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 3iw3_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.061 176.094 -0.055 0.000 1.182 2 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 2 V CB 0.000 31.864 31.823 0.068 0.000 1.184 3 K N 4.090 124.464 120.400 -0.043 0.000 2.183 3 K HA 0.768 5.086 4.320 -0.003 0.000 0.274 3 K C -0.490 176.088 176.600 -0.037 0.000 1.009 3 K CA -0.452 55.802 56.287 -0.055 0.000 0.888 3 K CB 1.928 34.397 32.500 -0.052 0.000 1.078 3 K HN 0.740 nan 8.250 nan 0.000 0.459 4 V N -0.967 118.913 119.914 -0.058 0.000 3.019 4 V HA 0.960 5.078 4.120 -0.003 0.000 0.317 4 V C -0.699 175.361 176.094 -0.057 0.000 1.094 4 V CA -0.900 61.381 62.300 -0.032 0.000 1.000 4 V CB 1.665 33.470 31.823 -0.030 0.000 1.060 4 V HN 0.820 nan 8.190 nan 0.000 0.443 5 A N 2.084 124.877 122.820 -0.045 0.000 2.572 5 A HA 0.880 5.199 4.320 -0.003 0.000 0.295 5 A C -1.178 176.380 177.584 -0.042 0.000 1.072 5 A CA -0.752 51.207 52.037 -0.131 0.000 0.691 5 A CB 1.632 20.556 19.000 -0.127 0.000 1.291 5 A HN 1.688 nan 8.150 nan 0.000 0.404 6 Y N -0.371 119.936 120.300 0.012 0.000 2.387 6 Y HA 0.752 5.300 4.550 -0.003 0.000 0.330 6 Y C -0.491 175.407 175.900 -0.002 0.000 1.133 6 Y CA -1.432 56.672 58.100 0.007 0.000 1.152 6 Y CB 1.262 39.728 38.460 0.009 0.000 1.215 6 Y HN 0.285 nan 8.280 nan 0.000 0.466 7 V N 3.881 123.922 119.914 0.213 0.000 2.347 7 V HA 0.222 4.340 4.120 -0.003 0.000 0.280 7 V C -0.455 175.742 176.094 0.172 0.000 1.021 7 V CA -0.607 61.787 62.300 0.156 0.000 0.847 7 V CB 1.144 32.995 31.823 0.046 0.000 0.990 7 V HN 0.894 nan 8.190 nan 0.000 0.444 8 Q N 6.708 126.626 119.800 0.197 0.000 2.340 8 Q HA 0.748 5.086 4.340 -0.003 0.000 0.259 8 Q C -0.623 175.416 176.000 0.064 0.000 0.964 8 Q CA -0.486 55.368 55.803 0.085 0.000 0.900 8 Q CB 1.225 29.990 28.738 0.045 0.000 1.228 8 Q HN 0.878 nan 8.270 nan 0.000 0.449 9 M N 1.497 121.122 119.600 0.041 0.000 2.704 9 M HA 0.589 5.067 4.480 -0.003 0.000 0.284 9 M C -1.337 174.980 176.300 0.028 0.000 1.275 9 M CA -1.148 54.182 55.300 0.050 0.000 0.811 9 M CB 1.819 34.465 32.600 0.077 0.000 1.741 9 M HN 0.354 nan 8.290 nan 0.000 0.458 10 N N 1.699 120.421 118.700 0.036 0.000 2.776 10 N HA 0.541 5.279 4.740 -0.003 0.000 0.245 10 N C -2.935 172.592 175.510 0.027 0.000 1.121 10 N CA -1.568 51.494 53.050 0.019 0.000 0.852 10 N CB 0.972 39.479 38.487 0.033 0.000 1.142 10 N HN 0.408 nan 8.380 nan 0.000 0.514 11 P HA 0.072 nan 4.420 nan 0.000 0.268 11 P C -0.647 176.658 177.300 0.009 0.000 1.205 11 P CA 0.024 63.140 63.100 0.027 0.000 0.771 11 P CB 0.517 32.230 31.700 0.022 0.000 0.858 12 Q N 2.576 122.376 119.800 0.000 0.000 2.322 12 Q HA 0.299 4.638 4.340 -0.003 0.000 0.256 12 Q C 0.287 176.285 176.000 -0.003 0.000 0.960 12 Q CA -0.579 55.224 55.803 0.001 0.000 0.934 12 Q CB 1.058 29.789 28.738 -0.012 0.000 1.200 12 Q HN 0.547 nan 8.270 nan 0.000 0.435 13 I N 3.577 124.163 120.570 0.027 0.000 2.775 13 I HA -0.188 3.981 4.170 -0.003 0.000 0.290 13 I C 0.619 176.762 176.117 0.044 0.000 1.203 13 I CA 0.413 61.746 61.300 0.055 0.000 1.433 13 I CB 0.199 38.242 38.000 0.072 0.000 1.354 13 I HN 0.753 nan 8.210 nan 0.000 0.579 14 L N 5.823 127.084 121.223 0.064 0.000 4.232 14 L HA -0.202 4.137 4.340 -0.003 0.000 0.415 14 L C -0.443 176.389 176.870 -0.062 0.000 1.168 14 L CA 0.270 55.114 54.840 0.007 0.000 0.966 14 L CB -1.664 40.406 42.059 0.018 0.000 2.052 14 L HN 0.691 nan 8.230 nan 0.000 0.887 15 E N -0.992 119.148 120.200 -0.099 0.000 3.568 15 E HA 0.259 4.608 4.350 -0.003 0.000 0.213 15 E C -1.623 174.812 176.600 -0.274 0.000 1.197 15 E CA -1.473 54.839 56.400 -0.146 0.000 1.126 15 E CB 0.920 30.562 29.700 -0.097 0.000 1.285 15 E HN 0.116 nan 8.360 nan 0.000 0.418 16 P HA -0.155 nan 4.420 nan 0.000 0.216 16 P C 0.949 177.608 177.300 -1.069 0.000 1.153 16 P CA 1.115 63.734 63.100 -0.801 0.000 0.858 16 P CB 0.485 31.717 31.700 -0.781 0.000 0.789 17 D N -0.381 119.659 120.400 -0.600 0.000 2.144 17 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 17 D C 1.789 177.952 176.300 -0.229 0.000 0.984 17 D CA 1.116 54.910 54.000 -0.342 0.000 0.834 17 D CB -0.338 40.393 40.800 -0.115 0.000 0.955 17 D HN 0.265 nan 8.370 nan 0.000 0.465 18 K N 0.449 120.732 120.400 -0.195 0.000 2.057 18 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 18 K C 1.741 178.294 176.600 -0.079 0.000 1.049 18 K CA 0.738 56.966 56.287 -0.097 0.000 0.931 18 K CB -0.001 32.456 32.500 -0.072 0.000 0.714 18 K HN 0.068 nan 8.250 nan 0.000 0.440 19 N N 0.193 118.792 118.700 -0.168 0.000 2.270 19 N HA -0.113 4.625 4.740 -0.003 0.000 0.181 19 N C 1.722 177.323 175.510 0.152 0.000 1.016 19 N CA 1.096 54.125 53.050 -0.035 0.000 0.870 19 N CB -0.268 38.131 38.487 -0.146 0.000 0.979 19 N HN 0.209 nan 8.380 nan 0.000 0.431 20 Y N 1.294 121.511 120.300 -0.138 0.000 2.181 20 Y HA -0.070 4.478 4.550 -0.003 0.000 0.288 20 Y C 2.814 178.614 175.900 -0.167 0.000 1.146 20 Y CA 0.347 58.122 58.100 -0.541 0.000 1.164 20 Y CB -1.138 36.648 38.460 -1.124 0.000 0.982 20 Y HN 0.032 nan 8.280 nan 0.000 0.515 21 S N -0.255 115.497 115.700 0.086 0.000 2.356 21 S HA -0.207 4.261 4.470 -0.003 0.000 0.223 21 S C 2.242 176.931 174.600 0.149 0.000 1.032 21 S CA 1.685 59.959 58.200 0.125 0.000 1.005 21 S CB -0.174 63.067 63.200 0.069 0.000 0.867 21 S HN 0.282 nan 8.310 nan 0.000 0.449 22 K N 1.732 122.210 120.400 0.131 0.000 2.025 22 K HA 0.189 4.507 4.320 -0.003 0.000 0.207 22 K C 2.059 178.751 176.600 0.153 0.000 1.049 22 K CA 1.650 58.011 56.287 0.123 0.000 0.933 22 K CB -1.175 31.390 32.500 0.107 0.000 0.714 22 K HN 0.324 nan 8.250 nan 0.000 0.438 23 A N 0.865 123.819 122.820 0.223 0.000 1.883 23 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 23 A C 2.219 179.924 177.584 0.202 0.000 1.186 23 A CA 2.061 54.211 52.037 0.187 0.000 0.624 23 A CB -0.781 18.355 19.000 0.226 0.000 0.822 23 A HN 0.608 nan 8.150 nan 0.000 0.444 24 E N -0.150 120.263 120.200 0.354 0.000 2.058 24 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 24 E C 2.091 178.762 176.600 0.119 0.000 0.997 24 E CA 1.656 58.201 56.400 0.242 0.000 0.801 24 E CB -0.161 29.738 29.700 0.332 0.000 0.746 24 E HN 0.629 nan 8.360 nan 0.000 0.450 25 K N 0.375 120.846 120.400 0.119 0.000 2.001 25 K HA -0.193 4.126 4.320 -0.003 0.000 0.214 25 K C 2.253 178.882 176.600 0.049 0.000 1.050 25 K CA 1.764 58.095 56.287 0.074 0.000 0.934 25 K CB -0.206 32.337 32.500 0.072 0.000 0.718 25 K HN 0.193 nan 8.250 nan 0.000 0.443 26 L N 0.673 121.927 121.223 0.052 0.000 2.093 26 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 26 L C 2.441 179.316 176.870 0.009 0.000 1.085 26 L CA 0.781 55.639 54.840 0.031 0.000 0.755 26 L CB -0.299 41.783 42.059 0.039 0.000 0.904 26 L HN 0.239 nan 8.230 nan 0.000 0.435 27 I N -0.133 120.440 120.570 0.005 0.000 2.226 27 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 27 I C 2.524 178.627 176.117 -0.024 0.000 1.100 27 I CA 1.356 62.642 61.300 -0.023 0.000 1.374 27 I CB -0.269 37.701 38.000 -0.049 0.000 1.057 27 I HN 0.185 nan 8.210 nan 0.000 0.413 28 K N 0.640 121.033 120.400 -0.012 0.000 2.063 28 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 28 K C 1.993 178.585 176.600 -0.014 0.000 1.048 28 K CA 1.634 57.912 56.287 -0.014 0.000 0.928 28 K CB -0.205 32.294 32.500 -0.002 0.000 0.713 28 K HN 0.415 nan 8.250 nan 0.000 0.442 29 E N 0.487 120.682 120.200 -0.008 0.000 2.077 29 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 29 E C 2.108 178.691 176.600 -0.028 0.000 0.989 29 E CA 1.069 57.461 56.400 -0.013 0.000 0.800 29 E CB -0.141 29.556 29.700 -0.006 0.000 0.746 29 E HN 0.336 nan 8.360 nan 0.000 0.452 30 A N 0.985 123.785 122.820 -0.034 0.000 1.908 30 A HA -0.233 4.086 4.320 -0.003 0.000 0.218 30 A C 2.293 179.851 177.584 -0.043 0.000 1.181 30 A CA 1.847 53.854 52.037 -0.050 0.000 0.627 30 A CB -0.739 18.229 19.000 -0.053 0.000 0.818 30 A HN 0.219 nan 8.150 nan 0.000 0.445 31 S N -0.564 115.115 115.700 -0.036 0.000 2.359 31 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 31 S C 2.046 176.625 174.600 -0.034 0.000 1.035 31 S CA 1.716 59.895 58.200 -0.034 0.000 1.018 31 S CB -0.295 62.883 63.200 -0.037 0.000 0.876 31 S HN 0.527 nan 8.310 nan 0.000 0.448 32 K N 0.478 120.860 120.400 -0.031 0.000 2.283 32 K HA 0.020 4.338 4.320 -0.003 0.000 0.202 32 K C 1.788 178.370 176.600 -0.030 0.000 1.048 32 K CA 0.850 57.120 56.287 -0.027 0.000 0.948 32 K CB -0.193 32.294 32.500 -0.021 0.000 0.742 32 K HN 0.554 nan 8.250 nan 0.000 0.458 33 Q N -0.746 119.032 119.800 -0.036 0.000 2.320 33 Q HA 0.077 4.415 4.340 -0.003 0.000 0.201 33 Q C 0.592 176.566 176.000 -0.043 0.000 0.910 33 Q CA 0.302 56.081 55.803 -0.040 0.000 0.946 33 Q CB 0.748 29.456 28.738 -0.049 0.000 1.062 33 Q HN 0.475 nan 8.270 nan 0.000 0.503 34 G N 0.138 108.914 108.800 -0.041 0.000 2.176 34 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.232 34 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.232 34 G C 0.229 175.105 174.900 -0.040 0.000 0.986 34 G CA -0.195 44.881 45.100 -0.041 0.000 0.643 34 G HN 0.489 nan 8.290 nan 0.000 0.522 35 A N 0.148 122.945 122.820 -0.039 0.000 2.511 35 A HA 0.586 4.904 4.320 -0.003 0.000 0.242 35 A C 1.252 178.837 177.584 0.002 0.000 1.069 35 A CA 1.110 53.131 52.037 -0.027 0.000 0.763 35 A CB 0.291 19.269 19.000 -0.037 0.000 1.001 35 A HN 0.446 nan 8.150 nan 0.000 0.498 36 Q N 0.488 120.308 119.800 0.032 0.000 2.373 36 Q HA 0.128 4.467 4.340 -0.003 0.000 0.210 36 Q C -0.433 175.700 176.000 0.222 0.000 0.913 36 Q CA 0.299 56.162 55.803 0.100 0.000 0.911 36 Q CB 0.273 29.043 28.738 0.053 0.000 1.040 36 Q HN 0.634 nan 8.270 nan 0.000 0.521 37 L N 0.908 122.223 121.223 0.154 0.000 2.333 37 L HA 0.436 4.774 4.340 -0.003 0.000 0.280 37 L C -1.271 175.646 176.870 0.079 0.000 1.004 37 L CA -0.740 54.189 54.840 0.149 0.000 0.820 37 L CB 1.970 44.087 42.059 0.097 0.000 1.247 37 L HN -0.298 nan 8.230 nan 0.000 0.416 38 V N 5.563 125.521 119.914 0.072 0.000 2.487 38 V HA 0.584 4.703 4.120 -0.003 0.000 0.298 38 V C -0.582 175.537 176.094 0.041 0.000 1.028 38 V CA -0.719 61.601 62.300 0.034 0.000 0.860 38 V CB 1.958 33.782 31.823 0.002 0.000 0.991 38 V HN 0.513 nan 8.190 nan 0.000 0.427 39 V N 6.041 125.990 119.914 0.059 0.000 2.417 39 V HA 0.538 4.656 4.120 -0.003 0.000 0.291 39 V C -0.310 175.819 176.094 0.059 0.000 1.024 39 V CA -0.518 61.827 62.300 0.074 0.000 0.861 39 V CB 1.475 33.367 31.823 0.116 0.000 0.985 39 V HN 0.568 nan 8.190 nan 0.000 0.436 40 L N 6.734 127.969 121.223 0.019 0.000 2.365 40 L HA 0.683 5.021 4.340 -0.003 0.000 0.267 40 L C -2.295 174.609 176.870 0.057 0.000 1.033 40 L CA -1.964 52.868 54.840 -0.013 0.000 0.802 40 L CB 1.218 43.155 42.059 -0.203 0.000 1.267 40 L HN 0.399 nan 8.230 nan 0.000 0.457 41 P HA 0.073 nan 4.420 nan 0.000 0.272 41 P C -0.890 176.505 177.300 0.158 0.000 1.240 41 P CA -0.581 62.564 63.100 0.076 0.000 0.791 41 P CB 0.352 32.074 31.700 0.035 0.000 0.978 42 E N 1.776 122.047 120.200 0.118 0.000 2.481 42 E HA -0.052 4.296 4.350 -0.003 0.000 0.263 42 E C -0.025 176.694 176.600 0.199 0.000 0.992 42 E CA -0.099 56.407 56.400 0.177 0.000 0.938 42 E CB -0.309 29.502 29.700 0.186 0.000 0.933 42 E HN 0.348 nan 8.360 nan 0.000 0.453 43 L N 4.692 126.050 121.223 0.225 0.000 3.739 43 L HA -0.283 4.055 4.340 -0.003 0.000 0.442 43 L C 0.845 177.800 176.870 0.142 0.000 1.241 43 L CA 0.365 55.326 54.840 0.201 0.000 0.819 43 L CB -1.926 40.293 42.059 0.268 0.000 1.679 43 L HN 0.657 nan 8.230 nan 0.000 0.889 44 F N 0.296 120.315 119.950 0.115 0.000 2.325 44 F HA -0.093 4.432 4.527 -0.003 0.000 0.299 44 F C 1.970 177.814 175.800 0.074 0.000 1.090 44 F CA 1.338 59.389 58.000 0.084 0.000 1.392 44 F CB -0.171 38.895 39.000 0.110 0.000 1.053 44 F HN 0.382 nan 8.300 nan 0.000 0.521 45 D N 0.078 119.881 120.400 -0.995 0.000 2.213 45 D HA -0.091 4.548 4.640 -0.003 0.000 0.205 45 D C 1.738 177.805 176.300 -0.389 0.000 0.961 45 D CA 1.605 55.047 54.000 -0.931 0.000 0.853 45 D CB -1.183 39.128 40.800 -0.815 0.000 0.967 45 D HN 0.465 nan 8.370 nan 0.000 0.496 46 T N -4.077 110.392 114.554 -0.142 0.000 2.985 46 T HA 0.466 4.815 4.350 -0.003 0.000 0.254 46 T C 1.264 176.061 174.700 0.162 0.000 1.021 46 T CA 0.283 62.409 62.100 0.043 0.000 0.957 46 T CB 0.292 69.277 68.868 0.195 0.000 1.047 46 T HN 0.472 nan 8.240 nan 0.000 0.511 47 G N 1.087 109.939 108.800 0.087 0.000 2.698 47 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.233 47 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.233 47 G C -0.078 174.829 174.900 0.012 0.000 1.352 47 G CA 0.294 45.427 45.100 0.055 0.000 0.879 47 G HN 0.517 nan 8.290 nan 0.000 0.567 48 Y N 0.028 120.121 120.300 -0.345 0.000 2.784 48 Y HA 0.387 4.936 4.550 -0.003 0.000 0.267 48 Y C 1.617 177.068 175.900 -0.748 0.000 1.117 48 Y CA 0.676 58.535 58.100 -0.402 0.000 1.231 48 Y CB 0.498 38.966 38.460 0.014 0.000 1.441 48 Y HN 0.528 nan 8.280 nan 0.000 0.469 49 N N 1.695 120.290 118.700 -0.175 0.000 3.298 49 N HA 0.125 4.864 4.740 -0.003 0.000 0.292 49 N C -1.597 173.824 175.510 -0.148 0.000 1.271 49 N CA -0.200 52.851 53.050 0.002 0.000 1.184 49 N CB -0.956 37.690 38.487 0.265 0.000 1.452 49 N HN 0.044 nan 8.380 nan 0.000 0.534 50 F N -0.027 119.932 119.950 0.015 0.000 2.459 50 F HA 0.145 4.671 4.527 -0.003 0.000 0.346 50 F C 1.869 177.671 175.800 0.003 0.000 1.128 50 F CA -0.514 57.382 58.000 -0.174 0.000 1.268 50 F CB 0.676 39.233 39.000 -0.739 0.000 1.161 50 F HN 0.233 nan 8.300 nan 0.000 0.583 51 E N 0.074 120.380 120.200 0.177 0.000 2.086 51 E HA -0.010 4.338 4.350 -0.003 0.000 0.190 51 E C 0.473 177.180 176.600 0.178 0.000 0.975 51 E CA 1.031 57.532 56.400 0.168 0.000 0.813 51 E CB 0.201 29.958 29.700 0.095 0.000 0.768 51 E HN 0.711 nan 8.360 nan 0.000 0.457 52 T N -3.514 111.076 114.554 0.059 0.000 2.906 52 T HA 0.401 4.749 4.350 -0.003 0.000 0.295 52 T C 0.574 175.160 174.700 -0.190 0.000 1.075 52 T CA -0.843 61.277 62.100 0.034 0.000 1.005 52 T CB 1.808 70.665 68.868 -0.018 0.000 1.136 52 T HN -0.044 nan 8.240 nan 0.000 0.498 53 R N 0.133 120.607 120.500 -0.044 0.000 2.096 53 R HA -0.088 4.251 4.340 -0.003 0.000 0.235 53 R C 1.677 177.833 176.300 -0.239 0.000 1.127 53 R CA 1.620 57.605 56.100 -0.193 0.000 0.968 53 R CB -0.273 30.034 30.300 0.013 0.000 0.861 53 R HN 0.760 nan 8.270 nan 0.000 0.440 54 E N 0.637 120.753 120.200 -0.141 0.000 2.130 54 E HA -0.241 4.107 4.350 -0.003 0.000 0.196 54 E C 1.719 178.246 176.600 -0.121 0.000 0.998 54 E CA 1.981 58.330 56.400 -0.085 0.000 0.806 54 E CB -0.087 29.575 29.700 -0.062 0.000 0.738 54 E HN 0.630 nan 8.360 nan 0.000 0.459 55 E N 0.126 120.209 120.200 -0.195 0.000 2.150 55 E HA -0.125 4.224 4.350 -0.003 0.000 0.193 55 E C 2.131 178.536 176.600 -0.325 0.000 0.985 55 E CA 1.179 57.464 56.400 -0.192 0.000 0.814 55 E CB -0.265 29.367 29.700 -0.113 0.000 0.752 55 E HN 0.193 nan 8.360 nan 0.000 0.466 56 V N 0.104 119.644 119.914 -0.624 0.000 2.535 56 V HA -0.112 4.007 4.120 -0.003 0.000 0.246 56 V C 1.846 177.712 176.094 -0.381 0.000 1.045 56 V CA 1.114 62.955 62.300 -0.765 0.000 1.058 56 V CB -0.413 30.431 31.823 -1.631 0.000 0.689 56 V HN 0.336 nan 8.190 nan 0.000 0.461 57 F N 1.874 121.588 119.950 -0.394 0.000 2.171 57 F HA -0.132 4.393 4.527 -0.003 0.000 0.300 57 F C 2.361 178.058 175.800 -0.172 0.000 1.090 57 F CA 2.269 60.122 58.000 -0.244 0.000 1.293 57 F CB -0.266 38.612 39.000 -0.203 0.000 1.013 57 F HN 0.432 nan 8.300 nan 0.000 0.486 58 E N 0.804 120.942 120.200 -0.104 0.000 2.153 58 E HA -0.231 4.118 4.350 -0.003 0.000 0.194 58 E C 1.933 178.414 176.600 -0.197 0.000 0.988 58 E CA 1.976 58.298 56.400 -0.129 0.000 0.811 58 E CB -0.492 29.171 29.700 -0.062 0.000 0.746 58 E HN 0.685 nan 8.360 nan 0.000 0.466 59 I N -2.607 117.838 120.570 -0.208 0.000 4.057 59 I HA 0.408 4.576 4.170 -0.003 0.000 0.334 59 I C 0.801 176.810 176.117 -0.179 0.000 1.308 59 I CA -0.386 60.809 61.300 -0.175 0.000 1.125 59 I CB 0.305 38.218 38.000 -0.145 0.000 1.034 59 I HN -0.020 nan 8.210 nan 0.000 0.401 60 A N 2.212 124.892 122.820 -0.233 0.000 2.462 60 A HA 0.343 4.662 4.320 -0.003 0.000 0.243 60 A C -0.045 177.447 177.584 -0.153 0.000 1.076 60 A CA 0.116 52.052 52.037 -0.168 0.000 0.773 60 A CB 0.241 19.141 19.000 -0.167 0.000 1.010 60 A HN 0.443 nan 8.150 nan 0.000 0.493 61 Q N 1.215 120.978 119.800 -0.061 0.000 2.274 61 Q HA 0.298 4.636 4.340 -0.003 0.000 0.260 61 Q C -0.505 175.481 176.000 -0.023 0.000 0.974 61 Q CA -0.437 55.343 55.803 -0.039 0.000 0.876 61 Q CB 1.716 30.464 28.738 0.017 0.000 1.297 61 Q HN 0.730 nan 8.270 nan 0.000 0.446 62 K N 1.512 121.889 120.400 -0.039 0.000 2.355 62 K HA 0.299 4.618 4.320 -0.003 0.000 0.270 62 K C -0.040 176.536 176.600 -0.041 0.000 1.003 62 K CA 0.151 56.421 56.287 -0.028 0.000 0.957 62 K CB 0.487 32.962 32.500 -0.040 0.000 0.939 62 K HN 0.436 nan 8.250 nan 0.000 0.482 63 I N 4.002 124.544 120.570 -0.048 0.000 2.378 63 I HA 0.182 4.351 4.170 -0.003 0.000 0.291 63 I C -1.614 174.354 176.117 -0.248 0.000 0.992 63 I CA -1.906 59.310 61.300 -0.139 0.000 1.154 63 I CB 1.964 39.939 38.000 -0.042 0.000 1.315 63 I HN 0.524 nan 8.210 nan 0.000 0.448 64 P HA 0.203 nan 4.420 nan 0.000 0.266 64 P C 0.390 177.507 177.300 -0.304 0.000 1.381 64 P CA 0.171 62.898 63.100 -0.623 0.000 0.940 64 P CB 0.463 31.381 31.700 -1.303 0.000 1.435 65 E N 0.120 120.210 120.200 -0.184 0.000 2.371 65 E HA 0.120 4.469 4.350 -0.003 0.000 0.194 65 E C 1.463 178.019 176.600 -0.073 0.000 1.012 65 E CA 0.352 56.685 56.400 -0.111 0.000 0.860 65 E CB -0.424 29.229 29.700 -0.079 0.000 0.811 65 E HN 0.251 nan 8.360 nan 0.000 0.502 66 G N 0.229 108.990 108.800 -0.066 0.000 2.557 66 G HA2 0.060 4.019 3.960 -0.003 0.000 0.292 66 G HA3 0.060 4.019 3.960 -0.003 0.000 0.292 66 G C 0.245 175.141 174.900 -0.007 0.000 1.237 66 G CA -0.485 44.597 45.100 -0.030 0.000 0.978 66 G HN 0.003 nan 8.290 nan 0.000 0.498 67 E N -0.901 119.311 120.200 0.021 0.000 2.204 67 E HA -0.101 4.247 4.350 -0.003 0.000 0.194 67 E C 2.509 179.092 176.600 -0.029 0.000 0.989 67 E CA 1.399 57.812 56.400 0.021 0.000 0.824 67 E CB 