 L N 1.669 122.940 121.223 0.081 0.000 2.439 32 L HA 0.168 4.516 4.340 0.013 0.000 0.269 32 L C -1.948 174.925 176.870 0.005 0.000 1.179 32 L CA -1.641 53.189 54.840 -0.017 0.000 0.828 32 L CB -0.027 41.968 42.059 -0.107 0.000 1.106 32 L HN -0.250 nan 8.230 nan 0.000 0.467 33 P HA -0.048 nan 4.420 nan 0.000 0.265 33 P C 0.364 177.657 177.300 -0.012 0.000 1.187 33 P CA 0.039 63.139 63.100 0.000 0.000 0.766 33 P CB 0.450 32.144 31.700 -0.009 0.000 0.820 34 E N 2.383 122.583 120.200 -0.001 0.000 2.114 34 E HA -0.280 4.078 4.350 0.013 0.000 0.199 34 E C 1.899 178.487 176.600 -0.019 0.000 1.008 34 E CA 2.025 58.422 56.400 -0.006 0.000 0.810 34 E CB -0.504 29.196 29.700 0.001 0.000 0.739 34 E HN 0.544 nan 8.360 nan 0.000 0.456 35 A N 1.184 123.991 122.820 -0.021 0.000 1.978 35 A HA -0.103 4.224 4.320 0.013 0.000 0.220 35 A C 2.228 179.785 177.584 -0.045 0.000 1.170 35 A CA 1.812 53.832 52.037 -0.029 0.000 0.636 35 A CB -0.293 18.693 19.000 -0.023 0.000 0.810 35 A HN 0.260 nan 8.150 nan 0.000 0.448 36 A N -1.316 121.471 122.820 -0.055 0.000 2.275 36 A HA 0.178 4.506 4.320 0.013 0.000 0.212 36 A C 1.628 179.158 177.584 -0.091 0.000 1.201 36 A CA 0.375 52.363 52.037 -0.082 0.000 0.843 36 A CB -0.215 18.721 19.000 -0.108 0.000 0.873 36 A HN 0.609 nan 8.150 nan 0.000 0.492 37 Q N -0.094 119.667 119.800 -0.065 0.000 2.444 37 Q HA 0.105 4.453 4.340 0.013 0.000 0.206 37 Q C 0.229 176.187 176.000 -0.069 0.000 0.948 37 Q CA 0.510 56.280 55.803 -0.054 0.000 0.946 37 Q CB 0.137 28.860 28.738 -0.024 0.000 1.027 37 Q HN 0.642 nan 8.270 nan 0.000 0.513 38 V N -3.148 116.714 119.914 -0.088 0.000 2.914 38 V HA 0.605 4.733 4.120 0.013 0.000 0.314 38 V C -2.853 173.144 176.094 -0.161 0.000 1.084 38 V CA -3.194 59.040 62.300 -0.110 0.000 0.963 38 V CB 1.502 33.276 31.823 -0.081 0.000 1.025 38 V HN -0.178 nan 8.190 nan 0.000 0.432 39 P HA 0.578 nan 4.420 nan 0.000 0.269 39 P C 0.302 177.489 177.300 -0.190 0.000 1.209 39 P CA 1.165 64.084 63.100 -0.301 0.000 0.776 39 P CB 0.660 32.151 31.700 -0.347 0.000 0.876 40 G N 2.145 110.845 108.800 -0.167 0.000 2.369 40 G HA2 0.028 3.996 3.960 0.013 0.000 0.295 40 G HA3 0.028 3.996 3.960 0.013 0.000 0.295 40 G C -2.628 172.250 174.900 -0.037 0.000 1.298 40 G CA -0.720 44.330 45.100 -0.083 0.000 0.940 40 G HN 0.149 nan 8.290 nan 0.000 0.536 41 P HA -0.111 nan 4.420 nan 0.000 0.216 41 P C 2.252 179.551 177.300 -0.003 0.000 1.157 41 P CA 3.161 66.263 63.100 0.003 0.000 0.880 41 P CB 0.015 31.717 31.700 0.004 0.000 0.791 42 A N -0.457 122.353 122.820 -0.017 0.000 1.902 42 A HA -0.227 4.101 4.320 0.013 0.000 0.217 42 A C 2.420 179.987 177.584 -0.028 0.000 1.181 42 A CA 1.815 53.840 52.037 -0.020 0.000 0.623 42 A CB -1.125 17.860 19.000 -0.027 0.000 0.818 42 A HN 0.066 nan 8.150 nan 0.000 0.443 43 R N -0.343 120.134 120.500 -0.038 0.000 2.073 43 R HA -0.167 4.180 4.340 0.013 0.000 0.234 43 R C 1.424 177.735 176.300 0.018 0.000 1.134 43 R CA 1.949 58.026 56.100 -0.039 0.000 0.952 43 R CB -0.407 29.848 30.300 -0.074 0.000 0.850 43 R HN 0.404 nan 8.270 nan 0.000 0.433 44 D N 0.477 120.909 120.400 0.055 0.000 2.117 44 D HA -0.115 4.533 4.640 0.013 0.000 0.197 44 D C 1.777 178.085 176.300 0.013 0.000 0.987 44 D CA 1.546 55.589 54.000 0.071 0.000 0.829 44 D CB -0.329 40.516 40.800 0.075 0.000 0.961 44 D HN 0.419 nan 8.370 nan 0.000 0.460 45 A N 0.680 123.506 122.820 0.009 0.000 1.902 45 A HA -0.148 4.179 4.320 0.013 0.000 0.217 45 A C 2.163 179.746 177.584 -0.002 0.000 1.181 45 A CA 1.143 53.183 52.037 0.005 0.000 0.623 45 A CB -0.768 18.237 19.000 0.008 0.000 0.818 45 A HN 0.258 nan 8.150 nan 0.000 0.443 46 L N -0.167 121.048 121.223 -0.015 0.000 1.994 46 L HA -0.126 4.222 4.340 0.013 0.000 0.208 46 L C 2.320 179.176 176.870 -0.023 0.000 1.071 46 L CA 1.862 56.685 54.840 -0.028 0.000 0.745 46 L CB -0.466 41.550 42.059 -0.071 0.000 0.892 46 L HN 0.406 nan 8.230 nan 0.000 0.431 47 L N -1.285 119.917 121.223 -0.035 0.000 2.083 47 L HA -0.221 4.126 4.340 0.013 0.000 0.209 47 L C 2.548 179.412 176.870 -0.010 0.000 1.083 47 L CA 1.118 55.949 54.840 -0.016 0.000 0.752 47 L CB -0.631 41.409 42.059 -0.033 0.000 0.899 47 L HN 0.314 nan 8.230 nan 0.000 0.433 48 L N -0.500 120.708 121.223 -0.026 0.000 2.012 48 L HA -0.243 4.105 4.340 0.013 0.000 0.210 48 L C 2.875 179.749 176.870 0.007 0.000 1.073 48 L CA 1.129 55.957 54.840 -0.019 0.000 0.748 48 L CB -0.409 41.642 42.059 -0.013 0.000 0.891 48 L HN 0.195 nan 8.230 nan 0.000 0.431 49 R N -0.191 120.318 120.500 0.016 0.000 2.075 49 R HA -0.097 4.251 4.340 0.013 0.000 0.232 49 R C 2.084 178.408 176.300 0.039 0.000 1.126 49 R CA 1.313 57.430 56.100 0.027 0.000 0.963 49 R CB -0.851 29.466 30.300 0.028 0.000 0.858 49 R HN 0.112 nan 8.270 nan 0.000 0.435 50 V N 0.743 120.691 119.914 0.058 0.000 2.332 50 V HA -0.252 3.875 4.120 0.013 0.000 0.248 50 V C 2.165 178.295 176.094 0.059 0.000 1.055 50 V CA 1.654 64.009 62.300 0.092 0.000 1.038 50 V CB -0.433 31.505 31.823 0.191 0.000 0.651 50 V HN 0.264 nan 8.190 nan 0.000 0.450 51 I N -0.150 120.447 120.570 0.046 0.000 2.617 51 I HA 0.072 4.249 4.170 0.013 0.000 0.256 51 I C 1.800 177.927 176.117 0.017 0.000 1.167 51 I CA 1.614 62.930 61.300 0.026 0.000 1.469 51 I CB -1.018 36.989 38.000 0.012 0.000 1.098 51 I HN 0.573 nan 8.210 nan 0.000 0.436 52 G N 0.837 109.650 108.800 0.021 0.000 2.145 52 G HA2 -0.178 3.790 3.960 0.013 0.000 0.176 52 G HA3 -0.178 3.790 3.960 0.013 0.000 0.176 52 G C 0.167 175.085 174.900 0.030 0.000 1.013 52 G CA 0.167 45.282 45.100 0.025 0.000 0.689 52 G HN 0.332 nan 8.290 nan 0.000 0.506 53 S N 0.911 116.623 115.700 0.021 0.000 2.648 53 S HA 0.827 5.304 4.470 0.013 0.000 0.305 53 S C -2.443 172.168 174.600 0.018 0.000 1.094 53 S CA -1.158 57.053 58.200 0.018 0.000 0.983 53 S CB 2.665 65.868 63.200 0.005 0.000 1.101 53 S HN 0.264 nan 8.310 nan 0.000 0.514 54 P HA 0.260 nan 4.420 nan 0.000 0.275 54 P C -1.291 176.017 177.300 0.015 0.000 1.227 54 P CA -0.102 63.008 63.100 0.016 0.000 0.781 54 P CB 0.407 32.115 31.700 0.013 0.000 0.906 55 D N 3.468 123.877 120.400 0.016 0.000 2.462 55 D HA 0.222 4.869 4.640 0.013 0.000 0.245 55 D C -1.512 174.774 176.300 -0.025 0.000 1.122 55 D CA -2.501 51.516 54.000 0.029 0.000 0.864 55 D CB 1.075 41.922 40.800 0.079 0.000 1.098 55 D HN 0.085 nan 8.370 nan 0.000 0.541 56 P HA -0.133 nan 4.420 nan 0.000 0.222 56 P C 0.818 177.960 177.300 -0.263 0.000 1.147 56 P CA 0.938 63.892 63.100 -0.243 0.000 0.790 56 P CB 0.073 31.544 31.700 -0.380 0.000 0.780 57 Y N 0.006 120.309 120.300 0.004 0.000 2.516 57 Y HA 0.300 4.858 4.550 0.012 0.000 0.291 57 Y C 1.742 177.644 175.900 0.003 0.000 1.131 57 Y CA 0.499 58.601 58.100 0.003 0.000 1.281 57 Y CB -0.713 37.748 38.460 0.001 0.000 1.013 57 Y HN -0.089 nan 8.280 nan 0.000 0.554 58 A N 0.337 123.229 122.820 0.121 0.000 2.791 58 A HA -0.266 4.062 4.320 0.013 0.000 0.292 58 A C 1.216 178.847 177.584 0.078 0.000 1.487 58 A CA 1.198 53.281 52.037 0.075 0.000 0.760 58 A CB -1.656 17.373 19.000 0.048 0.000 1.031 58 A HN 0.406 nan 8.150 nan 0.000 0.503 59 K N -1.091 119.367 120.400 0.096 0.000 2.464 59 K HA 0.177 4.504 4.320 0.013 0.000 0.206 59 K C 0.753 177.377 176.600 0.041 0.000 1.186 59 K CA 0.589 56.911 56.287 0.058 0.000 0.990 59 K CB 0.315 32.843 32.500 0.046 0.000 1.003 59 K HN 0.778 nan 8.250 nan 0.000 0.562 60 Q N 1.170 121.003 119.800 0.054 0.000 2.434 60 Q HA -0.179 4.169 4.340 0.013 0.000 0.299 60 Q C 0.644 176.655 176.000 0.017 0.000 1.286 60 Q CA 0.147 55.972 55.803 0.037 0.000 0.872 60 Q CB -1.066 27.689 28.738 0.028 0.000 1.193 60 Q HN 0.185 nan 8.270 nan 0.000 0.466 61 I N -0.328 120.249 120.570 0.012 0.000 2.676 61 I HA -0.102 4.076 4.170 0.013 0.000 0.259 61 I C 1.288 177.398 176.117 -0.012 0.000 1.194 61 I CA 1.111 62.403 61.300 -0.013 0.000 1.473 61 I CB -0.231 37.745 38.000 -0.040 0.000 1.096 61 I HN 0.189 nan 8.210 nan 0.000 0.443 62 D N 1.144 121.547 120.400 0.004 0.000 2.895 62 D HA 0.436 5.084 4.640 0.013 0.000 0.258 62 D C 0.388 176.692 176.300 0.008 0.000 1.311 62 D CA 0.116 54.119 54.000 0.005 0.000 0.843 62 D CB 0.083 40.893 40.800 0.017 0.000 1.055 62 D HN 0.310 nan 8.370 nan 0.000 0.486 63 G N -0.482 108.317 108.800 -0.003 0.000 2.489 63 G HA2 0.115 4.082 3.960 0.013 0.000 0.305 63 G HA3 0.115 4.082 3.960 0.013 0.000 0.305 63 G C 0.346 175.224 174.900 -0.037 0.000 1.311 63 G CA -0.458 44.638 45.100 -0.007 0.000 0.813 63 G HN -0.051 nan 8.290 nan 0.000 0.480 64 M N 0.727 120.296 119.600 -0.052 0.000 2.558 64 M HA 0.172 4.660 4.480 0.013 0.000 0.255 64 M C 1.616 177.872 176.300 -0.073 0.000 1.113 64 M CA 0.301 55.520 55.300 -0.136 0.000 1.097 64 M CB -0.936 31.561 32.600 -0.172 0.000 1.426 64 M HN 0.608 nan 8.290 nan 0.000 0.488 65 G N -0.593 108.205 108.800 -0.002 0.000 2.594 65 G HA2 0.335 4.302 3.960 0.013 0.000 0.243 65 G HA3 0.335 4.302 3.960 0.013 0.000 0.243 65 G C 0.824 175.748 174.900 0.039 0.000 1.229 65 G CA -0.073 45.050 45.100 0.038 0.000 0.843 65 G HN 0.467 nan 8.290 nan 0.000 0.578 66 G N -0.825 108.010 108.800 0.059 0.000 3.393 66 G HA2 0.497 4.465 3.960 0.013 0.000 0.255 66 G HA3 0.497 4.465 3.960 0.013 0.000 0.255 66 G C 1.025 175.938 174.900 0.022 0.000 1.097 66 G CA 0.870 45.995 45.100 0.043 0.000 0.780 66 G HN 1.965 nan 8.290 nan 0.000 0.540 67 A N -0.561 122.273 122.820 0.024 0.000 2.860 67 A HA -0.098 4.230 4.320 0.013 0.000 0.267 67 A C 0.928 178.519 177.584 0.011 0.000 1.421 67 A CA 1.639 53.688 52.037 0.020 0.000 0.831 67 A CB -2.436 16.577 19.000 0.022 0.000 1.041 67 A HN 1.786 nan 8.150 nan 0.000 0.623 68 T N -4.213 110.347 114.554 0.009 0.000 2.883 68 T HA 0.700 5.058 4.350 0.013 0.000 0.296 68 T C 1.162 175.877 174.700 0.026 0.000 1.117 68 T CA 0.545 62.645 62.100 0.001 0.000 1.006 68 T CB 1.425 70.266 68.868 -0.044 0.000 1.191 68 T HN 1.507 nan 8.240 nan 0.000 0.508 69 S N 1.047 116.774 115.700 0.044 0.000 2.382 69 S HA -0.111 4.367 4.470 0.013 0.000 0.228 69 S C 1.937 176.608 174.600 0.119 0.000 1.027 69 S CA 1.371 59.623 58.200 0.087 0.000 0.991 69 S CB -1.124 62.152 63.200 0.126 0.000 0.823 69 S HN 0.670 nan 8.310 nan 0.000 0.469 70 S N 1.516 117.281 115.700 0.108 0.000 2.507 70 S HA 0.014 4.491 4.470 0.013 0.000 0.235 70 S C 1.532 176.193 174.600 0.101 0.000 0.988 70 S CA 1.232 59.519 58.200 0.145 0.000 0.944 70 S CB -0.328 62.959 63.200 0.144 0.000 0.762 70 S HN 0.941 nan 8.310 nan 0.000 0.526 71 T N -2.562 112.036 114.554 0.074 0.000 3.231 71 T HA 0.330 4.687 4.350 0.013 0.000 0.292 71 T C 0.200 174.960 174.700 0.100 0.000 1.001 71 T CA -0.386 61.769 62.100 0.092 0.000 0.920 71 T CB 0.436 69.346 68.868 0.070 0.000 1.140 71 T HN 0.026 nan 8.240 nan 0.000 0.525 72 S N 1.218 116.964 115.700 0.078 0.000 2.078 72 S HA 0.496 4.974 4.470 0.013 0.000 0.168 72 S C -0.831 173.771 174.600 0.004 0.000 1.542 72 S CA -0.638 57.586 58.200 0.040 0.000 1.223 72 S CB -0.291 62.917 63.200 0.014 0.000 1.152 72 S HN 0.448 nan 8.310 nan 0.000 0.452 73 K N 1.390 121.815 120.400 0.042 0.000 2.464 73 K HA 0.548 4.876 4.320 0.013 0.000 0.253 73 K C -0.957 175.635 176.600 -0.013 0.000 0.933 73 K CA -0.821 55.483 56.287 0.029 0.000 0.801 73 K CB 2.126 34.773 32.500 0.245 0.000 1.271 73 K HN 0.433 nan 8.250 nan 0.000 0.430 74 T N -1.849 112.617 114.554 -0.147 0.000 2.900 74 T HA 0.657 5.015 4.350 0.013 0.000 0.295 74 T C -0.732 173.905 174.700 -0.107 0.000 1.044 74 T CA -0.777 61.276 62.100 -0.078 0.000 0.995 74 T CB 1.477 70.351 68.868 0.010 0.000 1.072 74 T HN 0.180 nan 8.240 nan 0.000 0.473 75 V N 3.019 122.853 119.914 -0.133 0.000 2.577 75 V HA 0.523 4.651 4.120 0.013 0.000 0.303 75 V C -0.653 175.471 176.094 0.050 0.000 1.042 75 V CA -0.869 61.353 62.300 -0.129 0.000 0.872 75 V CB 1.716 33.079 31.823 -0.765 0.000 0.998 75 V HN 0.921 nan 8.190 nan 0.000 0.423 76 I N 5.860 126.537 120.570 0.178 0.000 2.362 76 I HA 0.511 4.689 4.170 0.013 0.000 0.289 76 I C -0.698 175.517 176.117 0.164 0.000 0.994 76 I CA -0.303 61.105 61.300 0.180 0.000 1.158 76 I CB 1.440 39.532 38.000 0.153 0.000 1.315 76 I HN 0.316 nan 8.210 nan 0.000 0.451 77 L N 5.902 127.200 121.223 0.126 0.000 2.342 77 L HA 0.729 5.077 4.340 0.013 0.000 0.271 77 L C -0.206 176.787 176.870 0.205 0.000 1.008 77 L CA -0.422 54.516 54.840 0.164 0.000 0.818 77 L CB 2.153 44.282 42.059 0.116 0.000 1.296 77 L HN 0.694 nan 8.230 nan 0.000 0.427 