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 2qq9_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVATTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGXXX XXXXXXXTRV DATA SEQUENCE IDAATSMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRXXHI DATA SEQUENCE TLSHNGKDVE LLDDLAHTIR IEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.260 176.300 -0.067 0.000 2.045 3 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 3 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 4 L N 1.776 122.962 121.223 -0.062 0.000 2.056 4 L HA -0.046 4.295 4.340 0.003 0.000 0.207 4 L C 2.623 179.443 176.870 -0.083 0.000 1.078 4 L CA 0.991 55.785 54.840 -0.078 0.000 0.749 4 L CB -0.500 41.520 42.059 -0.065 0.000 0.901 4 L HN 0.016 nan 8.230 nan 0.000 0.433 5 V N 0.583 120.461 119.914 -0.061 0.000 2.261 5 V HA -0.283 3.839 4.120 0.003 0.000 0.246 5 V C 2.867 178.924 176.094 -0.062 0.000 1.047 5 V CA 1.907 64.181 62.300 -0.043 0.000 1.015 5 V CB -0.996 30.818 31.823 -0.015 0.000 0.642 5 V HN 0.468 nan 8.190 nan 0.000 0.446 6 A N 0.860 123.600 122.820 -0.133 0.000 1.940 6 A HA -0.251 4.070 4.320 0.003 0.000 0.219 6 A C 2.517 179.909 177.584 -0.321 0.000 1.176 6 A CA 2.771 54.576 52.037 -0.386 0.000 0.631 6 A CB -1.076 17.633 19.000 -0.486 0.000 0.814 6 A HN 0.679 nan 8.150 nan 0.000 0.446 7 T N -2.758 111.695 114.554 -0.168 0.000 2.643 7 T HA -0.184 4.167 4.350 0.003 0.000 0.264 7 T C 1.855 176.520 174.700 -0.057 0.000 1.045 7 T CA 2.233 64.282 62.100 -0.084 0.000 1.155 7 T CB -1.343 67.450 68.868 -0.126 0.000 0.863 7 T HN 0.326 nan 8.240 nan 0.000 0.420 8 T N 2.172 116.653 114.554 -0.122 0.000 2.635 8 T HA -0.147 4.205 4.350 0.003 0.000 0.267 8 T C 1.944 176.686 174.700 0.070 0.000 1.040 8 T CA 1.903 63.957 62.100 -0.077 0.000 1.156 8 T CB -0.548 68.284 68.868 -0.061 0.000 0.863 8 T HN 0.614 nan 8.240 nan 0.000 0.430 9 E N 0.341 120.592 120.200 0.085 0.000 2.118 9 E HA -0.119 4.232 4.350 0.003 0.000 0.195 9 E C 2.274 179.011 176.600 0.228 0.000 0.992 9 E CA 0.923 57.426 56.400 0.171 0.000 0.804 9 E CB -0.144 29.724 29.700 0.280 0.000 0.741 9 E HN 0.362 nan 8.360 nan 0.000 0.458 10 M N -0.403 119.344 119.600 0.245 0.000 2.156 10 M HA -0.110 4.372 4.480 0.003 0.000 0.264 10 M C 1.998 178.440 176.300 0.236 0.000 1.067 10 M CA 1.397 56.846 55.300 0.249 0.000 1.131 10 M CB -0.811 31.914 32.600 0.208 0.000 1.368 10 M HN 0.134 nan 8.290 nan 0.000 0.416 11 Y N 0.906 121.229 120.300 0.038 0.000 2.128 11 Y HA -0.191 4.360 4.550 0.001 0.000 0.284 11 Y C 2.443 178.372 175.900 0.048 0.000 1.154 11 Y CA 1.340 59.460 58.100 0.034 0.000 1.149 11 Y CB -1.203 37.271 38.460 0.023 0.000 0.976 11 Y HN 0.140 nan 8.280 nan 0.000 0.505 12 L N -0.747 120.613 121.223 0.229 0.000 2.017 12 L HA -0.243 4.099 4.340 0.003 0.000 0.208 12 L C 2.755 179.713 176.870 0.147 0.000 1.073 12 L CA 1.489 56.426 54.840 0.161 0.000 0.745 12 L CB -0.508 41.629 42.059 0.130 0.000 0.894 12 L HN 0.107 nan 8.230 nan 0.000 0.432 13 R N -0.335 120.233 120.500 0.113 0.000 2.096 13 R HA -0.137 4.205 4.340 0.003 0.000 0.235 13 R C 2.189 178.549 176.300 0.100 0.000 1.127 13 R CA 1.926 58.069 56.100 0.072 0.000 0.968 13 R CB -0.324 29.973 30.300 -0.005 0.000 0.861 13 R HN 0.338 nan 8.270 nan 0.000 0.440 14 T N 1.441 116.032 114.554 0.061 0.000 2.708 14 T HA -0.124 4.228 4.350 0.003 0.000 0.266 14 T C 1.924 176.648 174.700 0.040 0.000 1.037 14 T CA 1.587 63.697 62.100 0.017 0.000 1.146 14 T CB -0.179 68.652 68.868 -0.062 0.000 0.865 14 T HN 0.195 nan 8.240 nan 0.000 0.435 15 I N -0.092 120.514 120.570 0.060 0.000 2.163 15 I HA -0.224 3.947 4.170 0.003 0.000 0.243 15 I C 2.237 178.399 176.117 0.075 0.000 1.085 15 I CA 1.574 62.908 61.300 0.057 0.000 1.347 15 I CB -0.464 37.580 38.000 0.073 0.000 1.044 15 I HN 0.196 nan 8.210 nan 0.000 0.408 16 Y N 1.814 122.122 120.300 0.012 0.000 2.081 16 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 16 Y C 2.541 178.444 175.900 0.005 0.000 1.163 16 Y CA 1.975 60.084 58.100 0.014 0.000 1.135 16 Y CB -0.279 38.194 38.460 0.022 0.000 0.970 16 Y HN 0.178 nan 8.280 nan 0.000 0.498 17 E N -0.067 120.266 120.200 0.222 0.000 2.038 17 E HA -0.255 4.097 4.350 0.003 0.000 0.195 17 E C 2.254 178.863 176.600 0.015 0.000 1.000 17 E CA 1.775 58.247 56.400 0.120 0.000 0.803 17 E CB -0.446 29.294 29.700 0.066 0.000 0.750 17 E HN 0.498 nan 8.360 nan 0.000 0.448 18 L N 0.957 122.178 121.223 -0.004 0.000 2.042 18 L HA -0.227 4.115 4.340 0.003 0.000 0.210 18 L C 2.392 179.232 176.870 -0.051 0.000 1.076 18 L CA 1.327 56.150 54.840 -0.029 0.000 0.749 18 L CB -0.468 41.574 42.059 -0.028 0.000 0.893 18 L HN 0.138 nan 8.230 nan 0.000 0.432 19 E N 0.031 120.182 120.200 -0.081 0.000 2.085 19 E HA -0.250 4.101 4.350 0.003 0.000 0.194 19 E C 2.097 178.621 176.600 -0.127 0.000 0.994 19 E CA 1.342 57.671 56.400 -0.119 0.000 0.801 19 E CB -0.098 29.489 29.700 -0.189 0.000 0.743 19 E HN 0.536 nan 8.360 nan 0.000 0.453 20 E N 0.566 120.680 120.200 -0.145 0.000 2.150 20 E HA -0.176 4.175 4.350 0.003 0.000 0.193 20 E C 1.644 178.219 176.600 -0.041 0.000 0.985 20 E CA 0.814 57.157 56.400 -0.095 0.000 0.814 20 E CB 0.023 29.706 29.700 -0.028 0.000 0.752 20 E HN 0.330 nan 8.360 nan 0.000 0.466 21 E N -0.675 119.503 120.200 -0.036 0.000 2.481 21 E HA 0.031 4.382 4.350 0.003 0.000 0.195 21 E C 0.998 177.578 176.600 -0.035 0.000 1.047 21 E CA 0.333 56.716 56.400 -0.028 0.000 0.867 21 E CB 0.483 30.167 29.700 -0.027 0.000 0.858 21 E HN 0.345 nan 8.360 nan 0.000 0.513 22 G N 1.046 109.822 108.800 -0.041 0.000 2.141 22 G HA2 -0.255 3.706 3.960 0.003 0.000 0.242 22 G HA3 -0.255 3.706 3.960 0.003 0.000 0.242 22 G C 0.191 175.070 174.900 -0.035 0.000 0.982 22 G CA 0.092 45.170 45.100 -0.037 0.000 0.662 22 G HN 0.161 nan 8.290 nan 0.000 0.527 23 V N 1.509 121.401 119.914 -0.036 0.000 2.481 23 V HA 0.512 4.633 4.120 0.003 0.000 0.286 23 V C 1.092 177.168 176.094 -0.030 0.000 1.042 23 V CA 0.037 62.317 62.300 -0.032 0.000 0.928 23 V CB 1.606 33.409 31.823 -0.034 0.000 0.986 23 V HN 0.321 nan 8.190 nan 0.000 0.462 24 T N 7.953 122.493 114.554 -0.024 0.000 2.829 24 T HA 0.128 4.479 4.350 0.003 0.000 0.293 24 T C -2.367 172.322 174.700 -0.019 0.000 0.970 24 T CA -0.421 61.668 62.100 -0.019 0.000 1.168 24 T CB 0.494 69.354 68.868 -0.014 0.000 0.911 24 T HN 0.470 nan 8.240 nan 0.000 0.535 25 P HA 0.209 nan 4.420 nan 0.000 0.256 25 P C -0.514 176.781 177.300 -0.009 0.000 1.688 25 P CA -0.015 63.077 63.100 -0.014 0.000 1.162 25 P CB -0.185 31.512 31.700 -0.005 0.000 1.870 26 L N 2.563 123.777 121.223 -0.015 0.000 2.343 26 L HA 0.363 4.704 4.340 0.003 0.000 0.275 26 L C 1.846 178.706 176.870 -0.017 0.000 1.056 26 L CA -0.806 54.027 54.840 -0.011 0.000 0.804 26 L CB 1.259 43.310 42.059 -0.013 0.000 1.203 26 L HN 0.125 nan 8.230 nan 0.000 0.440 27 R N 1.695 122.191 120.500 -0.007 0.000 2.127 27 R HA -0.150 4.192 4.340 0.003 0.000 0.238 27 R C 2.030 178.314 176.300 -0.026 0.000 1.134 27 R CA 1.619 57.714 56.100 -0.009 0.000 0.975 27 R CB -0.287 30.023 30.300 0.016 0.000 0.865 27 R HN 0.842 nan 8.270 nan 0.000 0.447 28 A N 0.493 123.301 122.820 -0.021 0.000 2.014 28 A HA -0.077 4.245 4.320 0.003 0.000 0.218 28 A C 1.948 179.509 177.584 -0.037 0.000 1.163 28 A CA 0.914 52.936 52.037 -0.024 0.000 0.652 28 A CB -0.184 18.806 19.000 -0.016 0.000 0.808 28 A HN 0.171 nan 8.150 nan 0.000 0.449 29 R N -0.543 119.933 120.500 -0.040 0.000 2.090 29 R HA 0.053 4.395 4.340 0.003 0.000 0.228 29 R C 1.835 178.093 176.300 -0.071 0.000 1.110 29 R CA 1.366 57.437 56.100 -0.048 0.000 0.973 29 R CB -0.335 29.941 30.300 -0.040 0.000 0.869 29 R HN 0.568 nan 8.270 nan 0.000 0.440 30 I N 0.278 120.793 120.570 -0.092 0.000 2.233 30 I HA -0.208 3.963 4.170 0.003 0.000 0.243 30 I C 2.588 178.598 176.117 -0.179 0.000 1.093 30 I CA 1.053 62.257 61.300 -0.159 0.000 1.380 30 I CB -0.448 37.424 38.000 -0.214 0.000 1.067 30 I HN 0.157 nan 8.210 nan 0.000 0.413 31 A N 0.626 123.369 122.820 -0.129 0.000 1.873 31 A HA -0.313 4.009 4.320 0.003 0.000 0.218 31 A C 2.316 179.855 177.584 -0.074 0.000 1.193 31 A CA 2.313 54.295 52.037 -0.092 0.000 0.629 31 A CB -0.806 18.167 19.000 -0.045 0.000 0.826 31 A HN 0.504 nan 8.150 nan 0.000 0.447 32 E N -0.882 119.282 120.200 -0.061 0.000 2.051 32 E HA -0.252 4.099 4.350 0.003 0.000 0.192 32 E C 2.294 178.861 176.600 -0.055 0.000 0.991 32 E CA 1.429 57.800 56.400 -0.048 0.000 0.799 32 E CB -0.093 29.582 29.700 -0.041 0.000 0.748 32 E HN 0.512 nan 8.360 nan 0.000 0.449 33 R N 0.195 120.653 120.500 -0.071 0.000 2.081 33 R HA -0.039 4.303 4.340 0.003 0.000 0.235 33 R C 2.144 178.404 176.300 -0.067 0.000 1.131 33 R CA 1.159 57.217 56.100 -0.070 0.000 0.960 33 R CB -0.154 30.099 30.300 -0.078 0.000 0.856 33 R HN 0.225 nan 8.270 nan 0.000 0.436 34 L N 0.820 121.987 121.223 -0.092 0.000 2.599 34 L HA 0.107 4.449 4.340 0.003 0.000 0.230 34 L C -0.108 176.739 176.870 -0.039 0.000 1.141 34 L CA 0.346 55.142 54.840 -0.075 0.000 0.877 34 L CB -0.321 41.651 42.059 -0.144 0.000 1.009 34 L HN 0.308 nan 8.230 nan 0.000 0.447 35 E N 0.619 120.796 120.200 -0.038 0.000 2.297 35 E HA -0.194 4.158 4.350 0.003 0.000 0.228 35 E C -0.290 176.305 176.600 -0.009 0.000 1.213 35 E CA 0.168 56.557 56.400 -0.019 0.000 0.712 35 E CB -0.770 28.926 29.700 -0.007 0.000 1.202 35 E HN 0.439 nan 8.360 nan 0.000 0.376 36 Q N -0.194 119.595 119.800 -0.018 0.000 2.399 36 Q HA 0.426 4.767 4.340 0.003 0.000 0.276 36 Q C 0.169 176.171 176.000 0.004 0.000 1.098 36 Q CA -0.475 55.331 55.803 0.005 0.000 0.827 36 Q CB 1.955 30.704 28.738 0.019 0.000 1.386 36 Q HN 0.256 nan 8.270 nan 0.000 0.443 37 S N -0.766 114.946 115.700 0.020 0.000 2.585 37 S HA 0.264 4.736 4.470 0.003 0.000 0.273 37 S C 1.247 175.860 174.600 0.021 0.000 1.339 37 S CA 0.019 58.228 58.200 0.016 0.000 1.028 37 S CB 0.974 64.186 63.200 0.019 0.000 0.906 37 S HN 0.767 nan 8.310 nan 0.000 0.528 38 G N 2.208 111.016 108.800 0.013 0.000 2.491 38 G HA2 -0.125 3.837 3.960 0.003 0.000 0.218 38 G HA3 -0.125 3.837 3.960 0.003 0.000 0.218 38 G C -0.989 173.930 174.900 0.031 0.000 1.180 38 G CA 0.899 46.008 45.100 0.016 0.000 0.774 38 G HN 0.671 nan 8.290 nan 0.000 0.562 39 P HA -0.084 nan 4.420 nan 0.000 0.215 39 P C 2.136 179.461 177.300 0.043 0.000 1.157 39 P CA 2.003 65.121 63.100 0.029 0.000 0.874 39 P CB -0.279 31.433 31.700 0.021 0.000 0.790 40 T N -0.766 113.817 114.554 0.050 0.000 2.684 40 T HA -0.128 4.223 4.350 0.003 0.000 0.267 40 T C 1.834 176.609 174.700 0.124 0.000 1.036 40 T CA 1.361 63.504 62.100 0.070 0.000 1.148 40 T CB -1.068 67.843 68.868 0.072 0.000 0.863 40 T HN -0.123 nan 8.240 nan 0.000 0.436 41 V N 1.081 121.084 119.914 0.148 0.000 2.343 41 V HA -0.174 3.948 4.120 0.003 0.000 0.247 41 V C 2.702 178.912 176.094 0.193 0.000 1.051 41 V CA 1.991 64.440 62.300 0.248 0.000 1.036 41 V CB -0.762 31.121 31.823 0.100 0.000 0.654 41 V HN 0.498 nan 8.190 nan 0.000 0.451 42 S N -0.975 114.786 115.700 0.102 0.000 2.383 42 S HA -0.304 4.168 4.470 0.003 0.000 0.229 42 S C 2.019 176.652 174.600 0.055 0.000 1.030 42 S CA 2.123 60.365 58.200 0.070 0.000 1.002 42 S CB -0.185 63.041 63.200 0.043 0.000 0.829 42 S HN 0.714 nan 8.310 nan 0.000 0.467 43 Q N -0.267 119.560 119.800 0.045 0.000 2.050 43 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 43 Q C 2.398 178.387 176.000 -0.018 0.000 0.980 43 Q CA 2.073 57.884 55.803 0.013 0.000 0.840 43 Q CB -0.493 28.250 28.738 0.009 0.000 0.898 43 Q HN 0.495 nan 8.270 nan 0.000 0.424 44 T N 0.349 114.880 114.554 -0.039 0.000 2.737 44 T HA -0.110 4.241 4.350 0.003 0.000 0.265 44 T C 2.012 176.637 174.700 -0.125 0.000 1.038 44 T CA 1.285 63.271 62.100 -0.190 0.000 1.144 44 T CB -0.263 68.284 68.868 -0.535 0.000 0.866 44 T HN 0.037 nan 8.240 nan 0.000 0.434 45 V N 1.938 121.865 119.914 0.021 0.000 2.324 45 V HA -0.233 3.888 4.120 0.003 0.000 0.250 45 V C 2.878 178.985 176.094 0.021 0.000 1.060 45 V CA 1.789 64.128 62.300 0.064 0.000 1.042 45 V CB -1.295 30.601 31.823 0.121 0.000 0.650 45 V HN 0.539 nan 8.190 nan 0.000 0.450 46 A N -0.014 122.814 122.820 0.012 0.000 1.883 46 A HA -0.268 4.054 4.320 0.003 0.000 0.217 46 A C 2.376 179.953 177.584 -0.011 0.000 1.186 46 A CA 2.133 54.172 52.037 0.003 0.000 0.624 46 A CB -0.540 18.462 19.000 0.003 0.000 0.822 46 A HN 0.522 nan 8.150 nan 0.000 0.444 47 R N -1.139 119.343 120.500 -0.030 0.000 2.083 47 R HA -0.110 4.232 4.340 0.003 0.000 0.237 47 R C 2.313 178.591 176.300 -0.037 0.000 1.137 47 R CA 1.902 57.977 56.100 -0.041 0.000 0.951 47 R CB -0.420 29.838 30.300 -0.069 0.000 0.851 47 R HN 0.570 nan 8.270 nan 0.000 0.434 48 M N 0.134 119.708 119.600 -0.043 0.000 2.159 48 M HA -0.176 4.306 4.480 0.003 0.000 0.263 48 M C 1.949 178.249 176.300 -0.000 0.000 1.063 48 M CA 1.625 56.911 55.300 -0.023 0.000 1.110 48 M CB -0.170 32.422 32.600 -0.012 0.000 1.374 48 M HN 0.170 nan 8.290 nan 0.000 0.411 49 E N 0.003 120.207 120.200 0.006 0.000 2.051 49 E HA -0.232 4.119 4.350 0.003 0.000 0.192 49 E C 2.065 178.667 176.600 0.004 0.000 0.991 49 E CA 1.166 57.572 56.400 0.010 0.000 0.799 49 E CB -0.148 29.559 29.700 0.011 0.000 0.748 49 E HN 0.369 nan 8.360 nan 0.000 0.449 50 R N 0.900 121.399 120.500 -0.002 0.000 2.117 50 R HA -0.171 4.170 4.340 0.003 0.000 0.243 50 R C 1.073 177.370 176.300 -0.004 0.000 1.143 50 R CA 1.879 57.976 56.100 -0.004 0.000 0.968 50 R CB 0.050 30.344 30.300 -0.009 0.000 0.863 50 R HN 0.079 nan 8.270 nan 0.000 0.444 51 D N -1.117 119.279 120.400 -0.006 0.000 2.349 51 D HA 0.090 4.732 4.640 0.003 0.000 0.224 51 D C 0.902 177.204 176.300 0.003 0.000 1.029 51 D CA 1.049 55.046 54.000 -0.005 0.000 0.879 51 D CB 0.390 41.183 40.800 -0.011 0.000 0.906 51 D HN 0.521 nan 8.370 nan 0.000 0.528 52 G N 0.732 109.536 108.800 0.006 0.000 2.153 52 G HA2 -0.311 3.650 3.960 0.003 0.000 0.252 52 G HA3 -0.311 3.650 3.960 0.003 0.000 0.252 52 G C 0.935 175.846 174.900 0.018 0.000 0.994 52 G CA 0.405 45.512 45.100 0.012 0.000 0.698 52 G HN 0.428 nan 8.290 nan 0.000 0.521 53 L N -1.282 119.953 121.223 0.020 0.000 2.416 53 L HA 0.418 4.760 4.340 0.003 0.000 0.216 53 L C 0.752 177.646 176.870 0.040 0.000 1.098 53 L CA 0.398 55.257 54.840 0.031 0.000 0.840 53 L CB 0.411 42.488 42.059 0.030 0.000 0.981 53 L HN 0.167 nan 8.230 nan 0.000 0.462 54 V N -0.517 119.418 119.914 0.035 0.000 3.120 54 V HA 0.363 4.484 4.120 0.003 0.000 0.303 54 V C -0.867 175.245 176.094 0.031 0.000 1.238 54 V CA -0.988 61.336 62.300 0.040 0.000 1.008 54 V CB 2.720 34.575 31.823 0.054 0.000 1.064 54 V HN -0.162 nan 8.190 nan 