0.036 29.792 29.700 0.094 0.000 0.756 67 E HN 0.438 nan 8.360 nan 0.000 0.477 68 T N 0.170 114.768 114.554 0.072 0.000 2.812 68 T HA -0.087 4.262 4.350 -0.003 0.000 0.264 68 T C 2.004 176.799 174.700 0.158 0.000 1.042 68 T CA 1.420 63.598 62.100 0.130 0.000 1.140 68 T CB -0.225 68.796 68.868 0.256 0.000 0.870 68 T HN 0.146 nan 8.240 nan 0.000 0.445 69 T N 2.146 116.758 114.554 0.096 0.000 2.777 69 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 69 T C 2.486 177.206 174.700 0.033 0.000 1.040 69 T CA 1.796 63.941 62.100 0.076 0.000 1.141 69 T CB -0.630 68.227 68.868 -0.019 0.000 0.868 69 T HN 0.661 nan 8.240 nan 0.000 0.444 70 T N 0.598 115.154 114.554 0.002 0.000 2.904 70 T HA -0.034 4.314 4.350 -0.003 0.000 0.267 70 T C 1.762 176.449 174.700 -0.021 0.000 1.059 70 T CA 0.616 62.707 62.100 -0.016 0.000 1.137 70 T CB -0.741 68.116 68.868 -0.019 0.000 0.879 70 T HN 0.344 nan 8.240 nan 0.000 0.467 71 F N 2.323 122.162 119.950 -0.185 0.000 2.095 71 F HA 0.091 4.616 4.527 -0.003 0.000 0.298 71 F C 1.872 177.599 175.800 -0.122 0.000 1.104 71 F CA 1.017 58.876 58.000 -0.236 0.000 1.232 71 F CB -0.556 38.099 39.000 -0.576 0.000 0.987 71 F HN 0.080 nan 8.300 nan 0.000 0.475 72 L N -0.275 120.757 121.223 -0.318 0.000 2.093 72 L HA -0.234 4.105 4.340 -0.003 0.000 0.208 72 L C 2.603 179.304 176.870 -0.282 0.000 1.085 72 L CA 1.440 56.046 54.840 -0.390 0.000 0.755 72 L CB -0.630 41.398 42.059 -0.052 0.000 0.904 72 L HN 0.259 nan 8.230 nan 0.000 0.435 73 M N -0.422 119.087 119.600 -0.151 0.000 2.082 73 M HA -0.261 4.217 4.480 -0.003 0.000 0.258 73 M C 1.839 178.043 176.300 -0.160 0.000 1.069 73 M CA 1.739 56.972 55.300 -0.112 0.000 1.102 73 M CB -0.524 32.050 32.600 -0.043 0.000 1.336 73 M HN 0.207 nan 8.290 nan 0.000 0.404 74 D N -0.045 120.241 120.400 -0.190 0.000 2.104 74 D HA -0.131 4.507 4.640 -0.003 0.000 0.194 74 D C 2.092 178.260 176.300 -0.219 0.000 0.994 74 D CA 1.372 55.268 54.000 -0.173 0.000 0.830 74 D CB -0.456 40.263 40.800 -0.134 0.000 0.959 74 D HN 0.173 nan 8.370 nan 0.000 0.452 75 V N 1.440 121.135 119.914 -0.364 0.000 2.343 75 V HA -0.217 3.902 4.120 -0.003 0.000 0.247 75 V C 2.535 178.492 176.094 -0.228 0.000 1.051 75 V CA 1.687 63.791 62.300 -0.326 0.000 1.036 75 V CB -0.861 30.668 31.823 -0.491 0.000 0.654 75 V HN 0.173 nan 8.190 nan 0.000 0.451 76 A N 0.138 122.819 122.820 -0.232 0.000 1.883 76 A HA -0.286 4.032 4.320 -0.003 0.000 0.217 76 A C 2.443 179.917 177.584 -0.183 0.000 1.186 76 A CA 2.246 54.162 52.037 -0.200 0.000 0.624 76 A CB -0.616 18.260 19.000 -0.207 0.000 0.822 76 A HN 0.469 nan 8.150 nan 0.000 0.444 77 R N -0.498 119.906 120.500 -0.160 0.000 2.073 77 R HA -0.172 4.167 4.340 -0.003 0.000 0.234 77 R C 1.432 177.668 176.300 -0.108 0.000 1.134 77 R CA 1.924 57.948 56.100 -0.127 0.000 0.952 77 R CB -0.386 29.854 30.300 -0.101 0.000 0.850 77 R HN 0.490 nan 8.270 nan 0.000 0.433 78 D N -0.675 119.662 120.400 -0.105 0.000 2.144 78 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 78 D C 1.814 178.068 176.300 -0.077 0.000 0.978 78 D CA 2.010 55.962 54.000 -0.080 0.000 0.833 78 D CB -0.196 40.562 40.800 -0.071 0.000 0.961 78 D HN 0.462 nan 8.370 nan 0.000 0.470 79 T N -3.602 110.896 114.554 -0.093 0.000 3.037 79 T HA 0.307 4.655 4.350 -0.003 0.000 0.251 79 T C 1.684 176.331 174.700 -0.088 0.000 1.079 79 T CA 0.724 62.775 62.100 -0.081 0.000 1.067 79 T CB 0.433 69.253 68.868 -0.080 0.000 0.948 79 T HN 0.198 nan 8.240 nan 0.000 0.496 80 G N 1.307 110.037 108.800 -0.116 0.000 2.160 80 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.251 80 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.251 80 G C 0.137 174.955 174.900 -0.137 0.000 1.008 80 G CA 0.368 45.388 45.100 -0.133 0.000 0.724 80 G HN 1.524 nan 8.290 nan 0.000 0.514 81 V N -3.290 116.544 119.914 -0.134 0.000 2.994 81 V HA 0.893 5.011 4.120 -0.003 0.000 0.318 81 V C 0.154 176.169 176.094 -0.132 0.000 1.085 81 V CA -2.213 60.059 62.300 -0.047 0.000 0.998 81 V CB 1.375 33.196 31.823 -0.003 0.000 1.063 81 V HN 0.263 nan 8.190 nan 0.000 0.447 82 Y N 1.609 121.923 120.300 0.022 0.000 2.334 82 Y HA 0.743 5.292 4.550 -0.002 0.000 0.328 82 Y C 0.267 176.162 175.900 -0.008 0.000 1.130 82 Y CA -0.531 57.581 58.100 0.019 0.000 1.163 82 Y CB 1.585 40.089 38.460 0.073 0.000 1.207 82 Y HN 0.515 nan 8.280 nan 0.000 0.471 83 I N 3.148 123.778 120.570 0.099 0.000 2.498 83 I HA 0.416 4.584 4.170 -0.003 0.000 0.290 83 I C -1.230 174.910 176.117 0.037 0.000 1.032 83 I CA -1.021 60.298 61.300 0.033 0.000 1.073 83 I CB 1.910 39.887 38.000 -0.038 0.000 1.251 83 I HN 0.218 nan 8.210 nan 0.000 0.426 84 V N 5.059 125.000 119.914 0.044 0.000 2.409 84 V HA 0.812 4.930 4.120 -0.003 0.000 0.291 84 V C -0.059 176.081 176.094 0.076 0.000 1.020 84 V CA -0.379 61.956 62.300 0.059 0.000 0.848 84 V CB 1.396 33.266 31.823 0.078 0.000 0.990 84 V HN 0.842 nan 8.190 nan 0.000 0.430 85 A N 3.511 126.403 122.820 0.120 0.000 2.422 85 A HA 0.849 5.167 4.320 -0.003 0.000 0.302 85 A C 0.092 177.856 177.584 0.299 0.000 1.041 85 A CA -0.225 51.912 52.037 0.168 0.000 0.708 85 A CB 1.655 20.711 19.000 0.093 0.000 1.257 85 A HN 1.033 nan 8.150 nan 0.000 0.414 86 G N 0.407 109.411 108.800 0.340 0.000 2.380 86 G HA2 0.521 4.480 3.960 -0.003 0.000 0.262 86 G HA3 0.521 4.480 3.960 -0.003 0.000 0.262 86 G C -0.103 175.017 174.900 0.368 0.000 1.243 86 G CA 0.574 45.866 45.100 0.320 0.000 0.865 86 G HN 1.139 nan 8.290 nan 0.000 0.513 87 T N -0.132 114.572 114.554 0.250 0.000 2.932 87 T HA 0.597 4.946 4.350 -0.003 0.000 0.318 87 T C -0.155 174.637 174.700 0.153 0.000 1.265 87 T CA 0.021 62.230 62.100 0.181 0.000 1.036 87 T CB 1.298 70.292 68.868 0.210 0.000 1.209 87 T HN 1.151 nan 8.240 nan 0.000 0.484 88 A N 3.017 125.931 122.820 0.157 0.000 2.454 88 A HA 0.511 4.829 4.320 -0.003 0.000 0.260 88 A C 0.231 177.922 177.584 0.179 0.000 1.106 88 A CA -0.271 51.905 52.037 0.232 0.000 0.780 88 A CB 0.019 19.178 19.000 0.265 0.000 1.044 88 A HN 0.802 nan 8.150 nan 0.000 0.498 89 E N 2.636 122.973 120.200 0.229 0.000 2.133 89 E HA 0.276 4.624 4.350 -0.003 0.000 0.274 89 E C -0.540 176.175 176.600 0.191 0.000 0.930 89 E CA -0.538 55.979 56.400 0.196 0.000 0.770 89 E CB 0.687 30.526 29.700 0.230 0.000 1.104 89 E HN 0.604 nan 8.360 nan 0.000 0.403 90 K N 3.963 124.408 120.400 0.076 0.000 2.227 90 K HA 0.127 4.445 4.320 -0.003 0.000 0.280 90 K C -1.192 175.460 176.600 0.086 0.000 1.041 90 K CA -0.431 55.869 56.287 0.022 0.000 0.905 90 K CB 0.853 33.246 32.500 -0.178 0.000 1.068 90 K HN 0.335 nan 8.250 nan 0.000 0.470 91 D N 3.854 124.340 120.400 0.144 0.000 2.358 91 D HA 0.311 4.950 4.640 -0.003 0.000 0.253 91 D C 0.460 176.841 176.300 0.135 0.000 1.288 91 D CA 0.681 54.776 54.000 0.158 0.000 0.950 91 D CB 0.872 41.846 40.800 0.290 0.000 1.197 91 D HN 0.822 nan 8.370 nan 0.000 0.550 92 G N 4.400 113.263 108.800 0.104 0.000 2.591 92 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.298 92 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.298 92 G C 0.736 175.747 174.900 0.185 0.000 1.195 92 G CA 0.501 45.668 45.100 0.111 0.000 0.989 92 G HN 0.515 nan 8.290 nan 0.000 0.551 93 D N 0.467 120.945 120.400 0.129 0.000 2.355 93 D HA 0.276 4.915 4.640 -0.003 0.000 0.218 93 D C 1.256 177.593 176.300 0.062 0.000 1.004 93 D CA 0.986 55.040 54.000 0.091 0.000 0.880 93 D CB 0.388 41.167 40.800 -0.034 0.000 0.911 93 D HN 0.708 nan 8.370 nan 0.000 0.528 94 V N -0.625 119.344 119.914 0.093 0.000 2.975 94 V HA 0.562 4.680 4.120 -0.003 0.000 0.318 94 V C -0.961 175.141 176.094 0.013 0.000 1.077 94 V CA -0.776 61.500 62.300 -0.040 0.000 1.000 94 V CB 2.219 33.929 31.823 -0.187 0.000 1.066 94 V HN -0.129 nan 8.190 nan 0.000 0.452 95 L N 4.019 125.183 121.223 -0.097 0.000 2.385 95 L HA 0.607 4.945 4.340 -0.003 0.000 0.273 95 L C -1.415 175.456 176.870 0.002 0.000 0.990 95 L CA -0.472 54.406 54.840 0.062 0.000 0.821 95 L CB 2.076 44.225 42.059 0.149 0.000 1.279 95 L HN 0.711 nan 8.230 nan 0.000 0.412 96 Y N 0.905 121.409 120.300 0.341 0.000 2.549 96 Y HA 0.344 4.892 4.550 -0.003 0.000 0.339 96 Y C 0.308 176.239 175.900 0.052 0.000 1.053 96 Y CA -0.849 57.391 58.100 0.233 0.000 1.105 96 Y CB 1.470 39.970 38.460 0.066 0.000 1.258 96 Y HN 0.432 nan 8.280 nan 0.000 0.478 97 N N 1.297 119.888 118.700 -0.182 0.000 2.500 97 N HA 0.283 5.021 4.740 -0.003 0.000 0.236 97 N C -1.383 174.044 175.510 -0.138 0.000 1.022 97 N CA 0.131 52.829 53.050 -0.586 0.000 0.935 97 N CB 0.523 38.376 38.487 -1.058 0.000 1.147 97 N HN 0.611 nan 8.380 nan 0.000 0.512 98 S N 0.936 116.634 115.700 -0.004 0.000 2.726 98 S HA 0.919 5.388 4.470 -0.003 0.000 0.308 98 S C -0.891 173.805 174.600 0.160 0.000 1.115 98 S CA -0.736 57.499 58.200 0.058 0.000 0.965 98 S CB 1.661 64.912 63.200 0.084 0.000 1.145 98 S HN 0.679 nan 8.310 nan 0.000 0.532 99 A N 0.844 123.793 122.820 0.215 0.000 2.398 99 A HA 0.754 5.072 4.320 -0.003 0.000 0.301 99 A C -1.021 176.693 177.584 0.217 0.000 1.041 99 A CA -0.645 51.545 52.037 0.255 0.000 0.711 99 A CB 1.309 20.502 19.000 0.322 