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 2qzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPVAVTLHNE AITYTADITV GSDNQKLNVI VDTGSSDLWI PDSNVIcIPK DATA SEQUENCE WRGDKGDFcK SAGSYSPASS RTSQNLNTRF DIKYGDGSYA KGKLYKDTVG DATA SEQUENCE IGGVSVRDQL FANVWSTSAR KGILGIGFQS GEAEFDYDNL PISLRNQGII DATA SEQUENCE GKAAYSLYLN SAEASTGQII FGGIDKAKYS GSLVDLPITS EKKLTVGLRS DATA SEQUENCE VNVRGRNVDA NXTNVLLDSG TTISYFTRSI VRNILYAIGA QMKFDSAGNK DATA SEQUENCE VYVADcKTSG TIDFQFGNNL KISVPVSEFL FQTYYTSGKP FPKcEVRIRE DATA SEQUENCE SEDNILGDNF LRSAYVVYNL DDKKISMAPV KYTSESDIVA IN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 P HA 0.271 nan 4.420 nan 0.000 0.264 2 P C -0.034 177.329 177.300 0.105 0.000 1.193 2 P CA -0.212 62.946 63.100 0.098 0.000 0.763 2 P CB 1.074 32.823 31.700 0.083 0.000 0.810 3 V N 3.512 123.519 119.914 0.155 0.000 2.320 3 V HA 0.396 4.522 4.120 0.010 0.000 0.265 3 V C 0.654 176.852 176.094 0.173 0.000 1.048 3 V CA -0.776 61.621 62.300 0.163 0.000 0.865 3 V CB 0.285 32.227 31.823 0.197 0.000 1.043 3 V HN 0.625 nan 8.190 nan 0.000 0.474 4 A N 5.537 128.421 122.820 0.106 0.000 2.404 4 A HA 0.632 4.958 4.320 0.010 0.000 0.273 4 A C -0.239 177.395 177.584 0.082 0.000 1.144 4 A CA -0.159 51.923 52.037 0.077 0.000 0.806 4 A CB 0.383 19.413 19.000 0.050 0.000 1.080 4 A HN 0.657 nan 8.150 nan 0.000 0.509 5 V N 3.045 123.002 119.914 0.071 0.000 2.540 5 V HA 0.334 4.460 4.120 0.010 0.000 0.302 5 V C 0.471 176.579 176.094 0.023 0.000 1.035 5 V CA -0.514 61.830 62.300 0.074 0.000 0.873 5 V CB 1.868 33.780 31.823 0.149 0.000 0.992 5 V HN 0.915 nan 8.190 nan 0.000 0.428 6 T N 6.416 120.974 114.554 0.007 0.000 2.851 6 T HA 0.485 4.841 4.350 0.010 0.000 0.298 6 T C -0.146 174.487 174.700 -0.113 0.000 0.977 6 T CA 0.091 62.151 62.100 -0.067 0.000 1.126 6 T CB 0.195 68.991 68.868 -0.120 0.000 0.916 6 T HN 0.337 nan 8.240 nan 0.000 0.529 7 L N 3.851 125.002 121.223 -0.120 0.000 2.309 7 L HA 0.451 4.797 4.340 0.010 0.000 0.282 7 L C -0.210 176.565 176.870 -0.157 0.000 1.036 7 L CA -0.864 53.951 54.840 -0.041 0.000 0.806 7 L CB 1.008 43.111 42.059 0.073 0.000 1.220 7 L HN 0.705 nan 8.230 nan 0.000 0.429 8 H N 1.682 120.789 119.070 0.061 0.000 2.504 8 H HA 0.209 4.771 4.556 0.010 0.000 0.322 8 H C -0.166 175.084 175.328 -0.130 0.000 1.055 8 H CA -0.577 55.464 56.048 -0.012 0.000 1.231 8 H CB 1.035 30.775 29.762 -0.037 0.000 1.417 8 H HN 0.358 nan 8.280 nan 0.000 0.472 9 N N 2.708 121.333 118.700 -0.125 0.000 2.401 9 N HA -0.027 4.719 4.740 0.010 0.000 0.255 9 N C -0.195 175.147 175.510 -0.280 0.000 1.110 9 N CA 0.087 52.856 53.050 -0.469 0.000 0.949 9 N CB 0.496 38.772 38.487 -0.351 0.000 1.110 9 N HN 0.726 nan 8.380 nan 0.000 0.490 10 E N 2.952 122.965 120.200 -0.312 0.000 2.496 10 E HA 0.241 4.597 4.350 0.010 0.000 0.200 10 E C 0.537 177.048 176.600 -0.150 0.000 1.016 10 E CA -0.040 56.260 56.400 -0.167 0.000 0.962 10 E CB 0.109 29.739 29.700 -0.116 0.000 1.071 10 E HN 0.705 nan 8.360 nan 0.000 0.457 11 A N 0.351 123.054 122.820 -0.195 0.000 3.601 11 A HA -0.234 4.092 4.320 0.010 0.000 0.266 11 A C 1.121 178.640 177.584 -0.109 0.000 1.077 11 A CA 1.584 53.552 52.037 -0.115 0.000 1.228 11 A CB -1.334 17.643 19.000 -0.038 0.000 1.099 11 A HN 0.344 nan 8.150 nan 0.000 0.916 12 I N -2.083 118.415 120.570 -0.120 0.000 4.665 12 I HA 0.364 4.540 4.170 0.010 0.000 0.360 12 I C 0.226 176.325 176.117 -0.030 0.000 1.259 12 I CA 1.581 62.842 61.300 -0.065 0.000 1.301 12 I CB 1.586 39.566 38.000 -0.034 0.000 1.746 12 I HN 0.632 nan 8.210 nan 0.000 0.598 13 T N -0.940 113.550 114.554 -0.106 0.000 2.676 13 T HA 0.441 4.796 4.350 0.010 0.000 0.308 13 T C -2.185 172.389 174.700 -0.210 0.000 1.740 13 T CA -0.265 61.824 62.100 -0.018 0.000 0.982 13 T CB 0.584 69.449 68.868 -0.005 0.000 1.724 13 T HN -0.199 nan 8.240 nan 0.000 0.497 14 Y N 1.568 121.845 120.300 -0.039 0.000 2.338 14 Y HA 0.566 5.122 4.550 0.010 0.000 0.333 14 Y C 0.854 176.733 175.900 -0.035 0.000 0.968 14 Y CA -0.624 57.457 58.100 -0.033 0.000 1.123 14 Y CB 2.057 40.486 38.460 -0.052 0.000 1.165 14 Y HN 0.761 nan 8.280 nan 0.000 0.452 15 T N -0.193 114.416 114.554 0.092 0.000 2.952 15 T HA 0.973 5.329 4.350 0.010 0.000 0.286 15 T C -0.337 174.441 174.700 0.130 0.000 1.024 15 T CA -0.781 61.353 62.100 0.057 0.000 1.029 15 T CB 1.999 70.864 68.868 -0.004 0.000 1.094 15 T HN 0.779 nan 8.240 nan 0.000 0.515 16 A N 1.134 123.995 122.820 0.068 0.000 2.454 16 A HA 0.683 5.009 4.320 0.010 0.000 0.302 16 A C -1.194 176.411 177.584 0.035 0.000 1.079 16 A CA -0.950 51.145 52.037 0.095 0.000 0.731 16 A CB 1.299 20.329 19.000 0.050 0.000 1.299 16 A HN 0.844 nan 8.150 nan 0.000 0.413 17 D N 1.592 122.026 120.400 0.057 0.000 2.232 17 D HA 0.551 5.197 4.640 0.010 0.000 0.242 17 D C -0.117 176.163 176.300 -0.032 0.000 1.093 17 D CA 0.365 54.362 54.000 -0.006 0.000 0.845 17 D CB 1.561 42.371 40.800 0.016 0.000 1.124 17 D HN 0.641 nan 8.370 nan 0.000 0.467 18 I N -1.735 118.787 120.570 -0.080 0.000 3.042 18 I HA 0.666 4.841 4.170 0.010 0.000 0.310 18 I C -0.371 175.678 176.117 -0.113 0.000 1.117 18 I CA -0.835 60.401 61.300 -0.106 0.000 1.003 18 I CB 2.500 40.402 38.000 -0.162 0.000 1.228 18 I HN 0.192 nan 8.210 nan 0.000 0.443 19 T N 0.800 115.285 114.554 -0.115 0.000 2.908 19 T HA 0.816 5.172 4.350 0.010 0.000 0.290 19 T C -0.701 173.913 174.700 -0.144 0.000 1.034 19 T CA -0.715 61.325 62.100 -0.099 0.000 1.010 19 T CB 1.886 70.720 68.868 -0.056 0.000 1.068 19 T HN 0.558 nan 8.240 nan 0.000 0.481 20 V N 1.183 121.020 119.914 -0.128 0.000 2.686 20 V HA 0.854 4.980 4.120 0.010 0.000 0.306 20 V C 0.660 176.770 176.094 0.027 0.000 1.065 20 V CA 0.250 62.443 62.300 -0.178 0.000 0.894 20 V CB 0.937 32.478 31.823 -0.469 0.000 1.004 20 V HN 1.681 nan 8.190 nan 0.000 0.424 21 G N 3.527 112.377 108.800 0.084 0.000 2.712 21 G HA2 -0.042 3.924 3.960 0.010 0.000 0.683 21 G HA3 -0.042 3.924 3.960 0.010 0.000 0.683 21 G C 0.658 175.615 174.900 0.095 0.000 1.320 21 G CA 0.260 45.465 45.100 0.175 0.000 0.847 21 G HN 1.650 nan 8.290 nan 0.000 0.553 22 S N -0.872 114.883 115.700 0.092 0.000 2.453 22 S HA -0.027 4.449 4.470 0.010 0.000 0.231 22 S C 1.446 176.071 174.600 0.042 0.000 1.005 22 S CA 1.804 60.038 58.200 0.058 0.000 0.949 22 S CB -0.042 63.190 63.200 0.053 0.000 0.774 22 S HN 1.110 nan 8.310 nan 0.000 0.510 23 D N 0.918 121.345 120.400 0.046 0.000 2.325 23 D HA 0.046 4.692 4.640 0.010 0.000 0.225 23 D C -0.226 176.090 176.300 0.025 0.000 1.096 23 D CA -0.307 53.711 54.000 0.030 0.000 0.844 23 D CB -1.563 39.252 40.800 0.025 0.000 0.925 23 D HN 0.540 nan 8.370 nan 0.000 0.513 24 N N 1.238 119.954 118.700 0.027 0.000 2.686 24 N HA -0.197 4.549 4.740 0.010 0.000 0.261 24 N C -0.820 174.692 175.510 0.004 0.000 1.001 24 N CA 0.102 53.157 53.050 0.008 0.000 0.764 24 N CB -0.808 37.679 38.487 -0.001 0.000 0.898 24 N HN 0.468 nan 8.380 nan 0.000 0.544 25 Q N 0.941 120.755 119.800 0.023 0.000 2.274 25 Q HA 0.058 4.404 4.340 0.010 0.000 0.280 25 Q C -0.010 175.979 176.000 -0.018 0.000 1.047 25 Q CA 0.501 56.317 55.803 0.021 0.000 0.907 25 Q CB 0.675 29.462 28.738 0.081 0.000 1.171 25 Q HN 0.192 nan 8.270 nan 0.000 0.381 26 K N 3.380 123.765 120.400 -0.025 0.000 2.316 26 K HA 0.281 4.607 4.320 0.010 0.000 0.289 26 K C -0.842 175.721 176.600 -0.061 0.000 1.070 26 K CA -0.141 56.119 56.287 -0.046 0.000 0.928 26 K CB 0.422 32.899 32.500 -0.039 0.000 1.039 26 K HN 0.304 nan 8.250 nan 0.000 0.480 27 L N 2.250 123.418 121.223 -0.092 0.000 2.354 27 L