0.000 0.434 55 V N 0.841 120.773 119.914 0.029 0.000 2.555 55 V HA 0.798 4.920 4.120 0.003 0.000 0.302 55 V C -0.545 175.563 176.094 0.024 0.000 1.038 55 V CA -0.753 61.561 62.300 0.023 0.000 0.887 55 V CB 1.734 33.568 31.823 0.019 0.000 0.991 55 V HN 0.547 nan 8.190 nan 0.000 0.434 56 V N 5.073 125.000 119.914 0.022 0.000 2.353 56 V HA 0.662 4.783 4.120 0.003 0.000 0.264 56 V C 1.089 177.192 176.094 0.016 0.000 1.049 56 V CA 0.411 62.723 62.300 0.021 0.000 0.896 56 V CB 0.534 32.370 31.823 0.022 0.000 1.025 56 V HN 1.304 nan 8.190 nan 0.000 0.475 57 A N 4.266 127.094 122.820 0.014 0.000 2.327 57 A HA 0.386 4.707 4.320 0.003 0.000 0.255 57 A C 1.628 179.218 177.584 0.009 0.000 1.099 57 A CA 0.354 52.398 52.037 0.011 0.000 0.801 57 A CB 0.257 19.263 19.000 0.009 0.000 1.062 57 A HN 1.083 nan 8.150 nan 0.000 0.496 58 S N -0.734 114.971 115.700 0.007 0.000 2.474 58 S HA -0.158 4.314 4.470 0.003 0.000 0.235 58 S C 0.698 175.302 174.600 0.006 0.000 0.997 58 S CA 1.468 59.672 58.200 0.006 0.000 0.949 58 S CB -0.662 62.541 63.200 0.005 0.000 0.766 58 S HN 0.814 nan 8.310 nan 0.000 0.517 59 D N 0.305 120.708 120.400 0.005 0.000 2.339 59 D HA 0.209 4.850 4.640 0.003 0.000 0.217 59 D C 0.949 177.252 176.300 0.004 0.000 1.050 59 D CA -0.320 53.682 54.000 0.004 0.000 0.856 59 D CB -0.241 40.561 40.800 0.003 0.000 0.922 59 D HN 0.379 nan 8.370 nan 0.000 0.518 60 R N -0.914 119.590 120.500 0.007 0.000 3.728 60 R HA -0.156 4.185 4.340 0.003 0.000 0.478 60 R C -0.145 176.160 176.300 0.009 0.000 0.932 60 R CA 0.852 56.957 56.100 0.008 0.000 1.317 60 R CB -2.647 27.657 30.300 0.007 0.000 1.987 60 R HN 0.452 nan 8.270 nan 0.000 0.509 61 S N 1.156 116.860 115.700 0.007 0.000 2.593 61 S HA 0.506 4.978 4.470 0.003 0.000 0.269 61 S C 0.519 175.127 174.600 0.013 0.000 1.334 61 S CA -0.697 57.507 58.200 0.007 0.000 1.015 61 S CB 1.192 64.394 63.200 0.002 0.000 0.912 61 S HN 0.252 nan 8.310 nan 0.000 0.541 62 L N 1.917 123.150 121.223 0.016 0.000 2.265 62 L HA 0.365 4.707 4.340 0.003 0.000 0.289 62 L C 0.078 176.962 176.870 0.024 0.000 1.033 62 L CA -0.347 54.509 54.840 0.027 0.000 0.814 62 L CB 0.995 43.077 42.059 0.039 0.000 1.203 62 L HN 0.734 nan 8.230 nan 0.000 0.423 63 Q N 4.320 124.134 119.800 0.024 0.000 2.368 63 Q HA 0.429 4.771 4.340 0.003 0.000 0.256 63 Q C -0.512 175.507 176.000 0.031 0.000 0.980 63 Q CA -0.330 55.486 55.803 0.022 0.000 0.887 63 Q CB 2.012 30.760 28.738 0.017 0.000 1.221 63 Q HN 0.570 nan 8.270 nan 0.000 0.458 64 M N 2.374 121.997 119.600 0.038 0.000 2.252 64 M HA 0.040 4.522 4.480 0.003 0.000 0.348 64 M C 0.706 177.031 176.300 0.042 0.000 1.334 64 M CA 0.132 55.462 55.300 0.050 0.000 1.071 64 M CB 0.183 32.825 32.600 0.071 0.000 1.763 64 M HN 0.609 nan 8.290 nan 0.000 0.452 65 T N 0.966 115.544 114.554 0.040 0.000 2.802 65 T HA 0.164 4.515 4.350 0.003 0.000 0.305 65 T C -2.010 172.714 174.700 0.040 0.000 1.053 65 T CA -1.431 60.690 62.100 0.034 0.000 1.058 65 T CB 0.349 69.235 68.868 0.030 0.000 0.988 65 T HN 0.396 nan 8.240 nan 0.000 0.539 66 P HA -0.185 nan 4.420 nan 0.000 0.214 66 P C 2.080 179.404 177.300 0.041 0.000 1.163 66 P CA 2.216 65.339 63.100 0.038 0.000 0.889 66 P CB -0.450 31.268 31.700 0.030 0.000 0.790 67 T N -3.129 111.445 114.554 0.034 0.000 2.665 67 T HA -0.175 4.177 4.350 0.003 0.000 0.268 67 T C 2.139 176.864 174.700 0.042 0.000 1.035 67 T CA 1.813 63.933 62.100 0.034 0.000 1.151 67 T CB -1.842 67.041 68.868 0.026 0.000 0.862 67 T HN 0.136 nan 8.240 nan 0.000 0.438 68 G N 1.249 110.077 108.800 0.047 0.000 2.440 68 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 68 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 68 G C 1.772 176.719 174.900 0.079 0.000 1.154 68 G CA 0.861 45.996 45.100 0.059 0.000 0.767 68 G HN 0.611 nan 8.290 nan 0.000 0.552 69 R N 0.332 120.884 120.500 0.086 0.000 2.075 69 R HA -0.092 4.250 4.340 0.003 0.000 0.232 69 R C 2.982 179.349 176.300 0.112 0.000 1.126 69 R CA 2.079 58.252 56.100 0.122 0.000 0.963 69 R CB -0.638 29.727 30.300 0.108 0.000 0.858 69 R HN 0.479 nan 8.270 nan 0.000 0.435 70 T N 0.061 114.660 114.554 0.075 0.000 2.665 70 T HA -0.218 4.134 4.350 0.003 0.000 0.268 70 T C 1.843 176.566 174.700 0.039 0.000 1.035 70 T CA 1.383 63.516 62.100 0.055 0.000 1.151 70 T CB -0.509 68.384 68.868 0.041 0.000 0.862 70 T HN 0.223 nan 8.240 nan 0.000 0.438 71 L N 2.120 123.368 121.223 0.041 0.000 2.017 71 L HA 0.225 4.567 4.340 0.003 0.000 0.208 71 L C 2.944 179.828 176.870 0.023 0.000 1.073 71 L CA 1.855 56.715 54.840 0.033 0.000 0.745 71 L CB -1.494 40.591 42.059 0.042 0.000 0.894 71 L HN 0.390 nan 8.230 nan 0.000 0.432 72 A N -1.413 121.436 122.820 0.047 0.000 1.873 72 A HA -0.284 4.038 4.320 0.003 0.000 0.218 72 A C 2.290 179.776 177.584 -0.163 0.000 1.193 72 A CA 2.713 54.765 52.037 0.025 0.000 0.629 72 A CB -1.404 17.701 19.000 0.174 0.000 0.826 72 A HN 0.529 nan 8.150 nan 0.000 0.447 73 T N 0.189 114.668 114.554 -0.126 0.000 2.720 73 T HA -0.057 4.295 4.350 0.003 0.000 0.268 73 T C 2.201 176.788 174.700 -0.187 0.000 1.037 73 T CA 1.779 63.728 62.100 -0.252 0.000 1.144 73 T CB -0.515 68.345 68.868 -0.014 0.000 0.864 73 T HN 0.649 nan 8.240 nan 0.000 0.444 74 A N 0.911 123.681 122.820 -0.083 0.000 1.877 74 A HA -0.061 4.260 4.320 0.003 0.000 0.216 74 A C 2.602 180.154 177.584 -0.053 0.000 1.186 74 A CA 1.495 53.504 52.037 -0.047 0.000 0.620 74 A CB -1.034 17.959 19.000 -0.012 0.000 0.822 74 A HN 0.358 nan 8.150 nan 0.000 0.443 75 V N -0.605 119.273 119.914 -0.059 0.000 2.295 75 V HA -0.291 3.830 4.120 0.003 0.000 0.246 75 V C 2.570 178.619 176.094 -0.075 0.000 1.049 75 V CA 2.359 64.626 62.300 -0.054 0.000 1.024 75 V CB -0.696 31.113 31.823 -0.025 0.000 0.648 75 V HN 0.648 nan 8.190 nan 0.000 0.447 76 M N 0.172 119.670 119.600 -0.171 0.000 2.108 76 M HA -0.168 4.313 4.480 0.003 0.000 0.261 76 M C 2.176 178.446 176.300 -0.050 0.000 1.066 76 M CA 1.850 57.045 55.300 -0.175 0.000 1.107 76 M CB -0.787 31.506 32.600 -0.511 0.000 1.356 76 M HN 0.200 nan 8.290 nan 0.000 0.406 77 R N -0.146 120.306 120.500 -0.078 0.000 2.070 77 R HA -0.182 4.160 4.340 0.003 0.000 0.233 77 R C 2.114 178.420 176.300 0.009 0.000 1.137 77 R CA 2.102 58.186 56.100 -0.026 0.000 0.945 77 R CB -0.210 30.072 30.300 -0.029 0.000 0.845 77 R HN 0.384 nan 8.270 nan 0.000 0.430 78 K N -1.031 119.375 120.400 0.010 0.000 2.063 78 K HA -0.247 4.075 4.320 0.003 0.000 0.208 78 K C 2.155 178.783 176.600 0.045 0.000 1.048 78 K CA 1.949 58.252 56.287 0.026 0.000 0.928 78 K CB -0.430 32.080 32.500 0.016 0.000 0.713 78 K HN 0.343 nan 8.250 nan 0.000 0.442 79 H N 1.173 120.217 119.070 -0.043 0.000 2.270 79 H HA -0.031 4.527 4.556 0.004 0.000 0.299 79 H C 1.968 177.302 175.328 0.011 0.000 1.077 79 H CA 1.861 57.889 56.048 -0.033 0.000 1.294 79 H CB 0.166 29.906 29.762 -0.037 0.000 1.371 79 H HN 0.044 nan 8.280 nan 0.000 0.491 80 R N -0.179 120.341 120.500 0.033 0.000 2.096 80 R HA -0.086 4.256 4.340 0.003 0.000 0.235 80 R C 2.624 178.900 176.300 -0.041 0.000 1.127 80 R CA 1.442 57.539 56.100 -0.004 0.000 0.968 80 R CB -0.348 29.997 30.300 0.076 0.000 0.861 80 R HN 0.343 nan 8.270 nan 0.000 0.440 81 L N 0.301 121.513 121.223 -0.019 0.000 2.083 81 L HA -0.165 4.177 4.340 0.003 0.000 0.209 81 L C 2.717 