78 S N -1.032 114.792 115.700 0.207 0.000 2.596 78 S HA 0.367 4.845 4.470 0.013 0.000 0.270 78 S C -1.051 173.676 174.600 0.212 0.000 1.155 78 S CA -0.959 57.363 58.200 0.203 0.000 0.827 78 S CB 1.510 64.802 63.200 0.154 0.000 1.130 78 S HN 0.662 nan 8.310 nan 0.000 0.467 79 H N 1.171 120.315 119.070 0.122 0.000 2.848 79 H HA 0.505 5.069 4.556 0.012 0.000 0.341 79 H C 0.268 175.654 175.328 0.096 0.000 1.060 79 H CA 1.104 57.215 56.048 0.104 0.000 1.444 79 H CB 0.715 30.524 29.762 0.078 0.000 1.446 79 H HN 0.692 nan 8.280 nan 0.000 0.583 80 S N 2.229 117.674 115.700 -0.425 0.000 2.545 80 S HA 0.139 4.616 4.470 0.013 0.000 0.275 80 S C 0.997 175.416 174.600 -0.302 0.000 1.299 80 S CA -0.098 57.956 58.200 -0.244 0.000 1.048 80 S CB 0.314 63.447 63.200 -0.111 0.000 0.938 80 S HN 0.810 nan 8.310 nan 0.000 0.496 81 S N 3.731 119.350 115.700 -0.135 0.000 2.556 81 S HA 0.247 4.725 4.470 0.013 0.000 0.216 81 S C 0.317 174.852 174.600 -0.108 0.000 0.970 81 S CA -0.247 57.903 58.200 -0.083 0.000 0.912 81 S CB -0.136 63.043 63.200 -0.034 0.000 0.790 81 S HN 0.661 nan 8.310 nan 0.000 0.504 82 K N 2.333 122.633 120.400 -0.168 0.000 2.368 82 K HA 0.440 4.768 4.320 0.013 0.000 0.282 82 K C 0.244 176.801 176.600 -0.071 0.000 1.035 82 K CA 0.028 56.189 56.287 -0.210 0.000 0.973 82 K CB 0.708 32.923 32.500 -0.475 0.000 0.957 82 K HN 0.388 nan 8.250 nan 0.000 0.474 83 A N 3.838 126.621 122.820 -0.061 0.000 2.567 83 A HA -0.070 4.257 4.320 0.013 0.000 0.240 83 A C 0.464 178.063 177.584 0.026 0.000 1.053 83 A CA 0.116 52.141 52.037 -0.020 0.000 0.755 83 A CB -0.138 18.842 19.000 -0.034 0.000 0.978 83 A HN 1.008 nan 8.150 nan 0.000 0.507 84 N N 0.086 118.761 118.700 -0.042 0.000 2.850 84 N HA -0.165 4.583 4.740 0.013 0.000 0.249 84 N C -0.632 174.637 175.510 -0.402 0.000 1.060 84 N CA 1.805 54.752 53.050 -0.171 0.000 0.825 84 N CB -1.728 36.644 38.487 -0.192 0.000 1.132 84 N HN 0.927 nan 8.380 nan 0.000 0.564 85 H N -0.909 118.137 119.070 -0.041 0.000 2.821 85 H HA 0.372 4.936 4.556 0.013 0.000 0.373 85 H C 0.605 175.901 175.328 -0.053 0.000 1.165 85 H CA -0.701 55.340 56.048 -0.011 0.000 1.154 85 H CB 1.494 31.268 29.762 0.021 0.000 1.765 85 H HN -0.185 nan 8.280 nan 0.000 0.549 86 D N 0.696 121.156 120.400 0.100 0.000 2.431 86 D HA 0.044 4.692 4.640 0.013 0.000 0.235 86 D C -0.160 176.144 176.300 0.005 0.000 0.980 86 D CA 0.756 54.781 54.000 0.040 0.000 0.912 86 D CB 1.173 42.028 40.800 0.092 0.000 1.056 86 D HN 0.117 nan 8.370 nan 0.000 0.494 87 V N 1.295 121.275 119.914 0.110 0.000 2.638 87 V HA 0.211 4.338 4.120 0.013 0.000 0.306 87 V C -1.577 174.638 176.094 0.203 0.000 1.052 87 V CA -0.862 61.526 62.300 0.145 0.000 0.885 87 V CB 2.491 34.418 31.823 0.172 0.000 0.999 87 V HN -0.068 nan 8.190 nan 0.000 0.424 88 D N 4.970 125.488 120.400 0.196 0.000 2.277 88 D HA 0.176 4.823 4.640 0.013 0.000 0.249 88 D C -1.724 174.742 176.300 0.277 0.000 1.134 88 D CA -0.170 53.982 54.000 0.254 0.000 0.863 88 D CB 1.244 42.168 40.800 0.206 0.000 1.143 88 D HN 0.573 nan 8.370 nan 0.000 0.458 89 Y N 5.584 125.940 120.300 0.093 0.000 2.345 89 Y HA 0.435 4.993 4.550 0.012 0.000 0.331 89 Y C -1.819 174.116 175.900 0.059 0.000 0.959 89 Y CA -1.356 56.784 58.100 0.067 0.000 1.204 89 Y CB 0.706 39.195 38.460 0.048 0.000 1.135 89 Y HN 0.274 nan 8.280 nan 0.000 0.477 90 L N 8.499 129.858 121.223 0.228 0.000 2.325 90 L HA 0.517 4.864 4.340 0.013 0.000 0.281 90 L C -1.760 175.257 176.870 0.246 0.000 1.004 90 L CA -0.678 54.228 54.840 0.110 0.000 0.823 90 L CB 1.000 43.121 42.059 0.102 0.000 1.236 90 L HN 0.561 nan 8.230 nan 0.000 0.415 91 F N 3.972 123.898 119.950 -0.041 0.000 2.458 91 F HA 0.808 5.343 4.527 0.013 0.000 0.336 91 F C 0.223 175.920 175.800 -0.172 0.000 1.114 91 F CA -0.784 57.173 58.000 -0.071 0.000 0.987 91 F CB 1.742 40.615 39.000 -0.212 0.000 1.130 91 F HN 0.494 nan 8.300 nan 0.000 0.458 92 G N 4.931 112.919 108.800 -1.353 0.000 2.574 92 G HA2 0.395 4.363 3.960 0.013 0.000 0.306 92 G HA3 0.395 4.363 3.960 0.013 0.000 0.306 92 G C -1.660 172.188 174.900 -1.752 0.000 1.334 92 G CA -0.649 43.331 45.100 -1.867 0.000 0.954 92 G HN 0.655 nan 8.290 nan 0.000 0.500 93 Q N 2.101 120.957 119.800 -1.572 0.000 2.307 93 Q HA 0.396 4.744 4.340 0.013 0.000 0.259 93 Q C -0.309 175.328 176.000 -0.605 0.000 0.998 93 Q CA -0.245 55.013 55.803 -0.908 0.000 0.923 93 Q CB 1.239 29.568 28.738 -0.681 0.000 1.196 93 Q HN 0.286 nan 8.270 nan 0.000 0.416 94 V N 4.194 123.864 119.914 -0.406 0.000 2.408 94 V HA 0.210 4.337 4.120 0.013 0.000 0.267 94 V C 0.330 176.346 176.094 -0.130 0.000 1.047 94 V CA -0.525 61.610 62.300 -0.275 0.000 0.937 94 V CB 1.024 32.728 31.823 -0.198 0.000 0.999 94 V HN 0.869 nan 8.190 nan 0.000 0.472 95 S N 4.175 119.833 115.700 -0.069 0.000 2.558 95 S HA 0.200 4.678 4.470 0.013 0.000 0.288 95 S C 1.164 175.768 174.600 0.007 0.000 1.318 95 S CA -0.280 57.930 58.200 0.016 0.000 1.056 95 S CB 0.260 63.521 63.200 0.101 0.000 0.853 95 S HN 0.516 nan 8.310 nan 0.000 0.505 96 I N 2.648 123.227 120.570 0.015 0.000 2.333 96 I HA -0.055 4.122 4.170 0.013 0.000 0.246 96 I C 1.913 178.041 176.117 0.018 0.000 1.106 96 I CA 1.062 62.372 61.300 0.017 0.000 1.411 96 I CB -0.189 37.824 38.000 0.021 0.000 1.082 96 I HN 0.747 nan 8.210 nan 0.000 0.420 97 D N 0.182 120.592 120.400 0.016 0.000 2.392 97 D HA 0.048 4.696 4.640 0.013 0.000 0.206 97 D C 0.603 176.907 176.300 0.007 0.000 1.046 97 D CA 0.202 54.206 54.000 0.006 0.000 0.865 97 D CB 0.368 41.167 40.800 -0.001 0.000 0.969 97 D HN 0.204 nan 8.370 nan 0.000 0.509 98 K N 0.977 121.392 120.400 0.026 0.000 2.318 98 K HA 0.370 4.698 4.320 0.013 0.000 0.249 98 K C -2.621 174.024 176.600 0.076 0.000 0.942 98 K CA -2.057 54.253 56.287 0.039 0.000 0.808 98 K CB 2.739 35.257 32.500 0.030 0.000 1.189 98 K HN -0.202 nan 8.250 nan 0.000 0.428 99 P HA 0.057 nan 4.420 nan 0.000 0.230 99 P C -1.264 176.140 177.300 0.174 0.000 1.791 99 P CA 0.181 63.334 63.100 0.089 0.000 1.020 99 P CB -0.414 31.325 31.700 0.065 0.000 1.977 100 F N 1.589 121.512 119.950 -0.045 0.000 2.581 100 F HA 0.399 4.934 4.527 0.013 0.000 0.311 100 F C -1.425 174.296 175.800 -0.132 0.000 1.113 100 F CA -1.085 56.879 58.000 -0.060 0.000 0.935 100 F CB 1.978 40.946 39.000 -0.052 0.000 1.232 100 F HN -0.267 nan 8.300 nan 0.000 0.445 101 V N 4.785 124.188 119.914 -0.852 0.000 2.409 101 V HA 0.287 4.415 4.120 0.013 0.000 0.291 101 V C -0.789 174.397 176.094 -1.513 0.000 1.020 101 V CA -0.796 60.913 62.300 -0.986 0.000 0.848 101 V CB 1.470 32.800 31.823 -0.822 0.000 0.990 101 V HN 0.644 nan 8.190 nan 0.000 0.430 102 D N 3.579 123.305 120.400 -1.122 0.000 2.316 102 D HA 0.205 4.853 4.640 0.013 0.000 0.245 102 D C -0.270 175.591 176.300 -0.731 0.000 1.171 102 D CA -0.214 53.374 54.000 -0.686 0.000 0.856 102 D CB 1.199 41.939 40.800 -0.099 0.000 1.090 102 D HN 0.601 nan 8.370 nan 0.000 0.476 103 W N 1.859 123.018 121.300 -0.235 0.000 3.123 103 W HA 0.062 4.729 4.660 0.011 0.000 0.383 103 W C 2.071 178.565 176.519 -0.041 0.000 1.102 103 W CA -0.326 56.914 57.345 -0.174 0.000 1.865 103 W CB 0.191 29.544 29.460 -0.179 0.000 1.111 103 W HN 0.404 nan 8.180 nan 0.000 0.621 104 S N -0.683 115.131 115.700 0.189 0.000 2.561 104 S HA 0.336 4.814 4.470 0.013 0.000 0.225 104 S C 0.879 175.579 174.600 0.167 0.000 0.977 104 S CA 0.503 58.807 58.200 0.173 0.000 0.926 104 S CB 0.035 63.330 63.200 0.157 0.000 0.769 104 S HN 0.048 nan 8.310 nan 0.000 0.533 105 G N 0.405 109.376 108.800 0.285 0.000 2.727 105 G HA2 0.531 4.499 3.960 0.013 0.000 0.289 105 G HA3 0.531 4.499 3.960 0.013 0.000 0.289 105 G C -1.335 173.747 174.900 0.304 0.000 1.418 105 G CA -0.866 44.390 45.100 0.261 0.000 0.818 105 G HN 0.199 nan 8.290 nan 0.000 0.486 109 N N 0.841 119.578 118.700 0.061 0.000 2.142 109 N HA 0.049 4.797 4.740 0.013 0.000 0.186 109 N C 2.109 177.661 175.510 0.069 0.000 1.023 109 N CA 0.849 53.939 53.050 0.067 0.000 0.852 109 N CB -0.109 38.407 38.487 0.049 0.000 0.998 109 N HN 0.320 nan 8.380 nan 0.000 0.424 110 L N 1.349 122.598 121.223 0.045 0.000 2.551 110 L HA -0.045 4.302 4.340 0.013 0.000 0.228 110 L C 2.233 179.125 176.870 0.037 0.000 1.153 110 L CA 0.691 55.589 54.840 0.097 0.000 0.851 110 L CB -0.748 41.368 42.059 0.095 0.000 0.959 110 L HN 0.282 nan 8.230 nan 0.000 0.451 111 T N -2.642 111.922 114.554 0.017 0.000 2.788 111 T HA -0.188 4.170 4.350 0.013 0.000 0.268 111 T C 2.008 176.652 174.700 -0.093 0.000 1.044 111 T CA 1.042 63.097 62.100 -0.076 0.000 1.139 111 T CB -0.253 68.594 68.868 -0.036 0.000 0.867 111 T HN 0.319 nan 8.240 nan 0.000 0.454 112 A N 1.904 124.702 122.820 -0.036 0.000 1.933 112 A HA 0.323 4.651 4.320 0.013 0.000 0.218 112 A C 2.819 180.367 177.584 -0.060 0.000 1.175 112 A CA 1.873 53.884 52.037 -0.043 0.000 0.628 112 A CB -1.357 17.638 19.000 -0.008 0.000 0.814 112 A HN 0.784 nan 8.150 nan 0.000 0.444 113 A N -0.617 122.171 122.820 -0.054 0.000 1.930 113 A HA 0.064 4.391 4.320 0.013 0.000 0.217 113 A C 2.189 179.689 177.584 -0.141 0.000 1.175 113 A CA 1.560 53.506 52.037 -0.152 0.000 0.627 113 A CB -0.806 18.071 19.000 -0.206 0.000 0.815 113 A HN 0.357 nan 8.150 nan 0.000 0.443 114 V N 0.024 119.916 119.914 -0.038 0.000 2.287 114 V HA -0.219 3.908 4.120 0.013 0.000 0.248 114 V C 2.823 178.911 176.094 -0.011 0.000 1.053 114 V CA 2.053 64.320 62.300 -0.056 0.000 1.027 114 V CB -1.467 30.095 31.823 -0.435 0.000 0.646 114 V HN 0.600 nan 8.190 nan 0.000 0.447 115 G N -0.522 108.246 108.800 -0.054 0.000 2.421 115 G HA2 -0.218 3.750 3.960 0.013 0.000 0.216 115 G HA3 -0.218 3.750 3.960 0.013 0.000 0.216 115 G C 1.779 176.673 174.900 -0.011 0.000 1.171 115 G CA 1.118 46.199 45.100 -0.032 0.000 0.775 115 G HN 0.618 nan 8.290 nan 0.000 0.543 116 A N 0.326 123.126 122.820 -0.034 0.000 1.877 116 A HA 0.061 4.389 4.320 0.013 0.000 0.216 116 A C 2.209 179.770 177.584 -0.039 0.000 1.186 116 A CA 1.578 53.584 52.037 -0.051 0.000 0.620 116 A CB -0.619 18.331 19.000 -0.083 0.000 0.822 116 A HN 0.403 nan 8.150 nan 0.000 0.443 117 F N 0.904 120.752 119.950 -0.170 0.000 2.126 117 F HA -0.135 4.399 4.527 0.011 0.000 0.299 117 F C 2.552 178.323 175.800 -0.049 0.000 1.096 117 F CA 1.445 59.359 58.000 -0.143 0.000 1.255 117 F CB -0.245 38.652 39.000 -0.171 0.000 0.997 117 F HN 0.265 nan 8.300 nan 0.000 0.479 118 A N 0.678 123.640 122.820 0.238 0.000 1.883 118 A HA -0.181 4.147 4.320 0.013 0.000 0.217 118 A C 2.222 179.827 177.584 0.035 0.000 1.186 118 A CA 2.065 54.209 52.037 0.178 0.000 0.624 118 A CB -1.214 17.883 19.000 0.162 0.000 0.822 118 A HN 0.513 nan 8.150 nan 0.000 0.444 119 I N -0.336 120.230 120.570 -0.006 0.000 2.179 119 I HA -0.209 3.968 4.170 0.013 0.000 0.242 119 I C 2.514 178.577 176.117 -0.090 0.000 1.088 119 I CA 1.562 62.840 61.300 -0.036 0.000 1.357 119 I CB -0.267 37.712 38.000 -0.035 0.000 1.051 119 I HN 0.201 nan 8.210 nan 0.000 0.409 120 S N 0.403 116.010 115.700 -0.155 0.000 2.453 120 S HA -0.019 4.459 4.470 0.013 0.000 0.231 120 S C 1.206 175.643 174.600 -0.271 0.000 1.005 120 S CA 0.827 58.900 58.200 -0.212 0.000 0.949 120 S CB -0.185 62.859 63.200 -0.259 0.000 0.774 120 S HN 0.437 nan 8.310 nan 0.000 0.510 121 N N 0.217 118.726 118.700 -0.318 0.000 2.291 121 N HA 0.202 4.949 4.740 0.013 0.000 0.244 121 N C 0.670 176.112 175.510 -0.113 0.000 1.216 121 N CA 0.428 53.296 53.050 -0.303 0.000 0.879 121 N CB 1.153 39.266 38.487 -0.624 0.000 1.167 121 N HN 0.397 nan 8.380 nan 0.000 0.515 122 G N 1.304 110.060 108.800 -0.073 0.000 2.198 122 G HA2 -0.257 3.710 3.960 0.013 0.000 0.260 122 G HA3 -0.257 3.710 3.960 0.013 0.000 0.260 122 G C 0.672 175.578 174.900 0.009 0.000 1.025 122 G CA 0.073 45.153 45.100 -0.034 0.000 0.769 122 G HN 0.391 nan 8.290 nan 0.000 0.507 123 L N -0.755 120.513 121.223 0.075 0.000 2.592 123 L HA 0.495 4.842 4.340 0.013 0.000 0.227 123 L C 1.242 178.284 176.870 0.287 0.000 1.127 123 L CA 0.167 55.121 54.840 0.191 0.000 0.884 123 L CB 0.241 42.449 42.059 0.248 0.000 1.065 123 L HN 0.480 nan 8.230 nan 0.000 0.457 124 I N -0.701 119.959 120.570 0.151 0.000 2.608 124 I HA 0.264 4.442 4.170 0.013 0.000 0.295 124 I C -0.525 175.627 176.117 0.058 0.000 1.049 124 I CA -0.804 60.591 61.300 0.158 0.000 1.063 124 I CB 1.986 40.048 38.000 0.104 0.000 1.248 124 I HN -0.158 nan 8.210 nan 0.000 0.424 125 D N 5.539 125.982 120.400 