HA 0.372 4.718 4.340 0.010 0.000 0.264 27 L C -0.179 176.616 176.870 -0.125 0.000 1.008 27 L CA -0.705 54.068 54.840 -0.112 0.000 0.819 27 L CB 1.747 43.717 42.059 -0.149 0.000 1.339 27 L HN 0.552 nan 8.230 nan 0.000 0.420 28 N N 1.300 119.921 118.700 -0.131 0.000 2.372 28 N HA 0.694 5.440 4.740 0.010 0.000 0.285 28 N C -1.527 173.886 175.510 -0.162 0.000 1.008 28 N CA -0.259 52.712 53.050 -0.132 0.000 0.880 28 N CB 2.111 40.518 38.487 -0.133 0.000 1.239 28 N HN 0.460 nan 8.380 nan 0.000 0.484 29 V N 0.936 120.751 119.914 -0.165 0.000 3.078 29 V HA 0.605 4.731 4.120 0.010 0.000 0.311 29 V C 0.162 176.153 176.094 -0.171 0.000 1.138 29 V CA -1.052 61.114 62.300 -0.223 0.000 1.007 29 V CB 1.503 33.145 31.823 -0.302 0.000 1.045 29 V HN 0.471 nan 8.190 nan 0.000 0.432 30 I N 2.260 122.707 120.570 -0.205 0.000 2.533 30 I HA 0.186 4.362 4.170 0.010 0.000 0.284 30 I C 0.046 176.082 176.117 -0.136 0.000 1.109 30 I CA -0.168 61.046 61.300 -0.144 0.000 1.412 30 I CB 1.335 39.236 38.000 -0.165 0.000 1.396 30 I HN 0.449 nan 8.210 nan 0.000 0.543 31 V N 6.004 125.870 119.914 -0.079 0.000 2.405 31 V HA 0.067 4.193 4.120 0.010 0.000 0.264 31 V C -0.121 175.907 176.094 -0.110 0.000 1.048 31 V CA 0.130 62.371 62.300 -0.099 0.000 0.966 31 V CB 0.881 32.648 31.823 -0.093 0.000 1.015 31 V HN 0.672 nan 8.190 nan 0.000 0.477 32 D N 3.092 123.417 120.400 -0.124 0.000 2.469 32 D HA 0.278 4.924 4.640 0.010 0.000 0.251 32 D C 1.112 177.347 176.300 -0.109 0.000 1.173 32 D CA -0.097 53.843 54.000 -0.100 0.000 0.882 32 D CB 1.897 42.650 40.800 -0.078 0.000 1.129 32 D HN 0.548 nan 8.370 nan 0.000 0.549 33 T N 0.035 114.500 114.554 -0.148 0.000 3.055 33 T HA 0.067 4.423 4.350 0.010 0.000 0.265 33 T C 1.783 176.439 174.700 -0.073 0.000 1.111 33 T CA 0.505 62.496 62.100 -0.182 0.000 1.118 33 T CB -0.002 68.647 68.868 -0.366 0.000 0.909 33 T HN 0.347 nan 8.240 nan 0.000 0.501 34 G N 1.224 110.014 108.800 -0.018 0.000 2.956 34 G HA2 0.356 4.322 3.960 0.010 0.000 0.207 34 G HA3 0.356 4.322 3.960 0.010 0.000 0.207 34 G C 0.388 175.347 174.900 0.098 0.000 1.162 34 G CA 0.202 45.327 45.100 0.040 0.000 0.796 34 G HN 0.809 nan 8.290 nan 0.000 0.527 35 S N -2.425 113.337 115.700 0.103 0.000 2.638 35 S HA 0.619 5.095 4.470 0.010 0.000 0.274 35 S C 0.135 174.810 174.600 0.125 0.000 1.157 35 S CA -0.236 58.071 58.200 0.179 0.000 0.826 35 S CB 1.832 65.236 63.200 0.339 0.000 1.139 35 S HN -0.083 nan 8.310 nan 0.000 0.474 36 S N 0.035 115.825 115.700 0.150 0.000 2.632 36 S HA 0.330 4.806 4.470 0.010 0.000 0.237 36 S C -0.748 173.937 174.600 0.141 0.000 1.037 36 S CA -0.367 57.896 58.200 0.105 0.000 1.009 36 S CB -0.048 63.193 63.200 0.068 0.000 0.974 36 S HN 0.725 nan 8.310 nan 0.000 0.544 37 D N 1.782 122.325 120.400 0.238 0.000 2.248 37 D HA 0.375 5.021 4.640 0.010 0.000 0.246 37 D C -0.920 175.509 176.300 0.215 0.000 1.027 37 D CA -0.514 53.656 54.000 0.284 0.000 0.853 37 D CB 2.358 43.377 40.800 0.365 0.000 1.243 37 D HN 0.081 nan 8.370 nan 0.000 0.462 38 L N 3.701 125.008 121.223 0.141 0.000 2.276 38 L HA 0.436 4.782 4.340 0.010 0.000 0.286 38 L C -0.889 176.032 176.870 0.086 0.000 1.061 38 L CA -0.387 54.472 54.840 0.032 0.000 0.807 38 L CB 0.489 42.536 42.059 -0.019 0.000 1.177 38 L HN 0.436 nan 8.230 nan 0.000 0.429 39 W N 6.942 128.199 121.300 -0.072 0.000 3.138 39 W HA 0.658 5.324 4.660 0.010 0.000 0.331 39 W C -1.758 174.709 176.519 -0.086 0.000 1.166 39 W CA -1.241 56.052 57.345 -0.086 0.000 1.212 39 W CB 0.832 30.223 29.460 -0.115 0.000 1.399 39 W HN 0.719 nan 8.180 nan 0.000 0.514 40 I N 1.010 121.727 120.570 0.244 0.000 2.647 40 I HA 0.592 4.768 4.170 0.010 0.000 0.295 40 I C -2.516 173.805 176.117 0.341 0.000 1.078 40 I CA -3.072 58.257 61.300 0.048 0.000 1.048 40 I CB 2.503 40.382 38.000 -0.202 0.000 1.239 40 I HN -0.000 nan 8.210 nan 0.000 0.421 41 P HA 0.047 nan 4.420 nan 0.000 0.268 41 P C -0.939 176.473 177.300 0.188 0.000 1.205 41 P CA 0.277 63.539 63.100 0.270 0.000 0.771 41 P CB 0.981 32.785 31.700 0.173 0.000 0.858 42 D N 1.278 121.782 120.400 0.174 0.000 2.344 42 D HA 0.022 4.668 4.640 0.010 0.000 0.244 42 D C 1.513 177.860 176.300 0.078 0.000 1.134 42 D CA -0.208 53.876 54.000 0.140 0.000 0.930 42 D CB 0.817 41.701 40.800 0.141 0.000 1.175 42 D HN 0.249 nan 8.370 nan 0.000 0.437 43 S N 1.965 117.683 115.700 0.030 0.000 2.407 43 S HA -0.255 4.221 4.470 0.010 0.000 0.235 43 S C 0.815 175.423 174.600 0.014 0.000 1.036 43 S CA 1.154 59.358 58.200 0.007 0.000 1.013 43 S CB -0.514 62.669 63.200 -0.029 0.000 0.820 43 S HN 0.638 nan 8.310 nan 0.000 0.476 44 N N 0.916 119.634 118.700 0.030 0.000 2.538 44 N HA 0.370 5.116 4.740 0.010 0.000 0.291 44 N C -0.552 174.999 175.510 0.069 0.000 1.323 44 N CA -0.253 52.819 53.050 0.037 0.000 0.934 44 N CB 1.330 39.836 38.487 0.031 0.000 1.255 44 N HN 0.241 nan 8.380 nan 0.000 0.509 45 V N 1.163 121.114 119.914 0.062 0.000 2.999 45 V HA 0.134 4.260 4.120 0.010 0.000 0.307 45 V C 0.131 176.244 176.094 0.031 0.000 1.084 45 V CA 0.158 62.498 62.300 0.067 0.000 1.155 45 V CB 0.598 32.435 31.823 0.024 0.000 0.975 45 V HN 0.222 nan 8.190 nan 0.000 0.490 46 I N 6.443 127.044 120.570 0.051 0.000 2.347 46 I HA 0.269 4.445 4.170 0.010 0.000 0.283 46 I C -0.161 175.909 176.117 -0.078 0.000 1.058 46 I CA -0.321 60.996 61.300 0.029 0.000 1.202 46 I CB 0.587 38.667 38.000 0.133 0.000 1.386 46 I HN 0.538 nan 8.210 nan 0.000 0.475 47 c N 7.295 125.783 118.600 -0.186 0.000 2.482 47 c HA 0.403 4.978 4.570 0.010 0.000 0.378 47 c C 0.623 174.609 174.090 -0.173 0.000 1.284 47 c CA -0.780 55.311 56.329 -0.396 0.000 1.826 47 c CB -1.143 40.829 42.510 -0.897 0.000 2.473 47 c HN 0.614 nan 8.230 nan 0.000 0.562 48 I N 3.056 123.597 120.570 -0.048 0.000 2.392 48 I HA 0.565 4.741 4.170 0.010 0.000 0.295 48 I C -2.343 173.959 176.117 0.308 0.000 0.985 48 I CA -2.294 59.083 61.300 0.128 0.000 1.221 48 I CB 1.326 39.404 38.000 0.129 0.000 1.366 48 I HN 0.351 nan 8.210 nan 0.000 0.467 49 P HA 0.145 nan 4.420 nan 0.000 0.276 49 P C -0.810 176.535 177.300 0.074 0.000 1.230 49 P CA -0.237 62.976 63.100 0.189 0.000 0.776 49 P CB 2.175 33.958 31.700 0.139 0.000 0.888 50 K N 2.360 122.721 120.400 -0.065 0.000 2.424 50 K HA 0.120 4.446 4.320 0.010 0.000 0.200 50 K C 0.462 177.227 176.600 0.276 0.000 1.279 50 K CA -0.055 56.218 56.287 -0.023 0.000 0.918 50 K CB 0.253 32.535 32.500 -0.363 0.000 1.287 50 K HN 0.443 nan 8.250 nan 0.000 0.502 51 W N 1.981 123.216 121.300 -0.108 0.000 1.870 51 W HA 0.308 4.974 4.660 0.010 0.000 0.428 51 W C 0.100 176.565 176.519 -0.090 0.000 1.853 51 W CA -1.223 56.059 57.345 -0.105 0.000 2.054 51 W CB 0.478 29.841 29.460 -0.162 0.000 1.431 51 W HN -0.222 nan 8.180 nan 0.000 0.739 52 R N 0.583 121.198 120.500 0.192 0.000 2.246 52 R HA 0.383 4.729 4.340 0.010 0.000 0.332 52 R C 0.315 176.649 176.300 0.058 0.000 0.974 52 R CA 0.234 56.388 56.100 0.089 0.000 0.837 52 R CB 0.904 31.235 30.300 0.052 0.000 1.145 52 R HN 0.864 nan 8.270 nan 0.000 0.467 53 G N 2.046 110.869 108.800 0.038 0.000 2.229 53 G HA2 -0.192 3.774 3.960 0.010 0.000 0.189 53 G HA3 -0.192 3.774 3.960 0.010 0.000 0.189 53 G C -0.259 174.636 174.900 -0.008 0.000 1.000 53 G CA -0.707 44.407 45.100 0.023 0.000 0.663 53 G HN 0.576 nan 8.290 nan 0.000 0.493 54 D N 3.084 123.437 120.400 -0.079 0.000 2.402 54 D HA 0.197 4.843 4.640 0.010 0.000 0.268 54 D C 1.541 177.876 176.300 0.058 0.000 1.294 54 D CA 0.490 54.355 54.000 -0.226 0.000 0.945 54 D CB 0.906 41.323 40.800 -0.638 0.000 1.112 54 D HN 