179.571 176.870 -0.026 0.000 1.083 81 L CA 1.240 56.072 54.840 -0.014 0.000 0.752 81 L CB -0.600 41.464 42.059 0.008 0.000 0.899 81 L HN 0.245 nan 8.230 nan 0.000 0.433 82 A N -0.157 122.640 122.820 -0.038 0.000 1.902 82 A HA -0.218 4.104 4.320 0.003 0.000 0.217 82 A C 2.172 179.653 177.584 -0.173 0.000 1.181 82 A CA 1.629 53.639 52.037 -0.045 0.000 0.623 82 A CB -0.398 18.609 19.000 0.011 0.000 0.818 82 A HN 0.449 nan 8.150 nan 0.000 0.443 83 E N -0.583 119.490 120.200 -0.212 0.000 2.031 83 E HA -0.187 4.164 4.350 0.003 0.000 0.193 83 E C 2.366 178.876 176.600 -0.150 0.000 0.994 83 E CA 0.904 57.196 56.400 -0.180 0.000 0.800 83 E CB -0.206 29.434 29.700 -0.099 0.000 0.752 83 E HN 0.376 nan 8.360 nan 0.000 0.447 84 R N 0.607 121.037 120.500 -0.116 0.000 2.112 84 R HA -0.205 4.136 4.340 0.003 0.000 0.242 84 R C 2.562 178.814 176.300 -0.081 0.000 1.137 84 R CA 1.142 57.184 56.100 -0.097 0.000 0.944 84 R CB -1.019 29.245 30.300 -0.061 0.000 0.857 84 R HN 0.206 nan 8.270 nan 0.000 0.435 85 L N 1.235 122.423 121.223 -0.058 0.000 2.012 85 L HA -0.161 4.181 4.340 0.003 0.000 0.210 85 L C 2.231 179.064 176.870 -0.060 0.000 1.073 85 L CA 1.660 56.485 54.840 -0.026 0.000 0.748 85 L CB -0.641 41.439 42.059 0.036 0.000 0.891 85 L HN 0.123 nan 8.230 nan 0.000 0.431 86 L N -0.858 120.284 121.223 -0.135 0.000 2.056 86 L HA -0.180 4.161 4.340 0.003 0.000 0.207 86 L C 2.535 179.331 176.870 -0.125 0.000 1.078 86 L CA 1.803 56.532 54.840 -0.184 0.000 0.749 86 L CB -0.914 40.955 42.059 -0.316 0.000 0.901 86 L HN 0.577 nan 8.230 nan 0.000 0.433 87 T N -4.083 110.396 114.554 -0.124 0.000 2.735 87 T HA -0.119 4.233 4.350 0.003 0.000 0.256 87 T C 1.539 176.189 174.700 -0.083 0.000 1.042 87 T CA 1.096 63.129 62.100 -0.113 0.000 1.147 87 T CB -0.393 68.377 68.868 -0.164 0.000 0.865 87 T HN 0.119 nan 8.240 nan 0.000 0.421 88 D N 0.957 121.311 120.400 -0.076 0.000 2.144 88 D HA 0.074 4.716 4.640 0.003 0.000 0.200 88 D C 1.820 178.099 176.300 -0.036 0.000 0.978 88 D CA 0.743 54.710 54.000 -0.055 0.000 0.833 88 D CB -0.090 40.681 40.800 -0.049 0.000 0.961 88 D HN 0.335 nan 8.370 nan 0.000 0.470 89 I N -0.331 120.222 120.570 -0.028 0.000 3.136 89 I HA 0.083 4.255 4.170 0.003 0.000 0.262 89 I C 2.183 178.297 176.117 -0.005 0.000 1.132 89 I CA 0.079 61.372 61.300 -0.010 0.000 1.450 89 I CB -0.304 37.698 38.000 0.004 0.000 1.315 89 I HN -0.110 nan 8.210 nan 0.000 0.460 90 I N 0.476 121.042 120.570 -0.008 0.000 2.353 90 I HA -0.029 4.143 4.170 0.003 0.000 0.248 90 I C 1.573 177.682 176.117 -0.014 0.000 1.119 90 I CA 1.163 62.462 61.300 -0.001 0.000 1.417 90 I CB -0.578 37.424 38.000 0.004 0.000 1.078 90 I HN 0.466 nan 8.210 nan 0.000 0.421 91 G N 1.869 110.650 108.800 -0.032 0.000 2.160 91 G HA2 -0.269 3.692 3.960 0.003 0.000 0.244 91 G HA3 -0.269 3.692 3.960 0.003 0.000 0.244 91 G C 0.072 174.952 174.900 -0.033 0.000 1.022 91 G CA -0.020 45.060 45.100 -0.032 0.000 0.741 91 G HN 0.252 nan 8.290 nan 0.000 0.508 92 L N 1.173 122.366 121.223 -0.049 0.000 2.490 92 L HA 0.436 4.778 4.340 0.003 0.000 0.274 92 L C 0.752 177.600 176.870 -0.036 0.000 1.201 92 L CA -0.482 54.329 54.840 -0.048 0.000 0.869 92 L CB 0.654 42.661 42.059 -0.087 0.000 1.123 92 L HN 0.287 nan 8.230 nan 0.000 0.484 93 D N 3.483 123.872 120.400 -0.019 0.000 2.583 93 D HA -0.174 4.467 4.640 0.003 0.000 0.232 93 D C 1.275 177.581 176.300 0.010 0.000 1.128 93 D CA 0.179 54.176 54.000 -0.004 0.000 0.859 93 D CB 0.595 41.398 40.800 0.004 0.000 1.169 93 D HN 0.673 nan 8.370 nan 0.000 0.481 94 I N 4.574 125.157 120.570 0.021 0.000 2.335 94 I HA -0.268 3.904 4.170 0.003 0.000 0.251 94 I C 1.628 177.832 176.117 0.146 0.000 1.129 94 I CA 1.234 62.573 61.300 0.065 0.000 1.402 94 I CB -0.329 37.696 38.000 0.042 0.000 1.069 94 I HN 0.420 nan 8.210 nan 0.000 0.424 95 N N 0.472 119.226 118.700 0.090 0.000 2.520 95 N HA -0.111 4.631 4.740 0.003 0.000 0.185 95 N C 1.199 176.746 175.510 0.061 0.000 1.068 95 N CA 0.635 53.732 53.050 0.079 0.000 0.911 95 N CB -0.001 38.514 38.487 0.047 0.000 0.961 95 N HN 0.366 nan 8.380 nan 0.000 0.446 96 K N 0.071 120.499 120.400 0.047 0.000 2.380 96 K HA 0.211 4.532 4.320 0.003 0.000 0.198 96 K C 1.840 178.433 176.600 -0.012 0.000 1.070 96 K CA -0.040 56.255 56.287 0.013 0.000 1.040 96 K CB 0.063 32.557 32.500 -0.011 0.000 0.903 96 K HN -0.085 nan 8.250 nan 0.000 0.549 97 V N 0.802 120.742 119.914 0.043 0.000 2.295 97 V HA -0.272 3.850 4.120 0.003 0.000 0.246 97 V C 2.356 178.440 176.094 -0.016 0.000 1.049 97 V CA 2.207 64.513 62.300 0.008 0.000 1.024 97 V CB -0.535 31.352 31.823 0.107 0.000 0.648 97 V HN 0.376 nan 8.190 nan 0.000 0.447 98 H N 0.431 119.521 119.070 0.034 0.000 2.319 98 H HA -0.198 4.360 4.556 0.002 0.000 0.297 98 H C 2.039 177.370 175.328 0.004 0.000 1.097 98 H CA 2.339 58.366 56.048 -0.035 0.000 1.285 98 H CB -0.235 29.400 29.762 -0.211 0.000 1.368 98 H HN 0.385 nan 8.280 nan 0.000 0.495 99 D N -0.323 119.959 120.400 -0.196 0.000 2.117 99 D HA -0.122 4.520 4.640 0.003 0.000 0.198 99 D C 2.220 178.412 176.300 -0.180 0.000 0.982 99 D CA 1.309 55.208 54.000 -0.168 0.000 0.828 99 D CB -0.290 40.497 40.800 -0.022 0.000 0.967 99 D HN 0.522 nan 8.370 nan 0.000 0.464 100 E N 0.592 120.662 120.200 -0.217 0.000 2.077 100 E HA -0.094 4.258 4.350 0.003 0.000 0.193 100 E C 1.866 178.204 176.600 -0.438 0.000 0.989 100 E CA 1.348 57.548 56.400 -0.333 0.000 0.800 100 E CB -0.184 29.214 29.700 -0.502 0.000 0.746 100 E HN 0.162 nan 8.360 nan 0.000 0.452 101 A N 0.477 123.039 122.820 -0.429 0.000 2.067 101 A HA -0.162 4.159 4.320 0.003 0.000 0.219 101 A C 1.928 179.506 177.584 -0.011 0.000 1.158 101 A CA 1.601 53.441 52.037 -0.329 0.000 0.661 101 A CB -0.547 18.119 19.000 -0.557 0.000 0.801 101 A HN 0.332 nan 8.150 nan 0.000 0.452 102 D N -0.193 120.168 120.400 -0.066 0.000 2.178 102 D HA -0.114 4.528 4.640 0.003 0.000 0.201 102 D C 2.181 178.565 176.300 0.139 0.000 0.980 102 D CA 1.102 55.099 54.000 -0.005 0.000 0.842 102 D CB -0.087 40.619 40.800 -0.156 0.000 0.948 102 D HN 0.480 nan 8.370 nan 0.000 0.472 103 R N -1.068 119.536 120.500 0.173 0.000 2.080 103 R HA -0.028 4.313 4.340 0.003 0.000 0.222 103 R C 2.204 178.736 176.300 0.386 0.000 1.107 103 R CA 0.765 57.060 56.100 0.325 0.000 0.980 103 R CB -0.308 30.191 30.300 0.331 0.000 0.879 103 R HN 0.254 nan 8.270 nan 0.000 0.439 104 W N 2.338 123.639 121.300 0.003 0.000 2.467 104 W HA -0.077 4.584 4.660 0.002 0.000 0.275 104 W C 1.964 178.447 176.519 -0.061 0.000 1.239 104 W CA 0.815 58.150 57.345 -0.016 0.000 1.266 104 W CB -0.571 28.870 29.460 -0.032 0.000 1.112 104 W HN 0.295 nan 8.180 nan 0.000 0.576 105 E N -0.649 119.611 120.200 0.099 0.000 2.273 105 E HA -0.259 4.093 4.350 0.003 0.000 0.198 105 E C 1.250 177.708 176.600 -0.237 0.000 1.002 105 E CA 1.748 58.085 56.400 -0.104 0.000 0.828 105 E CB -0.761 28.847 29.700 -0.153 0.000 0.747 105 E HN 0.345 nan 8.360 nan 0.000 0.491 106 H N 0.111 119.246 119.070 0.109 0.000 2.553 106 H HA 0.123 4.681 4.556 0.004 0.000 0.265 106 H C 1.703 177.052 175.328 0.035 0.000 0.964 106 H CA 1.110 57.195 56.048 0.062 0.000 1.156 106 H CB 1.236 31.032 29.762 0.056 0.000 1.411 106 H HN 0.324 nan 8.280 nan 0.000 0.558 107 V N -2.796 117.173 119.914 0.092 0.000 3.398 107 V HA 0.264 