0.071 0.000 2.581 125 D HA -0.007 4.640 4.640 0.013 0.000 0.238 125 D C 1.046 177.350 176.300 0.007 0.000 1.145 125 D CA 0.855 54.862 54.000 0.012 0.000 0.866 125 D CB 1.611 42.437 40.800 0.043 0.000 1.151 125 D HN 0.673 nan 8.370 nan 0.000 0.500 126 A N 4.444 127.256 122.820 -0.013 0.000 1.986 126 A HA -0.126 4.201 4.320 0.013 0.000 0.220 126 A C 2.144 179.725 177.584 -0.005 0.000 1.171 126 A CA 1.971 54.001 52.037 -0.012 0.000 0.640 126 A CB -0.590 18.398 19.000 -0.020 0.000 0.811 126 A HN 0.703 nan 8.150 nan 0.000 0.451 127 A N -0.588 122.231 122.820 -0.001 0.000 2.125 127 A HA -0.109 4.218 4.320 0.013 0.000 0.219 127 A C 2.109 179.697 177.584 0.007 0.000 1.156 127 A CA 1.220 53.258 52.037 0.002 0.000 0.671 127 A CB -0.364 18.638 19.000 0.003 0.000 0.794 127 A HN 0.552 nan 8.150 nan 0.000 0.459 128 R N -0.796 119.712 120.500 0.012 0.000 2.300 128 R HA 0.252 4.600 4.340 0.013 0.000 0.199 128 R C -0.441 175.866 176.300 0.012 0.000 0.920 128 R CA 0.127 56.236 56.100 0.016 0.000 1.046 128 R CB 0.054 30.370 30.300 0.026 0.000 0.984 128 R HN 0.460 nan 8.270 nan 0.000 0.493 129 I N 3.705 124.278 120.570 0.006 0.000 2.312 129 I HA 0.218 4.395 4.170 0.013 0.000 0.290 129 I C -1.950 174.166 176.117 -0.002 0.000 1.008 129 I CA -2.275 59.026 61.300 0.001 0.000 1.226 129 I CB 1.187 39.184 38.000 -0.006 0.000 1.371 129 I HN -0.210 nan 8.210 nan 0.000 0.468 130 P HA 0.161 nan 4.420 nan 0.000 0.274 130 P C 0.285 177.580 177.300 -0.007 0.000 1.237 130 P CA -0.521 62.577 63.100 -0.003 0.000 0.793 130 P CB 1.264 32.963 31.700 -0.002 0.000 0.977 131 R N 1.827 122.322 120.500 -0.008 0.000 2.075 131 R HA -0.030 4.318 4.340 0.013 0.000 0.232 131 R C -0.102 176.191 176.300 -0.012 0.000 1.126 131 R CA 1.542 57.636 56.100 -0.011 0.000 0.963 131 R CB -0.470 29.824 30.300 -0.010 0.000 0.858 131 R HN 0.581 nan 8.270 nan 0.000 0.435 132 N N -1.464 117.230 118.700 -0.010 0.000 2.336 132 N HA 0.569 5.317 4.740 0.013 0.000 0.290 132 N C -0.865 174.639 175.510 -0.010 0.000 1.058 132 N CA 0.047 53.090 53.050 -0.011 0.000 0.865 132 N CB 2.393 40.873 38.487 -0.011 0.000 1.581 132 N HN 0.308 nan 8.380 nan 0.000 0.480 133 G N -0.262 108.532 108.800 -0.011 0.000 2.295 133 G HA2 0.088 4.056 3.960 0.013 0.000 0.155 133 G HA3 0.088 4.056 3.960 0.013 0.000 0.155 133 G C -1.945 172.950 174.900 -0.009 0.000 1.307 133 G CA -0.550 44.543 45.100 -0.011 0.000 1.140 133 G HN 0.458 nan 8.290 nan 0.000 0.470 134 V N 0.131 120.044 119.914 -0.002 0.000 2.531 134 V HA 0.541 4.669 4.120 0.013 0.000 0.301 134 V C -0.105 176.009 176.094 0.032 0.000 1.034 134 V CA -0.497 61.811 62.300 0.013 0.000 0.865 134 V CB 1.225 33.053 31.823 0.010 0.000 0.995 134 V HN 1.195 nan 8.190 nan 0.000 0.424 135 C N 4.485 123.804 119.300 0.031 0.000 2.325 135 C HA 0.553 5.020 4.460 0.013 0.000 0.347 135 C C 0.927 175.941 174.990 0.040 0.000 1.263 135 C CA -0.019 59.016 59.018 0.028 0.000 1.806 135 C CB -0.169 27.576 27.740 0.008 0.000 2.405 135 C HN 0.945 nan 8.230 nan 0.000 0.537 136 T N 6.352 120.938 114.554 0.052 0.000 2.739 136 T HA 0.289 4.647 4.350 0.013 0.000 0.298 136 T C -0.024 174.645 174.700 -0.051 0.000 0.929 136 T CA -0.044 62.062 62.100 0.010 0.000 1.014 136 T CB 0.228 69.149 68.868 0.089 0.000 0.914 136 T HN 0.585 nan 8.240 nan 0.000 0.509 137 V N 5.945 125.799 119.914 -0.100 0.000 2.383 137 V HA 0.346 4.474 4.120 0.013 0.000 0.275 137 V C 0.531 176.586 176.094 -0.066 0.000 1.036 137 V CA -0.861 61.406 62.300 -0.055 0.000 0.889 137 V CB 0.810 32.610 31.823 -0.038 0.000 0.985 137 V HN 0.720 nan 8.190 nan 0.000 0.459 138 R N 5.424 125.914 120.500 -0.017 0.000 2.205 138 R HA 0.562 4.909 4.340 0.013 0.000 0.342 138 R C -0.806 175.586 176.300 0.153 0.000 1.058 138 R CA -0.199 55.906 56.100 0.008 0.000 0.904 138 R CB 0.721 30.972 30.300 -0.081 0.000 1.089 138 R HN 0.611 nan 8.270 nan 0.000 0.471 139 I N 2.479 123.161 120.570 0.186 0.000 2.336 139 I HA 0.175 4.352 4.170 0.013 0.000 0.292 139 I C -0.067 176.291 176.117 0.402 0.000 0.991 139 I CA -0.475 60.974 61.300 0.249 0.000 1.227 139 I CB 1.172 39.255 38.000 0.137 0.000 1.366 139 I HN 0.528 nan 8.210 nan 0.000 0.466 140 W N 7.423 128.798 121.300 0.126 0.000 2.357 140 W HA 0.199 4.866 4.660 0.012 0.000 0.317 140 W C -0.312 176.219 176.519 0.019 0.000 1.101 140 W CA -0.653 56.636 57.345 -0.094 0.000 1.380 140 W CB 1.161 30.409 29.460 -0.352 0.000 1.266 140 W HN 0.500 nan 8.180 nan 0.000 0.419 141 Q N 4.672 124.160 119.800 -0.520 0.000 2.324 141 Q HA 0.142 4.489 4.340 0.013 0.000 0.257 141 Q C 0.744 176.227 176.000 -0.862 0.000 1.080 141 Q CA 0.242 55.736 55.803 -0.516 0.000 0.907 141 Q CB 1.487 30.015 28.738 -0.350 0.000 1.274 141 Q HN 0.678 nan 8.270 nan 0.000 0.434 142 A N 4.636 127.124 122.820 -0.554 0.000 2.067 142 A HA -0.082 4.246 4.320 0.013 0.000 0.217 142 A C 1.450 178.897 177.584 -0.229 0.000 1.156 142 A CA 0.671 52.486 52.037 -0.370 0.000 0.683 142 A CB 0.038 19.006 19.000 -0.053 0.000 0.808 142 A HN 0.749 nan 8.150 nan 0.000 0.455 143 N N 0.440 119.012 118.700 -0.213 0.000 2.142 143 N HA -0.104 4.644 4.740 0.013 0.000 0.186 143 N C 1.583 177.028 175.510 -0.108 0.000 1.023 143 N CA 1.959 54.954 53.050 -0.091 0.000 0.852 143 N CB -0.195 38.281 38.487 -0.018 0.000 0.998 143 N HN 0.795 nan 8.380 nan 0.000 0.424 144 I N -3.944 116.505 120.570 -0.202 0.000 4.082 144 I HA 0.401 4.579 4.170 0.013 0.000 0.337 144 I C 0.639 176.614 176.117 -0.236 0.000 1.352 144 I CA -0.130 61.070 61.300 -0.167 0.000 1.097 144 I CB 0.355 38.277 38.000 -0.131 0.000 1.048 144 I HN -0.098 nan 8.210 nan 0.000 0.393 145 G N 2.802 111.328 108.800 -0.457 0.000 2.351 145 G HA2 -0.209 3.758 3.960 0.013 0.000 0.297 145 G HA3 -0.209 3.758 3.960 0.013 0.000 0.297 145 G C -0.304 174.215 174.900 -0.635 0.000 1.054 145 G CA 0.140 44.863 45.100 -0.629 0.000 1.123 145 G HN 0.424 nan 8.290 nan 0.000 0.512 146 K N -0.380 119.516 120.400 -0.840 0.000 2.477 146 K HA 0.607 4.934 4.320 0.013 0.000 0.255 146 K C -0.041 176.425 176.600 -0.223 0.000 0.952 146 K CA -0.661 55.435 56.287 -0.319 0.000 0.826 146 K CB 1.776 34.201 32.500 -0.126 0.000 1.331 146 K HN 0.101 nan 8.250 nan 0.000 0.437 147 T N 2.229 116.872 114.554 0.147 0.000 2.806 147 T HA 0.541 4.899 4.350 0.013 0.000 0.290 147 T C 0.319 175.088 174.700 0.114 0.000 0.966 147 T CA -0.308 61.971 62.100 0.297 0.000 1.060 147 T CB 0.312 69.438 68.868 0.431 0.000 0.927 147 T HN 0.294 nan 8.240 nan 0.000 0.485 148 I N 3.720 124.326 120.570 0.060 0.000 2.545 148 I HA 0.451 4.629 4.170 0.013 0.000 0.292 148 I C -0.729 175.317 176.117 -0.118 0.000 1.040 148 I CA -1.081 60.148 61.300 -0.118 0.000 1.068 148 I CB 1.993 39.846 38.000 -0.246 0.000 1.251 148 I HN 0.326 nan 8.210 nan 0.000 0.424 149 I N 4.489 124.933 120.570 -0.209 0.000 2.378 149 I HA 0.553 4.731 4.170 0.013 0.000 0.291 149 I C 0.140 176.038 176.117 -0.364 0.000 0.992 149 I CA -0.569 60.577 61.300 -0.257 0.000 1.154 149 I CB 1.538 39.383 38.000 -0.260 0.000 1.315 149 I HN 0.581 nan 8.210 nan 0.000 0.448 150 A N 6.486 129.100 122.820 -0.343 0.000 2.304 150 A HA 0.547 4.874 4.320 0.013 0.000 0.314 150 A C -0.603 176.781 177.584 -0.334 0.000 1.187 150 A CA -0.569 51.292 52.037 -0.292 0.000 0.810 150 A CB 0.387 19.285 19.000 -0.170 0.000 1.183 150 A HN 0.681 nan 8.150 nan 0.000 0.487 151 H N 2.740 121.772 119.070 -0.064 0.000 2.787 151 H HA 0.316 4.879 4.556 0.013 0.000 0.275 151 H C -0.678 174.613 175.328 -0.061 0.000 1.183 151 H CA -0.063 55.952 56.048 -0.056 0.000 1.290 151 H CB 0.713 30.441 29.762 -0.057 0.000 1.438 151 H HN 0.319 nan 8.280 nan 0.000 0.487 152 V N 6.759 126.690 119.914 0.028 0.000 2.394 152 V HA 0.190 4.318 4.120 0.013 0.000 0.282 152 V C -1.890 174.202 176.094 -0.002 0.000 1.031 152 V CA -1.787 60.510 62.300 -0.005 0.000 0.881 152 V CB 1.699 33.507 31.823 -0.025 0.000 0.982 152 V HN 0.558 nan 8.190 nan 0.000 0.451 153 P HA 0.330 nan 4.420 nan 0.000 0.275 153 P C -1.095 176.194 177.300 -0.019 0.000 1.227 153 P CA -0.111 62.978 63.100 -0.017 0.000 0.781 153 P CB 1.199 32.884 31.700 -0.026 0.000 0.906 154 I N 2.270 122.830 120.570 -0.016 0.000 2.498 154 I HA 0.366 4.543 4.170 0.013 0.000 0.290 154 I C 0.177 176.284 176.117 -0.017 0.000 1.032 154 I CA -0.355 60.934 61.300 -0.018 0.000 1.073 154 I CB 1.761 39.752 38.000 -0.015 0.000 1.251 154 I HN 0.235 nan 8.210 nan 0.000 0.426 155 T N 4.082 118.625 114.554 -0.020 0.000 2.879 155 T HA 0.275 4.632 4.350 0.013 0.000 0.290 155 T C -0.378 174.311 174.700 -0.019 0.000 0.993 155 T CA -0.363 61.726 62.100 -0.018 0.000 0.975 155 T CB 1.412 70.270 68.868 -0.017 0.000 0.981 155 T HN 0.600 nan 8.240 nan 0.000 0.439 156 D N 2.286 122.676 120.400 -0.017 0.000 2.708 156 D HA -0.206 4.442 4.640 0.013 0.000 0.236 156 D C 1.270 177.558 176.300 -0.020 0.000 1.146 156 D CA 1.840 55.829 54.000 -0.017 0.000 0.662 156 D CB -1.198 39.591 40.800 -0.017 0.000 1.059 156 D HN 1.285 nan 8.370 nan 0.000 0.428 157 G N -1.540 107.248 108.800 -0.020 0.000 2.184 157 G HA2 -0.097 3.871 3.960 0.013 0.000 0.264 157 G HA3 -0.097 3.871 3.960 0.013 0.000 0.264 157 G C 0.349 175.231 174.900 -0.029 0.000 0.975 157 G CA 0.803 45.890 45.100 -0.022 0.000 0.642 157 G HN 1.222 nan 8.290 nan 0.000 0.536 158 A N -0.732 122.069 122.820 -0.031 0.000 2.384 158 A HA 0.846 5.174 4.320 0.013 0.000 0.312 158 A C 0.321 177.882 177.584 -0.039 0.000 1.113 158 A CA -0.072 51.941 52.037 -0.040 0.000 0.779 158 A CB 1.749 20.724 19.000 -0.043 0.000 1.307 158 A HN 1.222 nan 8.150 nan 0.000 0.436 159 V N 1.707 121.592 119.914 -0.049 0.000 2.557 159 V HA 0.003 4.131 4.120 0.013 0.000 0.301 159 V C 0.658 176.728 176.094 -0.040 0.000 1.026 159 V CA 0.646 62.918 62.300 -0.047 0.000 1.137 159 V CB 0.519 32.306 31.823 -0.061 0.000 0.917 159 V HN 0.901 nan 8.190 nan 0.000 0.484 160 Q N 4.307 124.089 119.800 -0.031 0.000 2.344 160 Q HA 0.148 4.496 4.340 0.013 0.000 0.253 160 Q C 0.753 176.739 176.000 -0.023 0.000 1.050 160 Q CA 0.429 56.218 55.803 -0.024 0.000 0.912 160 Q CB 0.772 29.499 28.738 -0.019 0.000 1.258 160 Q HN 0.764 nan 8.270 nan 0.000 0.443 161 E N 1.668 121.854 120.200 -0.024 0.000 2.102 161 E HA 0.017 4.375 4.350 0.013 0.000 0.190 161 E C 0.176 176.777 176.600 0.001 0.000 0.971 161 E CA 0.943 57.331 56.400 -0.019 0.000 0.821 161 E CB 0.263 29.944 29.700 -0.031 0.000 0.777 161 E HN 0.747 nan 8.360 nan 0.000 0.460 162 T N -0.886 113.668 114.554 0.000 0.000 2.899 162 T HA 0.628 4.986 4.350 0.013 0.000 0.284 162 T C 0.398 175.114 174.700 0.027 0.000 1.004 162 T CA -0.213 61.895 62.100 0.013 0.000 1.043 162 T CB 1.895 70.762 68.868 -0.002 0.000 1.013 162 T HN 0.205 nan 8.240 nan 0.000 0.518 163 G N 0.936 109.763 108.800 0.046 0.000 2.323 163 G HA2 0.395 4.363 3.960 0.013 0.000 0.291 163 G HA3 0.395 4.363 3.960 0.013 0.000 0.291 163 G C -1.239 173.710 174.900 0.082 0.000 1.278 163 G CA -0.081 45.055 45.100 0.061 0.000 0.860 163 G HN 0.766 nan 8.290 nan 0.000 0.504 164 D N -1.234 119.227 120.400 0.102 0.000 2.479 164 D HA 0.266 4.914 4.640 0.013 0.000 0.218 164 D C 0.028 176.404 176.300 0.127 0.000 1.177 164 D CA -0.540 53.516 54.000 0.093 0.000 0.830 164 D CB 0.152 40.990 40.800 0.064 0.000 1.014 164 D HN 0.194 nan 8.370 nan 0.000 0.503 165 F N 2.415 122.375 119.950 0.016 0.000 2.472 165 F HA 0.281 4.815 4.527 0.012 0.000 0.364 165 F C 0.188 175.999 175.800 0.018 0.000 1.090 165 F CA -0.468 57.540 58.000 0.013 0.000 1.188 165 F CB 0.608 39.616 39.000 0.012 0.000 1.105 165 F HN -0.182 nan 8.300 nan 0.000 0.536 166 E N 6.136 125.957 120.200 -0.632 0.000 2.179 166 E HA 0.656 5.013 4.350 0.013 0.000 0.275 166 E C -0.863 175.318 176.600 -0.700 0.000 0.945 166 E CA -0.735 55.380 56.400 -0.475 0.000 0.792 166 E CB 1.977 31.519 29.700 -0.263 0.000 1.125 166 E HN 0.628 nan 8.360 nan 0.000 0.397 167 L N 1.449 122.445 121.223 -0.379 0.000 2.410 167 L HA 0.397 4.744 4.340 0.013 0.000 0.270 167 L C -0.262 176.539 176.870 -0.114 0.000 0.983 167 L CA -1.276 53.417 54.840 -0.245 0.000 0.822 167 L CB 1.508 43.514 42.059 -0.089 0.000 1.285 167 L HN 0.393 nan 8.230 nan 0.000 0.409 168 D N 2.280 122.633 120.400 -0.078 0.000 2.434 168 D HA 0.469 5.117 4.640 0.013 0.000 0.252 168 D C 1.301 177.648 176.300 0.079 0.000 1.185 168 D CA 1.985 55.975 54.000 -0.016 0.000 0.886 168 D CB 1.322 42.096 40.800 -0.044 0.000 1.148 168 D HN 1.402 nan 8.370 nan 0.000 0.483 