0.000 1.240 99 A HN 0.658 nan 8.150 nan 0.000 0.420 100 V N 3.005 123.038 119.914 0.199 0.000 2.547 100 V HA 0.722 4.841 4.120 -0.003 0.000 0.299 100 V C -0.838 175.284 176.094 0.047 0.000 1.040 100 V CA -0.370 62.038 62.300 0.181 0.000 0.913 100 V CB 1.758 33.741 31.823 0.266 0.000 0.992 100 V HN 0.759 nan 8.190 nan 0.000 0.449 101 V N 7.183 127.016 119.914 -0.136 0.000 2.378 101 V HA 0.593 4.711 4.120 -0.003 0.000 0.288 101 V C -0.129 175.850 176.094 -0.192 0.000 1.016 101 V CA -0.231 61.911 62.300 -0.263 0.000 0.840 101 V CB 1.416 32.811 31.823 -0.715 0.000 0.994 101 V HN 0.929 nan 8.190 nan 0.000 0.431 102 V N 2.288 122.170 119.914 -0.054 0.000 3.001 102 V HA 1.115 5.234 4.120 -0.003 0.000 0.314 102 V C 0.125 176.196 176.094 -0.040 0.000 1.099 102 V CA -0.303 61.978 62.300 -0.032 0.000 0.989 102 V CB 1.949 33.783 31.823 0.018 0.000 1.040 102 V HN 0.897 nan 8.190 nan 0.000 0.434 103 G N 0.848 109.578 108.800 -0.117 0.000 2.658 103 G HA2 0.692 4.651 3.960 -0.003 0.000 0.292 103 G HA3 0.692 4.651 3.960 -0.003 0.000 0.292 103 G C -2.494 172.189 174.900 -0.362 0.000 1.320 103 G CA -1.633 43.220 45.100 -0.412 0.000 0.933 103 G HN 0.544 nan 8.290 nan 0.000 0.476 104 P HA -0.060 nan 4.420 nan 0.000 0.222 104 P C 1.365 178.563 177.300 -0.169 0.000 1.142 104 P CA 0.895 63.822 63.100 -0.289 0.000 0.788 104 P CB 0.248 31.767 31.700 -0.302 0.000 0.767 105 R N -1.764 118.653 120.500 -0.139 0.000 2.397 105 R HA 0.435 4.774 4.340 -0.003 0.000 0.241 105 R C 0.927 177.211 176.300 -0.026 0.000 0.914 105 R CA 0.442 56.506 56.100 -0.060 0.000 1.071 105 R CB 0.616 30.901 30.300 -0.024 0.000 1.116 105 R HN 0.187 nan 8.270 nan 0.000 0.524 106 G N 0.979 109.759 108.800 -0.032 0.000 2.346 106 G HA2 -0.133 3.826 3.960 -0.003 0.000 0.294 106 G HA3 -0.133 3.826 3.960 -0.003 0.000 0.294 106 G C -1.534 173.409 174.900 0.072 0.000 1.294 106 G CA -1.002 44.117 45.100 0.031 0.000 0.962 106 G HN 0.073 nan 8.290 nan 0.000 0.508 107 F N 0.865 120.801 119.950 -0.024 0.000 2.484 107 F HA 0.665 5.191 4.527 -0.003 0.000 0.360 107 F C 1.269 177.066 175.800 -0.006 0.000 1.101 107 F CA -0.197 57.791 58.000 -0.021 0.000 1.251 107 F CB 0.447 39.442 39.000 -0.009 0.000 1.132 107 F HN 0.388 nan 8.300 nan 0.000 0.570 108 I N 3.177 123.277 120.570 -0.783 0.000 3.136 108 I HA 0.385 4.553 4.170 -0.003 0.000 0.262 108 I C 1.139 176.665 176.117 -0.984 0.000 1.132 108 I CA 0.504 61.419 61.300 -0.642 0.000 1.450 108 I CB 0.065 37.862 38.000 -0.338 0.000 1.315 108 I HN 0.751 nan 8.210 nan 0.000 0.460 109 G N 1.033 109.004 108.800 -1.381 0.000 2.340 109 G HA2 0.416 4.375 3.960 -0.003 0.000 0.299 109 G HA3 0.416 4.375 3.960 -0.003 0.000 0.299 109 G C -1.874 172.774 174.900 -0.420 0.000 1.291 109 G CA -0.589 44.016 45.100 -0.826 0.000 0.841 109 G HN 0.122 nan 8.290 nan 0.000 0.500 110 K N -1.616 118.850 120.400 0.110 0.000 2.536 110 K HA 0.740 5.058 4.320 -0.003 0.000 0.269 110 K C -2.136 174.705 176.600 0.401 0.000 0.965 110 K CA -1.093 55.335 56.287 0.234 0.000 0.860 110 K CB 2.726 35.399 32.500 0.288 0.000 1.423 110 K HN 0.850 nan 8.250 nan 0.000 0.438 111 Y N 0.815 121.239 120.300 0.207 0.000 2.477 111 Y HA 0.497 5.046 4.550 -0.003 0.000 0.347 111 Y C -1.458 174.483 175.900 0.068 0.000 0.981 111 Y CA -0.860 57.339 58.100 0.165 0.000 1.033 111 Y CB 2.253 40.858 38.460 0.242 0.000 1.245 111 Y HN 0.657 nan 8.280 nan 0.000 0.455 112 R N 4.543 124.459 120.500 -0.974 0.000 2.387 112 R HA 0.306 4.644 4.340 -0.003 0.000 0.314 112 R C -0.897 174.760 176.300 -1.071 0.000 0.958 112 R CA -1.127 54.502 56.100 -0.785 0.000 0.846 112 R CB 1.575 31.519 30.300 -0.594 0.000 1.147 112 R HN 0.631 nan 8.270 nan 0.000 0.447 113 K N 3.477 123.564 120.400 -0.522 0.000 2.453 113 K HA -0.042 4.276 4.320 -0.003 0.000 0.280 113 K C 0.600 177.123 176.600 -0.129 0.000 1.045 113 K CA 0.242 56.430 56.287 -0.165 0.000 1.059 113 K CB 0.454 33.014 32.500 0.100 0.000 0.901 113 K HN 0.609 nan 8.250 nan 0.000 0.475 114 I N 3.193 123.708 120.570 -0.092 0.000 2.406 114 I HA -0.141 4.027 4.170 -0.003 0.000 0.249 114 I C 0.215 176.148 176.117 -0.307 0.000 1.122 114 I CA 0.659 61.774 61.300 -0.309 0.000 1.431 114 I CB -0.009 37.634 38.000 -0.594 0.000 1.087 114 I HN 0.619 nan 8.210 nan 0.000 0.424 115 H N 1.208 120.318 119.070 0.067 0.000 2.691 115 H HA 0.427 4.981 4.556 -0.003 0.000 0.281 115 H C -0.556 174.999 175.328 0.377 0.000 1.121 115 H CA -0.471 55.619 56.048 0.070 0.000 1.254 115 H CB 0.436 30.061 29.762 -0.228 0.000 1.390 115 H HN 0.022 nan 8.280 nan 0.000 0.491 116 L N 2.816 124.272 121.223 0.388 0.000 2.426 116 L HA 0.136 4.474 4.340 -0.003 0.000 0.271 116 L C -0.043 177.105 176.870 0.464 0.000 1.169 116 L CA -0.119 54.953 54.840 0.388 0.000 0.836 116 L CB 0.462 42.659 42.059 0.230 0.000 1.112 116 L HN 0.486 nan 8.230 nan 0.000 0.465 117 F N 2.931 123.023 119.950 0.238 0.000 2.420 117 F HA 0.287 4.812 4.527 -0.003 0.000 0.342 117 F C 0.593 176.424 175.800 0.052 0.000 1.113 117 F CA -0.132 57.850 58.000 -0.031 0.000 1.059 117 F CB 0.566 39.518 39.000 -0.080 0.000 1.128 117 F HN 0.448 nan 8.300 nan 0.000 0.475 118 Y N 3.707 123.398 120.300 -1.016 0.000 2.790 118 Y HA -0.481 4.068 4.550 -0.003 0.000 0.466 118 Y C 1.807 177.392 175.900 -0.524 0.000 1.130 118 Y CA 2.035 59.639 58.100 -0.827 0.000 2.703 118 Y CB -0.621 37.227 38.460 -1.020 0.000 1.159 118 Y HN 0.696 nan 8.280 nan 0.000 0.625 119 R N 0.958 121.047 120.500 -0.686 0.000 2.328 119 R HA -0.090 4.248 4.340 -0.003 0.000 0.207 119 R C 1.847 177.812 176.300 -0.559 0.000 1.056 119 R CA 1.042 56.695 56.100 -0.746 0.000 1.016 119 R CB -0.312 29.785 30.300 -0.338 0.000 0.872 119 R HN 0.626 nan 8.270 nan 0.000 0.471 120 E N 0.857 120.968 120.200 -0.149 0.000 2.160 120 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 120 E C 1.354 177.959 176.600 0.008 0.000 0.991 120 E CA 1.135 57.647 56.400 0.185 0.000 0.810 120 E CB 0.059 29.992 29.700 0.389 0.000 0.742 120 E HN 0.305 nan 8.360 nan 0.000 0.466 121 K N -0.139 120.096 120.400 -0.275 0.000 2.362 121 K HA -0.082 4.237 4.320 -0.003 0.000 0.200 121 K C 1.267 177.703 176.600 -0.274 0.000 1.046 121 K CA 0.611 56.746 56.287 -0.252 0.000 0.952 121 K CB 0.043 32.335 32.500 -0.348 0.000 0.753 121 K HN 0.093 nan 8.250 nan 0.000 0.466 122 F N -0.869 118.775 119.950 -0.509 0.000 2.710 122 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 122 F C 1.229 176.706 175.800 -0.539 0.000 1.137 122 F CA 0.427 58.051 58.000 -0.627 0.000 1.444 122 F CB 0.016 38.448 39.000 -0.947 0.000 1.111 122 F HN -0.073 nan 8.300 nan 0.000 0.580 123 F N -2.599 117.325 119.950 -0.043 0.000 2.640 123 F HA 0.280 4.806 4.527 -0.003 0.000 0.285 123 F C 0.322 175.841 175.800 -0.468 0.000 1.031 123 F CA -0.844 56.940 58.000 -0.361 0.000 1.240 123 F CB -0.582 38.004 39.000 -0.691 0.000 1.011 123 F HN -0.398 nan 8.300 nan 0.000 0.656 124 F N 0.848 120.906 119.950 0.181 0.000 2.458 124 F HA 0.519 5.045 4.527 -0.003 0.000 0.330 124 F C 0.349 176.145 175.800 -0.007 0.000 1.082 124 F CA -1.559 56.491 58.000 0.084 0.000 0.995 124 F CB 0.955 40.044 39.000 0.147 0.000 1.170 124 F HN -0.298 nan 8.300 nan 0.000 0.478 125 E N 3.261 123.519 120.200 0.097 0.000 2.331 125 E HA 0.356 4.704 4.350 -0.003 0.000 0.272 125 E C -2.668 174.033 176.600 0.169 0.000 1.036 125 E CA -2.231 54.177 56.400 0.014 0.000 0.864 125 E CB 0.791 30.347 29.700 -0.239 0.000 1.035 125 E HN 0.113 nan 8.360 nan 0.000 0.408 126 P HA 0.134 nan 4.420 nan 0.000 0.268 126 P C -0.389 176.986 177.300 0.125 0.000 1.205 126 P CA 0.012 63.173 63.100 0.102 0.000 0.771 126 P CB 0.792 32.510 31.700 0.031 0.000 0.858 127 G N 1.911 110.709 108.800 -0.004 0.000 2.491 127 G HA2 0.227 4.185 3.960 -0.003 0.000 0.238 127 G HA3 0.227 4.185 3.960 -0.003 0.000 0.238 127 G C -0.049 174.733 174.900 -0.197 0.000 1.277 127 G CA -0.317 44.683 45.100 -0.167 0.000 0.851 127 G HN 0.590 nan 8.290 nan 0.000 0.573 128 D N 0.294 120.546 120.400 -0.248 0.000 2.620 128 D HA 0.027 4.666 4.640 -0.003 0.000 0.260 128 D C 1.142 177.333 176.300 -0.181 0.000 1.367 128 D CA -0.228 53.669 54.000 -0.171 0.000 0.805 128 D CB -0.224 40.532 40.800 -0.074 0.000 1.096 128 D HN 0.344 nan 8.370 nan 0.000 0.488 129 L N -0.037 121.051 121.223 -0.225 0.000 2.693 129 L HA 0.493 4.832 4.340 -0.003 0.000 0.235 129 L C 1.162 177.968 176.870 -0.106 0.000 1.127 129 L CA 0.103 54.858 54.840 -0.142 0.000 0.914 129 L CB 0.065 42.055 42.059 -0.116 0.000 1.193 129 L HN 0.288 nan 8.230 nan 0.000 0.502 130 G N 0.609 109.306 108.800 -0.172 0.000 2.750 130 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.228 130 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.228 130 G C -0.643 174.172 174.900 -0.142 0.000 1.367 130 G CA -0.654 44.339 45.100 -0.179 0.000 0.871 130 G HN -0.009 nan 8.290 nan 0.000 0.560 131 F N 1.928 121.929 119.950 0.085 0.000 2.375 131 F HA 0.507 5.033 4.527 -0.002 0.000 0.362 131 F C 1.492 177.250 175.800 -0.069 0.000 1.129 131 F CA -0.173 57.842 58.000 0.024 0.000 1.154 131 F CB 1.020 39.999 39.000 -0.035 0.000 1.205 131 F HN 0.294 