0.616 nan 8.370 nan 0.000 0.517 55 K N 1.729 122.205 120.400 0.127 0.000 2.476 55 K HA 0.050 4.376 4.320 0.010 0.000 0.263 55 K C 1.375 178.117 176.600 0.237 0.000 1.086 55 K CA -0.357 56.027 56.287 0.163 0.000 0.880 55 K CB -0.779 31.798 32.500 0.129 0.000 1.128 55 K HN 0.236 nan 8.250 nan 0.000 0.497 56 G N 0.621 109.511 108.800 0.151 0.000 2.887 56 G HA2 -0.245 3.720 3.960 0.010 0.000 0.189 56 G HA3 -0.245 3.720 3.960 0.010 0.000 0.189 56 G C -0.383 174.563 174.900 0.078 0.000 1.467 56 G CA 1.118 46.283 45.100 0.108 0.000 0.818 56 G HN 0.781 nan 8.290 nan 0.000 0.641 57 D N 0.613 121.018 120.400 0.008 0.000 2.767 57 D HA 0.275 4.921 4.640 0.010 0.000 0.241 57 D C 1.076 177.301 176.300 -0.125 0.000 1.187 57 D CA -0.597 53.332 54.000 -0.119 0.000 0.999 57 D CB -0.222 40.528 40.800 -0.083 0.000 1.042 57 D HN 0.371 nan 8.370 nan 0.000 0.510 58 F N -0.238 119.709 119.950 -0.004 0.000 2.269 58 F HA -0.162 4.371 4.527 0.010 0.000 0.301 58 F C 1.913 177.699 175.800 -0.023 0.000 1.082 58 F CA -0.119 57.873 58.000 -0.013 0.000 1.360 58 F CB -1.021 37.969 39.000 -0.017 0.000 1.041 58 F HN 0.378 nan 8.300 nan 0.000 0.512 59 c N 1.204 119.435 118.600 -0.615 0.000 2.562 59 c HA 0.203 4.779 4.570 0.010 0.000 0.266 59 c C 1.864 175.875 174.090 -0.131 0.000 1.382 59 c CA 0.175 56.324 56.329 -0.300 0.000 1.742 59 c CB -1.666 40.577 42.510 -0.446 0.000 1.812 59 c HN 0.656 nan 8.230 nan 0.000 0.559 60 K N 1.616 121.943 120.400 -0.121 0.000 2.440 60 K HA 0.179 4.505 4.320 0.010 0.000 0.206 60 K C 1.241 177.817 176.600 -0.039 0.000 1.025 60 K CA 0.831 57.082 56.287 -0.061 0.000 1.135 60 K CB -0.188 32.282 32.500 -0.050 0.000 0.856 60 K HN 0.480 nan 8.250 nan 0.000 0.502 61 S N 0.072 115.757 115.700 -0.025 0.000 2.547 61 S HA 0.011 4.487 4.470 0.010 0.000 0.235 61 S C 1.483 176.065 174.600 -0.030 0.000 0.980 61 S CA 0.345 58.540 58.200 -0.009 0.000 0.941 61 S CB 0.008 63.224 63.200 0.025 0.000 0.763 61 S HN 0.387 nan 8.310 nan 0.000 0.532 62 A N 0.495 123.286 122.820 -0.048 0.000 2.637 62 A HA 0.709 5.035 4.320 0.010 0.000 0.293 62 A C 0.937 178.478 177.584 -0.072 0.000 1.216 62 A CA -0.092 51.903 52.037 -0.070 0.000 0.956 62 A CB -0.584 18.360 19.000 -0.093 0.000 1.174 62 A HN 1.445 nan 8.150 nan 0.000 0.525 63 G N -0.689 108.080 108.800 -0.051 0.000 2.592 63 G HA2 0.392 4.358 3.960 0.010 0.000 0.684 63 G HA3 0.392 4.358 3.960 0.010 0.000 0.684 63 G C -0.315 174.569 174.900 -0.027 0.000 1.291 63 G CA -0.071 45.005 45.100 -0.040 0.000 0.891 63 G HN 1.993 nan 8.290 nan 0.000 0.544 64 S N -1.534 114.166 115.700 -0.001 0.000 2.615 64 S HA 0.707 5.183 4.470 0.010 0.000 0.269 64 S C -1.371 173.287 174.600 0.096 0.000 1.161 64 S CA -0.528 57.694 58.200 0.037 0.000 0.817 64 S CB 2.174 65.391 63.200 0.027 0.000 1.131 64 S HN 2.116 nan 8.310 nan 0.000 0.467 65 Y N 1.110 121.383 120.300 -0.044 0.000 2.352 65 Y HA 0.724 5.280 4.550 0.010 0.000 0.339 65 Y C -0.387 175.485 175.900 -0.046 0.000 0.992 65 Y CA -0.668 57.399 58.100 -0.055 0.000 1.100 65 Y CB 2.060 40.480 38.460 -0.067 0.000 1.192 65 Y HN 0.863 nan 8.280 nan 0.000 0.458 66 S N 8.524 123.941 115.700 -0.472 0.000 2.622 66 S HA 0.376 4.851 4.470 0.010 0.000 0.283 66 S C -2.105 172.055 174.600 -0.733 0.000 1.197 66 S CA -1.742 56.167 58.200 -0.484 0.000 1.146 66 S CB 0.795 63.866 63.200 -0.215 0.000 1.007 66 S HN 0.629 nan 8.310 nan 0.000 0.478 67 P HA -0.164 nan 4.420 nan 0.000 0.217 67 P C 1.425 178.593 177.300 -0.220 0.000 1.151 67 P CA 1.568 64.299 63.100 -0.616 0.000 0.849 67 P CB 0.120 31.637 31.700 -0.305 0.000 0.787 68 A N 0.072 122.788 122.820 -0.174 0.000 1.940 68 A HA -0.212 4.114 4.320 0.010 0.000 0.219 68 A C 2.271 179.818 177.584 -0.061 0.000 1.176 68 A CA 2.358 54.348 52.037 -0.078 0.000 0.631 68 A CB -1.594 17.367 19.000 -0.065 0.000 0.814 68 A HN 0.382 nan 8.150 nan 0.000 0.446 69 S N -1.327 114.321 115.700 -0.087 0.000 2.603 69 S HA 0.147 4.623 4.470 0.010 0.000 0.220 69 S C 0.784 175.377 174.600 -0.013 0.000 0.967 69 S CA 0.572 58.746 58.200 -0.044 0.000 0.920 69 S CB -0.354 62.819 63.200 -0.045 0.000 0.773 69 S HN 0.371 nan 8.310 nan 0.000 0.529 70 S N 1.574 117.270 115.700 -0.007 0.000 2.420 70 S HA 0.367 4.842 4.470 0.010 0.000 0.313 70 S C 0.900 175.537 174.600 0.062 0.000 1.079 70 S CA -0.902 57.332 58.200 0.056 0.000 1.104 70 S CB 0.790 64.072 63.200 0.137 0.000 0.969 70 S HN 0.528 nan 8.310 nan 0.000 0.471 71 R N 3.104 123.635 120.500 0.051 0.000 2.200 71 R HA -0.076 4.270 4.340 0.010 0.000 0.234 71 R C 1.282 177.618 176.300 0.060 0.000 1.127 71 R CA 1.743 57.871 56.100 0.045 0.000 0.989 71 R CB -0.284 30.037 30.300 0.035 0.000 0.869 71 R HN 0.593 nan 8.270 nan 0.000 0.459 72 T N 0.209 114.813 114.554 0.083 0.000 3.134 72 T HA 0.097 4.453 4.350 0.010 0.000 0.260 72 T C 0.097 174.880 174.700 0.139 0.000 1.027 72 T CA 0.182 62.338 62.100 0.094 0.000 0.913 72 T CB -0.049 68.872 68.868 0.087 0.000 1.046 72 T HN 0.406 nan 8.240 nan 0.000 0.553 73 S N 0.903 116.709 115.700 0.176 0.000 2.589 73 S HA 0.376 4.852 4.470 0.010 0.000 0.265 73 S C -0.175 174.546 174.600 0.201 0.000 1.342 73 S CA -0.543 57.822 58.200 0.275 0.000 1.005 73 S CB 1.071 64.459 63.200 0.314 0.000 0.909 73 S HN 0.538 nan 8.310 nan 0.000 0.555 74 Q N 1.020 120.951 119.800 0.219 0.000 2.567 74 Q HA 0.216 4.562 4.340 0.010 0.000 0.233 74 Q C -1.585 174.253 176.000 -0.269 0.000 0.833 74 Q CA -0.362 55.446 55.803 0.009 0.000 0.844 74 Q CB 0.921 29.656 28.738 -0.006 0.000 1.423 74 Q HN 0.820 nan 8.270 nan 0.000 0.442 75 N N 4.146 122.562 118.700 -0.473 0.000 2.468 75 N HA 0.080 4.826 4.740 0.010 0.000 0.265 75 N C 0.254 175.472 175.510 -0.488 0.000 1.199 75 N CA 0.398 52.885 53.050 -0.938 0.000 0.928 75 N CB 0.827 38.970 38.487 -0.573 0.000 1.059 75 N HN 0.755 nan 8.380 nan 0.000 0.467 76 L N 2.654 123.598 121.223 -0.465 0.000 2.592 76 L HA 0.137 4.483 4.340 0.010 0.000 0.227 76 L C 0.342 177.114 176.870 -0.163 0.000 1.127 76 L CA -0.147 54.548 54.840 -0.241 0.000 0.884 76 L CB -0.361 41.587 42.059 -0.185 0.000 1.065 76 L HN 0.554 nan 8.230 nan 0.000 0.457 77 N N 1.323 119.918 118.700 -0.175 0.000 2.705 77 N HA -0.146 4.600 4.740 0.010 0.000 0.255 77 N C -0.431 175.059 175.510 -0.033 0.000 1.008 77 N CA 1.163 54.160 53.050 -0.089 0.000 0.742 77 N CB -1.218 37.221 38.487 -0.080 0.000 0.906 77 N HN 0.274 nan 8.380 nan 0.000 0.541 78 T N 0.423 114.979 114.554 0.004 0.000 2.991 78 T HA 0.305 4.661 4.350 0.010 0.000 0.303 78 T C 0.412 175.195 174.700 0.139 0.000 1.015 78 T CA -0.730 61.413 62.100 0.073 0.000 1.007 78 T CB 2.041 70.974 68.868 0.108 0.000 1.034 78 T HN 0.077 nan 8.240 nan 0.000 0.446 79 R N 1.556 122.146 120.500 0.149 0.000 2.594 79 R HA 0.507 4.853 4.340 0.010 0.000 0.272 79 R C -0.789 175.651 176.300 0.233 0.000 1.074 79 R CA -0.339 55.879 56.100 0.197 0.000 1.105 79 R CB 0.577 30.972 30.300 0.159 0.000 1.008 79 R HN 0.559 nan 8.270 nan 0.000 0.472 80 F N 1.548 121.544 119.950 0.077 0.000 2.540 80 F HA 0.379 4.912 4.527 0.010 0.000 0.317 80 F C -1.026 174.746 175.800 -0.046 0.000 1.104 80 F CA -0.662 57.348 58.000 0.016 0.000 0.913 80 F CB 1.755 40.762 39.000 0.012 0.000 1.170 80 F HN 0.381 nan 8.300 nan 0.000 0.450 81 D N 6.174 125.913 120.400 -1.101 0.000 2.857 81 D HA 0.546 5.192 4.640 0.010 0.000 0.227 81 D C -1.428 174.226 176.300 -1.077 0.000 1.192 81 D CA -0.214 53.267 54.000 -0.864 0.000 0.857 81 D CB 3.061 43.613 40.800 -0.413 0.000 1.645 81 D HN 0.690 nan 8.370 nan 0.000 0.482 82 I N 0.823 120.946 120.570 -0.745 0.000 