169 G N 1.250 110.085 108.800 0.058 0.000 2.195 169 G HA2 -0.218 3.750 3.960 0.013 0.000 0.224 169 G HA3 -0.218 3.750 3.960 0.013 0.000 0.224 169 G C 0.105 175.040 174.900 0.059 0.000 0.990 169 G CA -0.089 45.066 45.100 0.092 0.000 0.639 169 G HN 0.504 nan 8.290 nan 0.000 0.514 170 V N 2.234 122.151 119.914 0.005 0.000 2.357 170 V HA 0.457 4.584 4.120 0.013 0.000 0.284 170 V C 1.651 177.684 176.094 -0.100 0.000 1.018 170 V CA 0.421 62.713 62.300 -0.014 0.000 0.841 170 V CB 1.178 33.010 31.823 0.015 0.000 0.991 170 V HN 0.298 nan 8.190 nan 0.000 0.437 171 T N 4.373 118.814 114.554 -0.187 0.000 2.684 171 T HA -0.056 4.301 4.350 0.013 0.000 0.267 171 T C 0.334 174.656 174.700 -0.631 0.000 1.036 171 T CA 1.950 63.751 62.100 -0.498 0.000 1.148 171 T CB -0.168 68.248 68.868 -0.753 0.000 0.863 171 T HN 0.381 nan 8.240 nan 0.000 0.436 172 F N 1.269 121.216 119.950 -0.005 0.000 2.522 172 F HA 0.479 5.013 4.527 0.012 0.000 0.324 172 F C -2.243 173.553 175.800 -0.007 0.000 1.077 172 F CA -3.091 54.905 58.000 -0.007 0.000 0.944 172 F CB 0.838 39.836 39.000 -0.002 0.000 1.175 172 F HN -0.190 nan 8.300 nan 0.000 0.468 173 P HA 0.474 nan 4.420 nan 0.000 0.272 173 P C -1.081 176.296 177.300 0.129 0.000 1.230 173 P CA -0.085 63.079 63.100 0.107 0.000 0.788 173 P CB 1.332 33.078 31.700 0.077 0.000 0.949 174 A N 0.654 123.557 122.820 0.139 0.000 2.529 174 A HA 0.719 5.046 4.320 0.013 0.000 0.296 174 A C -1.087 176.591 177.584 0.157 0.000 1.205 174 A CA -0.464 51.648 52.037 0.126 0.000 0.671 174 A CB 0.624 19.692 19.000 0.114 0.000 1.301 174 A HN 0.540 nan 8.150 nan 0.000 0.450 175 A N 0.080 122.957 122.820 0.096 0.000 2.440 175 A HA 0.513 4.841 4.320 0.013 0.000 0.251 175 A C 0.254 177.855 177.584 0.028 0.000 1.089 175 A CA 0.079 52.152 52.037 0.060 0.000 0.779 175 A CB -0.165 18.841 19.000 0.011 0.000 1.022 175 A HN 0.735 nan 8.150 nan 0.000 0.492 176 E N 1.559 121.698 120.200 -0.101 0.000 2.376 176 E HA 0.356 4.713 4.350 0.013 0.000 0.266 176 E C -1.170 175.270 176.600 -0.266 0.000 1.009 176 E CA -0.051 56.068 56.400 -0.469 0.000 0.902 176 E CB 0.507 29.684 29.700 -0.872 0.000 0.972 176 E HN 0.360 nan 8.360 nan 0.000 0.439 177 V N 5.700 125.478 119.914 -0.228 0.000 2.409 177 V HA 0.142 4.269 4.120 0.013 0.000 0.290 177 V C -0.388 175.647 176.094 -0.097 0.000 1.017 177 V CA -0.767 61.467 62.300 -0.111 0.000 0.841 177 V CB 1.451 33.241 31.823 -0.055 0.000 1.003 177 V HN 0.714 nan 8.190 nan 0.000 0.426 178 Q N 4.703 124.476 119.800 -0.046 0.000 2.304 178 Q HA 0.493 4.840 4.340 0.013 0.000 0.260 178 Q C -0.881 175.162 176.000 0.072 0.000 0.965 178 Q CA -0.208 55.609 55.803 0.022 0.000 0.898 178 Q CB 1.584 30.350 28.738 0.047 0.000 1.196 178 Q HN 0.498 nan 8.270 nan 0.000 0.402 179 I N 2.140 122.736 120.570 0.043 0.000 2.474 179 I HA 0.330 4.507 4.170 0.013 0.000 0.294 179 I C -0.223 175.883 176.117 -0.018 0.000 1.005 179 I CA -0.626 60.636 61.300 -0.063 0.000 1.113 179 I CB 1.811 39.756 38.000 -0.092 0.000 1.289 179 I HN 0.640 nan 8.210 nan 0.000 0.436 180 E N 5.315 125.429 120.200 -0.143 0.000 2.216 180 E HA 0.404 4.762 4.350 0.013 0.000 0.260 180 E C -1.523 174.994 176.600 -0.138 0.000 0.880 180 E CA -0.455 55.934 56.400 -0.018 0.000 0.765 180 E CB 1.896 31.625 29.700 0.048 0.000 1.174 180 E HN 0.240 nan 8.360 nan 0.000 0.417 181 F N 3.249 123.223 119.950 0.040 0.000 2.335 181 F HA 0.257 4.791 4.527 0.012 0.000 0.365 181 F C 0.330 176.153 175.800 0.038 0.000 1.122 181 F CA -0.708 57.311 58.000 0.033 0.000 1.151 181 F CB 0.429 39.442 39.000 0.021 0.000 1.282 181 F HN 0.233 nan 8.300 nan 0.000 0.513 182 M N 3.127 122.819 119.600 0.153 0.000 2.217 182 M HA 0.088 4.575 4.480 0.013 0.000 0.354 182 M C 0.723 177.098 176.300 0.126 0.000 1.225 182 M CA 0.009 55.385 55.300 0.127 0.000 1.137 182 M CB 0.073 32.737 32.600 0.107 0.000 1.576 182 M HN 0.515 nan 8.290 nan 0.000 0.461 183 N N 2.604 121.368 118.700 0.107 0.000 2.678 183 N HA -0.157 4.591 4.740 0.013 0.000 0.268 183 N C -1.803 173.752 175.510 0.075 0.000 1.010 183 N CA 0.202 53.304 53.050 0.088 0.000 0.784 183 N CB -0.662 37.878 38.487 0.089 0.000 0.905 183 N HN 0.521 nan 8.380 nan 0.000 0.552 184 P HA -0.126 nan 4.420 nan 0.000 0.218 184 P C 0.513 177.809 177.300 -0.007 0.000 1.149 184 P CA 1.135 64.260 63.100 0.042 0.000 0.817 184 P CB 0.136 31.850 31.700 0.023 0.000 0.785 185 A N 0.608 123.418 122.820 -0.016 0.000 2.546 185 A HA 0.365 4.693 4.320 0.013 0.000 0.243 185 A C 0.791 178.359 177.584 -0.027 0.000 1.063 185 A CA 0.119 52.126 52.037 -0.050 0.000 0.757 185 A CB -0.489 18.484 19.000 -0.045 0.000 0.991 185 A HN 0.331 nan 8.150 nan 0.000 0.503 186 A N 2.594 125.387 122.820 -0.045 0.000 2.483 186 A HA 0.487 4.815 4.320 0.013 0.000 0.238 186 A C 0.649 178.233 177.584 -0.000 0.000 1.070 186 A CA 0.491 52.514 52.037 -0.023 0.000 0.770 186 A CB -0.525 18.456 19.000 -0.032 0.000 1.008 186 A HN 1.305 nan 8.150 nan 0.000 0.497 195 M N 0.435 119.984 119.600 -0.084 0.000 2.080 195 M HA 0.096 4.583 4.480 0.013 0.000 0.260 195 M C -0.006 175.988 176.300 -0.510 0.000 1.068 195 M CA 2.396 57.506 55.300 -0.316 0.000 1.109 195 M CB -0.087 32.286 32.600 -0.378 0.000 1.342 195 M HN 0.638 nan 8.290 nan 0.000 0.405 196 F N 0.236 120.214 119.950 0.047 0.000 2.359 196 F HA 0.335 4.869 4.527 0.013 0.000 0.370 196 F C -1.634 174.189 175.800 0.039 0.000 1.077 196 F CA -2.112 55.915 58.000 0.045 0.000 1.136 196 F CB 0.324 39.355 39.000 0.050 0.000 1.387 196 F HN 0.056 nan 8.300 nan 0.000 0.468 197 P HA -0.186 nan 4.420 nan 0.000 0.219 197 P C 1.545 178.908 177.300 0.105 0.000 1.146 197 P CA 1.611 64.769 63.100 0.096 0.000 0.808 197 P CB -0.148 31.587 31.700 0.058 0.000 0.779 198 T N -4.955 109.676 114.554 0.128 0.000 3.055 198 T HA 0.216 4.573 4.350 0.013 0.000 0.265 198 T C 1.663 176.419 174.700 0.093 0.000 1.111 198 T CA 0.925 63.084 62.100 0.098 0.000 1.118 198 T CB -1.067 67.856 68.868 0.092 0.000 0.909 198 T HN 0.261 nan 8.240 nan 0.000 0.501 199 G N 1.431 110.311 108.800 0.133 0.000 2.179 199 G HA2 -0.224 3.744 3.960 0.013 0.000 0.260 199 G HA3 -0.224 3.744 3.960 0.013 0.000 0.260 199 G C -0.155 174.772 174.900 0.044 0.000 0.977 199 G CA 0.036 45.200 45.100 0.107 0.000 0.641 199 G HN 0.666 nan 8.290 nan 0.000 0.533 200 N N -0.411 118.298 118.700 0.015 0.000 2.269 200 N HA 0.562 5.309 4.740 0.013 0.000 0.304 200 N C 1.385 176.739 175.510 -0.259 0.000 1.072 200 N CA -0.635 52.362 53.050 -0.088 0.000 0.802 200 N CB 1.733 40.201 38.487 -0.032 0.000 1.348 200 N HN 0.007 nan 8.380 nan 0.000 0.484 201 L N 0.277 121.257 121.223 -0.404 0.000 2.093 201 L HA 0.057 4.404 4.340 0.013 0.000 0.208 201 L C 0.318 177.057 176.870 -0.220 0.000 1.085 201 L CA 1.006 55.503 54.840 -0.573 0.000 0.755 201 L CB 0.060 41.859 42.059 -0.433 0.000 0.904 201 L HN 0.211 nan 8.230 nan 0.000 0.435 202 V N -0.589 119.260 119.914 -0.109 0.000 2.686 202 V HA 0.372 4.500 4.120 0.013 0.000 0.306 202 V C -1.030 175.065 176.094 0.002 0.000 1.065 202 V CA -0.908 61.381 62.300 -0.019 0.000 0.894 202 V CB 2.425 34.240 31.823 -0.013 0.000 1.004 202 V HN 0.024 nan 8.190 nan 0.000 0.424 203 D N 1.886 122.309 120.400 0.039 0.000 2.419 203 D HA 0.517 5.165 4.640 0.013 0.000 0.234 203 D C -0.996 175.334 176.300 0.051 0.000 1.014 203 D CA -0.402 53.623 54.000 0.041 0.000 0.919 203 D CB 3.090 43.924 40.800 0.056 0.000 1.366 203 D HN 0.263 nan 8.370 nan 0.000 0.490 204 V N 2.152 122.088 119.914 0.036 0.000 2.368 204 V HA 0.165 4.293 4.120 0.013 0.000 0.266 204 V C 0.374 176.494 176.094 0.043 0.000 1.045 204 V CA -0.467 61.853 62.300 0.032 0.000 0.899 204 V CB 0.981 32.804 31.823 -0.000 0.000 1.006 204 V HN 0.325 nan 8.190 nan 0.000 0.470 205 L N 4.761 126.032 121.223 0.080 0.000 2.261 205 L HA 0.498 4.845 4.340 0.013 0.000 0.289 205 L C 0.742 177.651 176.870 0.065 0.000 1.059 205 L CA -0.234 54.662 54.840 0.093 0.000 0.816 205 L CB 1.000 43.146 42.059 0.145 0.000 1.191 205 L HN 0.877 nan 8.230 nan 0.000 0.431 206 E N 4.690 124.899 120.200 0.015 0.000 2.257 206 E HA 0.424 4.781 4.350 0.013 0.000 0.278 206 E C -0.811 175.730 176.600 -0.098 0.000 1.049 206 E CA -0.395 55.977 56.400 -0.047 0.000 0.876 206 E CB 1.261 30.929 29.700 -0.054 0.000 1.035 206 E HN 0.458 nan 8.360 nan 0.000 0.419 207 V N 5.742 125.576 119.914 -0.134 0.000 2.305 207 V HA 0.296 4.423 4.120 0.013 0.000 0.275 207 V C -2.467 173.452 176.094 -0.291 0.000 1.020 207 V CA -1.869 60.263 62.300 -0.280 0.000 0.811 207 V CB 1.254 33.080 31.823 0.004 0.000 1.031 207 V HN 0.626 nan 8.190 nan 0.000 0.439 208 P HA 0.164 nan 4.420 nan 0.000 0.261 208 P C 1.127 178.354 177.300 -0.122 0.000 1.183 208 P CA 1.583 64.556 63.100 -0.212 0.000 0.761 208 P CB 0.523 32.119 31.700 -0.174 0.000 0.785 209 G N 2.586 111.342 108.800 -0.075 0.000 2.176 209 G HA2 -0.272 3.696 3.960 0.013 0.000 0.253 209 G HA3 -0.272 3.696 3.960 0.013 0.000 0.253 209 G C 0.636 175.518 174.900 -0.029 0.000 0.979 209 G CA 0.270 45.347 45.100 -0.039 0.000 0.641 209 G HN 0.515 nan 8.290 nan 0.000 0.530 210 I N -0.971 119.579 120.570 -0.034 0.000 4.046 210 I HA 0.526 4.703 4.170 0.013 0.000 0.285 210 I C 1.385 177.481 176.117 -0.035 0.000 1.183 210 I CA 0.688 61.996 61.300 0.014 0.000 1.337 210 I CB 0.931 38.991 38.000 0.099 0.000 1.478 210 I HN 0.856 nan 8.210 nan 0.000 0.452 211 G N 2.146 110.876 108.800 -0.117 0.000 2.302 211 G HA2 0.144 4.111 3.960 0.013 0.000 0.264 211 G HA3 0.144 4.111 3.960 0.013 0.000 0.264 211 G C -1.461 173.191 174.900 -0.414 0.000 1.335 211 G CA -0.833 44.079 45.100 -0.313 0.000 0.982 211 G HN 0.296 nan 8.290 nan 0.000 0.473 212 R N -1.238 118.869 120.500 -0.655 0.000 2.686 212 R HA 0.805 5.153 4.340 0.013 0.000 0.283 212 R C -1.811 174.056 176.300 -0.721 0.000 0.978 212 R CA -0.868 54.944 56.100 -0.480 0.000 0.897 212 R CB 1.750 31.905 30.300 -0.241 0.000 1.192 212 R HN 0.402 nan 8.270 nan 0.000 0.457 213 F N 0.529 120.462 119.950 -0.030 0.000 2.547 213 F HA 0.365 4.900 4.527 0.013 0.000 0.316 213 F C -0.064 175.739 175.800 0.005 0.000 1.121 213 F CA -0.958 57.033 58.000 -0.014 0.000 0.911 213 F CB 2.306 41.300 39.000 -0.011 0.000 1.179 213 F HN 0.541 nan 8.300 nan 0.000 0.443 214 N N 1.880 120.685 118.700 0.175 0.000 2.447 214 N HA 0.473 5.220 4.740 0.013 0.000 0.263 214 N C -0.751 174.854 175.510 0.159 0.000 1.226 214 N CA 0.000 53.126 53.050 0.126 0.000 0.906 214 N CB 0.583 39.122 38.487 0.087 0.000 1.060 214 N HN 0.691 nan 8.380 nan 0.000 0.468 215 A N 2.115 125.016 122.820 0.135 0.000 2.455 215 A HA 0.452 4.780 4.320 0.013 0.000 0.300 215 A C -0.503 177.168 177.584 0.144 0.000 1.040 215 A CA -0.736 51.390 52.037 0.148 0.000 0.697 215 A CB 1.382 20.467 19.000 0.141 0.000 1.265 215 A HN 0.431 nan 8.150 nan 0.000 0.407 216 T N 3.022 117.693 114.554 0.196 0.000 2.743 216 T HA 0.496 4.853 4.350 0.013 0.000 0.293 216 T C -0.104 174.767 174.700 0.285 0.000 0.945 216 T CA 0.359 62.603 62.100 0.240 0.000 1.030 216 T CB 0.028 69.049 68.868 0.256 0.000 0.912 216 T HN 0.529 nan 8.240 nan 0.000 0.483 217 M N 4.532 124.286 119.600 0.256 0.000 2.072 217 M HA 0.525 5.012 4.480 0.013 0.000 0.331 217 M C -0.737 175.692 176.300 0.215 0.000 1.004 217 M CA -0.455 54.955 55.300 0.182 0.000 0.952 217 M CB 1.376 34.048 32.600 0.121 0.000 1.511 217 M HN 0.515 nan 8.290 nan 0.000 0.422 218 I N 3.550 124.186 120.570 0.111 0.000 2.545 218 I HA 0.396 4.574 4.170 0.013 0.000 0.292 218 I C -0.829 175.224 176.117 -0.106 0.000 1.040 218 I CA -0.478 60.788 61.300 -0.057 0.000 1.068 218 I CB 1.634 39.605 38.000 -0.049 0.000 1.251 218 I HN 0.674 nan 8.210 nan 0.000 0.424 219 N N 7.303 125.903 118.700 -0.167 0.000 2.817 219 N HA 0.542 5.290 4.740 0.013 0.000 0.234 219 N C -1.252 174.174 175.510 -0.141 0.000 1.066 219 N CA -0.251 52.723 53.050 -0.127 0.000 0.926 219 N CB 1.419 39.853 38.487 -0.088 0.000 1.176 219 N HN 0.550 nan 8.380 nan 0.000 0.506 220 A N 0.260 123.000 122.820 -0.133 0.000 2.456 220 A HA 0.676 5.004 4.320 0.013 0.000 0.288 220 A C 0.840 178.345 177.584 -0.131 0.000 1.042 220 A CA 0.046 52.010 52.037 -0.121 0.000 0.738 220 A CB 1.006 19.926 19.000 -0.134 0.000 1.266 220 A HN 0.576 nan 8.150 nan 0.000 0.407 221 G N 1.327 110.050 108.800 -0.129 0.000 3.444 221 G HA2 -0.204 3.763 3.960 0.013 0.000 0.222 221 G HA3 -0.204 3.763 3.960 0.013 0.000 0.222 221 G C 0.322 175.132 174.900 -0.151 0.000 1.358 221 G