nan 8.300 nan 0.000 0.513 132 R N 2.336 122.862 120.500 0.043 0.000 2.474 132 R HA 0.695 5.033 4.340 -0.003 0.000 0.295 132 R C -1.139 174.914 176.300 -0.411 0.000 0.980 132 R CA -0.956 54.991 56.100 -0.254 0.000 0.934 132 R CB 2.246 32.289 30.300 -0.428 0.000 1.101 132 R HN 0.281 nan 8.270 nan 0.000 0.469 133 V N 4.173 123.799 119.914 -0.479 0.000 2.448 133 V HA 0.383 4.501 4.120 -0.003 0.000 0.295 133 V C -0.788 175.016 176.094 -0.484 0.000 1.025 133 V CA -0.666 61.425 62.300 -0.349 0.000 0.859 133 V CB 1.225 32.961 31.823 -0.145 0.000 0.988 133 V HN 0.513 nan 8.190 nan 0.000 0.431 134 F N 2.433 122.357 119.950 -0.043 0.000 2.404 134 F HA 0.421 4.946 4.527 -0.002 0.000 0.354 134 F C 0.435 176.173 175.800 -0.104 0.000 1.122 134 F CA -0.666 57.295 58.000 -0.065 0.000 1.080 134 F CB 1.117 40.077 39.000 -0.066 0.000 1.131 134 F HN 0.383 nan 8.300 nan 0.000 0.471 135 D N 4.307 124.737 120.400 0.051 0.000 2.339 135 D HA 0.202 4.841 4.640 -0.003 0.000 0.241 135 D C 0.578 176.842 176.300 -0.059 0.000 1.183 135 D CA 0.048 54.027 54.000 -0.036 0.000 0.859 135 D CB 0.937 41.719 40.800 -0.030 0.000 1.067 135 D HN 0.550 nan 8.370 nan 0.000 0.484 136 L N 2.960 124.056 121.223 -0.211 0.000 2.591 136 L HA 0.218 4.556 4.340 -0.003 0.000 0.228 136 L C 1.869 178.643 176.870 -0.161 0.000 1.133 136 L CA 0.274 54.940 54.840 -0.290 0.000 0.880 136 L CB -0.308 41.265 42.059 -0.810 0.000 1.033 136 L HN 0.714 nan 8.230 nan 0.000 0.450 137 G N 1.739 110.474 108.800 -0.108 0.000 3.909 137 G HA2 -0.437 3.521 3.960 -0.003 0.000 0.218 137 G HA3 -0.437 3.521 3.960 -0.003 0.000 0.218 137 G C 0.706 175.619 174.900 0.022 0.000 1.404 137 G CA 0.615 45.723 45.100 0.013 0.000 0.905 137 G HN 0.363 nan 8.290 nan 0.000 0.589 138 F N 1.786 121.693 119.950 -0.071 0.000 2.558 138 F HA 0.640 5.166 4.527 -0.003 0.000 0.298 138 F C 1.004 176.756 175.800 -0.079 0.000 1.119 138 F CA 0.937 58.895 58.000 -0.070 0.000 1.451 138 F CB -0.105 38.849 39.000 -0.077 0.000 1.091 138 F HN 0.699 nan 8.300 nan 0.000 0.563 139 M N -0.982 118.216 119.600 -0.668 0.000 2.790 139 M HA 0.456 4.935 4.480 -0.003 0.000 0.272 139 M C -1.816 174.238 176.300 -0.409 0.000 1.168 139 M CA -0.930 54.083 55.300 -0.479 0.000 0.829 139 M CB 2.144 34.443 32.600 -0.502 0.000 1.675 139 M HN -0.230 nan 8.290 nan 0.000 0.505 140 K N 1.701 121.967 120.400 -0.222 0.000 2.213 140 K HA 0.695 5.014 4.320 -0.003 0.000 0.270 140 K C -1.449 175.093 176.600 -0.097 0.000 1.002 140 K CA -0.778 55.425 56.287 -0.139 0.000 0.868 140 K CB 2.412 34.866 32.500 -0.077 0.000 1.093 140 K HN 0.552 nan 8.250 nan 0.000 0.454 141 V N 2.525 122.412 119.914 -0.045 0.000 2.357 141 V HA 0.332 4.450 4.120 -0.003 0.000 0.284 141 V C 0.522 176.685 176.094 0.116 0.000 1.018 141 V CA -0.949 61.366 62.300 0.025 0.000 0.841 141 V CB 1.384 33.221 31.823 0.023 0.000 0.991 141 V HN 0.919 nan 8.190 nan 0.000 0.437 142 G N 3.370 112.212 108.800 0.069 0.000 2.476 142 G HA2 0.584 4.543 3.960 -0.003 0.000 0.286 142 G HA3 0.584 4.543 3.960 -0.003 0.000 0.286 142 G C -0.851 174.112 174.900 0.105 0.000 1.177 142 G CA -0.368 44.769 45.100 0.061 0.000 0.870 142 G HN 0.569 nan 8.290 nan 0.000 0.528 143 V N 2.235 122.199 119.914 0.083 0.000 2.588 143 V HA 0.703 4.821 4.120 -0.003 0.000 0.304 143 V C 0.172 176.126 176.094 -0.233 0.000 1.042 143 V CA -0.560 61.766 62.300 0.044 0.000 0.877 143 V CB 1.350 33.293 31.823 0.201 0.000 0.996 143 V HN 1.006 nan 8.190 nan 0.000 0.425 144 M N 4.272 123.841 119.600 -0.052 0.000 2.618 144 M HA 0.816 5.295 4.480 -0.003 0.000 0.281 144 M C -1.858 174.683 176.300 0.402 0.000 1.267 144 M CA -0.587 54.719 55.300 0.010 0.000 0.845 144 M CB 2.616 35.281 32.600 0.108 0.000 1.732 144 M HN 0.386 nan 8.290 nan 0.000 0.461 148 D N 2.490 123.135 120.400 0.408 0.000 2.190 148 D HA -0.221 4.417 4.640 -0.003 0.000 0.200 148 D C 2.122 178.490 176.300 0.114 0.000 0.992 148 D CA 1.968 56.172 54.000 0.340 0.000 0.854 148 D CB -0.652 40.473 40.800 0.542 0.000 0.936 148 D HN 0.703 nan 8.370 nan 0.000 0.462 149 W N 0.563 121.941 121.300 0.130 0.000 2.331 149 W HA -0.225 4.433 4.660 -0.003 0.000 0.291 149 W C 1.728 178.212 176.519 -0.057 0.000 1.214 149 W CA 0.155 57.480 57.345 -0.033 0.000 1.228 149 W CB -1.401 28.070 29.460 0.018 0.000 1.135 149 W HN -0.069 nan 8.180 nan 0.000 0.537 150 F N 1.209 120.293 119.950 -1.444 0.000 2.234 150 F HA 0.072 4.598 4.527 -0.002 0.000 0.299 150 F C 0.534 175.618 175.800 -1.194 0.000 1.087 150 F CA 0.709 57.587 58.000 -1.870 0.000 1.340 150 F CB -0.509 37.285 39.000 -2.010 0.000 1.031 150 F HN -0.340 nan 8.300 nan 0.000 0.500 151 F N 2.334 121.903 119.950 -0.634 0.000 2.390 151 F HA 0.288 4.814 4.527 -0.003 0.000 0.361 151 F C -1.358 174.241 175.800 -0.335 0.000 1.124 151 F CA -2.466 55.253 58.000 -0.469 0.000 1.149 151 F CB 0.250 38.891 39.000 -0.598 0.000 1.160 151 F HN -0.174 nan 8.300 nan 0.000 0.501 152 P HA -0.152 nan 4.420 nan 0.000 0.225 152 P C 0.752 178.000 177.300 -0.087 0.000 1.148 152 P CA 1.207 64.234 63.100 -0.123 0.000 0.779 152 P CB 0.271 31.899 31.700 -0.121 0.000 0.780 153 E N -0.145 120.034 120.200 -0.035 0.000 2.204 153 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 153 E C 2.155 178.624 176.600 -0.218 0.000 0.989 153 E CA 1.048 57.413 56.400 -0.057 0.000 0.824 153 E CB -0.627 29.075 29.700 0.004 0.000 0.756 153 E HN 0.245 nan 8.360 nan 0.000 0.477 154 S N 0.877 116.403 115.700 -0.290 0.000 2.363 154 S HA -0.228 4.241 4.470 -0.003 0.000 0.218 154 S C 2.205 176.389 174.600 -0.693 0.000 1.035 154 S CA 1.176 58.881 58.200 -0.826 0.000 1.043 154 S CB -0.631 62.304 63.200 -0.442 0.000 0.986 154 S HN 0.445 nan 8.310 nan 0.000 0.423 155 A N 1.810 124.421 122.820 -0.347 0.000 1.940 155 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 155 A C 2.085 179.563 177.584 -0.176 0.000 1.176 155 A CA 2.120 54.022 52.037 -0.226 0.000 0.631 155 A CB -0.608 18.317 19.000 -0.126 0.000 0.814 155 A HN 0.374 nan 8.150 nan 0.000 0.446 156 R N -0.307 120.096 120.500 -0.162 0.000 2.081 156 R HA -0.081 4.258 4.340 -0.003 0.000 0.235 156 R C 2.060 178.276 176.300 -0.140 0.000 1.131 156 R CA 2.522 58.559 56.100 -0.105 0.000 0.960 156 R CB -1.324 28.927 30.300 -0.082 0.000 0.856 156 R HN 0.420 nan 8.270 nan 0.000 0.436 157 T N 1.203 115.633 114.554 -0.205 0.000 2.746 157 T HA -0.074 4.275 4.350 -0.003 0.000 0.267 157 T C 1.719 176.346 174.700 -0.122 0.000 1.039 157 T CA 1.577 63.581 62.100 -0.159 0.000 1.142 157 T CB -0.187 68.590 68.868 -0.152 0.000 0.866 157 T HN 0.144 nan 8.240 nan 0.000 0.444 158 L N 0.739 121.858 121.223 -0.174 0.000 2.017 158 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 158 L C 3.079 179.935 176.870 -0.023 0.000 1.073 158 L CA 1.280 56.067 54.840 -0.089 0.000 0.745 158 L CB -0.714 41.276 42.059 -0.114 0.000 0.894 158 L HN 0.237 nan 8.230 nan 0.000 0.432 159 A N 0.063 122.888 122.820 0.008 0.000 1.902 159 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 159 A C 2.243 179.966 177.584 0.232 0.000 1.181 159 A CA 1.403 53.530 52.037 0.151 0.000 0.623 159 A CB -0.713 18.426 19.000 0.231 0.000 0.818 159 A HN 0.369 nan 8.150 nan 0.000 0.443 160 L N -0.948 120.272 121.223 -0.006 0.000 2.201 160 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 160 L C 1.747 178.594 176.870 -0.039 0.000 1.105 160 L CA 1.122 55.836 54.840 -0.211 0.000 0.775 160 L CB -0.210 41.645 42.059 -0.341 0.000 0.913 160 L HN 0.309 nan 8.230 nan 0.000 0.440 161 K N -0.020 120.373 120.400 -0.012 0.000 2.469 161 K HA 0.179 4.497 4.320 -0.003 0.000 0.201 161 K C 0.981 177.591 176.600 0.016 0.000 1.028 161 K CA 0.537 56.819 56.287 -0.009 0.000 1.170 161 K CB 0.395 32.874 32.500 -0.035 0.000 0.874 161 K HN 0.336 nan 8.250 nan 0.000 0.507 162 G N 1.267 110.112 108.800 0.075 0.000 2.132 162 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.234 162 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.234 162 G C 0.227 175.146 174.900 0.031 0.000 0.989 162 G CA -0.012 45.129 45.100 0.068 0.000 0.676 162 G HN 0.453 nan 8.290 nan 0.000 0.522 163 A N 0.034 122.871 122.820 0.029 0.000 2.546 163 A HA 0.460 4.779 4.320 -0.003 0.000 0.243 163 A C 1.291 178.891 177.584 0.027 0.000 1.063 163 A CA 1.086 53.132 52.037 0.014 0.000 0.757 163 A CB 0.290 19.299 19.000 0.015 0.000 0.991 163 A HN 0.281 nan 8.150 nan 0.000 0.503 164 D N 0.405 120.813 120.400 0.012 0.000 2.162 164 D HA 0.060 4.698 4.640 -0.003 0.000 0.205 164 D C 0.844 177.204 176.300 0.100 0.000 0.964 164 D CA 1.969 55.993 54.000 0.041 0.000 0.847 164 D CB 0.013 40.809 40.800 -0.006 0.000 0.988 164 D HN 0.549 nan 8.370 nan 0.000 0.480 165 V N -0.988 118.964 119.914 0.062 0.000 2.823 165 V HA 0.528 4.646 4.120 -0.003 0.000 0.312 165 V C -0.451 175.688 176.094 0.074 0.000 1.072 165 V CA -1.051 61.310 62.300 0.102 0.000 0.937 165 V CB 2.503 34.372 31.823 0.075 0.000 1.013 165 V HN -0.132 nan 8.190 nan 0.000 0.430 166 I N 3.627 124.250 120.570 0.088 0.000 2.307 166 I HA 0.648 4.816 4.170 -0.003 0.000 0.289 166 I C 0.760 176.949 176.117 0.120 0.000 1.021 166 I CA -0.469 