2.787 82 I HA 0.286 4.462 4.170 0.010 0.000 0.294 82 I C -1.648 174.157 176.117 -0.521 0.000 1.365 82 I CA -0.476 60.464 61.300 -0.601 0.000 1.029 82 I CB 2.027 39.732 38.000 -0.491 0.000 1.313 82 I HN 0.115 nan 8.210 nan 0.000 0.431 83 K N 5.084 125.177 120.400 -0.511 0.000 2.340 83 K HA 0.634 4.960 4.320 0.010 0.000 0.244 83 K C -1.912 174.380 176.600 -0.513 0.000 0.973 83 K CA -0.676 55.388 56.287 -0.372 0.000 0.828 83 K CB 2.330 34.731 32.500 -0.165 0.000 1.226 83 K HN 0.325 nan 8.250 nan 0.000 0.437 84 Y N -1.533 118.800 120.300 0.054 0.000 2.602 84 Y HA 0.254 4.809 4.550 0.009 0.000 0.342 84 Y C 1.364 177.286 175.900 0.038 0.000 1.029 84 Y CA -0.728 57.405 58.100 0.056 0.000 1.080 84 Y CB 1.455 39.962 38.460 0.079 0.000 1.284 84 Y HN 0.807 nan 8.280 nan 0.000 0.485 85 G N 0.347 109.268 108.800 0.201 0.000 2.513 85 G HA2 -0.324 3.642 3.960 0.010 0.000 0.219 85 G HA3 -0.324 3.642 3.960 0.010 0.000 0.219 85 G C 0.952 175.902 174.900 0.084 0.000 1.160 85 G CA 1.442 46.590 45.100 0.081 0.000 0.767 85 G HN 0.821 nan 8.290 nan 0.000 0.571 86 D N -0.102 120.378 120.400 0.134 0.000 2.392 86 D HA 0.189 4.834 4.640 0.010 0.000 0.228 86 D C 1.792 178.208 176.300 0.194 0.000 1.003 86 D CA 1.141 55.248 54.000 0.178 0.000 0.917 86 D CB -0.680 40.273 40.800 0.255 0.000 0.890 86 D HN 0.684 nan 8.370 nan 0.000 0.532 87 G N -0.234 108.665 108.800 0.165 0.000 2.217 87 G HA2 -0.314 3.652 3.960 0.010 0.000 0.246 87 G HA3 -0.314 3.652 3.960 0.010 0.000 0.246 87 G C 0.542 175.548 174.900 0.176 0.000 0.990 87 G CA 0.504 45.694 45.100 0.150 0.000 0.627 87 G HN 0.875 nan 8.290 nan 0.000 0.522 88 S N 0.045 115.851 115.700 0.176 0.000 2.606 88 S HA 0.698 5.174 4.470 0.010 0.000 0.257 88 S C -0.056 174.704 174.600 0.268 0.000 1.327 88 S CA 0.664 58.950 58.200 0.143 0.000 0.984 88 S CB 1.271 64.480 63.200 0.014 0.000 0.941 88 S HN 1.969 nan 8.310 nan 0.000 0.576 89 Y N -2.660 117.684 120.300 0.074 0.000 2.705 89 Y HA 0.808 5.364 4.550 0.010 0.000 0.332 89 Y C -1.082 174.727 175.900 -0.152 0.000 1.221 89 Y CA -1.245 56.820 58.100 -0.058 0.000 1.059 89 Y CB 0.839 39.205 38.460 -0.157 0.000 1.298 89 Y HN 1.005 nan 8.280 nan 0.000 0.459 90 A N 1.628 124.283 122.820 -0.275 0.000 2.488 90 A HA 0.777 5.103 4.320 0.010 0.000 0.298 90 A C -1.819 175.505 177.584 -0.433 0.000 1.044 90 A CA -1.093 50.553 52.037 -0.651 0.000 0.693 90 A CB 1.650 19.903 19.000 -1.244 0.000 1.272 90 A HN 0.675 nan 8.150 nan 0.000 0.402 91 K N 1.045 121.111 120.400 -0.557 0.000 2.443 91 K HA 0.718 5.044 4.320 0.010 0.000 0.252 91 K C 0.016 176.208 176.600 -0.681 0.000 0.933 91 K CA -0.334 55.602 56.287 -0.586 0.000 0.792 91 K CB 2.597 34.584 32.500 -0.854 0.000 1.185 91 K HN 1.125 nan 8.250 nan 0.000 0.425 92 G N 1.630 110.369 108.800 -0.101 0.000 2.634 92 G HA2 0.391 4.357 3.960 0.010 0.000 0.309 92 G HA3 0.391 4.357 3.960 0.010 0.000 0.309 92 G C -1.574 173.568 174.900 0.402 0.000 1.299 92 G CA -0.739 44.466 45.100 0.175 0.000 0.798 92 G HN 0.324 nan 8.290 nan 0.000 0.490 93 K N 0.111 120.749 120.400 0.396 0.000 2.259 93 K HA 0.540 4.866 4.320 0.010 0.000 0.252 93 K C -0.610 176.164 176.600 0.291 0.000 0.936 93 K CA -0.636 55.865 56.287 0.358 0.000 0.810 93 K CB 2.612 35.372 32.500 0.433 0.000 1.143 93 K HN 0.250 nan 8.250 nan 0.000 0.427 94 L N 3.327 124.632 121.223 0.137 0.000 2.367 94 L HA 0.252 4.598 4.340 0.010 0.000 0.275 94 L C -0.634 176.152 176.870 -0.139 0.000 1.129 94 L CA -0.006 54.815 54.840 -0.032 0.000 0.839 94 L CB -0.035 42.007 42.059 -0.028 0.000 1.133 94 L HN 0.522 nan 8.230 nan 0.000 0.453 95 Y N 2.146 122.134 120.300 -0.519 0.000 2.665 95 Y HA 0.519 5.075 4.550 0.009 0.000 0.336 95 Y C -0.321 175.139 175.900 -0.733 0.000 1.085 95 Y CA -1.032 56.733 58.100 -0.559 0.000 1.096 95 Y CB 1.991 40.104 38.460 -0.579 0.000 1.301 95 Y HN 0.355 nan 8.280 nan 0.000 0.493 96 K N 1.126 121.381 120.400 -0.242 0.000 2.427 96 K HA 0.467 4.793 4.320 0.010 0.000 0.252 96 K C -1.814 174.865 176.600 0.132 0.000 0.931 96 K CA -0.787 55.437 56.287 -0.106 0.000 0.793 96 K CB 2.390 34.860 32.500 -0.050 0.000 1.211 96 K HN 0.612 nan 8.250 nan 0.000 0.426 97 D N 0.014 120.579 120.400 0.274 0.000 2.725 97 D HA 0.126 4.772 4.640 0.010 0.000 0.292 97 D C -1.271 175.147 176.300 0.196 0.000 1.288 97 D CA -0.326 53.850 54.000 0.293 0.000 0.784 97 D CB 2.098 43.164 40.800 0.442 0.000 1.308 97 D HN 0.331 nan 8.370 nan 0.000 0.429 98 T N 0.766 115.395 114.554 0.124 0.000 2.752 98 T HA 0.404 4.760 4.350 0.010 0.000 0.295 98 T C 0.046 174.746 174.700 -0.000 0.000 0.923 98 T CA -0.232 61.903 62.100 0.057 0.000 1.112 98 T CB 0.505 69.400 68.868 0.046 0.000 0.884 98 T HN 0.103 nan 8.240 nan 0.000 0.525 99 V N 3.440 123.332 119.914 -0.036 0.000 2.417 99 V HA 0.702 4.828 4.120 0.010 0.000 0.291 99 V C 0.718 176.754 176.094 -0.097 0.000 1.024 99 V CA -0.757 61.473 62.300 -0.116 0.000 0.861 99 V CB 1.727 33.459 31.823 -0.152 0.000 0.985 99 V HN 0.997 nan 8.190 nan 0.000 0.436 100 G N 5.085 113.824 108.800 -0.101 0.000 2.416 100 G HA2 0.838 4.804 3.960 0.010 0.000 0.329 100 G HA3 0.838 4.804 3.960 0.010 0.000 0.329 100 G C -0.942 173.907 174.900 -0.085 0.000 1.173 100 G CA -0.582 44.472 45.100 -0.076 0.000 0.929 100 G HN 0.886 nan 8.290 nan 0.000 0.475 101 I N -1.051 119.477 120.570 -0.070 0.000 2.680 101 I HA 0.631 4.807 4.170 0.010 0.000 0.291 101 I C 0.646 176.759 176.117 -0.007 0.000 1.244 101 I CA -0.850 60.421 61.300 -0.048 0.000 1.042 101 I CB 2.073 40.023 38.000 -0.083 0.000 1.277 101 I HN 1.036 nan 8.210 nan 0.000 0.423 102 G N 3.517 112.331 108.800 0.024 0.000 2.390 102 G HA2 0.064 4.030 3.960 0.010 0.000 0.299 102 G HA3 0.064 4.030 3.960 0.010 0.000 0.299 102 G C 1.123 176.040 174.900 0.028 0.000 1.002 102 G CA 0.794 45.919 45.100 0.042 0.000 0.979 102 G HN 2.417 nan 8.290 nan 0.000 0.513 103 G N -3.193 105.615 108.800 0.013 0.000 2.184 103 G HA2 -0.060 3.906 3.960 0.010 0.000 0.264 103 G HA3 -0.060 3.906 3.960 0.010 0.000 0.264 103 G C 0.614 175.516 174.900 0.004 0.000 0.975 103 G CA 0.787 45.892 45.100 0.010 0.000 0.642 103 G HN 1.672 nan 8.290 nan 0.000 0.536 104 V N 0.108 120.020 119.914 -0.004 0.000 2.975 104 V HA 0.827 4.952 4.120 0.010 0.000 0.318 104 V C 0.166 176.244 176.094 -0.027 0.000 1.077 104 V CA -0.036 62.257 62.300 -0.012 0.000 1.000 104 V CB 2.158 33.973 31.823 -0.014 0.000 1.066 104 V HN 0.365 nan 8.190 nan 0.000 0.452 105 S N 1.504 117.190 115.700 -0.024 0.000 2.532 105 S HA 0.606 5.082 4.470 0.010 0.000 0.299 105 S C -0.946 173.638 174.600 -0.027 0.000 1.105 105 S CA -0.420 57.765 58.200 -0.026 0.000 1.018 105 S CB 1.756 64.950 63.200 -0.010 0.000 1.021 105 S HN 0.447 nan 8.310 nan 0.000 0.483 106 V N 4.557 124.450 119.914 -0.035 0.000 2.347 106 V HA 0.393 4.519 4.120 0.010 0.000 0.280 106 V C 0.184 176.281 176.094 0.005 0.000 1.021 106 V CA -0.672 61.613 62.300 -0.025 0.000 0.847 106 V CB 1.026 32.819 31.823 -0.050 0.000 0.990 106 V HN 0.744 nan 8.190 nan 0.000 0.444 107 R N 3.366 123.877 120.500 0.018 0.000 2.459 107 R HA 0.330 4.676 4.340 0.010 0.000 0.281 107 R C 0.001 176.331 176.300 0.050 0.000 1.050 107 R CA -0.582 55.539 56.100 0.035 0.000 1.055 107 R CB 0.374 30.692 30.300 0.030 0.000 1.045 107 R HN 0.730 nan 8.270 nan 0.000 0.495 108 D N 1.339 121.776 120.400 0.063 0.000 2.686 108 D HA -0.175 4.471 4.640 0.010 0.000 0.235 108 D C -0.483 175.864 176.300 0.078 0.000 1.160 108 D CA 1.021 55.060 54.000 0.066 0.000 0.645 108 D CB -0.482 40.347 40.800 0.048 0.000 1.039 108 D HN 0.411 nan 8.370 