CA 0.899 45.887 45.100 -0.187 0.000 0.880 221 G HN 1.912 nan 8.290 nan 0.000 0.555 222 I N 1.443 121.916 120.570 -0.162 0.000 2.842 222 I HA 0.519 4.696 4.170 0.013 0.000 0.297 222 I C -2.628 173.389 176.117 -0.166 0.000 1.380 222 I CA -2.519 58.679 61.300 -0.170 0.000 1.018 222 I CB 2.369 40.236 38.000 -0.223 0.000 1.311 222 I HN 0.024 nan 8.210 nan 0.000 0.439 223 P HA 0.213 nan 4.420 nan 0.000 0.267 223 P C -1.456 175.731 177.300 -0.189 0.000 1.209 223 P CA 0.146 63.163 63.100 -0.139 0.000 0.763 223 P CB 0.494 32.131 31.700 -0.105 0.000 0.816 224 T N 3.983 118.411 114.554 -0.210 0.000 2.916 224 T HA 0.534 4.892 4.350 0.013 0.000 0.298 224 T C -0.133 174.349 174.700 -0.363 0.000 1.031 224 T CA -0.361 61.514 62.100 -0.376 0.000 0.993 224 T CB 0.802 69.315 68.868 -0.591 0.000 1.045 224 T HN 0.113 nan 8.240 nan 0.000 0.454 225 I N 2.995 123.338 120.570 -0.378 0.000 2.330 225 I HA 0.441 4.619 4.170 0.013 0.000 0.289 225 I C -0.876 175.048 176.117 -0.321 0.000 1.001 225 I CA -0.541 60.630 61.300 -0.215 0.000 1.193 225 I CB 0.646 38.592 38.000 -0.090 0.000 1.345 225 I HN 0.518 nan 8.210 nan 0.000 0.461 226 F N 6.910 126.874 119.950 0.024 0.000 2.427 226 F HA 0.620 5.155 4.527 0.013 0.000 0.346 226 F C 0.116 175.952 175.800 0.060 0.000 1.120 226 F CA -0.518 57.498 58.000 0.027 0.000 1.033 226 F CB 1.233 40.234 39.000 0.002 0.000 1.126 226 F HN 0.204 nan 8.300 nan 0.000 0.462 227 I N 2.214 122.948 120.570 0.273 0.000 2.785 227 I HA 0.262 4.440 4.170 0.013 0.000 0.302 227 I C -0.536 175.723 176.117 0.237 0.000 1.069 227 I CA -0.912 60.511 61.300 0.205 0.000 1.045 227 I CB 2.196 40.255 38.000 0.097 0.000 1.236 227 I HN 0.503 nan 8.210 nan 0.000 0.429 228 N N 2.555 121.366 118.700 0.185 0.000 2.483 228 N HA 0.158 4.905 4.740 0.013 0.000 0.264 228 N C 0.967 176.598 175.510 0.202 0.000 1.197 228 N CA 0.041 53.197 53.050 0.177 0.000 0.927 228 N CB 1.341 39.903 38.487 0.125 0.000 1.065 228 N HN 0.771 nan 8.380 nan 0.000 0.461 229 A N 3.251 126.235 122.820 0.274 0.000 1.903 229 A HA -0.288 4.039 4.320 0.013 0.000 0.219 229 A C 1.829 179.489 177.584 0.126 0.000 1.191 229 A CA 1.681 53.893 52.037 0.292 0.000 0.638 229 A CB -0.500 18.745 19.000 0.410 0.000 0.823 229 A HN 0.825 nan 8.150 nan 0.000 0.451 230 E N -0.138 120.126 120.200 0.105 0.000 2.118 230 E HA -0.188 4.170 4.350 0.013 0.000 0.195 230 E C 1.216 177.829 176.600 0.022 0.000 0.992 230 E CA 1.256 57.685 56.400 0.048 0.000 0.804 230 E CB -0.208 29.523 29.700 0.050 0.000 0.741 230 E HN 0.567 nan 8.360 nan 0.000 0.458 231 D N -0.143 120.296 120.400 0.065 0.000 2.378 231 D HA -0.067 4.581 4.640 0.013 0.000 0.222 231 D C 1.167 177.532 176.300 0.108 0.000 0.980 231 D CA 0.761 54.828 54.000 0.112 0.000 0.907 231 D CB 0.194 41.116 40.800 0.204 0.000 0.899 231 D HN 0.223 nan 8.370 nan 0.000 0.527 232 L N -1.317 119.876 121.223 -0.050 0.000 2.766 232 L HA 0.305 4.652 4.340 0.013 0.000 0.242 232 L C 1.209 177.810 176.870 -0.449 0.000 1.136 232 L CA 0.023 54.726 54.840 -0.228 0.000 0.933 232 L CB 0.585 42.468 42.059 -0.294 0.000 1.241 232 L HN 0.012 nan 8.230 nan 0.000 0.522 233 G N -0.560 108.042 108.800 -0.330 0.000 2.149 233 G HA2 -0.287 3.680 3.960 0.013 0.000 0.235 233 G HA3 -0.287 3.680 3.960 0.013 0.000 0.235 233 G C -0.351 174.238 174.900 -0.519 0.000 1.018 233 G CA -0.239 44.620 45.100 -0.402 0.000 0.728 233 G HN 0.196 nan 8.290 nan 0.000 0.508 234 Y N -1.164 119.069 120.300 -0.112 0.000 2.621 234 Y HA 0.633 5.191 4.550 0.013 0.000 0.334 234 Y C 1.688 177.597 175.900 0.016 0.000 1.074 234 Y CA -0.312 57.737 58.100 -0.084 0.000 1.149 234 Y CB 1.561 39.859 38.460 -0.271 0.000 1.302 234 Y HN 0.207 nan 8.280 nan 0.000 0.501 235 T N -3.679 111.034 114.554 0.265 0.000 3.015 235 T HA 0.337 4.695 4.350 0.013 0.000 0.250 235 T C 1.399 176.215 174.700 0.192 0.000 1.057 235 T CA 0.576 62.783 62.100 0.178 0.000 1.066 235 T CB -0.007 68.936 68.868 0.125 0.000 0.959 235 T HN 1.248 nan 8.240 nan 0.000 0.488 236 G N 1.287 110.260 108.800 0.288 0.000 2.195 236 G HA2 -0.314 3.654 3.960 0.013 0.000 0.246 236 G HA3 -0.314 3.654 3.960 0.013 0.000 0.246 236 G C 1.023 175.884 174.900 -0.065 0.000 0.984 236 G CA 0.890 46.106 45.100 0.193 0.000 0.633 236 G HN 1.083 nan 8.290 nan 0.000 0.525 237 T N -1.073 113.429 114.554 -0.086 0.000 3.086 237 T HA 0.448 4.805 4.350 0.013 0.000 0.250 237 T C 0.673 175.233 174.700 -0.234 0.000 1.074 237 T CA 0.753 62.647 62.100 -0.342 0.000 0.988 237 T CB 0.444 69.224 68.868 -0.147 0.000 0.988 237 T HN 0.350 nan 8.240 nan 0.000 0.530 238 E N 1.300 121.465 120.200 -0.058 0.000 2.481 238 E HA 0.359 4.716 4.350 0.013 0.000 0.263 238 E C -0.081 176.491 176.600 -0.046 0.000 0.992 238 E CA 0.200 56.596 56.400 -0.006 0.000 0.938 238 E CB 0.374 30.094 29.700 0.033 0.000 0.933 238 E HN 0.466 nan 8.360 nan 0.000 0.453 239 L N 2.167 123.389 121.223 -0.001 0.000 2.335 239 L HA 0.232 4.580 4.340 0.013 0.000 0.268 239 L C 1.658 178.536 176.870 0.012 0.000 1.016 239 L CA -0.842 54.006 54.840 0.014 0.000 0.805 239 L CB 0.591 42.677 42.059 0.045 0.000 1.311 239 L HN 0.543 nan 8.230 nan 0.000 0.456 240 Q N 0.005 119.815 119.800 0.017 0.000 2.112 240 Q HA -0.214 4.134 4.340 0.013 0.000 0.206 240 Q C 0.991 177.002 176.000 0.018 0.000 0.987 240 Q CA 1.767 57.576 55.803 0.010 0.000 0.858 240 Q CB 0.007 28.753 28.738 0.014 0.000 0.905 240 Q HN 0.581 nan 8.270 nan 0.000 0.420 241 D N 0.471 120.887 120.400 0.027 0.000 2.310 241 D HA -0.111 4.537 4.640 0.013 0.000 0.212 241 D C 0.988 177.315 176.300 0.046 0.000 0.965 241 D CA 0.797 54.817 54.000 0.034 0.000 0.879 241 D CB -0.149 40.671 40.800 0.034 0.000 0.921 241 D HN 0.229 nan 8.370 nan 0.000 0.510 242 D N -0.501 119.928 120.400 0.049 0.000 2.317 242 D HA 0.032 4.680 4.640 0.013 0.000 0.211 242 D C 1.819 178.176 176.300 0.095 0.000 0.966 242 D CA 0.453 54.498 54.000 0.075 0.000 0.876 242 D CB 0.772 41.620 40.800 0.080 0.000 0.927 242 D HN 0.347 nan 8.370 nan 0.000 0.519 243 I N -0.371 120.234 120.570 0.059 0.000 4.578 243 I HA -0.018 4.160 4.170 0.013 0.000 0.312 243 I C 1.114 177.272 176.117 0.068 0.000 1.224 243 I CA -0.052 61.292 61.300 0.074 0.000 1.318 243 I CB 0.400 38.391 38.000 -0.016 0.000 1.388 243 I HN -0.284 nan 8.210 nan 0.000 0.461 244 N N 0.677 119.399 118.700 0.037 0.000 2.515 244 N HA 0.005 4.753 4.740 0.013 0.000 0.185 244 N C 1.231 176.765 175.510 0.040 0.000 1.109 244 N CA 0.765 53.833 53.050 0.030 0.000 0.903 244 N CB 0.175 38.670 38.487 0.012 0.000 0.969 244 N HN 0.092 nan 8.380 nan 0.000 0.450 245 S N -0.536 115.193 115.700 0.048 0.000 2.539 245 S HA 0.047 4.524 4.470 0.013 0.000 0.221 245 S C 0.022 174.656 174.600 0.056 0.000 0.987 245 S CA -0.394 57.834 58.200 0.046 0.000 0.929 245 S CB 0.616 63.840 63.200 0.040 0.000 0.832 245 S HN 0.152 nan 8.310 nan 0.000 0.492 246 D N 2.802 123.246 120.400 0.074 0.000 2.518 246 D HA 0.129 4.777 4.640 0.013 0.000 0.230 246 D C 1.062 177.415 176.300 0.089 0.000 1.138 246 D CA -0.281 53.771 54.000 0.086 0.000 0.964 246 D CB -0.148 40.725 40.800 0.121 0.000 1.011 246 D HN 0.383 nan 8.370 nan 0.000 0.517 247 N N 1.871 120.611 118.700 0.066 0.000 2.364 247 N HA -0.196 4.552 4.740 0.013 0.000 0.183 247 N C 1.441 176.990 175.510 0.065 0.000 1.022 247 N CA 0.654 53.741 53.050 0.063 0.000 0.883 247 N CB 0.130 38.643 38.487 0.043 0.000 0.965 247 N HN 0.250 nan 8.380 nan 0.000 0.438 248 A N 1.562 124.417 122.820 0.058 0.000 1.872 248 A HA 0.193 4.521 4.320 0.013 0.000 0.214 248 A C 2.580 180.199 177.584 0.058 0.000 1.187 248 A CA 1.444 53.508 52.037 0.045 0.000 0.614 248 A CB -0.864 18.152 19.000 0.026 0.000 0.826 248 A HN 0.435 nan 8.150 nan 0.000 0.442 249 A N -0.034 122.841 122.820 0.093 0.000 1.902 249 A HA -0.071 4.256 4.320 0.013 0.000 0.217 249 A C 2.171 179.912 177.584 0.262 0.000 1.181 249 A CA 1.537 53.659 52.037 0.143 0.000 0.623 249 A CB -0.694 18.467 19.000 0.267 0.000 0.818 249 A HN 0.474 nan 8.150 nan 0.000 0.443 250 L N -0.815 120.561 121.223 0.254 0.000 2.042 250 L HA -0.243 4.105 4.340 0.013 0.000 0.210 250 L C 3.121 180.113 176.870 0.204 0.000 1.076 250 L CA 1.227 56.222 54.840 0.257 0.000 0.749 250 L CB -0.665 41.477 42.059 0.139 0.000 0.893 250 L HN 0.458 nan 8.230 nan 0.000 0.432 251 A N 0.345 123.238 122.820 0.123 0.000 1.877 251 A HA -0.267 4.061 4.320 0.013 0.000 0.216 251 A C 2.373 180.001 177.584 0.074 0.000 1.186 251 A CA 2.047 54.134 52.037 0.084 0.000 0.620 251 A CB -0.493 18.540 19.000 0.055 0.000 0.822 251 A HN 0.370 nan 8.150 nan 0.000 0.443 252 K N -1.236 119.185 120.400 0.035 0.000 2.020 252 K HA -0.209 4.119 4.320 0.013 0.000 0.212 252 K C 1.644 178.205 176.600 -0.064 0.000 1.050 252 K CA 2.096 58.355 56.287 -0.047 0.000 0.929 252 K CB -0.475 31.938 32.500 -0.146 0.000 0.714 252 K HN 0.305 nan 8.250 nan 0.000 0.443 253 F N 1.404 121.346 119.950 -0.013 0.000 2.120 253 F HA -0.188 4.347 4.527 0.013 0.000 0.300 253 F C 2.538 178.329 175.800 -0.014 0.000 1.095 253 F CA 1.924 59.907 58.000 -0.029 0.000 1.249 253 F CB -0.573 38.424 39.000 -0.005 0.000 0.995 253 F HN 0.296 nan 8.300 nan 0.000 0.480 254 E N -0.116 120.199 120.200 0.192 0.000 2.106 254 E HA -0.133 4.225 4.350 0.013 0.000 0.192 254 E C 1.984 178.636 176.600 0.087 0.000 0.984 254 E CA 1.900 58.366 56.400 0.111 0.000 0.806 254 E CB -0.495 29.254 29.700 0.082 0.000 0.750 254 E HN 0.282 nan 8.360 nan 0.000 0.458 255 T N 0.643 115.255 114.554 0.097 0.000 2.777 255 T HA -0.059 4.299 4.350 0.013 0.000 0.266 255 T C 1.910 176.732 174.700 0.203 0.000 1.040 255 T CA 1.439 63.626 62.100 0.145 0.000 1.141 255 T CB -0.246 68.703 68.868 0.135 0.000 0.868 255 T HN 0.159 nan 8.240 nan 0.000 0.444 256 I N 0.730 121.367 120.570 0.112 0.000 2.179 256 I HA -0.155 4.023 4.170 0.013 0.000 0.242 256 I C 2.864 179.037 176.117 0.095 0.000 1.088 256 I CA 1.207 62.560 61.300 0.089 0.000 1.357 256 I CB -0.417 37.541 38.000 -0.071 0.000 1.051 256 I HN 0.101 nan 8.210 nan 0.000 0.409 257 R N 1.249 121.793 120.500 0.073 0.000 2.096 257 R HA -0.234 4.113 4.340 0.013 0.000 0.240 257 R C 2.388 178.700 176.300 0.019 0.000 1.139 257 R CA 1.901 58.024 56.100 0.039 0.000 0.952 257 R CB -0.313 30.008 30.300 0.035 0.000 0.854 257 R HN 0.399 nan 8.270 nan 0.000 0.436 258 A N 0.487 123.314 122.820 0.012 0.000 1.877 258 A HA -0.192 4.136 4.320 0.013 0.000 0.216 258 A C 1.961 179.473 177.584 -0.119 0.000 1.186 258 A CA 1.510 53.505 52.037 -0.071 0.000 0.620 258 A CB -0.853 18.074 19.000 -0.121 0.000 0.822 258 A HN 0.470 nan 8.150 nan 0.000 0.443 259 H N -0.910 118.162 119.070 0.003 0.000 2.423 259 H HA -0.072 4.492 4.556 0.013 0.000 0.297 259 H C 2.430 177.764 175.328 0.010 0.000 1.075 259 H CA 1.182 57.232 56.048 0.004 0.000 1.342 259 H CB -0.388 29.384 29.762 0.018 0.000 1.395 259 H HN 0.536 nan 8.280 nan 0.000 0.530 260 G N 0.605 109.472 108.800 0.112 0.000 2.408 260 G HA2 -0.195 3.772 3.960 0.013 0.000 0.217 260 G HA3 -0.195 3.772 3.960 0.013 0.000 0.217 260 G C 1.994 176.910 174.900 0.026 0.000 1.150 260 G CA 0.896 46.035 45.100 0.064 0.000 0.776 260 G HN 0.459 nan 8.290 nan 0.000 0.542 261 A N 0.589 123.409 122.820 0.000 0.000 1.902 261 A HA 0.051 4.379 4.320 0.013 0.000 0.217 261 A C 2.330 179.906 177.584 -0.013 0.000 1.181 261 A CA 1.361 53.388 52.037 -0.017 0.000 0.623 261 A CB -0.466 18.515 19.000 -0.032 0.000 0.818 261 A HN 0.340 nan 8.150 nan 0.000 0.443 262 L N -0.820 120.389 121.223 -0.024 0.000 2.017 262 L HA -0.154 4.194 4.340 0.013 0.000 0.208 262 L C 2.631 179.508 176.870 0.011 0.000 1.073 262 L CA 2.417 57.244 54.840 -0.022 0.000 0.745 262 L CB -0.643 41.380 42.059 -0.060 0.000 0.894 262 L HN 0.450 nan 8.230 nan 0.000 0.432 263 R N 0.072 120.592 120.500 0.034 0.000 2.120 263 R HA -0.123 4.224 4.340 0.013 0.000 0.234 263 R C 2.053 178.377 176.300 0.041 0.000 1.123 263 R CA 1.507 57.635 56.100 0.046 0.000 0.975 263 R CB -0.355 29.984 30.300 0.065 0.000 0.866 263 R HN 0.383 nan 8.270 nan 0.000 0.446 264 M N -1.090 118.530 119.600 0.032 0.000 2.618 264 M HA 0.198 4.685 4.480 0.013 0.000 0.240 264 M C 0.883 177.197 176.300 0.023 0.000 1.123 264 M CA 0.862 56.180 55.300 0.030 0.000 1.060 264 M CB 0.532 33.142 32.600 0.017 0.000 1.535 264 M HN 0.421 nan 8.290 nan 0.000 0.507 265 G N 0.537 109.349 108.800 0.020 0.000 2.153 265 G HA2 -0.244 3.723 3.960 0.013 0.000 0.252 265 G HA3 -0.244 3.723 3.960 0.013 0.000 