60.876 61.300 0.074 0.000 1.224 166 I CB 1.501 39.520 38.000 0.032 0.000 1.376 166 I HN 0.926 nan 8.210 nan 0.000 0.470 167 A N 6.363 129.261 122.820 0.130 0.000 2.366 167 A HA 0.243 4.561 4.320 -0.003 0.000 0.272 167 A C -0.199 177.529 177.584 0.240 0.000 1.135 167 A CA -0.072 52.064 52.037 0.164 0.000 0.804 167 A CB -0.037 19.044 19.000 0.135 0.000 1.064 167 A HN 0.875 nan 8.150 nan 0.000 0.499 168 H N 3.967 123.108 119.070 0.119 0.000 2.488 168 H HA 0.316 4.871 4.556 -0.002 0.000 0.237 168 H C -2.953 172.462 175.328 0.145 0.000 1.395 168 H CA -1.988 54.143 56.048 0.139 0.000 1.491 168 H CB 0.801 30.640 29.762 0.129 0.000 1.567 168 H HN 0.399 nan 8.280 nan 0.000 0.508 169 P HA 0.055 nan 4.420 nan 0.000 0.262 169 P C -0.904 176.352 177.300 -0.074 0.000 1.182 169 P CA 0.410 63.537 63.100 0.045 0.000 0.761 169 P CB 0.900 32.696 31.700 0.160 0.000 0.795 170 A N 3.776 126.519 122.820 -0.128 0.000 2.515 170 A HA 0.599 4.918 4.320 -0.003 0.000 0.296 170 A C -0.796 176.751 177.584 -0.061 0.000 1.094 170 A CA -0.665 51.297 52.037 -0.126 0.000 0.718 170 A CB 1.264 20.079 19.000 -0.308 0.000 1.307 170 A HN 0.554 nan 8.150 nan 0.000 0.408 171 N N 1.128 119.819 118.700 -0.015 0.000 2.790 171 N HA 0.343 5.081 4.740 -0.003 0.000 0.256 171 N C -1.346 174.201 175.510 0.061 0.000 1.409 171 N CA -0.254 52.715 53.050 -0.135 0.000 0.799 171 N CB 0.881 39.158 38.487 -0.350 0.000 1.170 171 N HN 0.535 nan 8.380 nan 0.000 0.507 172 L N 1.621 122.888 121.223 0.074 0.000 2.367 172 L HA 0.207 4.546 4.340 -0.003 0.000 0.275 172 L C 1.523 178.426 176.870 0.055 0.000 1.129 172 L CA -0.243 54.625 54.840 0.047 0.000 0.839 172 L CB 1.037 43.080 42.059 -0.027 0.000 1.133 172 L HN 0.326 nan 8.230 nan 0.000 0.453 173 V N -0.336 119.545 119.914 -0.056 0.000 3.539 173 V HA 0.247 4.365 4.120 -0.003 0.000 0.262 173 V C 0.852 176.881 176.094 -0.108 0.000 1.381 173 V CA -0.179 62.044 62.300 -0.128 0.000 1.060 173 V CB 0.196 31.909 31.823 -0.184 0.000 0.842 173 V HN 0.624 nan 8.190 nan 0.000 0.445 174 M N 2.019 121.576 119.600 -0.072 0.000 2.283 174 M HA 0.394 4.873 4.480 -0.003 0.000 0.314 174 M C -1.577 174.610 176.300 -0.189 0.000 1.153 174 M CA -1.416 53.839 55.300 -0.075 0.000 1.084 174 M CB 1.310 34.001 32.600 0.151 0.000 1.468 174 M HN -0.013 nan 8.290 nan 0.000 0.474 175 P HA -0.003 nan 4.420 nan 0.000 0.255 175 P C 0.274 177.363 177.300 -0.351 0.000 1.248 175 P CA 1.038 63.903 63.100 -0.392 0.000 0.807 175 P CB 0.026 31.470 31.700 -0.428 0.000 1.150 176 Y N 0.577 120.874 120.300 -0.003 0.000 2.365 176 Y HA 0.185 4.734 4.550 -0.002 0.000 0.293 176 Y C 2.807 178.483 175.900 -0.374 0.000 1.119 176 Y CA 0.741 58.815 58.100 -0.044 0.000 1.203 176 Y CB -1.502 37.106 38.460 0.247 0.000 1.026 176 Y HN -0.062 nan 8.280 nan 0.000 0.549 177 A N 0.862 123.336 122.820 -0.577 0.000 1.908 177 A HA -0.143 4.176 4.320 -0.003 0.000 0.218 177 A C -0.124 177.134 177.584 -0.544 0.000 1.181 177 A CA 1.649 52.992 52.037 -1.158 0.000 0.627 177 A CB -1.773 16.448 19.000 -1.298 0.000 0.818 177 A HN 0.273 nan 8.150 nan 0.000 0.445 178 P HA -0.203 nan 4.420 nan 0.000 0.215 178 P C 1.340 178.554 177.300 -0.142 0.000 1.153 178 P CA 1.662 64.646 63.100 -0.192 0.000 0.853 178 P CB -0.171 31.442 31.700 -0.146 0.000 0.788 179 R N -0.743 119.686 120.500 -0.119 0.000 2.193 179 R HA 0.189 4.527 4.340 -0.003 0.000 0.213 179 R C 2.049 178.309 176.300 -0.067 0.000 1.055 179 R CA 1.249 57.311 56.100 -0.064 0.000 0.995 179 R CB -1.110 29.180 30.300 -0.016 0.000 0.893 179 R HN 0.076 nan 8.270 nan 0.000 0.459 180 A N 1.551 124.297 122.820 -0.124 0.000 1.975 180 A HA 0.055 4.374 4.320 -0.003 0.000 0.215 180 A C 2.151 179.700 177.584 -0.057 0.000 1.170 180 A CA 0.555 52.552 52.037 -0.066 0.000 0.656 180 A CB -0.132 18.858 19.000 -0.017 0.000 0.821 180 A HN 0.072 nan 8.150 nan 0.000 0.449 181 M N -0.366 119.168 119.600 -0.110 0.000 2.149 181 M HA -0.081 4.397 4.480 -0.003 0.000 0.261 181 M C -0.609 175.672 176.300 -0.032 0.000 1.064 181 M CA 1.423 56.690 55.300 -0.054 0.000 1.102 181 M CB -2.382 30.191 32.600 -0.044 0.000 1.369 181 M HN 0.132 nan 8.290 nan 0.000 0.408 182 P HA -0.080 nan 4.420 nan 0.000 0.220 182 P C 1.626 178.901 177.300 -0.041 0.000 1.148 182 P CA 0.946 64.025 63.100 -0.035 0.000 0.803 182 P CB -0.106 31.576 31.700 -0.032 0.000 0.782 183 I N -1.042 119.508 120.570 -0.034 0.000 2.353 183 I HA -0.111 4.057 4.170 -0.003 0.000 0.248 183 I C 2.229 178.325 176.117 -0.035 0.000 1.119 183 I CA 1.294 62.574 61.300 -0.034 0.000 1.417 183 I CB -1.236 36.747 38.000 -0.028 0.000 1.078 183 I HN -0.009 nan 8.210 nan 0.000 0.421 184 R N 1.121 121.606 120.500 -0.025 0.000 2.096 184 R HA -0.066 4.273 4.340 -0.003 0.000 0.235 184 R C 2.272 178.548 176.300 -0.039 0.000 1.127 184 R CA 1.500 57.584 56.100 -0.027 0.000 0.968 184 R CB -0.715 29.577 30.300 -0.014 0.000 0.861 184 R HN 0.376 nan 8.270 nan 0.000 0.440 185 A N 1.219 124.010 122.820 -0.047 0.000 1.873 185 A HA -0.136 4.182 4.320 -0.003 0.000 0.215 185 A C 2.217 179.742 177.584 -0.097 0.000 1.186 185 A CA 0.993 52.984 52.037 -0.076 0.000 0.616 185 A CB -0.568 18.378 19.000 -0.090 0.000 0.823 185 A HN 0.213 nan 8.150 nan 0.000 0.442 186 L N 1.005 122.178 121.223 -0.083 0.000 1.989 186 L HA -0.226 4.112 4.340 -0.003 0.000 0.211 186 L C 2.540 179.373 176.870 -0.061 0.000 1.071 186 L CA 2.903 57.696 54.840 -0.078 0.000 0.749 186 L CB -0.697 41.325 42.059 -0.061 0.000 0.890 186 L HN 0.687 nan 8.230 nan 0.000 0.431 187 E N -1.966 118.208 120.200 -0.043 0.000 2.347 187 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 187 E C 0.997 177.604 176.600 0.011 0.000 1.008 187 E CA 1.177 57.564 56.400 -0.022 0.000 0.852 187 E CB -0.380 29.303 29.700 -0.029 0.000 0.783 187 E HN 0.620 nan 8.360 nan 0.000 0.505 188 N N 0.949 119.650 118.700 0.002 0.000 2.220 188 N HA 0.018 4.756 4.740 -0.003 0.000 0.195 188 N C -0.349 175.132 175.510 -0.049 0.000 1.123 188 N CA 0.085 53.166 53.050 0.052 0.000 0.874 188 N CB 0.570 39.094 38.487 0.063 0.000 0.995 188 N HN 0.083 nan 8.380 nan 0.000 0.498 189 K N 1.130 121.471 120.400 -0.098 0.000 3.419 189 K HA -0.163 4.155 4.320 -0.003 0.000 0.272 189 K C -0.741 175.766 176.600 -0.156 0.000 0.973 189 K CA 0.184 56.376 56.287 -0.157 0.000 0.749 189 K CB -1.314 31.073 32.500 -0.188 0.000 1.403 189 K HN 0.146 nan 8.250 nan 0.000 0.456 190 V N -2.461 117.370 119.914 -0.139 0.000 3.126 190 V HA 0.648 4.767 4.120 -0.003 0.000 0.314 190 V C -0.076 175.917 176.094 -0.169 0.000 1.138 190 V CA -1.229 61.021 62.300 -0.082 0.000 1.034 190 V CB 1.231 33.054 31.823 0.001 0.000 1.075 190 V HN 0.142 nan 8.190 nan 0.000 0.442 191 Y N 0.579 120.874 120.300 -0.008 0.000 2.335 191 Y HA 0.674 5.223 4.550 -0.002 0.000 0.323 191 Y C 0.992 176.902 175.900 0.018 0.000 1.224 191 Y CA 0.303 58.407 58.100 0.006 0.000 1.241 191 Y CB 1.823 40.290 38.460 0.011 0.000 1.235 191 Y HN 0.935 nan 8.280 nan 0.000 0.492 192 T N -1.150 113.518 114.554 0.190 0.000 2.886 192 T HA 0.692 5.040 4.350 -0.003 0.000 0.292 192 T C -1.419 173.389 174.700 0.180 0.000 1.012 192 T CA -0.859 61.329 62.100 0.146 0.000 0.982 192 T CB 1.164 70.082 68.868 0.084 0.000 1.018 192 T HN 0.313 nan 8.240 nan 0.000 0.451 193 V N 3.254 123.280 119.914 0.188 0.000 2.325 193 V HA 0.396 4.514 4.120 -0.003 0.000 0.280 193 V C 0.108 176.329 176.094 0.211 0.000 1.016 193 V CA -0.671 61.752 62.300 0.205 0.000 0.818 193 V CB 1.274 33.207 31.823 0.183 0.000 1.019 193 V HN 1.120 nan 8.190 nan 0.000 0.434 194 T N 4.696 119.351 114.554 0.168 0.000 2.727 194 T HA 0.530 4.879 4.350 -0.003 0.000 0.298 194 T C 0.378 175.034 174.700 -0.072 0.000 0.942 194 T CA -0.076 62.063 62.100 0.065 0.000 0.997 194 T CB 1.030 69.942 68.868 0.073 0.000 0.917 194 T HN 0.769 nan 8.240 nan 0.000 0.487 195 A N 3.667 126.454 122.820 -0.055 0.000 2.341 195 A HA 0.505 4.824 4.320 -0.003 0.000 0.326 195 A C -0.035 177.481 177.584 -0.114 0.000 1.402 195 A CA -0.717 51.291 52.037 -0.049 0.000 0.957 195 A CB 0.159 19.201 19.000 0.070 0.000 1.151 195 A HN 0.670 nan 8.150 nan 0.000 0.533 196 D N 1.513 121.808 120.400 -0.175 0.000 2.253 196 D HA 0.428 5.067 4.640 -0.003 0.000 0.249 196 D C 0.774 177.005 176.300 -0.116 0.000 1.049 196 D CA -0.417 53.493 54.000 -0.150 0.000 0.929 196 D CB 0.967 41.671 40.800 -0.159 0.000 1.176 196 D HN 0.676 nan 8.370 nan 0.000 0.437 197 R N 0.339 120.754 120.500 -0.141 0.000 2.541 197 R HA 0.642 4.980 4.340 -0.003 0.000 0.263 197 R C -0.107 176.143 176.300 -0.082 0.000 1.112 197 R CA -0.829 55.183 56.100 -0.147 0.000 1.170 197 R CB 0.418 30.532 30.300 -0.310 0.000 1.167 197 R HN 0.193 nan 8.270 nan 0.000 0.582 198 V N -3.633 116.258 119.914 -0.038 0.000 3.181 198 V HA 0.938 5.057 4.120 -0.003 0.000 0.314 198 V C 0.366 176.521 176.094 0.102 0.000 1.173 198 V CA -0.189 62.137 62.300 0.044 0.000 1.052 198 V CB 0.835 32.676 31.823 0.029 0.000 1.123 198 V HN 1.292 nan 8.190 nan 0.000 0.454 199 G N 0.426 109.314 108.800 0.146 0.000 2.498 199 G HA2 0.152 4.110 3.960 -0.003 0.000 0.651 199 G HA3 0.152 4.110 3.960 -0.003 