nan 0.000 0.423 109 Q N 0.831 120.698 119.800 0.112 0.000 2.307 109 Q HA 0.415 4.761 4.340 0.010 0.000 0.259 109 Q C -0.454 175.650 176.000 0.173 0.000 0.998 109 Q CA -0.383 55.504 55.803 0.141 0.000 0.923 109 Q CB 0.861 29.677 28.738 0.130 0.000 1.196 109 Q HN 0.503 nan 8.270 nan 0.000 0.416 110 L N 5.887 127.143 121.223 0.055 0.000 2.397 110 L HA 0.579 4.925 4.340 0.010 0.000 0.271 110 L C -0.858 175.962 176.870 -0.083 0.000 1.148 110 L CA -0.239 54.501 54.840 -0.167 0.000 0.825 110 L CB 0.180 42.029 42.059 -0.349 0.000 1.117 110 L HN 0.810 nan 8.230 nan 0.000 0.456 111 F N 2.668 122.501 119.950 -0.195 0.000 2.858 111 F HA 0.776 5.309 4.527 0.009 0.000 0.319 111 F C -1.403 174.274 175.800 -0.205 0.000 1.166 111 F CA -0.961 56.921 58.000 -0.197 0.000 0.899 111 F CB 0.676 39.582 39.000 -0.157 0.000 1.332 111 F HN 0.485 nan 8.300 nan 0.000 0.461 112 A N 1.218 124.053 122.820 0.025 0.000 2.330 112 A HA 0.576 4.901 4.320 0.010 0.000 0.327 112 A C -1.249 176.487 177.584 0.254 0.000 1.155 112 A CA -0.761 51.203 52.037 -0.121 0.000 0.803 112 A CB 0.761 19.261 19.000 -0.834 0.000 1.208 112 A HN 0.879 nan 8.150 nan 0.000 0.477 113 N N 2.814 121.657 118.700 0.238 0.000 2.546 113 N HA 0.378 5.124 4.740 0.010 0.000 0.238 113 N C -1.062 174.594 175.510 0.244 0.000 0.984 113 N CA -0.268 52.953 53.050 0.285 0.000 0.935 113 N CB 0.805 39.378 38.487 0.142 0.000 1.122 113 N HN 0.355 nan 8.380 nan 0.000 0.510 114 V N 5.163 125.194 119.914 0.194 0.000 2.583 114 V HA 0.122 4.248 4.120 0.010 0.000 0.287 114 V C 1.088 177.210 176.094 0.046 0.000 1.051 114 V CA -0.266 62.023 62.300 -0.018 0.000 1.010 114 V CB 0.755 32.388 31.823 -0.317 0.000 0.988 114 V HN 0.775 nan 8.190 nan 0.000 0.478 115 W N 2.682 123.996 121.300 0.023 0.000 2.993 115 W HA 0.410 5.076 4.660 0.009 0.000 0.290 115 W C 0.319 176.834 176.519 -0.006 0.000 1.203 115 W CA 0.041 57.397 57.345 0.019 0.000 1.582 115 W CB 0.340 29.822 29.460 0.036 0.000 1.033 115 W HN 0.565 nan 8.180 nan 0.000 0.594 116 S N 0.723 116.127 115.700 -0.493 0.000 2.572 116 S HA 0.566 5.041 4.470 0.010 0.000 0.274 116 S C -1.162 173.113 174.600 -0.542 0.000 1.150 116 S CA 0.054 58.017 58.200 -0.395 0.000 0.944 116 S CB 2.193 65.120 63.200 -0.456 0.000 1.071 116 S HN 0.112 nan 8.310 nan 0.000 0.479 117 T N 1.107 115.342 114.554 -0.531 0.000 2.830 117 T HA 0.499 4.854 4.350 0.010 0.000 0.322 117 T C -0.096 174.238 174.700 -0.611 0.000 1.501 117 T CA 0.143 61.751 62.100 -0.819 0.000 1.036 117 T CB 1.133 69.638 68.868 -0.605 0.000 1.379 117 T HN 0.954 nan 8.240 nan 0.000 0.493 118 S N 1.080 116.385 115.700 -0.658 0.000 2.650 118 S HA 0.638 5.114 4.470 0.010 0.000 0.240 118 S C 0.767 175.291 174.600 -0.126 0.000 1.007 118 S CA 0.143 58.191 58.200 -0.254 0.000 0.984 118 S CB 0.202 63.268 63.200 -0.224 0.000 0.910 118 S HN 1.026 nan 8.310 nan 0.000 0.509 119 A N 2.195 124.981 122.820 -0.055 0.000 2.287 119 A HA 0.597 4.923 4.320 0.010 0.000 0.273 119 A C 1.364 179.015 177.584 0.112 0.000 1.091 119 A CA -0.702 51.355 52.037 0.034 0.000 0.817 119 A CB 0.456 19.608 19.000 0.253 0.000 1.069 119 A HN 0.311 nan 8.150 nan 0.000 0.492 120 R N 0.247 120.766 120.500 0.033 0.000 2.148 120 R HA -0.019 4.326 4.340 0.010 0.000 0.227 120 R C 0.288 176.636 176.300 0.081 0.000 1.103 120 R CA 1.715 57.876 56.100 0.103 0.000 0.983 120 R CB -0.711 29.594 30.300 0.009 0.000 0.874 120 R HN 0.848 nan 8.270 nan 0.000 0.451 121 K N -2.400 117.990 120.400 -0.017 0.000 2.889 121 K HA 0.267 4.593 4.320 0.010 0.000 0.290 121 K C -0.389 175.938 176.600 -0.454 0.000 1.035 121 K CA -0.472 55.738 56.287 -0.129 0.000 0.776 121 K CB 0.065 32.482 32.500 -0.138 0.000 1.457 121 K HN -0.071 nan 8.250 nan 0.000 0.363 122 G N 0.694 109.111 108.800 -0.639 0.000 2.554 122 G HA2 0.410 4.376 3.960 0.010 0.000 0.238 122 G HA3 0.410 4.376 3.960 0.010 0.000 0.238 122 G C -0.399 173.889 174.900 -1.020 0.000 1.259 122 G CA -0.539 43.833 45.100 -1.213 0.000 0.843 122 G HN 0.393 nan 8.290 nan 0.000 0.582 123 I N 1.261 121.041 120.570 -1.318 0.000 2.466 123 I HA 0.156 4.332 4.170 0.010 0.000 0.289 123 I C -0.736 175.120 176.117 -0.435 0.000 1.026 123 I CA -0.863 60.029 61.300 -0.681 0.000 1.078 123 I CB 2.143 39.862 38.000 -0.469 0.000 1.249 123 I HN 0.254 nan 8.210 nan 0.000 0.429 124 L N 7.098 128.160 121.223 -0.269 0.000 2.315 124 L HA 0.526 4.872 4.340 0.010 0.000 0.278 124 L C 0.465 177.280 176.870 -0.093 0.000 1.088 124 L CA -0.118 54.621 54.840 -0.169 0.000 0.899 124 L CB 0.132 42.100 42.059 -0.152 0.000 1.277 124 L HN 0.609 nan 8.230 nan 0.000 0.431 125 G N 5.285 114.075 108.800 -0.017 0.000 2.378 125 G HA2 0.432 4.397 3.960 0.010 0.000 0.255 125 G HA3 0.432 4.397 3.960 0.010 0.000 0.255 125 G C 0.402 175.303 174.900 0.003 0.000 1.270 125 G CA -0.281 44.837 45.100 0.031 0.000 0.876 125 G HN 0.868 nan 8.290 nan 0.000 0.521 126 I N 1.164 121.712 120.570 -0.037 0.000 3.621 126 I HA 0.398 4.574 4.170 0.010 0.000 0.325 126 I C 0.851 176.988 176.117 0.033 0.000 1.554 126 I CA -0.807 60.475 61.300 -0.029 0.000 1.053 126 I CB 0.479 38.370 38.000 -0.182 0.000 1.302 126 I HN 0.428 nan 8.210 nan 0.000 0.518 127 G N 1.042 109.847 108.800 0.008 0.000 2.494 127 G HA2 0.415 4.381 3.960 0.010 0.000 0.270 127 G HA3 0.415 4.381 3.960 0.010 0.000 0.270 127 G C -0.443 174.470 174.900 0.021 0.000 1.423 127 G CA -0.656 44.419 45.100 -0.042 0.000 1.055 127 G HN 0.208 nan 8.290 nan 0.000 0.536 128 F N -0.019 119.957 119.950 0.043 0.000 2.595 128 F HA 0.011 4.543 4.527 0.008 0.000 0.359 128 F C 2.138 177.920 175.800 -0.030 0.000 1.147 128 F CA 0.126 58.134 58.000 0.014 0.000 1.341 128 F CB 0.990 39.998 39.000 0.014 0.000 1.104 128 F HN 0.578 nan 8.300 nan 0.000 0.603 129 Q N 1.435 121.338 119.800 0.172 0.000 2.181 129 Q HA -0.210 4.135 4.340 0.010 0.000 0.205 129 Q C 1.908 177.887 176.000 -0.035 0.000 0.980 129 Q CA 1.791 57.577 55.803 -0.028 0.000 0.862 129 Q CB -0.025 28.682 28.738 -0.053 0.000 0.905 129 Q HN 0.759 nan 8.270 nan 0.000 0.429 130 S N -1.722 113.993 115.700 0.025 0.000 2.607 130 S HA 0.075 4.551 4.470 0.010 0.000 0.224 130 S C 1.427 176.054 174.600 0.045 0.000 0.969 130 S CA 0.353 58.555 58.200 0.004 0.000 0.927 130 S CB 0.455 63.631 63.200 -0.039 0.000 0.772 130 S HN 0.439 nan 8.310 nan 0.000 0.533 131 G N 0.539 109.392 108.800 0.088 0.000 2.986 131 G HA2 0.195 4.161 3.960 0.010 0.000 0.213 131 G HA3 0.195 4.161 3.960 0.010 0.000 0.213 131 G C 0.138 175.077 174.900 0.066 0.000 1.156 131 G CA -0.557 44.600 45.100 0.095 0.000 0.763 131 G HN 0.569 nan 8.290 nan 0.000 0.547 132 E N 0.593 120.809 120.200 0.026 0.000 2.502 132 E HA 0.280 4.636 4.350 0.010 0.000 0.261 132 E C 0.416 177.061 176.600 0.074 0.000 0.974 132 E CA -0.074 56.358 56.400 0.054 0.000 0.936 132 E CB 0.886 30.547 29.700 -0.066 0.000 0.926 132 E HN 0.140 nan 8.360 nan 0.000 0.459 133 A N 4.271 127.178 122.820 0.144 0.000 3.051 133 A HA 0.002 4.328 4.320 0.010 0.000 0.257 133 A C 0.131 177.718 177.584 0.006 0.000 1.785 133 A CA -0.085 51.966 52.037 0.024 0.000 1.420 133 A CB -0.151 18.794 19.000 -0.091 0.000 1.063 133 A HN 0.468 nan 8.150 nan 0.000 0.630 134 E N 0.253 120.468 120.200 0.027 0.000 2.624 134 E HA 0.265 4.621 4.350 0.010 0.000 0.210 134 E C -0.664 176.111 176.600 0.292 0.000 0.997 134 E CA 0.146 56.644 56.400 0.163 0.000 0.999 134 E CB -0.002 29.833 29.700 0.225 0.000 1.040 134 E HN 0.726 nan 8.360 nan 0.000 0.469 135 F N -1.825 118.199 119.950 0.123 0.000 2.741 135 F HA 0.539 5.071 4.527 0.009 0.000 0.313 135 F C -1.159 174.736 175.800 0.159 0.000 1.153 135 F CA -1.605 56.464 58.000 0.116 0.000 0.931 135 F CB 0.570 39.632 39.000 0.104 0.000 1.335 135 F HN -0.410 nan 8.300 nan 0.000 0.460 136 D N 1.432 121.988 120.400 0.260 0.000 2.308 136 D HA 0.418 5.064 4.640 0.010 0.000 0.251 136 D C -0.771 175.698 176.300 0.282 0.000 1.127 136 D CA 0.516 54.592 54.000 0.127 0.000 0.876 136 D CB 0.858 41.712 40.800 0.090 0.000 1.176 136 D HN 0.660 nan 8.370 nan 0.000 0.446 137 Y N -1.580 118.766 120.300 0.077 0.000 2.715 137 Y HA 0.564 5.119 4.550 0.009 0.000 0.331 137 Y C -1.280 174.662 175.900 0.070 0.000 1.197 137 Y CA -1.551 56.617 58.100 0.115 0.000 1.079 137 Y CB 0.752 39.285 38.460 0.122 0.000 1.298 137 Y HN -0.076 nan 8.280 nan 0.000 0.477 138 D N 2.289 122.875 120.400 0.309 0.000 2.347 138 D HA 0.203 4.849 4.640 0.010 0.000 0.235 138 D C -0.636 175.799 176.300 0.225 0.000 1.149 138 D CA -0.158 53.934 54.000 0.153 0.000 0.850 138 D CB 0.394 41.288 40.800 0.156 0.000 1.061 138 D HN 0.604 nan 8.370 nan 0.000 0.487 139 N N 1.784 120.481 118.700 -0.005 0.000 2.413 139 N HA 0.064 4.810 4.740 0.010 0.000 0.266 139 N C 1.013 176.561 175.510 0.064 0.000 1.238 139 N CA -0.775 52.336 53.050 0.102 0.000 0.972 139 N CB 0.516 38.994 38.487 -0.016 0.000 1.210 139 N HN 0.174 nan 8.380 nan 0.000 0.547 140 L N -0.073 121.164 121.223 0.024 0.000 2.034 140 L HA -0.124 4.222 4.340 0.010 0.000 0.217 140 L C -1.058 175.741 176.870 -0.118 0.000 1.077 140 L CA 2.344 57.128 54.840 -0.093 0.000 0.769 140 L CB -1.579 40.355 42.059 -0.209 0.000 0.890 140 L HN 0.587 nan 8.230 nan 0.000 0.435 141 P HA -0.133 nan 4.420 nan 0.000 0.213 141 P C 2.108 179.450 177.300 0.069 0.000 1.170 141 P CA 1.636 64.781 63.100 0.075 0.000 0.893 141 P CB -0.032 31.806 31.700 0.230 0.000 0.784 142 I N -1.136 119.473 120.570 0.066 0.000 2.361 142 I HA -0.215 3.961 4.170 0.010 0.000 0.251 142 I C 2.423 178.568 176.117 0.046 0.000 1.133 142 I CA 1.429 62.764 61.300 0.060 0.000 1.413 142 I CB -0.604 37.424 38.000 0.047 0.000 1.073 142 I HN 0.029 nan 8.210 nan 0.000 0.424 143 S N 0.916 116.637 115.700 0.035 0.000 2.368 143 S HA -0.059 4.417 4.470 0.010 0.000 0.224 143 S C 2.030 176.634 174.600 0.006 0.000 1.029 143 S CA 1.002 59.221 58.200 0.031 0.000 0.988 143 S CB -0.152 63.069 63.200 0.036 0.000 0.838 143 S HN 0.328 nan 8.310 nan 0.000 0.462 144 L N 0.967 122.175 121.223 -0.024 0.000 2.131 144 L HA -0.038 4.308 4.340 0.010 0.000 0.210 144 L C 2.828 179.706 176.870 0.014 0.000 1.092 144 L CA 1.219 56.039 54.840 -0.034 0.000 0.759 144 L CB -0.371 41.633 42.059 -0.091 0.000 0.903 144 L HN 0.326 nan 8.230 nan 0.000 0.435 145 R N 0.473 120.994 120.500 0.036 0.000 2.055 145 R HA -0.101 4.245 4.340 0.010 0.000 0.226 145 R C 1.922 178.245 176.300 0.039 0.000 1.135 145 R CA 1.493 57.621 56.100 0.048 0.000 0.959 145 R CB -0.204 30.133 30.300 0.061 0.000 0.854 145 R HN 0.430 nan 8.270 nan 0.000 0.431 146 N N 0.258 118.980 118.700 0.038 0.000 2.149 146 N HA -0.194 4.552 4.740 0.010 0.000 0.188 146 N C 1.444 176.972 175.510 0.030 0.000 1.019 146 N CA 1.128 54.200 53.050 0.036 0.000 0.857 146 N CB 0.004 38.515 38.487 0.041 0.000 0.997 146 N HN 0.370 nan 8.380 nan 0.000 0.426 147 Q N -0.449 119.367 119.800 0.026 0.000 2.444 147 Q HA 0.078 4.424 4.340 0.010 0.000 0.206 147 Q C 0.769 176.781 176.000 0.020 0.000 0.948 147 Q CA 0.209 56.025 55.803 0.021 0.000 0.946 147 Q CB 0.584 29.331 28.738 0.016 0.000 1.027 147 Q HN 0.493 nan 8.270 nan 0.000 0.513 148 G N 0.506 109.320 108.800 0.024 0.000 2.159 148 G HA2 -0.282 3.684 3.960 0.010 0.000 0.256 148 G HA3 -0.282 3.684 3.960 0.010 0.000 0.256 148 G C 0.651 175.567 174.900 0.026 0.000 0.977 148 G CA 0.378 45.494 45.100 0.025 0.000 0.652 148 G HN 0.405 nan 8.290 nan 0.000 0.531 149 I N 0.475 121.060 120.570 0.025 0.000 2.333 149 I HA 0.205 4.381 4.170 0.010 0.000 0.246 149 I C 1.644 177.787 176.117 0.045 0.000 1.106 149 I CA 1.401 62.718 61.300 0.028 0.000 1.411 149 I CB -0.116 37.892 38.000 0.014 0.000 1.082 149 I HN 0.496 nan 8.210 nan 0.000 0.420 150 I N -2.868 117.735 120.570 0.054 0.000 2.785 150 I HA 0.558 4.734 4.170 0.010 0.000 0.302 150 I C 1.150 177.307 176.117 0.067 0.000 1.069 150 I CA -0.773 60.573 61.300 0.076 0.000 1.045 150 I CB 1.740 39.810 38.000 0.118 0.000 1.236 150 I HN -0.068 nan 8.210 nan 0.000 0.429 151 G N 4.030 112.869 108.800 0.066 0.000 2.418 151 G HA2 -0.021 3.945 3.960 0.010 0.000 0.217 151 G HA3 -0.021 3.945 3.960 0.010 0.000 0.217 151 G C 0.556 175.491 174.900 0.058 0.000 1.158 151 G CA 0.616 45.748 45.100 0.054 0.000 0.771 151 G HN 0.674 nan 8.290 nan 0.000 0.545 152 K N -1.090 119.353 120.400 0.071 0.000 2.482 152 K HA 0.595 4.921 4.320 0.010 0.000 0.257 152 K C -1.070 175.591 176.600 0.102 0.000 0.969 152 K CA -0.875 55.456 56.287 0.073 0.000 0.842 152 K CB 2.278 34.812 32.500 0.056 0.000 1.359 152 K HN 0.026 nan 8.250 nan 0.000 0.441 153 A N 1.457 124.339 122.820 0.103 0.000 2.785 153 A HA 0.514 4.840 4.320 0.010 0.000 0.294 153 A C -0.421 177.236 177.584 0.121 0.000 1.597 153 A CA 0.311 52.434 52.037 0.143 0.000 1.283 153 A CB -0.910 18.169 19.000 0.132 0.000 1.088 153 A HN 0.653 nan 8.150 nan 0.000 0.568 154 A N 1.940 124.852 122.820 0.154 0.000 2.597 154 A HA 0.814 5.140 4.320 0.010 0.000 0.292 154 A C -1.092 176.538 177.584 0.077 0.000 1.057 154 A CA -0.546 51.464 52.037 -0.046 0.000 0.674 154 A CB 0.893 19.864 19.000 -0.049 0.000 1.278 154 A HN 1.731 nan 8.150 nan 0.000 0.416 155 Y N -2.022 118.291 120.300 0.022 0.000 2.641 155 Y HA 0.791 5.346 4.550 0.008 0.000 0.333 155 Y C -0.430 175.421 175.900 -0.081 0.000 1.174 155 Y CA -1.036 57.005 58.100 -0.098 0.000 1.057 155 Y CB 0.789 39.030 38.460 -0.364 0.000 1.322 155 Y HN 0.550 nan 8.280 nan 0.000 0.457 156 S N 1.869 117.598 115.700 0.048 0.000 2.475 156 S HA 0.621 5.097 4.470 0.010 0.000 0.298 156 S C -1.376 173.131 174.600 -0.155 0.000 1.119 156 S CA -0.614 57.543 58.200 -0.072 0.000 1.085 156 S CB 1.428 64.623 63.200 -0.010 0.000 1.028 156 S HN 0.670 nan 8.310 nan 0.000 0.489 157 L N 4.029 125.119 121.223 -0.222 0.000 2.287 157 L HA 0.530 4.876 4.340 0.010 0.000 0.287 157 L C -1.362 175.315 176.870 -0.323 0.000 1.022 157 L CA -0.457 54.270 54.840 -0.188 0.000 0.814 157 L CB 0.732 42.793 42.059 0.002 0.000 1.217 157 L HN 0.721 nan 8.230 nan 0.000 0.420 158 Y N 6.293 126.395 120.300 -0.331 0.000 2.787 158 Y HA 0.469 5.025 4.550 0.010 0.000 0.352 158 Y C -1.231 174.580 175.900 -0.147 0.000 1.027 158 Y CA -0.925 57.061 58.100 -0.190 0.000 1.219 158 Y CB 0.498 38.980 38.460 0.037 0.000 1.110 158 Y HN 0.492 nan 8.280 nan 0.000 0.614 159 L N 5.225 126.195 121.223 -0.420 0.000 2.418 159 L HA 0.107 4.453 4.340 0.010 0.000 0.274 159 L C 0.834 177.347 176.870 -0.596 0.000 1.135 159 L CA 0.177 54.643 54.840 -0.623 0.000 0.870 159 L CB 0.332 42.002 42.059 -0.649 0.000 1.154 159 L HN 0.678 nan 8.230 nan 0.000 0.462 160 N N 1.413 119.807 118.700 -0.510 0.000 2.285 160 N HA 0.028 4.774 4.740 0.010 0.000 0.278 160 N C 0.095 175.384 175.510 -0.368 0.000 1.289 160 N CA -0.115 52.593 53.050 -0.569 0.000 0.934 160 N CB 0.681 38.964 38.487 -0.342 0.000 1.048 160 N HN 0.526 nan 8.380 nan 0.000 0.499 161 S N -1.130 114.216 115.700 -0.591 0.000 2.585 161 S HA 0.330 4.805 4.470 0.010 0.000 0.273 161 S C 1.241 175.690 174.600 -0.251 0.000 1.339 161 S CA -0.012 57.814 58.200 -0.622 0.000 1.028 161 S CB 0.644 63.248 63.200 -0.994 0.000 0.906 161 S HN 0.529 nan 8.310 nan 0.000 0.528 162 A N 2.959 125.682 122.820 -0.162 0.000 