0.252 265 G C 0.516 175.424 174.900 0.014 0.000 0.994 265 G CA -0.101 45.010 45.100 0.018 0.000 0.698 265 G HN 0.321 nan 8.290 nan 0.000 0.521 266 L N 0.056 121.283 121.223 0.007 0.000 2.109 266 L HA 0.346 4.693 4.340 0.013 0.000 0.207 266 L C 1.910 178.786 176.870 0.010 0.000 1.086 266 L CA 1.822 56.664 54.840 0.005 0.000 0.760 266 L CB -0.494 41.561 42.059 -0.007 0.000 0.910 266 L HN 0.709 nan 8.230 nan 0.000 0.437 267 I N -6.934 113.640 120.570 0.006 0.000 2.846 267 I HA 0.544 4.722 4.170 0.013 0.000 0.307 267 I C 0.928 177.056 176.117 0.018 0.000 1.053 267 I CA -0.591 60.717 61.300 0.012 0.000 1.050 267 I CB 1.572 39.572 38.000 0.001 0.000 1.239 267 I HN -0.255 nan 8.210 nan 0.000 0.439 268 K N 1.836 122.259 120.400 0.039 0.000 2.284 268 K HA 0.136 4.463 4.320 0.013 0.000 0.198 268 K C 0.686 177.335 176.600 0.083 0.000 1.048 268 K CA 1.088 57.407 56.287 0.053 0.000 0.987 268 K CB -0.183 32.352 32.500 0.059 0.000 0.800 268 K HN 0.824 nan 8.250 nan 0.000 0.486 269 H N -1.504 117.553 119.070 -0.022 0.000 2.806 269 H HA 0.345 4.908 4.556 0.013 0.000 0.367 269 H C 0.280 175.573 175.328 -0.059 0.000 1.136 269 H CA -0.790 55.239 56.048 -0.032 0.000 1.178 269 H CB 2.161 31.908 29.762 -0.024 0.000 1.718 269 H HN -0.049 nan 8.280 nan 0.000 0.540 270 I N 2.471 122.816 120.570 -0.374 0.000 2.315 270 I HA -0.236 3.942 4.170 0.013 0.000 0.251 270 I C 1.299 177.381 176.117 -0.058 0.000 1.125 270 I CA 1.550 62.692 61.300 -0.262 0.000 1.392 270 I CB -0.134 37.621 38.000 -0.408 0.000 1.065 270 I HN 0.557 nan 8.210 nan 0.000 0.424 271 D N 0.214 120.730 120.400 0.193 0.000 2.348 271 D HA -0.121 4.527 4.640 0.013 0.000 0.216 271 D C 1.926 178.248 176.300 0.037 0.000 0.970 271 D CA 0.623 54.695 54.000 0.121 0.000 0.889 271 D CB -0.128 40.761 40.800 0.148 0.000 0.912 271 D HN 0.537 nan 8.370 nan 0.000 0.524 272 E N 0.599 120.828 120.200 0.047 0.000 2.268 272 E HA -0.053 4.305 4.350 0.013 0.000 0.195 272 E C 1.942 178.518 176.600 -0.039 0.000 0.995 272 E CA 0.534 56.932 56.400 -0.003 0.000 0.836 272 E CB 0.080 29.792 29.700 0.020 0.000 0.763 272 E HN 0.176 nan 8.360 nan 0.000 0.491 273 A N 1.383 124.177 122.820 -0.043 0.000 2.067 273 A HA -0.015 4.313 4.320 0.013 0.000 0.219 273 A C 2.347 179.892 177.584 -0.066 0.000 1.158 273 A CA 1.216 53.221 52.037 -0.054 0.000 0.661 273 A CB -0.346 18.615 19.000 -0.065 0.000 0.801 273 A HN 0.281 nan 8.150 nan 0.000 0.452 274 A N 0.298 123.073 122.820 -0.075 0.000 1.908 274 A HA -0.074 4.254 4.320 0.013 0.000 0.218 274 A C 2.143 179.628 177.584 -0.165 0.000 1.181 274 A CA 2.055 54.036 52.037 -0.092 0.000 0.627 274 A CB -0.623 18.330 19.000 -0.079 0.000 0.818 274 A HN 1.115 nan 8.150 nan 0.000 0.445 275 S N -2.014 113.543 115.700 -0.238 0.000 2.588 275 S HA 0.393 4.871 4.470 0.013 0.000 0.245 275 S C 0.282 174.626 174.600 -0.427 0.000 1.021 275 S CA -0.455 57.443 58.200 -0.503 0.000 1.006 275 S CB -0.085 62.740 63.200 -0.625 0.000 0.830 275 S HN 0.437 nan 8.310 nan 0.000 0.468 276 R N 1.044 121.453 120.500 -0.152 0.000 2.629 276 R HA 0.314 4.661 4.340 0.013 0.000 0.275 276 R C 0.192 176.508 176.300 0.027 0.000 1.719 276 R CA -0.241 55.863 56.100 0.007 0.000 1.472 276 R CB 0.280 30.597 30.300 0.029 0.000 1.237 276 R HN 0.214 nan 8.270 nan 0.000 0.589 277 Q N 0.097 119.938 119.800 0.068 0.000 2.339 277 Q HA -0.072 4.276 4.340 0.013 0.000 0.205 277 Q C 1.143 177.209 176.000 0.109 0.000 0.925 277 Q CA 0.843 56.684 55.803 0.063 0.000 0.898 277 Q CB 0.292 29.064 28.738 0.056 0.000 1.013 277 Q HN 0.615 nan 8.270 nan 0.000 0.504 278 H N 1.426 120.525 119.070 0.048 0.000 2.395 278 H HA -0.018 4.546 4.556 0.013 0.000 0.299 278 H C 0.074 175.411 175.328 0.016 0.000 1.070 278 H CA 1.600 57.672 56.048 0.041 0.000 1.356 278 H CB 0.285 30.080 29.762 0.056 0.000 1.401 278 H HN 0.111 nan 8.280 nan 0.000 0.524 279 T N -0.839 113.666 114.554 -0.081 0.000 2.886 279 T HA 0.458 4.816 4.350 0.013 0.000 0.292 279 T C -2.988 171.669 174.700 -0.071 0.000 1.012 279 T CA -2.100 59.908 62.100 -0.153 0.000 0.982 279 T CB 3.057 71.848 68.868 -0.129 0.000 1.018 279 T HN -0.013 nan 8.240 nan 0.000 0.451 280 P HA 0.398 nan 4.420 nan 0.000 0.277 280 P C -0.773 176.435 177.300 -0.154 0.000 1.271 280 P CA -0.687 62.333 63.100 -0.133 0.000 0.795 280 P CB 0.760 32.396 31.700 -0.106 0.000 1.101 281 K N 0.496 120.771 120.400 -0.207 0.000 2.087 281 K HA 0.512 4.840 4.320 0.013 0.000 0.255 281 K C 0.021 176.486 176.600 -0.224 0.000 0.988 281 K CA -0.758 55.400 56.287 -0.216 0.000 0.915 281 K CB 0.949 33.287 32.500 -0.271 0.000 1.043 281 K HN 0.538 nan 8.250 nan 0.000 0.457 282 I N 0.251 120.711 120.570 -0.183 0.000 2.569 282 I HA 0.535 4.713 4.170 0.013 0.000 0.296 282 I C -1.267 174.744 176.117 -0.177 0.000 1.028 282 I CA -0.451 60.759 61.300 -0.150 0.000 1.082 282 I CB 1.644 39.647 38.000 0.006 0.000 1.264 282 I HN 0.700 nan 8.210 nan 0.000 0.429 283 A N 6.262 128.981 122.820 -0.169 0.000 2.572 283 A HA 0.777 5.105 4.320 0.013 0.000 0.295 283 A C -1.509 176.163 177.584 0.148 0.000 1.072 283 A CA -0.488 51.470 52.037 -0.132 0.000 0.691 283 A CB 1.257 20.078 19.000 -0.299 0.000 1.291 283 A HN 0.686 nan 8.150 nan 0.000 0.404 284 F N 0.360 120.346 119.950 0.059 0.000 2.546 284 F HA 0.829 5.363 4.527 0.013 0.000 0.320 284 F C -0.246 175.615 175.800 0.103 0.000 1.076 284 F CA -1.175 56.900 58.000 0.124 0.000 0.928 284 F CB 1.593 40.693 39.000 0.166 0.000 1.189 284 F HN 0.656 nan 8.300 nan 0.000 0.465 285 V N 0.057 120.123 119.914 0.253 0.000 2.960 285 V HA 1.051 5.178 4.120 0.013 0.000 0.315 285 V C -0.725 175.450 176.094 0.135 0.000 1.087 285 V CA -0.612 61.749 62.300 0.102 0.000 0.982 285 V CB 1.010 32.847 31.823 0.022 0.000 1.039 285 V HN 1.622 nan 8.190 nan 0.000 0.437 286 A N 3.270 126.136 122.820 0.076 0.000 2.606 286 A HA 0.991 5.319 4.320 0.013 0.000 0.293 286 A C -3.276 174.339 177.584 0.053 0.000 1.082 286 A CA -1.631 50.456 52.037 0.084 0.000 0.685 286 A CB 1.660 20.727 19.000 0.112 0.000 1.284 286 A HN 0.724 nan 8.150 nan 0.000 0.408 287 P HA 0.359 nan 4.420 nan 0.000 0.272 287 P C -2.618 174.717 177.300 0.058 0.000 1.240 287 P CA -1.038 62.089 63.100 0.043 0.000 0.791 287 P CB -0.423 31.300 31.700 0.039 0.000 0.978 288 P HA 0.080 nan 4.420 nan 0.000 0.262 288 P C -0.458 176.892 177.300 0.084 0.000 1.182 288 P CA 0.789 63.934 63.100 0.075 0.000 0.761 288 P CB 0.186 31.918 31.700 0.053 0.000 0.795 289 K N 1.778 122.253 120.400 0.126 0.000 2.527 289 K HA 0.456 4.783 4.320 0.013 0.000 0.260 289 K C -0.755 175.972 176.600 0.213 0.000 0.937 289 K CA -0.562 55.806 56.287 0.136 0.000 0.826 289 K CB 1.389 33.963 32.500 0.123 0.000 1.359 289 K HN 0.208 nan 8.250 nan 0.000 0.434 290 S N 1.985 117.771 115.700 0.143 0.000 2.580 290 S HA 0.413 4.890 4.470 0.013 0.000 0.274 290 S C -1.219 173.509 174.600 0.214 0.000 1.329 290 S CA -0.217 58.041 58.200 0.097 0.000 1.036 290 S CB 0.152 63.367 63.200 0.025 0.000 0.919 290 S HN 0.507 nan 8.310 nan 0.000 0.515 291 Y N -1.613 118.686 120.300 -0.002 0.000 2.662 291 Y HA 0.670 5.227 4.550 0.012 0.000 0.334 291 Y C -0.877 175.018 175.900 -0.008 0.000 1.185 291 Y CA -1.634 56.468 58.100 0.003 0.000 1.074 291 Y CB 0.386 38.853 38.460 0.013 0.000 1.330 291 Y HN 0.604 nan 8.280 nan 0.000 0.458 292 A N 2.349 125.226 122.820 0.095 0.000 2.362 292 A HA 0.573 4.901 4.320 0.013 0.000 0.276 292 A C 0.449 178.115 177.584 0.135 0.000 1.153 292 A CA 0.063 52.112 52.037 0.020 0.000 0.813 292 A CB -0.280 18.745 19.000 0.042 0.000 1.081 292 A HN 1.207 nan 8.150 nan 0.000 0.507 293 S N 2.031 117.740 115.700 0.014 0.000 2.617 293 S HA 0.178 4.655 4.470 0.013 0.000 0.259 293 S C 1.426 176.083 174.600 0.094 0.000 1.301 293 S CA 0.150 58.419 58.200 0.115 0.000 0.984 293 S CB 0.492 63.694 63.200 0.004 0.000 0.954 293 S HN 1.579 nan 8.310 nan 0.000 0.572 294 S N 0.427 116.188 115.700 0.101 0.000 2.440 294 S HA -0.136 4.342 4.470 0.013 0.000 0.238 294 S C 1.780 176.402 174.600 0.036 0.000 1.010 294 S CA 1.087 59.330 58.200 0.071 0.000 0.972 294 S CB -1.216 62.034 63.200 0.083 0.000 0.774 294 S HN 1.095 nan 8.310 nan 0.000 0.501 295 S N 0.194 115.906 115.700 0.019 0.000 2.527 295 S HA 0.452 4.929 4.470 0.013 0.000 0.222 295 S C 1.667 176.258 174.600 -0.015 0.000 0.985 295 S CA 0.499 58.693 58.200 -0.009 0.000 0.921 295 S CB -0.454 62.728 63.200 -0.029 0.000 0.772 295 S HN 1.434 nan 8.310 nan 0.000 0.529 296 G N 1.080 109.875 108.800 -0.008 0.000 2.176 296 G HA2 -0.275 3.693 3.960 0.013 0.000 0.232 296 G HA3 -0.275 3.693 3.960 0.013 0.000 0.232 296 G C -0.035 174.843 174.900 -0.037 0.000 0.986 296 G CA 0.155 45.247 45.100 -0.014 0.000 0.643 296 G HN 0.723 nan 8.290 nan 0.000 0.522 297 K N 1.491 121.857 120.400 -0.057 0.000 2.298 297 K HA 0.473 4.801 4.320 0.013 0.000 0.280 297 K C 0.184 176.704 176.600 -0.133 0.000 1.032 297 K CA 0.018 56.252 56.287 -0.087 0.000 0.958 297 K CB 0.295 32.738 32.500 -0.096 0.000 0.978 297 K HN 0.050 nan 8.250 nan 0.000 0.472 298 T N 3.134 117.606 114.554 -0.137 0.000 2.834 298 T HA 0.107 4.465 4.350 0.013 0.000 0.298 298 T C -0.417 174.120 174.700 -0.272 0.000 0.966 298 T CA -0.461 61.526 62.100 -0.188 0.000 1.141 298 T CB 0.651 69.444 68.868 -0.125 0.000 0.905 298 T HN 0.278 nan 8.240 nan 0.000 0.535 299 V N 3.814 123.443 119.914 -0.474 0.000 2.318 299 V HA 0.511 4.639 4.120 0.013 0.000 0.271 299 V C 0.670 176.548 176.094 -0.359 0.000 1.030 299 V CA -1.057 60.934 62.300 -0.515 0.000 0.844 299 V CB 0.462 31.731 31.823 -0.922 0.000 1.015 299 V HN 1.078 nan 8.190 nan 0.000 0.460 300 A N 4.105 126.808 122.820 -0.195 0.000 2.371 300 A HA 0.666 4.994 4.320 0.013 0.000 0.257 300 A C 1.583 179.131 177.584 -0.061 0.000 1.089 300 A CA 0.321 52.295 52.037 -0.105 0.000 0.794 300 A CB 0.699 19.653 19.000 -0.076 0.000 1.029 300 A HN 1.183 nan 8.150 nan 0.000 0.488 301 A N 1.492 124.304 122.820 -0.013 0.000 1.948 301 A HA 0.045 4.373 4.320 0.013 0.000 0.220 301 A C 2.054 179.642 177.584 0.005 0.000 1.177 301 A CA 2.467 54.516 52.037 0.020 0.000 0.636 301 A CB -1.114 17.906 19.000 0.033 0.000 0.815 301 A HN 1.327 nan 8.150 nan 0.000 0.449 302 E N 0.045 120.240 120.200 -0.009 0.000 2.265 302 E HA -0.206 4.151 4.350 0.013 0.000 0.196 302 E C 1.409 177.996 176.600 -0.021 0.000 0.996 302 E CA 1.434 57.826 56.400 -0.012 0.000 0.832 302 E CB -0.776 28.915 29.700 -0.016 0.000 0.756 302 E HN 0.682 nan 8.360 nan 0.000 0.491 303 D N -0.659 119.719 120.400 -0.037 0.000 2.317 303 D HA 0.049 4.697 4.640 0.013 0.000 0.211 303 D C 0.905 177.180 176.300 -0.043 0.000 0.966 303 D CA 1.248 55.217 54.000 -0.053 0.000 0.876 303 D CB 0.456 41.203 40.800 -0.088 0.000 0.927 303 D HN 0.543 nan 8.370 nan 0.000 0.519 304 V N -2.721 117.183 119.914 -0.016 0.000 3.040 304 V HA 0.410 4.537 4.120 0.013 0.000 0.312 304 V C 0.193 176.302 176.094 0.025 0.000 1.115 304 V CA -0.818 61.485 62.300 0.005 0.000 0.998 304 V CB 2.655 34.499 31.823 0.035 0.000 1.042 304 V HN -0.320 nan 8.190 nan 0.000 0.433 305 D N 1.278 121.700 120.400 0.038 0.000 2.301 305 D HA 0.258 4.905 4.640 0.013 0.000 0.206 305 D C 0.458 176.785 176.300 0.044 0.000 0.979 305 D CA 1.624 55.645 54.000 0.035 0.000 0.874 305 D CB 0.935 41.754 40.800 0.032 0.000 0.968 305 D HN 0.737 nan 8.370 nan 0.000 0.510 306 L N -3.159 118.109 121.223 0.075 0.000 2.999 306 L HA 0.455 4.802 4.340 0.013 0.000 0.274 306 L C -1.949 174.988 176.870 0.112 0.000 1.044 306 L CA -1.100 53.781 54.840 0.068 0.000 0.943 306 L CB 1.611 43.684 42.059 0.024 0.000 1.522 306 L HN -0.347 nan 8.230 nan 0.000 0.400 307 L N 1.616 122.884 121.223 0.075 0.000 2.329 307 L HA 0.851 5.199 4.340 0.013 0.000 0.279 307 L C -0.937 175.926 176.870 -0.011 0.000 1.014 307 L CA -1.057 53.820 54.840 0.062 0.000 0.814 307 L CB 1.967 44.031 42.059 0.008 0.000 1.257 307 L HN 0.404 nan 8.230 nan 0.000 0.424 308 V N 2.523 122.422 119.914 -0.025 0.000 2.623 308 V HA 0.534 4.661 4.120 0.013 0.000 0.304 308 V C -0.564 175.374 176.094 -0.259 0.000 1.054 308 V CA -0.705 61.485 62.300 -0.184 0.000 0.882 308 V CB 2.104 33.736 31.823 -0.318 0.000 1.002 308 V HN 0.620 nan 8.190 nan 0.000 0.424 309 R N 2.456 122.600 120.500 -0.594 0.000 2.562 309 R HA 0.907 5.255 4.340 0.013 0.000 0.298 309 R C -0.451 175.456 176.300 -0.655 0.000 0.961 309 R CA -0.138 55.529 56.100 -0.720 0.000 0.881 309 R CB 1.971 31.499 30.300 -1.287 0.000 1.159 