4.386 4.120 0.003 0.000 0.298 107 V C 0.648 176.733 176.094 -0.015 0.000 1.496 107 V CA -0.318 61.996 62.300 0.024 0.000 1.044 107 V CB 0.184 31.992 31.823 -0.025 0.000 0.880 107 V HN 0.025 nan 8.190 nan 0.000 0.443 108 M N 3.404 123.008 119.600 0.006 0.000 2.162 108 M HA 0.497 4.979 4.480 0.003 0.000 0.356 108 M C 0.537 176.840 176.300 0.004 0.000 1.303 108 M CA 0.102 55.404 55.300 0.003 0.000 1.116 108 M CB 1.173 33.801 32.600 0.046 0.000 1.632 108 M HN 0.609 nan 8.290 nan 0.000 0.469 109 S N 2.874 118.571 115.700 -0.006 0.000 2.632 109 S HA 0.192 4.663 4.470 0.003 0.000 0.267 109 S C 0.455 175.057 174.600 0.003 0.000 1.276 109 S CA -0.656 57.543 58.200 -0.002 0.000 0.998 109 S CB 0.875 64.069 63.200 -0.009 0.000 0.953 109 S HN 0.768 nan 8.310 nan 0.000 0.547 110 D N 1.294 121.697 120.400 0.004 0.000 2.149 110 D HA -0.101 4.541 4.640 0.003 0.000 0.198 110 D C 1.740 178.043 176.300 0.005 0.000 0.990 110 D CA 1.727 55.730 54.000 0.006 0.000 0.839 110 D CB -0.388 40.415 40.800 0.005 0.000 0.948 110 D HN 0.771 nan 8.370 nan 0.000 0.460 111 E N 0.158 120.359 120.200 0.002 0.000 2.072 111 E HA -0.085 4.267 4.350 0.003 0.000 0.191 111 E C 2.290 178.891 176.600 0.002 0.000 0.985 111 E CA 0.333 56.733 56.400 0.001 0.000 0.801 111 E CB -0.241 29.457 29.700 -0.003 0.000 0.750 111 E HN 0.069 nan 8.360 nan 0.000 0.452 112 V N 1.419 121.334 119.914 0.001 0.000 2.343 112 V HA -0.272 3.849 4.120 0.003 0.000 0.247 112 V C 2.038 178.141 176.094 0.014 0.000 1.051 112 V CA 1.907 64.209 62.300 0.005 0.000 1.036 112 V CB -0.451 31.372 31.823 0.001 0.000 0.654 112 V HN 0.273 nan 8.190 nan 0.000 0.451 113 E N -0.118 120.090 120.200 0.014 0.000 2.058 113 E HA -0.261 4.091 4.350 0.003 0.000 0.194 113 E C 2.470 179.077 176.600 0.012 0.000 0.997 113 E CA 1.453 57.862 56.400 0.016 0.000 0.801 113 E CB -0.236 29.472 29.700 0.013 0.000 0.746 113 E HN 0.547 nan 8.360 nan 0.000 0.450 114 R N 0.414 120.920 120.500 0.009 0.000 2.091 114 R HA -0.099 4.243 4.340 0.003 0.000 0.238 114 R C 2.403 178.708 176.300 0.007 0.000 1.136 114 R CA 0.948 57.053 56.100 0.007 0.000 0.959 114 R CB -0.198 30.105 30.300 0.006 0.000 0.856 114 R HN 0.055 nan 8.270 nan 0.000 0.437 115 R N 0.868 121.373 120.500 0.008 0.000 2.096 115 R HA -0.079 4.263 4.340 0.003 0.000 0.235 115 R C 2.328 178.634 176.300 0.011 0.000 1.127 115 R CA 1.096 57.200 56.100 0.008 0.000 0.968 115 R CB -0.699 29.606 30.300 0.008 0.000 0.861 115 R HN 0.318 nan 8.270 nan 0.000 0.440 116 L N 0.289 121.521 121.223 0.014 0.000 2.083 116 L HA -0.143 4.198 4.340 0.003 0.000 0.209 116 L C 2.431 179.306 176.870 0.009 0.000 1.083 116 L CA 0.951 55.801 54.840 0.016 0.000 0.752 116 L CB -0.467 41.606 42.059 0.022 0.000 0.899 116 L HN -0.043 nan 8.230 nan 0.000 0.433 117 V N -0.086 119.833 119.914 0.008 0.000 2.407 117 V HA -0.270 3.852 4.120 0.003 0.000 0.248 117 V C 2.467 178.563 176.094 0.004 0.000 1.055 117 V CA 1.609 63.912 62.300 0.006 0.000 1.049 117 V CB -0.519 31.308 31.823 0.007 0.000 0.662 117 V HN 0.433 nan 8.190 nan 0.000 0.455 118 K N 0.286 120.689 120.400 0.005 0.000 2.026 118 K HA -0.152 4.170 4.320 0.003 0.000 0.208 118 K C 2.088 178.690 176.600 0.003 0.000 1.048 118 K CA 1.924 58.213 56.287 0.004 0.000 0.929 118 K CB -0.419 32.083 32.500 0.004 0.000 0.713 118 K HN 0.580 nan 8.250 nan 0.000 0.439 119 V N -0.723 119.193 119.914 0.004 0.000 2.725 119 V HA 0.085 4.206 4.120 0.003 0.000 0.247 119 V C 1.121 177.215 176.094 0.001 0.000 1.058 119 V CA 0.285 62.587 62.300 0.004 0.000 1.080 119 V CB -0.489 31.338 31.823 0.007 0.000 0.713 119 V HN 0.037 nan 8.190 nan 0.000 0.465 120 L N 1.038 122.260 121.223 -0.000 0.000 2.452 120 L HA 0.260 4.602 4.340 0.003 0.000 0.267 120 L C 1.731 178.596 176.870 -0.008 0.000 1.188 120 L CA -0.048 54.788 54.840 -0.006 0.000 0.821 120 L CB 0.563 42.617 42.059 -0.008 0.000 1.102 120 L HN 0.141 nan 8.230 nan 0.000 0.470 121 K N 0.337 120.729 120.400 -0.012 0.000 2.103 121 K HA 0.009 4.330 4.320 0.003 0.000 0.204 121 K C 0.080 176.674 176.600 -0.010 0.000 1.052 121 K CA 0.911 57.191 56.287 -0.011 0.000 0.945 121 K CB 0.101 32.592 32.500 -0.015 0.000 0.722 121 K HN 0.555 nan 8.250 nan 0.000 0.443 122 D N -0.428 119.964 120.400 -0.013 0.000 2.886 122 D HA 0.072 4.713 4.640 0.003 0.000 0.216 122 D C -0.708 175.585 176.300 -0.012 0.000 1.256 122 D CA -0.249 53.745 54.000 -0.011 0.000 0.844 122 D CB 2.523 43.316 40.800 -0.013 0.000 1.669 122 D HN -0.097 nan 8.370 nan 0.000 0.513 123 V N 0.767 120.678 119.914 -0.005 0.000 3.070 123 V HA 0.241 4.363 4.120 0.003 0.000 0.345 123 V C 1.283 177.380 176.094 0.005 0.000 1.403 123 V CA -0.019 62.280 62.300 -0.003 0.000 1.155 123 V CB 0.376 32.200 31.823 0.001 0.000 1.140 123 V HN 0.344 nan 8.190 nan 0.000 0.505 124 S N 1.371 117.074 115.700 0.005 0.000 2.368 124 S HA 0.091 4.562 4.470 0.003 0.000 0.225 124 S C 0.925 175.536 174.600 0.019 0.000 1.030 124 S CA 1.294 59.502 58.200 0.013 0.000 0.999 124 S CB -0.148 63.059 63.200 0.011 0.000 0.844 124 S HN 0.772 nan 8.310 nan 0.000 0.459 125 R N 0.527 121.032 120.500 0.009 0.000 2.698 125 R HA 0.384 4.726 4.340 0.003 0.000 0.275 125 R C -0.394 175.905 176.300 -0.002 0.000 1.001 125 R CA -0.369 55.740 56.100 0.015 0.000 0.896 125 R CB 1.807 32.114 30.300 0.011 0.000 1.218 125 R HN 0.309 nan 8.270 nan 0.000 0.462 126 S N 1.180 116.894 115.700 0.023 0.000 2.598 126 S HA 0.113 4.585 4.470 0.003 0.000 0.256 126 S C -1.685 172.851 174.600 -0.107 0.000 1.350 126 S CA -0.795 57.404 58.200 -0.001 0.000 0.984 126 S CB 0.414 63.689 63.200 0.126 0.000 0.930 126 S HN 0.390 nan 8.310 nan 0.000 0.577 127 P HA 0.087 nan 4.420 nan 0.000 0.230 127 P C 0.124 177.053 177.300 -0.618 0.000 1.158 127 P CA 0.849 63.635 63.100 -0.524 0.000 0.769 127 P CB -0.172 31.073 31.700 -0.758 0.000 0.807 128 F N -1.471 118.481 119.950 0.004 0.000 2.639 128 F HA 0.472 5.001 4.527 0.003 0.000 0.302 128 F C 1.684 177.492 175.800 0.012 0.000 1.097 128 F CA 0.114 58.119 58.000 0.008 0.000 1.294 128 F CB -0.449 38.561 39.000 0.016 0.000 1.027 128 F HN -0.017 nan 8.300 nan 0.000 0.550 129 G N 0.235 109.091 108.800 0.093 0.000 2.157 129 G HA2 -0.250 3.712 3.960 0.003 0.000 0.239 129 G HA3 -0.250 3.712 3.960 0.003 0.000 0.239 129 G C -0.131 174.814 174.900 0.075 0.000 0.982 129 G CA -0.513 44.626 45.100 0.065 0.000 0.650 129 G HN 0.274 nan 8.290 nan 0.000 0.527 130 N N 1.268 120.029 118.700 0.102 0.000 2.400 130 N HA 0.497 5.238 4.740 0.003 0.000 0.288 130 N C -2.848 172.718 175.510 0.093 0.000 1.024 130 N CA -1.394 51.718 53.050 0.104 0.000 0.894 130 N CB 1.826 40.396 38.487 0.138 0.000 1.173 130 N HN -0.007 nan 8.380 nan 0.000 0.487 131 P HA 0.086 nan 4.420 nan 0.000 0.266 131 P C -0.146 177.207 177.300 0.088 0.000 1.193 131 P CA 0.303 63.450 63.100 0.077 0.000 0.770 131 P CB 0.678 32.425 31.700 0.079 0.000 0.836 132 I N 5.260 125.869 120.570 0.064 0.000 2.301 132 I HA 0.240 4.411 4.170 0.003 0.000 0.292 132 I C -1.593 174.555 176.117 0.052 0.000 1.046 132 I CA -2.013 59.319 61.300 0.054 0.000 1.282 132 I CB 1.024 39.044 38.000 0.033 0.000 1.409 132 I HN 0.231 nan 8.210 nan 0.000 0.484 133 P HA 0.265 nan 4.420 nan 0.000 0.284 133 P C 0.587 177.903 177.300 0.027 0.000 1.292 133 P CA -0.128 63.010 63.100 0.064 0.000 0.800 133 