0.000 0.651 199 G C -1.036 173.996 174.900 0.220 0.000 1.284 199 G CA 0.003 45.195 45.100 0.153 0.000 0.950 199 G HN 1.404 nan 8.290 nan 0.000 0.511 200 E N -0.476 119.818 120.200 0.156 0.000 2.248 200 E HA 0.617 4.965 4.350 -0.003 0.000 0.267 200 E C -0.839 175.846 176.600 0.142 0.000 0.877 200 E CA -0.631 55.834 56.400 0.109 0.000 0.759 200 E CB 1.654 31.380 29.700 0.043 0.000 1.182 200 E HN 0.581 nan 8.360 nan 0.000 0.418 201 E N 4.131 124.422 120.200 0.152 0.000 2.316 201 E HA 0.257 4.605 4.350 -0.003 0.000 0.254 201 E C -0.976 175.693 176.600 0.114 0.000 0.902 201 E CA -0.475 56.029 56.400 0.174 0.000 0.801 201 E CB 0.548 30.445 29.700 0.327 0.000 1.270 201 E HN 0.617 nan 8.360 nan 0.000 0.414 202 R N 2.793 123.342 120.500 0.082 0.000 3.333 202 R HA -0.273 4.065 4.340 -0.003 0.000 0.256 202 R C 0.761 177.093 176.300 0.053 0.000 1.010 202 R CA 0.778 56.919 56.100 0.068 0.000 0.680 202 R CB -1.852 28.498 30.300 0.084 0.000 1.102 202 R HN 1.018 nan 8.270 nan 0.000 0.440 203 G N -0.973 107.845 108.800 0.030 0.000 2.195 203 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.246 203 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.246 203 G C 0.063 174.941 174.900 -0.036 0.000 0.984 203 G CA 0.131 45.235 45.100 0.006 0.000 0.633 203 G HN 0.327 nan 8.290 nan 0.000 0.525 204 L N 0.985 122.167 121.223 -0.068 0.000 2.272 204 L HA 0.667 5.005 4.340 -0.003 0.000 0.289 204 L C 0.176 176.812 176.870 -0.391 0.000 1.032 204 L CA -0.831 53.877 54.840 -0.220 0.000 0.810 204 L CB 1.356 43.270 42.059 -0.242 0.000 1.205 204 L HN 0.206 nan 8.230 nan 0.000 0.422 205 K N 4.156 124.323 120.400 -0.390 0.000 2.185 205 K HA 0.471 4.790 4.320 -0.003 0.000 0.269 205 K C -1.216 175.086 176.600 -0.498 0.000 0.987 205 K CA -0.362 55.728 56.287 -0.328 0.000 0.865 205 K CB 1.046 33.455 32.500 -0.152 0.000 1.090 205 K HN 0.243 nan 8.250 nan 0.000 0.450 206 F N 4.186 124.091 119.950 -0.075 0.000 2.399 206 F HA 0.270 4.795 4.527 -0.003 0.000 0.328 206 F C 1.428 177.173 175.800 -0.091 0.000 1.084 206 F CA -0.810 57.127 58.000 -0.104 0.000 1.053 206 F CB 0.945 39.874 39.000 -0.118 0.000 1.209 206 F HN 0.515 nan 8.300 nan 0.000 0.502 207 I N -0.399 120.215 120.570 0.072 0.000 3.578 207 I HA 0.375 4.543 4.170 -0.003 0.000 0.295 207 I C 1.212 177.315 176.117 -0.023 0.000 1.280 207 I CA 0.602 61.893 61.300 -0.014 0.000 1.347 207 I CB -0.741 37.219 38.000 -0.067 0.000 1.051 207 I HN 0.762 nan 8.210 nan 0.000 0.460 208 G N 2.557 111.352 108.800 -0.008 0.000 2.591 208 G HA2 -0.412 3.547 3.960 -0.003 0.000 0.298 208 G HA3 -0.412 3.547 3.960 -0.003 0.000 0.298 208 G C 0.442 175.278 174.900 -0.108 0.000 1.195 208 G CA 0.622 45.691 45.100 -0.053 0.000 0.989 208 G HN 0.566 nan 8.290 nan 0.000 0.551 209 K N -0.717 119.613 120.400 -0.117 0.000 3.071 209 K HA -0.150 4.169 4.320 -0.003 0.000 0.265 209 K C 0.658 177.122 176.600 -0.227 0.000 1.060 209 K CA 0.572 56.773 56.287 -0.142 0.000 0.767 209 K CB -1.736 30.695 32.500 -0.114 0.000 1.241 209 K HN 0.803 nan 8.250 nan 0.000 0.486 210 S N 0.358 115.842 115.700 -0.360 0.000 2.558 210 S HA 0.290 4.759 4.470 -0.003 0.000 0.287 210 S C 0.324 174.552 174.600 -0.620 0.000 1.321 210 S CA 0.108 57.934 58.200 -0.622 0.000 1.048 210 S CB 0.408 62.903 63.200 -1.175 0.000 0.844 210 S HN 0.414 nan 8.310 nan 0.000 0.512 211 L N -0.079 120.916 121.223 -0.379 0.000 2.582 211 L HA 0.698 5.036 4.340 -0.003 0.000 0.257 211 L C -1.576 175.379 176.870 0.140 0.000 0.974 211 L CA -1.033 53.775 54.840 -0.053 0.000 0.851 211 L CB 1.398 43.436 42.059 -0.035 0.000 1.424 211 L HN 0.487 nan 8.230 nan 0.000 0.412 212 I N 2.301 123.017 120.570 0.243 0.000 2.339 212 I HA 0.762 4.930 4.170 -0.003 0.000 0.290 212 I C 0.166 176.378 176.117 0.158 0.000 0.994 212 I CA -0.526 60.903 61.300 0.215 0.000 1.191 212 I CB 1.745 39.874 38.000 0.215 0.000 1.343 212 I HN 0.836 nan 8.210 nan 0.000 0.458 213 A N 4.761 127.666 122.820 0.141 0.000 2.350 213 A HA 0.755 5.073 4.320 -0.003 0.000 0.324 213 A C -0.059 177.560 177.584 0.058 0.000 1.118 213 A CA -0.506 51.577 52.037 0.077 0.000 0.783 213 A CB 1.503 20.517 19.000 0.025 0.000 1.236 213 A HN 0.727 nan 8.150 nan 0.000 0.457 214 S N 1.696 117.372 115.700 -0.040 0.000 2.713 214 S HA 0.618 5.086 4.470 -0.003 0.000 0.283 214 S C -1.992 172.376 174.600 -0.388 0.000 1.161 214 S CA -1.228 56.787 58.200 -0.309 0.000 0.999 214 S CB 1.100 64.220 63.200 -0.133 0.000 1.039 214 S HN 0.407 nan 8.310 nan 0.000 0.548 215 P HA 0.032 nan 4.420 nan 0.000 0.231 215 P C 0.236 177.412 177.300 -0.206 0.000 1.158 215 P CA 0.965 63.853 63.100 -0.354 0.000 0.763 215 P CB -0.118 31.356 31.700 -0.376 0.000 0.805 216 K N -0.378 119.919 120.400 -0.173 0.000 2.446 216 K HA 0.401 4.719 4.320 -0.003 0.000 0.203 216 K C 0.661 177.215 176.600 -0.077 0.000 1.027 216 K CA 0.183 56.410 56.287 -0.101 0.000 1.166 216 K CB -0.047 32.409 32.500 -0.073 0.000 0.869 216 K HN -0.092 nan 8.250 nan 0.000 0.504 217 A N 2.162 124.929 122.820 -0.087 0.000 2.860 217 A HA -0.214 4.104 4.320 -0.003 0.000 0.267 217 A C 0.195 177.756 177.584 -0.038 0.000 1.421 217 A CA 1.420 53.421 52.037 -0.060 0.000 0.831 217 A CB -1.953 17.017 19.000 -0.048 0.000 1.041 217 A HN 0.618 nan 8.150 nan 0.000 0.623 218 E N -0.113 120.066 120.200 -0.035 0.000 2.277 218 E HA 0.570 4.919 4.350 -0.003 0.000 0.274 218 E C -0.433 176.174 176.600 0.012 0.000 1.022 218 E CA -0.613 55.782 56.400 -0.008 0.000 0.853 218 E CB 1.724 31.424 29.700 -0.001 0.000 1.086 218 E HN 0.433 nan 8.360 nan 0.000 0.397 219 V N 4.719 124.646 119.914 0.021 0.000 2.368 219 V HA 0.049 4.167 4.120 -0.003 0.000 0.266 219 V C 1.183 177.312 176.094 0.058 0.000 1.045 219 V CA -0.270 62.054 62.300 0.039 0.000 0.899 219 V CB 0.425 32.264 31.823 0.026 0.000 1.006 219 V HN 0.710 nan 8.190 nan 0.000 0.470 220 L N 2.941 124.215 121.223 0.085 0.000 2.341 220 L HA 0.198 4.536 4.340 -0.003 0.000 0.214 220 L C 0.991 177.911 176.870 0.084 0.000 1.115 220 L CA 0.872 55.764 54.840 0.087 0.000 0.820 220 L CB 0.208 42.335 42.059 0.113 0.000 0.944 220 L HN 0.681 nan 8.230 nan 0.000 0.452 221 S N 0.247 116.020 115.700 0.121 0.000 2.548 221 S HA 0.629 5.097 4.470 -0.003 0.000 0.278 221 S C -0.990 173.743 174.600 0.222 0.000 1.150 221 S CA -0.775 57.520 58.200 0.158 0.000 0.907 221 S CB 1.261 64.543 63.200 0.137 0.000 1.108 221 S HN 0.191 nan 8.310 nan 0.000 0.459 222 M N 3.547 123.254 119.600 0.179 0.000 2.386 222 M HA 0.932 5.410 4.480 -0.003 0.000 0.293 222 M C -0.545 175.817 176.300 0.103 0.000 1.120 222 M CA -0.851 54.508 55.300 0.099 0.000 0.909 222 M CB 1.730 34.349 32.600 0.031 0.000 1.661 222 M HN 0.574 nan 8.290 nan 0.000 0.452 223 A N 1.647 124.466 122.820 -0.001 0.000 2.256 223 A HA 0.877 5.195 4.320 -0.003 0.000 0.318 223 A C 0.244 177.822 177.584 -0.011 0.000 1.103 223 A CA -0.304 51.748 52.037 0.025 0.000 0.860 223 A CB 0.778 19.724 19.000 -0.090 0.000 1.182 223 A HN 1.057 nan 8.150 nan 0.000 0.501 224 S N -0.614 115.092 115.700 0.011 0.000 2.606 224 S HA 0.121 4.589 4.470 -0.003 0.000 0.257 224 S C 0.547 175.134 174.600 -0.021 0.000 1.327 224 S CA 0.474 58.673 58.200 -0.002 0.000 0.984 224 S CB 0.258 63.466 63.200 0.013 0.000 0.941 224 S HN 0.671 nan 8.310 nan 0.000 0.576 225 E N 0.087 120.276 120.200 -0.018 0.000 2.158 225 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 225 E C 1.579 178.176 176.600 -0.005 0.000 0.982 225 E CA 1.435 57.822 56.400 -0.021 0.000 0.823 225 E CB -0.091 29.596 29.700 -0.021 0.000 0.766 225 E HN 0.942 nan 8.360 nan 0.000 0.468 226 T N -2.287 112.269 114.554 0.004 0.000 2.966 226 T HA 0.094 4.443 4.350 -0.003 0.000 0.254 226 T C 0.516 175.229 174.700 0.021 0.000 0.961 226 T CA -0.436 61.673 62.100 0.015 0.000 0.915 226 T CB 0.375 69.251 68.868 0.013 0.000 1.186 226 T HN -0.159 nan 8.240 nan 0.000 0.505 227 E N 2.199 122.411 120.200 0.021 0.000 2.277 227 E HA 0.323 4.672 4.350 -0.003 0.000 0.274 227 E C -0.577 176.044 176.600 0.036 0.000 1.022 227 E CA -0.369 56.048 56.400 0.029 0.000 0.853 227 E CB 1.392 31.111 29.700 0.031 0.000 1.086 227 E HN 0.533 nan 8.360 nan 0.000 0.397 228 E N 2.162 122.386 120.200 0.040 0.000 2.366 228 E HA 0.066 4.414 4.350 -0.003 0.000 0.266 228 E C 0.091 176.728 176.600 0.062 0.000 1.015 228 E CA 0.296 56.726 56.400 0.050 0.000 0.906 228 E CB 0.510 30.239 29.700 0.047 0.000 0.979 228 E HN 0.444 nan 8.360 nan 0.000 0.443 229 E N 0.109 120.362 120.200 0.089 0.000 2.416 229 E HA 0.451 4.800 4.350 -0.003 0.000 0.280 229 E C -1.350 175.337 176.600 0.145 0.000 1.055 229 E CA -0.994 55.469 56.400 0.105 0.000 0.825 229 E CB 1.284 31.054 29.700 0.118 0.000 1.312 229 E HN 0.237 nan 8.360 nan 0.000 0.452 230 V N -1.562 118.394 119.914 0.070 0.000 2.769 230 V HA 0.963 5.082 4.120 -0.003 0.000 0.312 230 V C -0.178 175.781 176.094 -0.224 0.000 1.061 230 V CA 0.200 62.476 62.300 -0.040 0.000 0.931 230 V CB 1.388 33.171 31.823 -0.067 0.000 1.010 230 V HN 0.885 nan 8.190 nan 0.000 0.433 231 G N 2.715 111.039 108.800 -0.793 0.000 2.643 231 G HA2 0.662 4.620 3.960 -0.003 0.000 0.305 