309 R HN 1.002 nan 8.270 nan 0.000 0.450 310 A N 2.847 125.436 122.820 -0.385 0.000 2.454 310 A HA 0.749 5.076 4.320 0.013 0.000 0.302 310 A C -1.502 175.946 177.584 -0.228 0.000 1.079 310 A CA -0.614 51.241 52.037 -0.303 0.000 0.731 310 A CB 1.080 19.910 19.000 -0.283 0.000 1.299 310 A HN 0.464 nan 8.150 nan 0.000 0.413 311 L N 0.668 121.756 121.223 -0.226 0.000 2.334 311 L HA 0.738 5.086 4.340 0.013 0.000 0.275 311 L C 0.532 177.349 176.870 -0.089 0.000 1.036 311 L CA 0.053 54.791 54.840 -0.170 0.000 0.807 311 L CB 1.954 43.862 42.059 -0.253 0.000 1.231 311 L HN 0.623 nan 8.230 nan 0.000 0.438 312 S N 3.362 119.061 115.700 -0.001 0.000 2.672 312 S HA 0.586 5.063 4.470 0.013 0.000 0.291 312 S C -0.119 174.523 174.600 0.069 0.000 1.145 312 S CA -0.468 57.766 58.200 0.056 0.000 1.013 312 S CB 0.480 63.776 63.200 0.159 0.000 1.017 312 S HN 0.584 nan 8.310 nan 0.000 0.487 313 M N 2.839 122.479 119.600 0.067 0.000 2.461 313 M HA -0.184 4.304 4.480 0.013 0.000 0.203 313 M C 1.002 177.323 176.300 0.036 0.000 0.428 313 M CA 1.406 56.744 55.300 0.062 0.000 0.509 313 M CB -2.749 29.896 32.600 0.076 0.000 1.851 313 M HN 1.501 nan 8.290 nan 0.000 0.834 314 G N -1.234 107.578 108.800 0.018 0.000 2.175 314 G HA2 -0.238 3.730 3.960 0.013 0.000 0.244 314 G HA3 -0.238 3.730 3.960 0.013 0.000 0.244 314 G C 0.155 175.054 174.900 -0.002 0.000 0.982 314 G CA 0.502 45.610 45.100 0.015 0.000 0.641 314 G HN 0.414 nan 8.290 nan 0.000 0.527 315 K N -0.394 119.996 120.400 -0.016 0.000 2.385 315 K HA 0.600 4.927 4.320 0.013 0.000 0.248 315 K C -0.374 176.188 176.600 -0.064 0.000 0.955 315 K CA -1.208 55.060 56.287 -0.032 0.000 0.816 315 K CB 2.408 34.904 32.500 -0.005 0.000 1.250 315 K HN 0.248 nan 8.250 nan 0.000 0.434 316 L N 3.396 124.561 121.223 -0.096 0.000 2.584 316 L HA -0.010 4.338 4.340 0.013 0.000 0.272 316 L C 0.587 177.447 176.870 -0.018 0.000 1.195 316 L CA 0.526 55.306 54.840 -0.100 0.000 0.920 316 L CB -0.171 41.824 42.059 -0.106 0.000 1.173 316 L HN 0.446 nan 8.230 nan 0.000 0.489 317 H N 4.916 123.926 119.070 -0.100 0.000 2.790 317 H HA 0.011 4.574 4.556 0.013 0.000 0.358 317 H C 0.928 176.225 175.328 -0.052 0.000 1.103 317 H CA 0.587 56.600 56.048 -0.058 0.000 1.426 317 H CB 0.765 30.456 29.762 -0.119 0.000 1.424 317 H HN 0.887 nan 8.280 nan 0.000 0.599 318 H N 2.662 121.484 119.070 -0.413 0.000 2.495 318 H HA 0.071 4.635 4.556 0.013 0.000 0.287 318 H C 0.128 175.446 175.328 -0.015 0.000 1.033 318 H CA 0.921 56.855 56.048 -0.191 0.000 1.307 318 H CB 0.287 29.908 29.762 -0.235 0.000 1.401 318 H HN 0.530 nan 8.280 nan 0.000 0.555 319 A N 0.606 123.166 122.820 -0.434 0.000 2.497 319 A HA 0.574 4.902 4.320 0.013 0.000 0.186 319 A C -0.669 176.718 177.584 -0.328 0.000 1.242 319 A CA -0.038 51.760 52.037 -0.399 0.000 1.625 319 A CB 0.779 19.405 19.000 -0.624 0.000 2.054 319 A HN 0.240 nan 8.150 nan 0.000 0.753 320 M N 0.258 119.554 119.600 -0.506 0.000 2.324 320 M HA 0.703 5.190 4.480 0.013 0.000 0.288 320 M C -1.698 174.284 176.300 -0.530 0.000 1.097 320 M CA -0.740 54.303 55.300 -0.429 0.000 0.928 320 M CB 1.294 33.836 32.600 -0.096 0.000 1.648 320 M HN 0.531 nan 8.290 nan 0.000 0.460 321 M N 3.194 122.349 119.600 -0.741 0.000 2.251 321 M HA 0.268 4.756 4.480 0.013 0.000 0.343 321 M C 1.497 177.658 176.300 -0.232 0.000 1.245 321 M CA 0.867 55.889 55.300 -0.463 0.000 1.061 321 M CB 0.087 32.448 32.600 -0.397 0.000 1.723 321 M HN 0.877 nan 8.290 nan 0.000 0.449 322 G N 1.033 109.750 108.800 -0.138 0.000 2.442 322 G HA2 -0.227 3.740 3.960 0.013 0.000 0.219 322 G HA3 -0.227 3.740 3.960 0.013 0.000 0.219 322 G C 1.468 176.247 174.900 -0.202 0.000 1.141 322 G CA 1.315 46.365 45.100 -0.083 0.000 0.763 322 G HN 0.825 nan 8.290 nan 0.000 0.554 323 T N -0.659 113.771 114.554 -0.207 0.000 2.821 323 T HA 0.199 4.557 4.350 0.013 0.000 0.267 323 T C 2.559 177.102 174.700 -0.261 0.000 1.046 323 T CA 1.584 63.518 62.100 -0.277 0.000 1.139 323 T CB -0.338 68.417 68.868 -0.189 0.000 0.871 323 T HN 0.327 nan 8.240 nan 0.000 0.454 324 A N 1.742 124.423 122.820 -0.230 0.000 1.969 324 A HA 0.400 4.728 4.320 0.013 0.000 0.218 324 A C 2.780 180.261 177.584 -0.172 0.000 1.169 324 A CA 1.587 53.494 52.037 -0.215 0.000 0.635 324 A CB -1.275 17.569 19.000 -0.261 0.000 0.810 324 A HN 0.721 nan 8.150 nan 0.000 0.445 325 A N -0.372 122.363 122.820 -0.142 0.000 1.902 325 A HA -0.013 4.315 4.320 0.013 0.000 0.217 325 A C 2.206 179.738 177.584 -0.086 0.000 1.181 325 A CA 1.760 53.783 52.037 -0.024 0.000 0.623 325 A CB -0.937 18.150 19.000 0.144 0.000 0.818 325 A HN 0.379 nan 8.150 nan 0.000 0.443 326 V N -0.034 119.738 119.914 -0.238 0.000 2.287 326 V HA -0.298 3.829 4.120 0.013 0.000 0.248 326 V C 3.068 179.070 176.094 -0.153 0.000 1.053 326 V CA 2.089 64.221 62.300 -0.281 0.000 1.027 326 V CB -1.340 30.155 31.823 -0.548 0.000 0.646 326 V HN 0.625 nan 8.190 nan 0.000 0.447 327 A N -0.213 122.536 122.820 -0.118 0.000 1.908 327 A HA -0.190 4.138 4.320 0.013 0.000 0.218 327 A C 2.181 179.791 177.584 0.044 0.000 1.181 327 A CA 2.057 54.096 52.037 0.003 0.000 0.627 327 A CB -0.559 18.474 19.000 0.054 0.000 0.818 327 A HN 0.526 nan 8.150 nan 0.000 0.445 328 I N -0.426 120.132 120.570 -0.020 0.000 2.142 328 I HA -0.196 3.982 4.170 0.013 0.000 0.240 328 I C 2.763 178.765 176.117 -0.191 0.000 1.078 328 I CA 1.230 62.383 61.300 -0.245 0.000 1.343 328 I CB -0.723 36.991 38.000 -0.476 0.000 1.046 328 I HN 0.384 nan 8.210 nan 0.000 0.405 329 G N 0.092 108.843 108.800 -0.081 0.000 2.440 329 G HA2 -0.236 3.732 3.960 0.013 0.000 0.218 329 G HA3 -0.236 3.732 3.960 0.013 0.000 0.218 329 G C 1.663 176.527 174.900 -0.059 0.000 1.154 329 G CA 1.532 46.614 45.100 -0.030 0.000 0.767 329 G HN 0.305 nan 8.290 nan 0.000 0.552 330 T N 1.609 116.122 114.554 -0.069 0.000 2.737 330 T HA 0.056 4.413 4.350 0.013 0.000 0.265 330 T C 2.828 177.479 174.700 -0.081 0.000 1.038 330 T CA 1.500 63.561 62.100 -0.065 0.000 1.144 330 T CB -0.389 68.435 68.868 -0.075 0.000 0.866 330 T HN 0.368 nan 8.240 nan 0.000 0.434 331 A N 1.501 124.257 122.820 -0.106 0.000 1.933 331 A HA 0.177 4.505 4.320 0.013 0.000 0.218 331 A C 2.630 180.124 177.584 -0.150 0.000 1.175 331 A CA 1.745 53.720 52.037 -0.104 0.000 0.628 331 A CB -1.067 17.796 19.000 -0.229 0.000 0.814 331 A HN 0.502 nan 8.150 nan 0.000 0.444 332 A N -0.318 122.392 122.820 -0.183 0.000 2.019 332 A HA 0.185 4.512 4.320 0.013 0.000 0.219 332 A C 2.318 179.809 177.584 -0.156 0.000 1.164 332 A CA 1.843 53.783 52.037 -0.162 0.000 0.644 332 A CB -0.713 18.212 19.000 -0.125 0.000 0.805 332 A HN 1.051 nan 8.150 nan 0.000 0.449 333 A N -0.851 121.878 122.820 -0.152 0.000 2.119 333 A HA 0.283 4.611 4.320 0.013 0.000 0.216 333 A C 0.680 178.027 177.584 -0.395 0.000 1.152 333 A CA 0.318 52.237 52.037 -0.196 0.000 0.708 333 A CB -0.116 18.817 19.000 -0.111 0.000 0.805 333 A HN 0.325 nan 8.150 nan 0.000 0.460 334 I N 1.018 121.375 120.570 -0.354 0.000 2.291 334 I HA 0.272 4.450 4.170 0.013 0.000 0.290 334 I C -2.834 173.017 176.117 -0.443 0.000 1.050 334 I CA -3.230 57.741 61.300 -0.548 0.000 1.245 334 I CB 0.272 38.181 38.000 -0.151 0.000 1.405 334 I HN -0.093 nan 8.210 nan 0.000 0.478 335 P HA 0.164 nan 4.420 nan 0.000 0.263 335 P C 0.994 178.192 177.300 -0.169 0.000 1.195 335 P CA 0.780 63.718 63.100 -0.270 0.000 0.762 335 P CB 0.644 32.233 31.700 -0.184 0.000 0.799 336 G N 1.599 110.325 108.800 -0.124 0.000 2.213 336 G HA2 -0.215 3.753 3.960 0.013 0.000 0.226 336 G HA3 -0.215 3.753 3.960 0.013 0.000 0.226 336 G C 0.393 175.228 174.900 -0.108 0.000 0.992 336 G CA 0.171 45.213 45.100 -0.097 0.000 0.632 336 G HN 0.774 nan 8.290 nan 0.000 0.511 337 T N -0.503 113.978 114.554 -0.122 0.000 2.813 337 T HA 0.588 4.946 4.350 0.013 0.000 0.297 337 T C 1.825 176.478 174.700 -0.079 0.000 1.036 337 T CA 0.056 62.104 62.100 -0.087 0.000 1.044 337 T CB 1.142 69.988 68.868 -0.037 0.000 0.993 337 T HN 0.286 nan 8.240 nan 0.000 0.535 338 L N 1.392 122.587 121.223 -0.047 0.000 2.131 338 L HA -0.093 4.255 4.340 0.013 0.000 0.210 338 L C 2.789 179.590 176.870 -0.114 0.000 1.092 338 L CA 0.783 55.599 54.840 -0.040 0.000 0.759 338 L CB -0.715 41.365 42.059 0.036 0.000 0.903 338 L HN 0.612 nan 8.230 nan 0.000 0.435 339 V N -0.040 119.730 119.914 -0.240 0.000 2.307 339 V HA -0.282 3.846 4.120 0.013 0.000 0.245 339 V C 2.358 178.329 176.094 -0.205 0.000 1.045 339 V CA 2.032 64.127 62.300 -0.341 0.000 1.024 339 V CB -0.785 30.663 31.823 -0.626 0.000 0.651 339 V HN 0.581 nan 8.190 nan 0.000 0.449 340 N N 0.507 119.103 118.700 -0.174 0.000 2.104 340 N HA -0.184 4.564 4.740 0.013 0.000 0.190 340 N C 1.864 177.318 175.510 -0.093 0.000 1.024 340 N CA 1.761 54.731 53.050 -0.133 0.000 0.853 340 N CB -0.098 38.302 38.487 -0.144 0.000 1.008 340 N HN 0.457 nan 8.380 nan 0.000 0.424 341 L N 0.603 121.779 121.223 -0.079 0.000 2.109 341 L HA -0.039 4.309 4.340 0.013 0.000 0.207 341 L C 2.709 179.559 176.870 -0.035 0.000 1.086 341 L CA 0.939 55.750 54.840 -0.048 0.000 0.760 341 L CB -0.467 41.571 42.059 -0.035 0.000 0.910 341 L HN 0.161 nan 8.230 nan 0.000 0.437 342 A N 0.207 123.001 122.820 -0.043 0.000 1.972 342 A HA -0.097 4.230 4.320 0.013 0.000 0.219 342 A C 2.231 179.803 177.584 -0.020 0.000 1.169 342 A CA 1.593 53.615 52.037 -0.024 0.000 0.635 342 A CB -0.500 18.480 19.000 -0.033 0.000 0.810 342 A HN 0.377 nan 8.150 nan 0.000 0.446 343 A N -1.833 120.964 122.820 -0.038 0.000 2.302 343 A HA 0.441 4.768 4.320 0.013 0.000 0.219 343 A C 1.612 179.184 177.584 -0.020 0.000 1.243 343 A CA 1.048 53.070 52.037 -0.024 0.000 0.856 343 A CB -0.987 17.992 19.000 -0.035 0.000 0.893 343 A HN 1.839 nan 8.150 nan 0.000 0.491 344 G N -2.341 106.447 108.800 -0.020 0.000 2.175 344 G HA2 0.234 4.201 3.960 0.013 0.000 0.244 344 G HA3 0.234 4.201 3.960 0.013 0.000 0.244 344 G C 1.367 176.254 174.900 -0.020 0.000 0.982 344 G CA 0.358 45.450 45.100 -0.014 0.000 0.641 344 G HN 2.402 nan 8.290 nan 0.000 0.527 345 G N -1.244 107.535 108.800 -0.035 0.000 2.828 345 G HA2 0.479 4.447 3.960 0.013 0.000 0.463 345 G HA3 0.479 4.447 3.960 0.013 0.000 0.463 345 G C 1.237 176.113 174.900 -0.039 0.000 1.394 345 G CA 1.038 46.113 45.100 -0.041 0.000 0.862 345 G HN 2.707 nan 8.290 nan 0.000 0.540 346 G N -1.065 107.710 108.800 -0.041 0.000 2.760 346 G HA2 0.226 4.194 3.960 0.013 0.000 0.246 346 G HA3 0.226 4.194 3.960 0.013 0.000 0.246 346 G C -0.149 174.715 174.900 -0.061 0.000 1.359 346 G CA 0.502 45.584 45.100 -0.029 0.000 0.861 346 G HN 1.449 nan 8.290 nan 0.000 0.541 347 E N 0.537 120.717 120.200 -0.033 0.000 2.338 347 E HA 0.473 4.831 4.350 0.013 0.000 0.272 347 E C -0.033 176.540 176.600 -0.044 0.000 1.029 347 E CA 0.145 56.513 56.400 -0.053 0.000 0.872 347 E CB 0.850 30.570 29.700 0.033 0.000 1.015 347 E HN 0.448 nan 8.360 nan 0.000 0.417 348 K N 2.169 122.527 120.400 -0.070 0.000 2.565 348 K HA 0.159 4.487 4.320 0.013 0.000 0.249 348 K C -0.177 176.405 176.600 -0.030 0.000 0.958 348 K CA -0.316 55.945 56.287 -0.044 0.000 0.806 348 K CB 1.790 34.255 32.500 -0.058 0.000 1.194 348 K HN 0.418 nan 8.250 nan 0.000 0.434 349 E N 0.890 121.091 120.200 0.000 0.000 2.400 349 E HA 0.125 4.483 4.350 0.013 0.000 0.195 349 E C -0.056 176.556 176.600 0.021 0.000 1.012 349 E CA -0.015 56.395 56.400 0.018 0.000 0.875 349 E CB 0.820 30.540 29.700 0.032 0.000 0.859 349 E HN 0.541 nan 8.360 nan 0.000 0.498 350 A N 0.646 123.476 122.820 0.016 0.000 2.608 350 A HA 0.550 4.877 4.320 0.013 0.000 0.292 350 A C -1.205 176.395 177.584 0.027 0.000 1.066 350 A CA -0.761 51.293 52.037 0.028 0.000 0.676 350 A CB 1.522 20.542 19.000 0.034 0.000 1.277 350 A HN 0.035 nan 8.150 nan 0.000 0.413 351 V N -1.431 118.513 119.914 0.051 0.000 2.841 351 V HA 0.851 4.978 4.120 0.013 0.000 0.310 351 V C -0.464 175.683 176.094 0.089 0.000 1.090 351 V CA -0.896 61.444 62.300 0.068 0.000 0.930 351 V CB 1.738 33.610 31.823 0.081 0.000 1.014 351 V HN 1.119 nan 8.190 nan 0.000 0.425 352 R N 3.044 123.574 120.500 0.050 0.000 2.295 352 R HA 0.704 5.052 4.340 0.013 0.000 0.324 352 R C -1.217 175.107 176.300 0.040 0.000 0.968 352 R CA -0.518 55.568 56.100 -0.023 0.000 0.837 352 R CB 1.255 31.520 30.300 -0.059 0.000 1.133 352 R HN 0.867 nan 8.270 nan 0.000 0.450 353 F N 0.947 120.897 119.950 -0.000 0.000 2.507 353 F HA 0.735 5.269 4.527 0.012 0.000 0.327 