1.958 162 A HA -0.169 4.157 4.320 0.010 0.000 0.221 162 A C 1.632 179.175 177.584 -0.068 0.000 1.178 162 A CA 2.247 54.243 52.037 -0.068 0.000 0.642 162 A CB -0.827 18.144 19.000 -0.049 0.000 0.816 162 A HN 0.939 nan 8.150 nan 0.000 0.453 163 E N 0.271 120.409 120.200 -0.104 0.000 2.478 163 E HA 0.491 4.847 4.350 0.010 0.000 0.194 163 E C 0.766 177.315 176.600 -0.085 0.000 1.045 163 E CA 0.373 56.725 56.400 -0.080 0.000 0.868 163 E CB -0.714 28.941 29.700 -0.075 0.000 0.885 163 E HN 0.508 nan 8.360 nan 0.000 0.505 164 A N 0.769 123.519 122.820 -0.116 0.000 2.445 164 A HA 0.248 4.574 4.320 0.010 0.000 0.242 164 A C 1.336 178.889 177.584 -0.053 0.000 1.075 164 A CA 0.342 52.322 52.037 -0.095 0.000 0.777 164 A CB 0.754 19.671 19.000 -0.139 0.000 1.013 164 A HN 0.172 nan 8.150 nan 0.000 0.493 165 S N -0.043 115.637 115.700 -0.034 0.000 2.439 165 S HA 0.088 4.564 4.470 0.010 0.000 0.224 165 S C 0.959 175.552 174.600 -0.012 0.000 1.029 165 S CA 1.342 59.531 58.200 -0.019 0.000 0.946 165 S CB -0.253 62.946 63.200 -0.002 0.000 0.797 165 S HN 1.336 nan 8.310 nan 0.000 0.504 166 T N -1.994 112.554 114.554 -0.011 0.000 2.883 166 T HA 0.787 5.143 4.350 0.010 0.000 0.296 166 T C -0.066 174.653 174.700 0.033 0.000 1.117 166 T CA -0.249 61.837 62.100 -0.025 0.000 1.006 166 T CB 1.476 70.294 68.868 -0.083 0.000 1.191 166 T HN 0.245 nan 8.240 nan 0.000 0.508 167 G N -0.124 108.708 108.800 0.054 0.000 3.086 167 G HA2 0.698 4.664 3.960 0.010 0.000 0.282 167 G HA3 0.698 4.664 3.960 0.010 0.000 0.282 167 G C -1.822 173.153 174.900 0.126 0.000 1.343 167 G CA -0.865 44.272 45.100 0.062 0.000 0.895 167 G HN 0.798 nan 8.290 nan 0.000 0.557 168 Q N -0.740 119.184 119.800 0.206 0.000 2.340 168 Q HA 0.440 4.786 4.340 0.010 0.000 0.276 168 Q C -1.706 174.320 176.000 0.042 0.000 1.048 168 Q CA -0.560 55.321 55.803 0.130 0.000 0.832 168 Q CB 3.243 32.083 28.738 0.169 0.000 1.373 168 Q HN 0.596 nan 8.270 nan 0.000 0.409 169 I N 2.279 122.807 120.570 -0.069 0.000 2.498 169 I HA 0.516 4.692 4.170 0.010 0.000 0.290 169 I C -1.471 174.503 176.117 -0.238 0.000 1.032 169 I CA -0.943 60.232 61.300 -0.209 0.000 1.073 169 I CB 1.205 38.980 38.000 -0.375 0.000 1.251 169 I HN 0.604 nan 8.210 nan 0.000 0.426 170 I N 7.801 128.251 120.570 -0.200 0.000 2.382 170 I HA 0.293 4.469 4.170 0.010 0.000 0.285 170 I C -0.951 175.104 176.117 -0.104 0.000 1.007 170 I CA -0.483 60.760 61.300 -0.096 0.000 1.142 170 I CB 1.100 39.126 38.000 0.043 0.000 1.289 170 I HN 0.404 nan 8.210 nan 0.000 0.453 171 F N 4.225 124.235 119.950 0.099 0.000 2.467 171 F HA 0.358 4.890 4.527 0.009 0.000 0.362 171 F C 1.551 177.418 175.800 0.110 0.000 1.090 171 F CA 0.322 58.401 58.000 0.132 0.000 1.202 171 F CB 0.793 39.831 39.000 0.062 0.000 1.113 171 F HN 0.760 nan 8.300 nan 0.000 0.541 172 G N 2.095 111.056 108.800 0.269 0.000 2.168 172 G HA2 -0.119 3.847 3.960 0.010 0.000 0.263 172 G HA3 -0.119 3.847 3.960 0.010 0.000 0.263 172 G C 0.315 175.287 174.900 0.120 0.000 0.977 172 G CA 0.057 45.259 45.100 0.169 0.000 0.659 172 G HN 1.238 nan 8.290 nan 0.000 0.533 173 G N -1.267 107.603 108.800 0.118 0.000 2.798 173 G HA2 0.772 4.738 3.960 0.010 0.000 0.286 173 G HA3 0.772 4.738 3.960 0.010 0.000 0.286 173 G C -1.134 173.839 174.900 0.122 0.000 1.389 173 G CA -0.914 44.247 45.100 0.101 0.000 0.894 173 G HN 0.696 nan 8.290 nan 0.000 0.488 174 I N 0.240 120.889 120.570 0.131 0.000 2.644 174 I HA 0.218 4.394 4.170 0.010 0.000 0.291 174 I C -1.488 174.706 176.117 0.128 0.000 1.180 174 I CA -0.643 60.779 61.300 0.203 0.000 1.040 174 I CB 2.732 40.836 38.000 0.174 0.000 1.255 174 I HN 0.356 nan 8.210 nan 0.000 0.422 175 D N 6.891 127.359 120.400 0.112 0.000 2.564 175 D HA 0.126 4.772 4.640 0.010 0.000 0.226 175 D C 1.065 177.194 176.300 -0.284 0.000 1.149 175 D CA -0.153 53.794 54.000 -0.088 0.000 0.994 175 D CB 0.692 41.433 40.800 -0.099 0.000 1.029 175 D HN 0.379 nan 8.370 nan 0.000 0.517 176 K N 1.041 121.331 120.400 -0.183 0.000 2.374 176 K HA -0.189 4.137 4.320 0.010 0.000 0.202 176 K C 1.246 177.416 176.600 -0.718 0.000 1.044 176 K CA 0.938 56.995 56.287 -0.383 0.000 0.933 176 K CB 0.076 32.460 32.500 -0.193 0.000 0.745 176 K HN 0.306 nan 8.250 nan 0.000 0.474 177 A N 0.778 123.303 122.820 -0.492 0.000 2.307 177 A HA 0.036 4.362 4.320 0.010 0.000 0.218 177 A C 1.250 178.570 177.584 -0.440 0.000 1.228 177 A CA 0.186 51.965 52.037 -0.429 0.000 0.857 177 A CB 0.182 19.025 19.000 -0.262 0.000 0.897 177 A HN 0.126 nan 8.150 nan 0.000 0.495 178 K N -0.376 119.682 120.400 -0.571 0.000 2.414 178 K HA 0.218 4.544 4.320 0.010 0.000 0.204 178 K C -1.035 175.428 176.600 -0.229 0.000 1.026 178 K CA -0.061 55.976 56.287 -0.416 0.000 1.108 178 K CB 0.373 32.536 32.500 -0.562 0.000 0.855 178 K HN 0.708 nan 8.250 nan 0.000 0.517 179 Y N -2.690 117.408 120.300 -0.336 0.000 2.457 179 Y HA 0.494 5.049 4.550 0.009 0.000 0.343 179 Y C -0.282 175.530 175.900 -0.146 0.000 0.994 179 Y CA -1.386 56.597 58.100 -0.196 0.000 1.031 179 Y CB 1.132 39.476 38.460 -0.192 0.000 1.246 179 Y HN -0.253 nan 8.280 nan 0.000 0.449 180 S N 2.309 118.036 115.700 0.045 0.000 2.614 180 S HA 0.646 5.122 4.470 0.010 0.000 0.265 180 S C 0.873 175.531 174.600 0.097 0.000 1.303 180 S CA 0.571 58.771 58.200 -0.001 0.000 1.000 180 S CB 0.149 63.341 63.200 -0.014 0.000 0.935 180 S HN 1.928 nan 8.310 nan 0.000 0.551 181 G N 1.856 110.682 108.800 0.043 0.000 2.578 181 G HA2 -0.222 3.744 3.960 0.010 0.000 0.284 181 G HA3 -0.222 3.744 3.960 0.010 0.000 0.284 181 G C -0.015 174.976 174.900 0.151 0.000 1.283 181 G CA 0.126 45.269 45.100 0.072 0.000 0.944 181 G HN 1.288 nan 8.290 nan 0.000 0.558 182 S N -1.094 114.685 115.700 0.131 0.000 2.482 182 S HA 0.599 5.075 4.470 0.010 0.000 0.303 182 S C 0.192 174.820 174.600 0.047 0.000 1.091 182 S CA -0.731 57.557 58.200 0.147 0.000 1.057 182 S CB 1.001 64.247 63.200 0.076 0.000 1.031 182 S HN 0.811 nan 8.310 nan 0.000 0.485 183 L N 4.141 125.316 121.223 -0.080 0.000 2.529 183 L HA 0.209 4.555 4.340 0.010 0.000 0.287 183 L C -0.321 176.482 176.870 -0.112 0.000 1.241 183 L CA 0.836 55.523 54.840 -0.255 0.000 0.857 183 L CB 0.495 42.316 42.059 -0.396 0.000 1.113 183 L HN 0.439 nan 8.230 nan 0.000 0.504 184 V N 2.695 122.545 119.914 -0.108 0.000 2.531 184 V HA 0.309 4.435 4.120 0.010 0.000 0.301 184 V C -0.739 175.304 176.094 -0.085 0.000 1.034 184 V CA -1.158 61.104 62.300 -0.063 0.000 0.865 184 V CB 1.971 33.780 31.823 -0.022 0.000 0.995 184 V HN 0.620 nan 8.190 nan 0.000 0.424 185 D N 4.708 125.069 120.400 -0.065 0.000 2.390 185 D HA 0.441 5.087 4.640 0.010 0.000 0.249 185 D C -0.409 175.852 176.300 -0.065 0.000 1.144 185 D CA 0.348 54.304 54.000 -0.072 0.000 0.880 185 D CB 1.225 41.997 40.800 -0.048 0.000 1.182 185 D HN 0.299 nan 8.370 nan 0.000 0.451 186 L N 4.478 125.644 121.223 -0.095 0.000 2.349 186 L HA 0.358 4.704 4.340 0.010 0.000 0.278 186 L C -2.289 174.544 176.870 -0.063 0.000 0.996 186 L CA -2.008 52.784 54.840 -0.080 0.000 0.825 186 L CB 2.376 44.346 42.059 -0.148 0.000 1.243 186 L HN 0.088 nan 8.230 nan 0.000 0.412 187 P HA 0.140 nan 4.420 nan 0.000 0.271 187 P C -0.384 176.921 177.300 0.007 0.000 1.216 187 P CA -0.071 63.028 63.100 -0.003 0.000 0.776 187 P CB 1.174 32.880 31.700 0.011 0.000 0.881 188 I N 2.859 123.452 120.570 0.038 0.000 2.452 188 I HA 0.015 4.191 4.170 0.010 0.000 0.287 188 I C 1.708 177.879 176.117 0.090 0.000 1.079 188 I CA 0.182 61.529 61.300 0.079 0.000 1.387 188 I CB 0.662 38.776 38.000 0.188 0.000 1.404 188 