P CB 1.140 32.907 31.700 0.111 0.000 1.188 134 G N -0.652 108.172 108.800 0.039 0.000 2.155 134 G HA2 -0.278 3.683 3.960 0.003 0.000 0.257 134 G HA3 -0.278 3.683 3.960 0.003 0.000 0.257 134 G C 0.826 175.737 174.900 0.019 0.000 0.983 134 G CA 0.508 45.622 45.100 0.024 0.000 0.676 134 G HN 0.446 nan 8.290 nan 0.000 0.528 135 L N -0.308 120.928 121.223 0.022 0.000 2.093 135 L HA 0.014 4.355 4.340 0.003 0.000 0.208 135 L C 2.574 179.454 176.870 0.017 0.000 1.085 135 L CA 1.509 56.359 54.840 0.017 0.000 0.755 135 L CB -0.338 41.732 42.059 0.019 0.000 0.904 135 L HN 0.103 nan 8.230 nan 0.000 0.435 136 D N 0.166 120.578 120.400 0.020 0.000 2.123 136 D HA -0.190 4.452 4.640 0.003 0.000 0.196 136 D C 2.104 178.414 176.300 0.016 0.000 0.992 136 D CA 1.190 55.200 54.000 0.017 0.000 0.833 136 D CB -0.024 40.787 40.800 0.019 0.000 0.954 136 D HN 0.259 nan 8.370 nan 0.000 0.455 137 E N 0.052 120.262 120.200 0.018 0.000 2.204 137 E HA -0.087 4.265 4.350 0.003 0.000 0.194 137 E C 1.852 178.459 176.600 0.013 0.000 0.989 137 E CA 0.088 56.498 56.400 0.016 0.000 0.824 137 E CB -0.168 29.544 29.700 0.019 0.000 0.756 137 E HN 0.141 nan 8.360 nan 0.000 0.477 138 L N -0.829 120.401 121.223 0.011 0.000 2.109 138 L HA 0.129 4.470 4.340 0.003 0.000 0.207 138 L C 1.013 177.888 176.870 0.008 0.000 1.086 138 L CA 1.799 56.644 54.840 0.009 0.000 0.760 138 L CB -0.465 41.599 42.059 0.009 0.000 0.910 138 L HN 0.196 nan 8.230 nan 0.000 0.437 151 R N 1.370 121.891 120.500 0.035 0.000 2.585 151 R HA 0.210 4.551 4.340 0.003 0.000 0.275 151 R C 1.435 177.760 176.300 0.042 0.000 1.018 151 R CA -0.348 55.779 56.100 0.045 0.000 1.072 151 R CB 0.305 30.647 30.300 0.071 0.000 0.953 151 R HN 0.400 nan 8.270 nan 0.000 0.419 152 V N 3.589 123.524 119.914 0.035 0.000 2.380 152 V HA -0.265 3.857 4.120 0.003 0.000 0.251 152 V C 2.021 178.145 176.094 0.050 0.000 1.063 152 V CA 1.983 64.302 62.300 0.032 0.000 1.055 152 V CB -0.484 31.349 31.823 0.016 0.000 0.657 152 V HN 0.690 nan 8.190 nan 0.000 0.455 153 I N 0.249 120.860 120.570 0.069 0.000 2.361 153 I HA -0.196 3.976 4.170 0.003 0.000 0.251 153 I C 1.898 178.061 176.117 0.077 0.000 1.133 153 I CA 1.776 63.129 61.300 0.088 0.000 1.413 153 I CB -0.375 37.695 38.000 0.115 0.000 1.073 153 I HN 0.355 nan 8.210 nan 0.000 0.424 154 D N 0.194 120.630 120.400 0.061 0.000 2.277 154 D HA 0.100 4.742 4.640 0.003 0.000 0.209 154 D C 2.139 178.462 176.300 0.039 0.000 0.970 154 D CA 1.133 55.161 54.000 0.046 0.000 0.874 154 D CB -0.053 40.770 40.800 0.039 0.000 0.982 154 D HN 0.439 nan 8.370 nan 0.000 0.504 155 A N 1.205 124.047 122.820 0.037 0.000 1.975 155 A HA 0.322 4.644 4.320 0.003 0.000 0.215 155 A C 1.469 179.071 177.584 0.030 0.000 1.170 155 A CA 0.659 52.714 52.037 0.029 0.000 0.656 155 A CB -0.317 18.698 19.000 0.024 0.000 0.821 155 A HN 0.198 nan 8.150 nan 0.000 0.449 156 A N 0.025 122.868 122.820 0.038 0.000 2.445 156 A HA 0.508 4.829 4.320 0.003 0.000 0.242 156 A C 0.504 178.112 177.584 0.040 0.000 1.075 156 A CA 0.552 52.613 52.037 0.040 0.000 0.777 156 A CB -0.077 18.954 19.000 0.052 0.000 1.013 156 A HN 0.365 nan 8.150 nan 0.000 0.493 157 T N 0.482 115.057 114.554 0.034 0.000 2.905 157 T HA 0.432 4.784 4.350 0.003 0.000 0.283 157 T C 1.283 176.004 174.700 0.034 0.000 1.031 157 T CA 0.125 62.243 62.100 0.031 0.000 1.002 157 T CB 1.358 70.240 68.868 0.025 0.000 1.200 157 T HN 0.894 nan 8.240 nan 0.000 0.560 158 S N 0.076 115.795 115.700 0.031 0.000 2.701 158 S HA 0.214 4.686 4.470 0.003 0.000 0.220 158 S C 0.331 174.954 174.600 0.037 0.000 0.954 158 S CA -0.280 57.940 58.200 0.034 0.000 0.936 158 S CB -0.638 62.580 63.200 0.030 0.000 0.777 158 S HN 0.649 nan 8.310 nan 0.000 0.518 159 M N 1.774 121.392 119.600 0.030 0.000 2.204 159 M HA 0.472 4.953 4.480 0.003 0.000 0.293 159 M C -3.148 173.156 176.300 0.007 0.000 0.994 159 M CA -2.104 53.210 55.300 0.023 0.000 0.925 159 M CB 1.699 34.314 32.600 0.025 0.000 1.577 159 M HN -0.192 nan 8.290 nan 0.000 0.439 160 P HA -0.030 nan 4.420 nan 0.000 0.259 160 P C -1.547 175.740 177.300 -0.022 0.000 1.163 160 P CA 0.640 63.726 63.100 -0.024 0.000 0.760 160 P CB 0.188 31.848 31.700 -0.067 0.000 0.762 161 R N 2.519 123.013 120.500 -0.010 0.000 2.604 161 R HA 0.301 4.643 4.340 0.003 0.000 0.281 161 R C -0.749 175.550 176.300 -0.002 0.000 1.020 161 R CA -0.878 55.217 56.100 -0.007 0.000 0.899 161 R CB 1.369 31.669 30.300 0.001 0.000 1.205 161 R HN 0.223 nan 8.270 nan 0.000 0.450 162 K N 3.073 123.472 120.400 -0.003 0.000 2.298 162 K HA 0.253 4.575 4.320 0.003 0.000 0.280 162 K C -0.189 176.414 176.600 0.005 0.000 1.032 162 K CA -0.123 56.167 56.287 0.005 0.000 0.958 162 K CB 1.400 33.904 32.500 0.006 0.000 0.978 162 K HN 0.485 nan 8.250 nan 0.000 0.472 163 V N 0.196 120.113 119.914 0.005 0.000 3.167 163 V HA 0.617 4.738 4.120 0.003 0.000 0.310 163 V C -0.695 175.396 176.094 -0.006 0.000 1.207 163 V CA -1.339 60.961 62.300 0.000 0.000 1.059 163 V CB 1.974 33.797 31.823 -0.000 0.000 1.079 163 V HN 0.775 nan 8.190 nan 0.000 0.446 164 R N 1.193 121.687 120.500 -0.011 0.000 2.393 164 R HA 0.597 4.939 4.340 0.003 0.000 0.310 164 R C -0.813 175.470 176.300 -0.029 0.000 0.968 164 R CA -0.851 55.236 56.100 -0.020 0.000 0.867 164 R CB 1.312 31.603 30.300 -0.016 0.000 1.124 164 R HN 0.757 nan 8.270 nan 0.000 0.450 165 I N 7.179 127.721 120.570 -0.047 0.000 2.578 165 I HA -0.056 4.116 4.170 0.003 0.000 0.286 165 I C 1.387 177.477 176.117 -0.045 0.000 1.126 165 I CA 0.390 61.658 61.300 -0.053 0.000 1.380 165 I CB 0.618 38.570 38.000 -0.080 0.000 1.408 165 I HN 0.649 nan 8.210 nan 0.000 0.532 166 V N 3.421 123.314 119.914 -0.034 0.000 3.263 166 V HA 0.286 4.408 4.120 0.003 0.000 0.248 166 V C 0.569 176.643 176.094 -0.033 0.000 1.145 166 V CA 0.530 62.812 62.300 -0.029 0.000 1.107 166 V CB 0.273 32.086 31.823 -0.016 0.000 0.797 166 V HN 0.727 nan 8.190 nan 0.000 0.467 167 Q N -0.931 118.847 119.800 -0.035 0.000 2.353 167 Q HA 0.563 4.905 4.340 0.003 0.000 0.275 167 Q C -0.162 175.804 176.000 -0.058 0.000 1.029 167 Q CA -0.297 55.479 55.803 -0.045 0.000 0.848 167 Q CB 2.800 31.526 28.738 -0.020 0.000 1.390 167 Q HN 0.312 nan 8.270 nan 0.000 0.401 168 I N 0.506 121.019 120.570 -0.094 0.000 3.616 168 I HA 0.007 4.179 4.170 0.003 0.000 0.296 168 I C -0.093 175.945 176.117 -0.132 0.000 1.226 168 I CA 0.062 61.291 61.300 -0.118 0.000 1.394 168 I CB 0.436 38.342 38.000 -0.157 0.000 1.171 168 I HN 0.590 nan 8.210 nan 0.000 0.442 169 N N 1.869 120.472 118.700 -0.160 0.000 2.740 169 N HA -0.216 4.526 4.740 0.003 0.000 0.248 169 N C 0.665 176.027 175.510 -0.247 0.000 1.062 169 N CA 0.855 53.783 53.050 -0.204 0.000 0.704 169 N CB -0.970 37.525 38.487 0.014 0.000 0.968 169 N HN 0.437 nan 8.380 nan 0.000 0.547 170 E N 0.629 120.618 120.200 -0.351 0.000 2.169 170 E HA -0.172 4.180 4.350 0.003 0.000 0.202 170 E C 1.867 178.345 176.600 -0.203 0.000 1.016 170 E CA 1.389 57.507 56.400 -0.469 0.000 0.817 170 E CB -0.046 29.149 29.700 -0.843 0.000 0.736 170 E HN 0.700 nan 8.360 nan 0.000 0.462 171 I N -0.263 120.115 120.570 -0.320 0.000 2.399 171 I HA -0.269 3.902 4.170 0.003 0.000 0.254 171 I C 1.086 177.101 176.117 -0.169 0.000 1.146 171 I CA 1.228 62.352 61.300 -0.294 0.000 1.412 171 I CB 0.053 37.771 