231 G HA3 0.662 4.620 3.960 -0.003 0.000 0.305 231 G C -1.466 172.999 174.900 -0.725 0.000 1.387 231 G CA -0.676 43.875 45.100 -0.916 0.000 0.982 231 G HN 1.104 nan 8.290 nan 0.000 0.501 232 V N 0.612 120.319 119.914 -0.345 0.000 2.656 232 V HA 0.900 5.018 4.120 -0.003 0.000 0.307 232 V C 0.110 176.129 176.094 -0.124 0.000 1.051 232 V CA -0.621 61.554 62.300 -0.208 0.000 0.893 232 V CB 1.497 33.237 31.823 -0.139 0.000 0.999 232 V HN 1.291 nan 8.190 nan 0.000 0.426 233 A N 3.199 125.965 122.820 -0.091 0.000 2.549 233 A HA 0.790 5.108 4.320 -0.003 0.000 0.297 233 A C -0.627 176.913 177.584 -0.074 0.000 1.061 233 A CA -0.790 51.215 52.037 -0.053 0.000 0.690 233 A CB 1.383 20.380 19.000 -0.005 0.000 1.287 233 A HN 0.876 nan 8.150 nan 0.000 0.402 234 E N 1.732 121.893 120.200 -0.065 0.000 2.343 234 E HA 0.580 4.928 4.350 -0.003 0.000 0.269 234 E C -0.287 176.212 176.600 -0.167 0.000 1.047 234 E CA -0.390 55.953 56.400 -0.095 0.000 0.874 234 E CB 1.273 30.938 29.700 -0.059 0.000 1.033 234 E HN 0.694 nan 8.360 nan 0.000 0.409 235 I N -1.308 119.092 120.570 -0.285 0.000 2.689 235 I HA 0.459 4.628 4.170 -0.003 0.000 0.299 235 I C -1.113 174.813 176.117 -0.318 0.000 1.059 235 I CA -1.164 59.764 61.300 -0.621 0.000 1.055 235 I CB 2.312 39.553 38.000 -1.263 0.000 1.243 235 I HN 0.310 nan 8.210 nan 0.000 0.425 236 D N 5.532 125.858 120.400 -0.123 0.000 2.412 236 D HA 0.365 5.003 4.640 -0.003 0.000 0.224 236 D C 0.551 176.932 176.300 0.134 0.000 1.093 236 D CA -0.366 53.676 54.000 0.070 0.000 0.850 236 D CB 1.352 42.244 40.800 0.153 0.000 1.046 236 D HN 0.697 nan 8.370 nan 0.000 0.507 237 L N 2.388 123.639 121.223 0.047 0.000 2.095 237 L HA -0.064 4.274 4.340 -0.003 0.000 0.204 237 L C 2.290 179.190 176.870 0.048 0.000 1.080 237 L CA 0.404 55.275 54.840 0.050 0.000 0.759 237 L CB -0.446 41.623 42.059 0.016 0.000 0.914 237 L HN 0.345 nan 8.230 nan 0.000 0.439 238 S N 0.493 116.214 115.700 0.035 0.000 2.383 238 S HA -0.204 4.265 4.470 -0.003 0.000 0.229 238 S C 1.950 176.560 174.600 0.016 0.000 1.030 238 S CA 1.450 59.661 58.200 0.020 0.000 1.002 238 S CB -0.220 62.989 63.200 0.015 0.000 0.829 238 S HN 0.305 nan 8.310 nan 0.000 0.467 239 L N 2.501 123.745 121.223 0.036 0.000 1.994 239 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 239 L C 2.402 179.268 176.870 -0.006 0.000 1.071 239 L CA 2.468 57.321 54.840 0.021 0.000 0.745 239 L CB -1.056 41.034 42.059 0.051 0.000 0.892 239 L HN 0.331 nan 8.230 nan 0.000 0.431 240 V N -2.216 117.719 119.914 0.034 0.000 2.568 240 V HA -0.216 3.903 4.120 -0.003 0.000 0.253 240 V C 2.512 178.567 176.094 -0.065 0.000 1.072 240 V CA 1.927 64.215 62.300 -0.020 0.000 1.084 240 V CB -1.247 30.613 31.823 0.061 0.000 0.676 240 V HN 0.499 nan 8.190 nan 0.000 0.469 241 R N 1.185 121.664 120.500 -0.035 0.000 2.276 241 R HA 0.087 4.425 4.340 -0.003 0.000 0.203 241 R C 0.780 177.032 176.300 -0.079 0.000 1.017 241 R CA 0.727 56.798 56.100 -0.049 0.000 1.010 241 R CB -0.235 30.054 30.300 -0.018 0.000 0.900 241 R HN 0.674 nan 8.270 nan 0.000 0.469 242 N N 0.950 119.599 118.700 -0.085 0.000 2.469 242 N HA 0.038 4.776 4.740 -0.003 0.000 0.253 242 N C -0.062 175.362 175.510 -0.144 0.000 0.970 242 N CA -0.274 52.720 53.050 -0.093 0.000 0.940 242 N CB 0.957 39.409 38.487 -0.057 0.000 1.128 242 N HN -0.286 nan 8.380 nan 0.000 0.503 243 K N 1.996 122.276 120.400 -0.201 0.000 2.522 243 K HA 0.126 4.444 4.320 -0.003 0.000 0.194 243 K C 0.015 176.517 176.600 -0.163 0.000 1.026 243 K CA 0.020 56.137 56.287 -0.283 0.000 1.119 243 K CB -0.097 32.089 32.500 -0.524 0.000 0.856 243 K HN 0.438 nan 8.250 nan 0.000 0.513 244 R N 1.227 121.664 120.500 -0.105 0.000 2.489 244 R HA 0.063 4.401 4.340 -0.003 0.000 0.287 244 R C 1.497 177.758 176.300 -0.064 0.000 1.053 244 R CA 0.027 56.087 56.100 -0.066 0.000 1.036 244 R CB 0.217 30.489 30.300 -0.046 0.000 0.966 244 R HN 0.225 nan 8.270 nan 0.000 0.432 245 I N -0.963 119.578 120.570 -0.048 0.000 4.070 245 I HA 0.190 4.359 4.170 -0.003 0.000 0.328 245 I C -0.168 175.930 176.117 -0.031 0.000 1.298 245 I CA -0.271 61.003 61.300 -0.043 0.000 1.173 245 I CB 0.217 38.193 38.000 -0.039 0.000 1.051 245 I HN 0.518 nan 8.210 nan 0.000 0.409 246 N N -1.160 117.525 118.700 -0.025 0.000 3.387 246 N HA 0.158 4.896 4.740 -0.003 0.000 0.294 246 N C -0.589 174.911 175.510 -0.016 0.000 1.519 246 N CA -0.537 52.502 53.050 -0.019 0.000 0.875 246 N CB 0.099 38.577 38.487 -0.015 0.000 1.657 246 N HN -0.225 nan 8.380 nan 0.000 0.527 247 D N -0.676 119.716 120.400 -0.012 0.000 2.348 247 D HA 0.060 4.699 4.640 -0.003 0.000 0.216 247 D C 0.689 176.986 176.300 -0.006 0.000 0.970 247 D CA 0.759 54.754 54.000 -0.009 0.000 0.889 247 D CB 0.024 40.820 40.800 -0.008 0.000 0.912 247 D HN 0.307 nan 8.370 nan 0.000 0.524 248 L N -0.352 120.868 121.223 -0.005 0.000 2.664 248 L HA 0.243 4.582 4.340 -0.003 0.000 0.233 248 L C -0.377 176.494 176.870 0.002 0.000 1.113 248 L CA 0.267 55.106 54.840 -0.001 0.000 0.896 248 L CB -0.157 41.902 42.059 -0.001 0.000 1.163 248 L HN -0.189 nan 8.230 nan 0.000 0.497 249 N N -0.279 118.421 118.700 -0.001 0.000 2.371 249 N HA 0.292 5.030 4.740 -0.003 0.000 0.291 249 N C -1.356 174.153 175.510 -0.002 0.000 1.053 249 N CA -0.466 52.587 53.050 0.004 0.000 0.870 249 N CB 2.136 40.624 38.487 0.002 0.000 1.503 249 N HN -0.106 nan 8.380 nan 0.000 0.485 250 D N 2.732 123.137 120.400 0.009 0.000 2.505 250 D HA 0.316 4.954 4.640 -0.003 0.000 0.249 250 D C 0.887 177.208 176.300 0.034 0.000 1.082 250 D CA -0.495 53.503 54.000 -0.002 0.000 0.839 250 D CB 1.505 42.308 40.800 0.006 0.000 1.317 250 D HN 0.435 nan 8.370 nan 0.000 0.497 251 I N 2.481 123.054 120.570 0.005 0.000 2.208 251 I HA -0.245 3.924 4.170 -0.003 0.000 0.245 251 I C 1.742 178.042 176.117 0.306 0.000 1.097 251 I CA 0.920 62.280 61.300 0.100 0.000 1.363 251 I CB -0.197 37.832 38.000 0.049 0.000 1.051 251 I HN 0.397 nan 8.210 nan 0.000 0.413 252 F N 1.264 121.224 119.950 0.016 0.000 2.335 252 F HA -0.016 4.509 4.527 -0.003 0.000 0.296 252 F C 2.422 178.239 175.800 0.028 0.000 1.091 252 F CA 0.824 58.839 58.000 0.025 0.000 1.399 252 F CB -0.873 38.136 39.000 0.015 0.000 1.067 252 F HN -0.033 nan 8.300 nan 0.000 0.520 253 K N 0.043 120.567 120.400 0.207 0.000 2.097 253 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 253 K C 1.274 177.931 176.600 0.096 0.000 1.049 253 K CA 1.500 57.857 56.287 0.116 0.000 0.933 253 K CB -0.172 32.373 32.500 0.074 0.000 0.717 253 K HN 0.109 nan 8.250 nan 0.000 0.442 254 D N 0.438 120.904 120.400 0.109 0.000 2.347 254 D HA -0.026 4.612 4.640 -0.003 0.000 0.215 254 D C 0.307 176.679 176.300 0.119 0.000 0.976 254 D CA 0.496 54.552 54.000 0.094 0.000 0.884 254 D CB 0.065 40.914 40.800 0.081 0.000 0.915 254 D HN 0.078 nan 8.370 nan 0.000 0.526 255 R N 0.777 121.369 120.500 0.154 0.000 2.623 255 R HA 0.274 4.612 4.340 -0.003 0.000 0.271 255 R C 0.365 176.697 176.300 0.053 0.000 1.043 255 R CA 0.318 56.541 56.100 0.207 0.000 1.083 255 R CB 0.740 31.181 30.300 0.236 0.000 0.974 255 R HN -0.115 nan 8.270 nan 0.000 0.436 256 R N 2.364 122.790 120.500 -0.124 0.000 2.585 256 R HA 0.074 4.412 4.340 -0.003 0.000 0.278 256 R C 0.063 175.844 176.300 -0.865 0.000 1.663 256 R CA -0.261 55.656 56.100 -0.305 0.000 1.592 256 R CB 1.000 31.274 30.300 -0.043 0.000 1.200 256 R HN 0.701 nan 8.270 nan 0.000 0.611 257 E N 1.784 121.608 120.200 -0.626 0.000 2.209 257 E HA -0.218 4.130 4.350 -0.003 0.000 0.196 257 E C 1.426 177.770 176.600 -0.426 0.000 0.993 257 E CA 1.156 57.234 56.400 -0.536 0.000 0.819 257 E CB 0.338 29.974 29.700 -0.107 0.000 0.745 257 E HN 0.513 nan 8.360 nan 0.000 0.477 258 E N 0.350 120.278 120.200 -0.453 0.000 2.331 258 E HA -0.214 4.134 4.350 -0.003 0.000 0.199 258 E C 0.722 176.973 176.600 -0.582 0.000 1.008 258 E CA 1.207 57.307 56.400 -0.501 0.000 0.843 258 E CB -0.246 29.084 29.700 -0.616 0.000 0.761 258 E HN 0.484 nan 8.360 nan 0.000 0.507 259 Y N -0.668 119.467 120.300 -0.275 0.000 2.481 259 Y HA 0.222 4.771 4.550 -0.001 0.000 0.247 259 Y C -0.033 175.848 175.900 -0.032 0.000 1.151 259 Y CA -0.692 57.316 58.100 -0.153 0.000 1.238 259 Y CB 0.268 38.643 38.460 -0.142 0.000 1.179 259 Y HN -0.131 nan 8.280 nan 0.000 0.524 260 Y N -0.139 120.160 120.300 -0.002 0.000 2.308 260 Y HA 0.328 4.876 4.550 -0.003 0.000 0.329 260 Y C 0.298 176.133 175.900 -0.108 0.000 1.111 260 Y CA -2.312 55.641 58.100 -0.245 0.000 1.179 260 Y CB -0.130 38.160 38.460 -0.283 0.000 1.201 260 Y HN 0.129 nan 8.280 nan 0.000 0.483 261 F N -0.123 119.947 119.950 0.200 0.000 3.057 261 F HA -0.307 4.219 4.527 -0.002 0.000 0.287 261 F C 0.538 176.392 175.800 0.089 0.000 0.834 261 F CA 0.976 59.043 58.000 0.113 0.000 1.147 261 F CB -1.768 37.290 39.000 0.096 0.000 1.245 261 F HN 0.581 nan 8.300 nan 0.000 0.509 262 R N 0.000 120.605 120.500 0.176 0.000 2.786 262 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 262 R CA 0.000 56.177 56.100 0.128 0.000 0.921 262 R CB 0.000 30.366 30.300 0.110 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535