353 F C 0.071 175.867 175.800 -0.006 0.000 1.068 353 F CA -1.362 56.638 58.000 0.000 0.000 0.965 353 F CB 1.283 40.283 39.000 -0.001 0.000 1.192 353 F HN 0.465 nan 8.300 nan 0.000 0.476 354 G N 0.993 109.911 108.800 0.197 0.000 2.319 354 G HA2 0.515 4.483 3.960 0.013 0.000 0.308 354 G HA3 0.515 4.483 3.960 0.013 0.000 0.308 354 G C -1.297 173.727 174.900 0.208 0.000 1.117 354 G CA -0.468 44.711 45.100 0.131 0.000 0.903 354 G HN 1.040 nan 8.290 nan 0.000 0.436 355 H N 0.814 120.009 119.070 0.209 0.000 2.771 355 H HA 0.607 5.170 4.556 0.013 0.000 0.344 355 H C -2.175 173.214 175.328 0.102 0.000 1.260 355 H CA -2.508 53.615 56.048 0.124 0.000 1.276 355 H CB 0.719 30.576 29.762 0.159 0.000 1.881 355 H HN 0.147 nan 8.280 nan 0.000 0.615 356 P HA -0.113 nan 4.420 nan 0.000 0.218 356 P C 0.677 178.122 177.300 0.243 0.000 1.146 356 P CA 1.804 65.008 63.100 0.174 0.000 0.813 356 P CB 0.175 31.936 31.700 0.102 0.000 0.778 357 S N -2.140 113.780 115.700 0.367 0.000 2.556 357 S HA 0.433 4.911 4.470 0.013 0.000 0.216 357 S C 1.014 175.640 174.600 0.043 0.000 0.970 357 S CA 0.533 58.874 58.200 0.235 0.000 0.912 357 S CB 0.188 63.559 63.200 0.285 0.000 0.790 357 S HN 0.368 nan 8.310 nan 0.000 0.504 358 G N 1.128 109.791 108.800 -0.228 0.000 2.233 358 G HA2 0.099 4.066 3.960 0.013 0.000 0.162 358 G HA3 0.099 4.066 3.960 0.013 0.000 0.162 358 G C -0.490 173.988 174.900 -0.703 0.000 1.327 358 G CA -0.218 44.667 45.100 -0.358 0.000 1.187 358 G HN 0.540 nan 8.290 nan 0.000 0.479 359 T N -1.779 112.458 114.554 -0.529 0.000 2.924 359 T HA 0.790 5.148 4.350 0.013 0.000 0.291 359 T C -1.267 173.208 174.700 -0.376 0.000 1.045 359 T CA -0.467 61.338 62.100 -0.491 0.000 1.015 359 T CB 2.120 70.813 68.868 -0.292 0.000 1.103 359 T HN 1.858 nan 8.240 nan 0.000 0.496 360 L N 0.873 121.763 121.223 -0.555 0.000 2.464 360 L HA 0.661 5.008 4.340 0.013 0.000 0.266 360 L C -0.644 175.916 176.870 -0.517 0.000 0.965 360 L CA -0.760 53.794 54.840 -0.475 0.000 0.833 360 L CB 2.168 43.944 42.059 -0.470 0.000 1.296 360 L HN 0.962 nan 8.230 nan 0.000 0.405 361 R N 3.420 123.804 120.500 -0.193 0.000 2.346 361 R HA 0.824 5.171 4.340 0.013 0.000 0.311 361 R C -1.790 174.527 176.300 0.028 0.000 0.983 361 R CA -0.511 55.547 56.100 -0.070 0.000 0.880 361 R CB 1.769 32.057 30.300 -0.019 0.000 1.100 361 R HN 0.599 nan 8.270 nan 0.000 0.453 362 V N 3.572 123.538 119.914 0.088 0.000 2.709 362 V HA 0.769 4.896 4.120 0.013 0.000 0.308 362 V C -0.722 175.424 176.094 0.087 0.000 1.062 362 V CA -0.360 62.009 62.300 0.114 0.000 0.901 362 V CB 1.941 33.863 31.823 0.165 0.000 1.003 362 V HN 0.918 nan 8.190 nan 0.000 0.425 363 G N 4.028 112.877 108.800 0.081 0.000 2.388 363 G HA2 0.812 4.780 3.960 0.013 0.000 0.330 363 G HA3 0.812 4.780 3.960 0.013 0.000 0.330 363 G C -0.482 174.457 174.900 0.065 0.000 1.142 363 G CA -0.225 44.914 45.100 0.065 0.000 0.908 363 G HN 1.758 nan 8.290 nan 0.000 0.473 364 A N 2.046 124.895 122.820 0.048 0.000 2.893 364 A HA 0.431 4.759 4.320 0.013 0.000 0.298 364 A C -0.255 177.354 177.584 0.042 0.000 1.227 364 A CA -0.523 51.542 52.037 0.046 0.000 0.845 364 A CB 0.330 19.345 19.000 0.025 0.000 1.430 364 A HN 0.679 nan 8.150 nan 0.000 0.493 365 Q N 1.397 121.233 119.800 0.059 0.000 2.289 365 Q HA 0.498 4.846 4.340 0.013 0.000 0.273 365 Q C 0.112 176.174 176.000 0.102 0.000 1.029 365 Q CA 0.399 56.245 55.803 0.072 0.000 0.896 365 Q CB 0.791 29.575 28.738 0.076 0.000 1.182 365 Q HN 0.959 nan 8.270 nan 0.000 0.385 366 A N 3.861 126.760 122.820 0.132 0.000 2.325 366 A HA 0.648 4.976 4.320 0.013 0.000 0.333 366 A C -1.065 176.767 177.584 0.413 0.000 1.155 366 A CA -0.621 51.568 52.037 0.253 0.000 0.814 366 A CB 1.555 20.675 19.000 0.201 0.000 1.206 366 A HN 0.556 nan 8.150 nan 0.000 0.482 367 V N 2.112 122.258 119.914 0.388 0.000 2.540 367 V HA 0.391 4.518 4.120 0.013 0.000 0.302 367 V C -0.116 175.982 176.094 0.007 0.000 1.035 367 V CA -0.504 61.928 62.300 0.219 0.000 0.873 367 V CB 1.541 33.425 31.823 0.102 0.000 0.992 367 V HN 0.984 nan 8.190 nan 0.000 0.428 368 Q N 2.329 121.870 119.800 -0.433 0.000 2.278 368 Q HA 0.546 4.893 4.340 0.013 0.000 0.257 368 Q C -0.934 174.811 176.000 -0.425 0.000 0.928 368 Q CA -0.130 55.145 55.803 -0.881 0.000 0.932 368 Q CB 1.606 29.305 28.738 -1.732 0.000 1.221 368 Q HN 0.719 nan 8.270 nan 0.000 0.434 369 E N 2.480 122.492 120.200 -0.312 0.000 2.278 369 E HA 0.379 4.736 4.350 0.013 0.000 0.272 369 E C -0.702 175.807 176.600 -0.152 0.000 0.890 369 E CA 0.446 56.737 56.400 -0.181 0.000 0.770 369 E CB 1.055 30.693 29.700 -0.102 0.000 1.212 369 E HN 1.056 nan 8.360 nan 0.000 0.415 370 N N 1.718 120.341 118.700 -0.128 0.000 2.738 370 N HA -0.183 4.565 4.740 0.013 0.000 0.249 370 N C 1.400 176.849 175.510 -0.101 0.000 1.047 370 N CA 1.588 54.584 53.050 -0.091 0.000 0.707 370 N CB -2.293 36.161 38.487 -0.056 0.000 0.937 370 N HN 2.266 nan 8.380 nan 0.000 0.545 371 G N -3.981 104.727 108.800 -0.154 0.000 2.168 371 G HA2 0.346 4.313 3.960 0.013 0.000 0.263 371 G HA3 0.346 4.313 3.960 0.013 0.000 0.263 371 G C 0.136 174.947 174.900 -0.148 0.000 0.977 371 G CA 1.844 46.859 45.100 -0.141 0.000 0.659 371 G HN 2.490 nan 8.290 nan 0.000 0.533 372 E N -0.722 119.365 120.200 -0.187 0.000 2.199 372 E HA 0.603 4.961 4.350 0.013 0.000 0.269 372 E C -0.586 175.912 176.600 -0.170 0.000 0.899 372 E CA -0.874 55.475 56.400 -0.085 0.000 0.772 372 E CB 0.781 30.482 29.700 0.001 0.000 1.155 372 E HN 0.628 nan 8.360 nan 0.000 0.408 373 W N 1.671 123.018 121.300 0.078 0.000 2.390 373 W HA 0.519 5.187 4.660 0.013 0.000 0.312 373 W C 0.690 177.256 176.519 0.077 0.000 1.123 373 W CA -0.123 57.270 57.345 0.079 0.000 1.202 373 W CB 2.159 31.680 29.460 0.101 0.000 1.251 373 W HN 0.715 nan 8.180 nan 0.000 0.511 374 T N -0.744 113.978 114.554 0.280 0.000 2.908 374 T HA 0.770 5.127 4.350 0.013 0.000 0.290 374 T C -1.255 173.552 174.700 0.177 0.000 1.034 374 T CA -0.951 61.259 62.100 0.183 0.000 1.010 374 T CB 1.701 70.636 68.868 0.112 0.000 1.068 374 T HN 0.120 nan 8.240 nan 0.000 0.481 375 V N 3.480 123.468 119.914 0.124 0.000 2.409 375 V HA 0.343 4.470 4.120 0.013 0.000 0.290 375 V C 1.166 177.312 176.094 0.087 0.000 1.017 375 V CA -0.765 61.597 62.300 0.103 0.000 0.841 375 V CB 1.032 32.899 31.823 0.073 0.000 1.003 375 V HN 0.973 nan 8.190 nan 0.000 0.426 376 I N 3.439 124.062 120.570 0.088 0.000 2.252 376 I HA -0.075 4.103 4.170 0.013 0.000 0.245 376 I C 1.034 177.204 176.117 0.089 0.000 1.102 376 I CA 1.407 62.756 61.300 0.082 0.000 1.385 376 I CB 0.091 38.137 38.000 0.075 0.000 1.064 376 I HN 0.692 nan 8.210 nan 0.000 0.414 377 K N 0.125 120.581 120.400 0.094 0.000 2.568 377 K HA 0.727 5.055 4.320 0.013 0.000 0.273 377 K C -1.480 175.191 176.600 0.119 0.000 0.951 377 K CA -0.914 55.442 56.287 0.115 0.000 0.854 377 K CB 1.921 34.489 32.500 0.113 0.000 1.424 377 K HN -0.143 nan 8.250 nan 0.000 0.427 378 A N 2.820 125.737 122.820 0.161 0.000 2.330 378 A HA 0.772 5.099 4.320 0.013 0.000 0.327 378 A C -0.414 177.319 177.584 0.248 0.000 1.155 378 A CA -1.007 51.121 52.037 0.151 0.000 0.803 378 A CB 0.341 19.386 19.000 0.074 0.000 1.208 378 A HN 0.814 nan 8.150 nan 0.000 0.477 379 I N 0.268 120.952 120.570 0.190 0.000 2.608 379 I HA 0.890 5.067 4.170 0.013 0.000 0.295 379 I C -0.588 175.641 176.117 0.185 0.000 1.049 379 I CA -0.989 60.433 61.300 0.203 0.000 1.063 379 I CB 2.082 40.163 38.000 0.135 0.000 1.248 379 I HN 0.877 nan 8.210 nan 0.000 0.424 380 M N 2.874 122.599 119.600 0.208 0.000 2.682 380 M HA 0.615 5.103 4.480 0.013 0.000 0.272 380 M C -1.721 174.661 176.300 0.137 0.000 1.232 380 M CA -0.532 54.870 55.300 0.170 0.000 0.849 380 M CB 2.258 34.973 32.600 0.191 0.000 1.695 380 M HN 0.494 nan 8.290 nan 0.000 0.481 381 S N 0.974 116.746 115.700 0.120 0.000 2.475 381 S HA 0.821 5.298 4.470 0.013 0.000 0.298 381 S C -0.610 174.087 174.600 0.161 0.000 1.119 381 S CA -0.832 57.395 58.200 0.046 0.000 1.085 381 S CB 1.231 64.359 63.200 -0.120 0.000 1.028 381 S HN 0.580 nan 8.310 nan 0.000 0.489 382 R N 0.950 121.511 120.500 0.102 0.000 3.121 382 R HA 0.756 5.104 4.340 0.013 0.000 0.242 382 R C -0.525 175.871 176.300 0.160 0.000 1.402 382 R CA -0.861 55.350 56.100 0.185 0.000 1.042 382 R CB 0.571 30.948 30.300 0.129 0.000 1.410 382 R HN 0.780 nan 8.270 nan 0.000 0.494 383 S N -1.398 114.396 115.700 0.157 0.000 2.638 383 S HA 0.912 5.389 4.470 0.013 0.000 0.274 383 S C -1.379 173.259 174.600 0.063 0.000 1.157 383 S CA -0.501 57.770 58.200 0.119 0.000 0.826 383 S CB 2.388 65.710 63.200 0.204 0.000 1.139 383 S HN 0.812 nan 8.310 nan 0.000 0.474 384 A N 0.824 123.660 122.820 0.026 0.000 2.594 384 A HA 0.959 5.287 4.320 0.013 0.000 0.295 384 A C -0.964 176.601 177.584 -0.033 0.000 1.071 384 A CA -1.073 50.953 52.037 -0.017 0.000 0.685 384 A CB 1.500 20.466 19.000 -0.056 0.000 1.285 384 A HN 1.381 nan 8.150 nan 0.000 0.405 385 R N 0.175 120.639 120.500 -0.061 0.000 2.663 385 R HA 0.666 5.014 4.340 0.013 0.000 0.267 385 R C -1.726 174.512 176.300 -0.103 0.000 1.038 385 R CA -0.847 55.213 56.100 -0.066 0.000 0.886 385 R CB 1.165 31.449 30.300 -0.027 0.000 1.249 385 R HN 0.403 nan 8.270 nan 0.000 0.463 386 V N 3.698 123.554 119.914 -0.097 0.000 2.572 386 V HA 0.082 4.210 4.120 0.013 0.000 0.291 386 V C 1.176 177.240 176.094 -0.049 0.000 1.039 386 V CA -0.021 62.225 62.300 -0.090 0.000 1.055 386 V CB 0.955 32.731 31.823 -0.079 0.000 0.969 386 V HN 0.689 nan 8.190 nan 0.000 0.482 387 L N 3.716 124.921 121.223 -0.029 0.000 2.362 387 L HA 0.407 4.754 4.340 0.013 0.000 0.204 387 L C 0.592 177.520 176.870 0.097 0.000 1.060 387 L CA 0.693 55.555 54.840 0.036 0.000 0.827 387 L CB 0.193 42.276 42.059 0.039 0.000 1.027 387 L HN 0.559 nan 8.230 nan 0.000 0.474 388 M N 0.159 119.841 119.600 0.137 0.000 2.413 388 M HA 0.300 4.788 4.480 0.013 0.000 0.287 388 M C -1.921 174.426 176.300 0.078 0.000 1.186 388 M CA -0.397 54.969 55.300 0.111 0.000 0.927 388 M CB 2.910 35.592 32.600 0.137 0.000 1.715 388 M HN 0.067 nan 8.290 nan 0.000 0.478 389 E N 2.932 123.148 120.200 0.027 0.000 2.340 389 E HA 0.874 5.231 4.350 0.013 0.000 0.273 389 E C -0.491 176.083 176.600 -0.043 0.000 0.891 389 E CA -0.656 55.733 56.400 -0.018 0.000 0.757 389 E CB 2.706 32.378 29.700 -0.047 0.000 1.231 389 E HN 0.877 nan 8.360 nan 0.000 0.439 390 G N 1.799 110.518 108.800 -0.136 0.000 2.251 390 G HA2 0.091 4.058 3.960 0.013 0.000 0.058 390 G HA3 0.091 4.058 3.960 0.013 0.000 0.058 390 G C -1.550 173.039 174.900 -0.518 0.000 0.922 390 G CA -0.609 44.359 45.100 -0.221 0.000 1.133 390 G HN 0.405 nan 8.290 nan 0.000 0.410 391 F N 1.002 120.987 119.950 0.058 0.000 2.561 391 F HA 0.622 5.162 4.527 0.021 0.000 0.313 391 F C 0.533 176.374 175.800 0.067 0.000 1.126 391 F CA -0.875 57.171 58.000 0.076 0.000 0.918 391 F CB 2.366 41.408 39.000 0.069 0.000 1.199 391 F HN 0.473 nan 8.300 nan 0.000 0.444 392 V N 0.579 120.643 119.914 0.249 0.000 2.743 392 V HA 0.699 4.827 4.120 0.013 0.000 0.301 392 V C -0.300 175.910 176.094 0.194 0.000 1.057 392 V CA -0.888 61.522 62.300 0.182 0.000 1.006 392 V CB 1.544 33.470 31.823 0.173 0.000 1.024 392 V HN 0.809 nan 8.190 nan 0.000 0.473 393 R N 1.814 122.390 120.500 0.128 0.000 2.670 393 R HA 0.851 5.198 4.340 0.013 0.000 0.289 393 R C -1.127 175.220 176.300 0.079 0.000 0.965 393 R CA -0.640 55.520 56.100 0.100 0.000 0.899 393 R CB 2.250 32.591 30.300 0.068 0.000 1.173 393 R HN 0.933 nan 8.270 nan 0.000 0.456 394 V N -0.506 119.451 119.914 0.072 0.000 3.078 394 V HA 0.601 4.729 4.120 0.013 0.000 0.311 394 V C -2.779 173.343 176.094 0.048 0.000 1.138 394 V CA -3.099 59.234 62.300 0.056 0.000 1.007 394 V CB 2.147 34.003 31.823 0.055 0.000 1.045 394 V HN 0.528 nan 8.190 nan 0.000 0.432 395 P HA 0.096 nan 4.420 nan 0.000 0.268 395 P C -0.543 176.786 177.300 0.049 0.000 1.208 395 P CA -0.096 63.035 63.100 0.051 0.000 0.777 395 P CB 0.324 32.059 31.700 0.058 0.000 0.875 396 K N 3.911 124.341 120.400 0.051 0.000 2.466 396 K HA 0.031 4.358 4.320 0.013 0.000 0.278 396 K C -1.774 174.847 176.600 0.036 0.000 1.048 396 K CA -0.856 55.455 56.287 0.040 0.000 1.088 396 K CB -0.582 31.940 32.500 0.037 0.000 0.884 396 K HN 0.328 nan 8.250 nan 0.000 0.478 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.112 63.100 0.019 0.000 0.800 397 P CB 0.000 31.706 31.700 0.010 0.000 0.726