38.000 -0.470 0.000 1.076 171 I HN 0.085 nan 8.210 nan 0.000 0.432 172 F N -0.312 119.656 119.950 0.029 0.000 2.765 172 F HA 0.134 4.663 4.527 0.003 0.000 0.302 172 F C 1.044 176.887 175.800 0.073 0.000 1.111 172 F CA -0.662 57.364 58.000 0.044 0.000 1.359 172 F CB 0.087 39.103 39.000 0.026 0.000 1.097 172 F HN 0.003 nan 8.300 nan 0.000 0.577 173 Q N 0.729 120.684 119.800 0.259 0.000 2.293 173 Q HA 0.162 4.504 4.340 0.003 0.000 0.251 173 Q C 1.088 177.189 176.000 0.169 0.000 0.930 173 Q CA 0.010 55.959 55.803 0.244 0.000 0.893 173 Q CB 2.479 31.455 28.738 0.396 0.000 1.215 173 Q HN 0.084 nan 8.270 nan 0.000 0.425 174 V N 1.176 121.151 119.914 0.102 0.000 2.436 174 V HA -0.018 4.104 4.120 0.003 0.000 0.240 174 V C 0.859 176.933 176.094 -0.032 0.000 1.040 174 V CA 0.856 63.182 62.300 0.043 0.000 1.052 174 V CB -0.057 31.792 31.823 0.044 0.000 0.707 174 V HN 0.704 nan 8.190 nan 0.000 0.469 175 E N 0.814 120.986 120.200 -0.046 0.000 2.316 175 E HA 0.137 4.489 4.350 0.003 0.000 0.275 175 E C 0.554 176.958 176.600 -0.326 0.000 1.029 175 E CA 0.534 56.855 56.400 -0.131 0.000 0.871 175 E CB 1.105 30.760 29.700 -0.076 0.000 1.022 175 E HN 0.529 nan 8.360 nan 0.000 0.418 176 T N -0.219 114.024 114.554 -0.519 0.000 3.058 176 T HA -0.001 4.351 4.350 0.003 0.000 0.278 176 T C 0.796 175.026 174.700 -0.783 0.000 0.974 176 T CA -0.062 61.314 62.100 -1.206 0.000 0.893 176 T CB 0.089 68.296 68.868 -1.101 0.000 1.138 176 T HN 0.501 nan 8.240 nan 0.000 0.529 177 D N 2.029 122.211 120.400 -0.362 0.000 2.310 177 D HA -0.153 4.489 4.640 0.003 0.000 0.212 177 D C 1.610 177.853 176.300 -0.096 0.000 0.965 177 D CA 0.714 54.605 54.000 -0.182 0.000 0.879 177 D CB -0.228 40.505 40.800 -0.112 0.000 0.921 177 D HN 0.481 nan 8.370 nan 0.000 0.510 178 Q N -1.142 118.611 119.800 -0.079 0.000 2.360 178 Q HA 0.060 4.402 4.340 0.003 0.000 0.202 178 Q C 1.225 177.351 176.000 0.210 0.000 0.915 178 Q CA -0.174 55.661 55.803 0.054 0.000 0.943 178 Q CB 0.043 28.817 28.738 0.060 0.000 1.064 178 Q HN 0.198 nan 8.270 nan 0.000 0.511 179 F N 0.986 120.924 119.950 -0.020 0.000 2.075 179 F HA -0.166 4.363 4.527 0.003 0.000 0.297 179 F C 2.407 178.196 175.800 -0.019 0.000 1.113 179 F CA 1.219 59.205 58.000 -0.024 0.000 1.218 179 F CB -1.154 37.831 39.000 -0.025 0.000 0.984 179 F HN 0.019 nan 8.300 nan 0.000 0.472 180 T N -0.309 114.360 114.554 0.192 0.000 2.867 180 T HA -0.173 4.179 4.350 0.003 0.000 0.268 180 T C 1.918 176.659 174.700 0.068 0.000 1.057 180 T CA 1.104 63.263 62.100 0.098 0.000 1.136 180 T CB -0.286 68.618 68.868 0.060 0.000 0.874 180 T HN 0.313 nan 8.240 nan 0.000 0.466 181 Q N 0.550 120.389 119.800 0.065 0.000 2.096 181 Q HA -0.038 4.303 4.340 0.003 0.000 0.204 181 Q C 2.364 178.394 176.000 0.049 0.000 0.982 181 Q CA 1.199 57.031 55.803 0.049 0.000 0.850 181 Q CB -0.455 28.308 28.738 0.042 0.000 0.901 181 Q HN 0.468 nan 8.270 nan 0.000 0.422 182 L N 0.240 121.499 121.223 0.059 0.000 2.017 182 L HA -0.221 4.120 4.340 0.003 0.000 0.208 182 L C 2.349 179.230 176.870 0.019 0.000 1.073 182 L CA 1.036 55.894 54.840 0.030 0.000 0.745 182 L CB -0.421 41.648 42.059 0.017 0.000 0.894 182 L HN 0.266 nan 8.230 nan 0.000 0.432 183 L N -0.606 120.634 121.223 0.027 0.000 2.093 183 L HA -0.212 4.130 4.340 0.003 0.000 0.208 183 L C 2.135 179.022 176.870 0.030 0.000 1.085 183 L CA 0.984 55.834 54.840 0.018 0.000 0.755 183 L CB -0.558 41.514 42.059 0.022 0.000 0.904 183 L HN 0.255 nan 8.230 nan 0.000 0.435 184 D N 0.190 120.612 120.400 0.036 0.000 2.219 184 D HA -0.098 4.544 4.640 0.003 0.000 0.205 184 D C 1.885 178.215 176.300 0.049 0.000 0.970 184 D CA 1.293 55.315 54.000 0.037 0.000 0.851 184 D CB 0.100 40.919 40.800 0.032 0.000 0.943 184 D HN 0.300 nan 8.370 nan 0.000 0.488 185 A N -0.128 122.729 122.820 0.062 0.000 2.345 185 A HA 0.138 4.459 4.320 0.003 0.000 0.225 185 A C 0.443 178.145 177.584 0.196 0.000 1.243 185 A CA 0.296 52.395 52.037 0.102 0.000 0.875 185 A CB 0.004 19.056 19.000 0.087 0.000 0.929 185 A HN 0.051 nan 8.150 nan 0.000 0.502 186 D N -1.597 118.875 120.400 0.120 0.000 3.090 186 D HA -0.144 4.497 4.640 0.003 0.000 0.215 186 D C -0.095 176.178 176.300 -0.046 0.000 1.140 186 D CA 1.437 55.501 54.000 0.106 0.000 0.937 186 D CB -1.303 39.623 40.800 0.210 0.000 1.108 186 D HN 0.659 nan 8.370 nan 0.000 0.420 187 I N -2.576 117.913 120.570 -0.136 0.000 2.797 187 I HA 0.670 4.842 4.170 0.003 0.000 0.307 187 I C 1.108 177.142 176.117 -0.138 0.000 1.033 187 I CA -0.926 60.239 61.300 -0.225 0.000 1.071 187 I CB 2.132 39.868 38.000 -0.440 0.000 1.255 187 I HN -0.172 nan 8.210 nan 0.000 0.445 188 R N 1.741 122.158 120.500 -0.139 0.000 2.707 188 R HA 0.259 4.601 4.340 0.003 0.000 0.101 188 R C -0.376 175.863 176.300 -0.101 0.000 0.851 188 R CA 0.006 56.041 56.100 -0.109 0.000 2.367 188 R CB 0.979 31.227 30.300 -0.088 0.000 1.548 188 R HN 0.467 nan 8.270 nan 0.000 0.505 189 V N 0.309 120.162 119.914 -0.102 0.000 5.014 189 V HA 0.355 4.477 4.120 0.003 0.000 0.822 189 V C -0.210 175.837 176.094 -0.078 0.000 2.349 189 V CA -0.173 62.081 62.300 -0.077 0.000 3.839 189 V CB 0.964 32.752 31.823 -0.058 0.000 0.868 189 V HN 0.380 nan 8.190 nan 0.000 0.659 190 G N -0.039 108.691 108.800 -0.116 0.000 3.042 190 G HA2 0.685 4.647 3.960 0.003 0.000 0.278 190 G HA3 0.685 4.647 3.960 0.003 0.000 0.278 190 G C -0.707 174.131 174.900 -0.102 0.000 1.371 190 G CA -0.632 44.395 45.100 -0.121 0.000 1.009 190 G HN 0.230 nan 8.290 nan 0.000 0.523 191 S N 0.322 115.994 115.700 -0.046 0.000 2.422 191 S HA 0.573 5.045 4.470 0.003 0.000 0.308 191 S C -0.571 174.062 174.600 0.055 0.000 1.097 191 S CA -0.643 57.561 58.200 0.006 0.000 1.099 191 S CB 1.683 64.903 63.200 0.033 0.000 0.976 191 S HN 0.534 nan 8.310 nan 0.000 0.471 192 E N 1.252 121.465 120.200 0.022 0.000 2.343 192 E HA 0.437 4.789 4.350 0.003 0.000 0.270 192 E C -0.955 175.665 176.600 0.033 0.000 0.895 192 E CA -0.834 55.591 56.400 0.042 0.000 0.767 192 E CB 2.568 32.259 29.700 -0.014 0.000 1.248 192 E HN 0.485 nan 8.360 nan 0.000 0.440 193 V N 0.921 120.860 119.914 0.041 0.000 2.686 193 V HA 0.430 4.552 4.120 0.003 0.000 0.295 193 V C -0.496 175.609 176.094 0.018 0.000 1.057 193 V CA 0.017 62.330 62.300 0.022 0.000 1.012 193 V CB 1.476 33.307 31.823 0.014 0.000 1.006 193 V HN 0.713 nan 8.190 nan 0.000 0.477 194 E N 4.746 124.954 120.200 0.014 0.000 2.292 194 E HA 0.678 5.029 4.350 0.003 0.000 0.272 194 E C -1.592 175.021 176.600 0.021 0.000 0.881 194 E CA -0.670 55.740 56.400 0.018 0.000 0.754 194 E CB 2.092 31.801 29.700 0.016 0.000 1.201 194 E HN 0.810 nan 8.360 nan 0.000 0.425 195 I N 1.518 122.106 120.570 0.031 0.000 2.913 195 I HA 0.372 4.544 4.170 0.003 0.000 0.302 195 I C -0.796 175.359 176.117 0.063 0.000 1.246 195 I CA -1.231 60.093 61.300 0.040 0.000 1.010 195 I CB 2.093 40.114 38.000 0.034 0.000 1.259 195 I HN 0.140 nan 8.210 nan 0.000 0.434 196 V N 3.067 123.025 119.914 0.072 0.000 2.427 196 V HA 0.467 4.588 4.120 0.003 0.000 0.286 196 V C -0.539 175.610 176.094 0.091 0.000 1.034 196 V CA -0.285 62.080 62.300 0.108 0.000 0.893 196 V CB 1.405 33.284 31.823 0.094 0.000 0.982 196 V HN 0.696 nan 8.190 nan 0.000 0.452 197 D N 2.290 122.769 120.400 0.131 0.000 2.720 197 D HA 0.508 5.150 4.640 0.003 0.000 0.232 197 D C 0.087 176.429 176.300 0.070 0.000 1.173 197 D CA -0.745 53.312 54.000 0.094 0.000 1.082 197 D CB 0.895 41.753 40.800 0.097 0.000 1.235 197 D HN 0.238 nan 8.370 nan 0.000 0.636 202 I N 3.144 123.603 120.570 -0.185 0.000 2.440 202 I HA 0.386 4.558 4.170 0.003 0.000 0.294 202 I C 0.904 177.016 176.117 -0.008 0.000 0.995 202 I CA -0.287 61.011 61.300 -0.004 0.000 1.306 202 I CB 1.435 39.440 38.000 0.009 0.000 1.407 202 I HN 0.735 nan 8.210 nan 0.000 0.501 203 T N 5.551 120.119 114.554 0.022 0.000 2.856 203 T HA 0.646 4.997 4.350 0.003 0.000 0.283 203 T C -0.774 173.939 174.700 0.021 0.000 1.008 203 T CA -0.732 61.379 62.100 0.018 0.000 0.997 203 T CB 1.415 70.298 68.868 0.025 0.000 0.992 203 T HN 0.288 nan 8.240 nan 0.000 0.454 204 L N 3.004 124.238 121.223 0.018 0.000 2.334 204 L HA 0.648 4.990 4.340 0.003 0.000 0.276 204 L C 0.004 176.895 176.870 0.035 0.000 1.014 204 L CA -0.644 54.209 54.840 0.022 0.000 0.815 204 L CB 2.039 44.105 42.059 0.011 0.000 1.268 204 L HN 0.880 nan 8.230 nan 0.000 0.428 205 S N 1.614 117.342 115.700 0.047 0.000 2.542 205 S HA 0.602 5.073 4.470 0.003 0.000 0.293 205 S C -0.944 173.734 174.600 0.129 0.000 1.089 205 S CA -0.547 57.692 58.200 0.065 0.000 0.961 205 S CB 2.284 65.508 63.200 0.039 0.000 1.062 205 S HN 0.632 nan 8.310 nan 0.000 0.483 206 H N 1.777 120.844 119.070 -0.005 0.000 3.287 206 H HA 0.201 4.758 4.556 0.003 0.000 0.329 206 H C -1.136 174.189 175.328 -0.006 0.000 1.130 206 H CA -0.353 55.691 56.048 -0.007 0.000 1.593 206 H CB -0.143 29.615 29.762 -0.007 0.000 1.916 206 H HN 0.988 nan 8.280 nan 0.000 0.503 207 N N 3.074 121.617 118.700 -0.262 0.000 2.681 207 N HA -0.190 4.552 4.740 0.003 0.000 0.259 207 N C 0.778 176.228 175.510 -0.100 0.000 1.066 207 N CA 0.716 53.635 53.050 -0.219 0.000 0.717 207 N CB -0.826 37.470 38.487 -0.318 0.000 0.885 207 N HN 0.979 nan 8.380 nan 0.000 0.547 208 G N 0.013 108.781 108.800 -0.053 0.000 2.390 208 G HA2 -0.352 3.609 3.960 0.003 0.000 0.299 208 G HA3 -0.352 3.609 3.960 0.003 0.000 0.299 208 G C -0.269 174.626 174.900 -0.009 0.000 1.002 208 G CA 0.585 45.671 45.100 -0.023 0.000 0.979 208 G HN 0.460 nan 8.290 nan 0.000 0.513 209 K N 0.420 120.823 120.400 0.005 0.000 2.578 209 K HA 0.302 4.624 4.320 0.003 0.000 0.250 209 K C -1.278 175.346 176.600 0.039 0.000 0.955 209 K CA -0.757 55.544 56.287 0.024 0.000 0.825 209 K CB 1.627 34.147 32.500 0.034 0.000 1.151 209 K HN 0.130 nan 8.250 nan 0.000 0.432 210 D N 1.761 122.180 120.400 0.031 0.000 2.193 210 D HA 0.281 4.922 4.640 0.003 0.000 0.244 210 D C -0.417 175.902 176.300 0.030 0.000 1.064 210 D CA -0.404 53.616 54.000 0.032 0.000 0.845 210 D CB 2.105 42.921 40.800 0.027 0.000 1.148 210 D HN 0.005 nan 8.370 nan 0.000 0.464 211 V N 2.169 122.102 119.914 0.030 0.000 2.334 211 V HA 0.162 4.283 4.120 0.003 0.000 0.281 211 V C 0.297 176.401 176.094 0.016 0.000 1.016 211 V CA -0.827 61.487 62.300 0.024 0.000 0.832 211 V CB 1.365 33.203 31.823 0.026 0.000 0.999 211 V HN 0.444 nan 8.190 nan 0.000 0.439 212 E N 5.456 125.664 120.200 0.012 0.000 2.070 212 E HA 0.319 4.671 4.350 0.003 0.000 0.282 212 E C -0.618 175.975 176.600 -0.011 0.000 1.104 212 E CA -0.454 55.947 56.400 0.002 0.000 0.876 212 E CB 0.566 30.269 29.700 0.005 0.000 1.055 212 E HN 0.611 nan 8.360 nan 0.000 0.401 213 L N 5.327 126.536 121.223 -0.022 0.000 2.416 213 L HA 0.163 4.505 4.340 0.003 0.000 0.272 213 L C 0.497 177.334 176.870 -0.055 0.000 1.161 213 L CA -0.353 54.470 54.840 -0.028 0.000 0.845 213 L CB 0.328 42.369 42.059 -0.029 0.000 1.119 213 L HN 0.484 nan 8.230 nan 0.000 0.464 214 L N 2.161 123.364 121.223 -0.033 0.000 2.436 214 L HA 0.091 4.433 4.340 0.003 0.000 0.265 214 L C 1.031 177.884 176.870 -0.027 0.000 1.168 214 L CA -0.517 54.302 54.840 -0.036 0.000 0.815 214 L CB 0.707 42.759 42.059 -0.011 0.000 1.109 214 L HN 0.620 nan 8.230 nan 0.000 0.462 215 D N 0.697 121.085 120.400 -0.020 0.000 2.182 215 D HA -0.165 4.476 4.640 0.003 0.000 0.201 215 D C 1.498 177.912 176.300 0.190 0.000 0.986 215 D CA 1.353 55.376 54.000 0.037 0.000 0.847 215 D CB 0.040 40.867 40.800 0.044 0.000 0.942 215 D HN 0.588 nan 8.370 nan 0.000 0.467 216 D N -0.305 120.202 120.400 0.178 0.000 2.117 216 D HA -0.081 4.561 4.640 0.003 0.000 0.197 216 D C 2.101 178.281 176.300 -0.200 0.000 0.987 216 D CA 0.504 54.643 54.000 0.232 0.000 0.829 216 D CB 0.016 40.927 40.800 0.186 0.000 0.961 216 D HN 0.114 nan 8.370 nan 0.000 0.460 217 L N 0.116 121.296 121.223 -0.071 0.000 2.093 217 L HA -0.087 4.254 4.340 0.003 0.000 0.208 217 L C 2.312 179.116 176.870 -0.110 0.000 1.085 217 L CA 0.807 55.592 54.840 -0.092 0.000 0.755 217 L CB -0.249 41.812 42.059 0.003 0.000 0.904 217 L HN 0.058 nan 8.230 nan 0.000 0.435 218 A N -0.413 122.381 122.820 -0.043 0.000 2.019 218 A HA -0.233 4.088 4.320 0.003 0.000 0.219 218 A C 2.060 179.664 177.584 0.033 0.000 1.164 218 A CA 1.639 53.674 52.037 -0.004 0.000 0.644 218 A CB -0.779 18.223 19.000 0.004 0.000 0.805 218 A HN 0.702 nan 8.150 nan 0.000 0.449 219 H N -1.990 117.094 119.070 0.023 0.000 2.551 219 H HA 0.077 4.635 4.556 0.003 0.000 0.266 219 H C 1.198 176.547 175.328 0.035 0.000 0.964 219 H CA 1.401 57.464 56.048 0.025 0.000 1.180 219 H CB -0.391 29.383 29.762 0.019 0.000 1.408 219 H HN 0.400 nan 8.280 nan 0.000 0.563 220 T N 0.972 115.347 114.554 -0.298 0.000 3.039 220 T HA 0.228 4.580 4.350 0.003 0.000 0.250 220 T C 1.231 175.914 174.700 -0.028 0.000 1.052 220 T CA -0.265 61.761 62.100 -0.123 0.000 1.125 220 T CB 0.307 69.103 68.868 -0.119 0.000 0.908 220 T HN 0.098 nan 8.240 nan 0.000 0.473 221 I N 2.703 123.243 120.570 -0.051 0.000 2.683 221 I HA 0.134 4.305 4.170 0.003 0.000 0.286 221 I C 0.437 176.550 176.117 -0.006 0.000 1.175 221 I CA 0.221 61.503 61.300 -0.029 0.000 1.429 221 I CB 0.333 38.312 38.000 -0.035 0.000 1.371 221 I HN 0.007 nan 8.210 nan 0.000 0.569 222 R N 7.322 127.819 120.500 -0.005 0.000 2.740 222 R HA 0.740 5.082 4.340 0.003 0.000 0.282 222 R C -0.619 175.678 176.300 -0.006 0.000 0.969 222 R CA -0.827 55.276 56.100 0.005 0.000 0.918 222 R CB 2.562 32.870 30.300 0.014 0.000 1.175 222 R HN 0.607 nan 8.270 nan 0.000 0.464 223 I N -1.951 118.619 120.570 -0.001 0.000 3.264 223 I HA 0.623 4.794 4.170 0.003 0.000 0.315 223 I C -0.928 175.188 176.117 -0.001 0.000 1.154 223 I CA -0.995 60.302 61.300 -0.006 0.000 0.962 223 I CB 2.546 40.543 38.000 -0.005 0.000 1.265 223 I HN 0.783 nan 8.210 nan 0.000 0.463 224 E N 0.938 121.136 120.200 -0.003 0.000 2.429 224 E HA 0.461 4.813 4.350 0.003 0.000 0.276 224 E C -1.568 175.032 176.600 -0.000 0.000 0.953 224 E CA -0.816 55.584 56.400 -0.001 0.000 0.787 224 E CB 2.372 32.071 29.700 -0.002 0.000 1.307 224 E HN 0.480 nan 8.360 nan 0.000 0.458 225 E N 1.759 121.960 120.200 0.002 0.000 2.055 225 E HA 0.409 4.761 4.350 0.003 0.000 0.274 225 E C -0.459 176.141 176.600 0.001 0.000 0.949 225 E CA -0.265 56.136 56.400 0.002 0.000 0.775 225 E CB 1.003 30.706 29.700 0.004 0.000 1.097 225 E HN 0.550 nan 8.360 nan 0.000 0.404 226 L N 0.000 121.223 121.223 -0.000 0.000 2.949 226 L HA 0.000 4.342 4.340 0.003 0.000 0.249 226 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 226 L CB 0.000 42.060 42.059 0.001 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502