I HN 0.405 nan 8.210 nan 0.000 0.522 189 T N 0.587 115.187 114.554 0.077 0.000 3.188 189 T HA 0.111 4.467 4.350 0.010 0.000 0.250 189 T C 0.424 175.169 174.700 0.074 0.000 1.077 189 T CA -0.348 61.791 62.100 0.066 0.000 0.967 189 T CB 0.031 68.932 68.868 0.055 0.000 1.006 189 T HN 0.467 nan 8.240 nan 0.000 0.552 190 S N -0.645 115.125 115.700 0.117 0.000 2.595 190 S HA 0.424 4.899 4.470 0.010 0.000 0.281 190 S C 0.281 174.949 174.600 0.114 0.000 1.117 190 S CA -0.702 57.565 58.200 0.113 0.000 0.873 190 S CB 1.936 65.218 63.200 0.136 0.000 1.108 190 S HN 0.185 nan 8.310 nan 0.000 0.477 191 E N 1.062 121.276 120.200 0.024 0.000 2.415 191 E HA 0.167 4.523 4.350 0.010 0.000 0.197 191 E C 0.609 177.142 176.600 -0.111 0.000 1.007 191 E CA 0.368 56.684 56.400 -0.141 0.000 0.890 191 E CB 0.276 29.901 29.700 -0.125 0.000 0.891 191 E HN 0.521 nan 8.360 nan 0.000 0.496 192 K N 0.009 120.485 120.400 0.126 0.000 2.450 192 K HA 0.188 4.514 4.320 0.010 0.000 0.206 192 K C 0.182 176.971 176.600 0.316 0.000 1.148 192 K CA 0.165 56.586 56.287 0.224 0.000 1.014 192 K CB 1.141 33.702 32.500 0.101 0.000 0.966 192 K HN -0.183 nan 8.250 nan 0.000 0.566 193 K N 1.069 121.641 120.400 0.285 0.000 2.371 193 K HA 0.312 4.638 4.320 0.010 0.000 0.251 193 K C -0.997 175.686 176.600 0.139 0.000 0.934 193 K CA -0.932 55.457 56.287 0.169 0.000 0.798 193 K CB 1.930 34.492 32.500 0.104 0.000 1.204 193 K HN -0.222 nan 8.250 nan 0.000 0.427 194 L N 2.876 124.108 121.223 0.015 0.000 2.382 194 L HA 0.125 4.470 4.340 0.010 0.000 0.259 194 L C -0.107 176.782 176.870 0.031 0.000 1.291 194 L CA 0.781 55.609 54.840 -0.020 0.000 1.176 194 L CB -1.054 41.020 42.059 0.026 0.000 1.373 194 L HN 0.573 nan 8.230 nan 0.000 0.426 195 T N 0.502 115.086 114.554 0.050 0.000 2.925 195 T HA 0.747 5.103 4.350 0.010 0.000 0.285 195 T C -0.199 174.511 174.700 0.016 0.000 1.021 195 T CA -0.413 61.707 62.100 0.033 0.000 1.042 195 T CB 2.462 71.364 68.868 0.056 0.000 1.037 195 T HN 0.040 nan 8.240 nan 0.000 0.481 196 V N 0.752 120.670 119.914 0.008 0.000 3.040 196 V HA 0.757 4.883 4.120 0.010 0.000 0.312 196 V C 0.499 176.652 176.094 0.099 0.000 1.115 196 V CA -0.914 61.393 62.300 0.011 0.000 0.998 196 V CB 2.335 34.096 31.823 -0.103 0.000 1.042 196 V HN 1.032 nan 8.190 nan 0.000 0.433 197 G N 1.666 110.539 108.800 0.122 0.000 2.390 197 G HA2 0.509 4.474 3.960 0.010 0.000 0.270 197 G HA3 0.509 4.474 3.960 0.010 0.000 0.270 197 G C -1.156 173.894 174.900 0.249 0.000 1.211 197 G CA -0.085 45.104 45.100 0.148 0.000 0.842 197 G HN 0.506 nan 8.290 nan 0.000 0.519 198 L N 2.764 124.093 121.223 0.176 0.000 2.319 198 L HA 0.532 4.878 4.340 0.010 0.000 0.281 198 L C 1.194 178.086 176.870 0.038 0.000 1.005 198 L CA -0.882 54.023 54.840 0.108 0.000 0.828 198 L CB 1.479 43.607 42.059 0.115 0.000 1.227 198 L HN 0.471 nan 8.230 nan 0.000 0.415 199 R N 1.975 122.473 120.500 -0.004 0.000 2.055 199 R HA 0.249 4.595 4.340 0.010 0.000 0.226 199 R C 0.331 176.601 176.300 -0.050 0.000 1.135 199 R CA 1.112 57.204 56.100 -0.013 0.000 0.959 199 R CB -0.551 29.746 30.300 -0.006 0.000 0.854 199 R HN 0.799 nan 8.270 nan 0.000 0.431 200 S N -1.382 114.260 115.700 -0.098 0.000 2.688 200 S HA 0.613 5.089 4.470 0.010 0.000 0.275 200 S C -0.904 173.566 174.600 -0.216 0.000 1.175 200 S CA -0.956 57.163 58.200 -0.135 0.000 0.818 200 S CB 2.248 65.380 63.200 -0.114 0.000 1.157 200 S HN -0.127 nan 8.310 nan 0.000 0.482 201 V N 1.406 121.153 119.914 -0.279 0.000 2.668 201 V HA 0.563 4.689 4.120 0.010 0.000 0.304 201 V C -1.105 174.775 176.094 -0.357 0.000 1.071 201 V CA -0.634 61.398 62.300 -0.447 0.000 0.894 201 V CB 1.570 33.025 31.823 -0.613 0.000 1.008 201 V HN 0.973 nan 8.190 nan 0.000 0.425 202 N N 3.048 121.544 118.700 -0.341 0.000 2.476 202 N HA 0.588 5.334 4.740 0.010 0.000 0.257 202 N C -1.073 174.298 175.510 -0.233 0.000 0.970 202 N CA -0.272 52.642 53.050 -0.227 0.000 0.938 202 N CB 1.545 39.941 38.487 -0.152 0.000 1.144 202 N HN 0.464 nan 8.380 nan 0.000 0.500 203 V N 4.600 124.393 119.914 -0.202 0.000 2.370 203 V HA 0.354 4.480 4.120 0.010 0.000 0.279 203 V C 0.566 176.600 176.094 -0.101 0.000 1.029 203 V CA -0.747 61.453 62.300 -0.167 0.000 0.870 203 V CB 1.060 32.777 31.823 -0.176 0.000 0.984 203 V HN 0.820 nan 8.190 nan 0.000 0.451 204 R N 3.694 124.150 120.500 -0.073 0.000 3.358 204 R HA -0.260 4.086 4.340 0.010 0.000 0.248 204 R C 1.236 177.506 176.300 -0.049 0.000 0.981 204 R CA 0.645 56.715 56.100 -0.051 0.000 0.662 204 R CB -1.868 28.400 30.300 -0.052 0.000 1.037 204 R HN 1.520 nan 8.270 nan 0.000 0.460 205 G N -0.313 108.455 108.800 -0.052 0.000 2.217 205 G HA2 -0.397 3.569 3.960 0.010 0.000 0.246 205 G HA3 -0.397 3.569 3.960 0.010 0.000 0.246 205 G C 0.196 175.068 174.900 -0.047 0.000 0.990 205 G CA 0.300 45.374 45.100 -0.044 0.000 0.627 205 G HN 0.488 nan 8.290 nan 0.000 0.522 206 R N 1.256 121.723 120.500 -0.055 0.000 2.234 206 R HA 0.307 4.653 4.340 0.010 0.000 0.324 206 R C -0.020 176.230 176.300 -0.082 0.000 1.054 206 R CA -0.449 55.623 56.100 -0.047 0.000 0.912 206 R CB 0.163 30.449 30.300 -0.023 0.000 1.030 206 R HN 0.292 nan 8.270 nan 0.000 0.455 207 N N 3.865 122.522 118.700 -0.073 0.000 2.458 207 N HA 0.092 4.838 4.740 0.010 0.000 0.270 207 N C -1.382 174.066 175.510 -0.104 0.000 1.102 207 N CA -0.095 52.899 53.050 -0.093 0.000 0.967 207 N CB 1.264 39.707 38.487 -0.072 0.000 1.078 207 N HN 0.234 nan 8.380 nan 0.000 0.471 208 V N 3.595 123.424 119.914 -0.142 0.000 2.357 208 V HA 0.160 4.285 4.120 0.010 0.000 0.281 208 V C -0.244 175.763 176.094 -0.146 0.000 1.015 208 V CA -1.081 61.129 62.300 -0.150 0.000 0.827 208 V CB 1.156 32.857 31.823 -0.204 0.000 1.018 208 V HN 0.620 nan 8.190 nan 0.000 0.432 209 D N 2.960 123.298 120.400 -0.104 0.000 2.449 209 D HA 0.354 5.000 4.640 0.010 0.000 0.236 209 D C 0.684 176.935 176.300 -0.082 0.000 1.149 209 D CA 0.741 54.691 54.000 -0.083 0.000 0.878 209 D CB 2.357 43.123 40.800 -0.057 0.000 1.198 209 D HN 0.615 nan 8.370 nan 0.000 0.446 210 A N 2.787 125.570 122.820 -0.061 0.000 1.971 210 A HA 0.084 4.410 4.320 0.010 0.000 0.200 210 A C 0.826 178.411 177.584 0.001 0.000 1.658 210 A CA 0.578 52.596 52.037 -0.031 0.000 0.962 210 A CB -0.395 18.590 19.000 -0.026 0.000 1.053 210 A HN 0.830 nan 8.150 nan 0.000 0.533 214 N N -0.159 118.589 118.700 0.080 0.000 2.370 214 N HA 0.707 5.452 4.740 0.010 0.000 0.303 214 N C -1.166 174.392 175.510 0.080 0.000 1.103 214 N CA -0.691 52.408 53.050 0.081 0.000 0.848 214 N CB 2.206 40.729 38.487 0.061 0.000 1.235 214 N HN 0.616 nan 8.380 nan 0.000 0.496 215 V N -0.787 119.173 119.914 0.076 0.000 2.841 215 V HA 0.563 4.689 4.120 0.010 0.000 0.310 215 V C -0.871 175.216 176.094 -0.012 0.000 1.090 215 V CA -1.087 61.228 62.300 0.025 0.000 0.930 215 V CB 1.579 33.433 31.823 0.052 0.000 1.014 215 V HN 0.503 nan 8.190 nan 0.000 0.425 216 L N 4.917 126.110 121.223 -0.050 0.000 2.278 216 L HA 0.524 4.870 4.340 0.010 0.000 0.287 216 L C -0.335 176.501 176.870 -0.056 0.000 1.072 216 L CA 0.001 54.822 54.840 -0.032 0.000 0.819 216 L CB 0.556 42.604 42.059 -0.018 0.000 1.176 216 L HN 0.712 nan 8.230 nan 0.000 0.435 217 L N 5.276 126.478 121.223 -0.035 0.000 2.282 217 L HA 0.345 4.691 4.340 0.010 0.000 0.287 217 L C -0.633 176.301 176.870 0.107 0.000 1.075 217 L CA -0.254 54.573 54.840 -0.022 0.000 0.839 217 L CB 0.411 42.414 42.059 -0.092 0.000 1.219 217 L HN 0.588 nan 8.230 nan 0.000 0.434 218 D N 1.082 121.529 120.400 0.078 0.000 2.469 218 D HA 0.131 4.777 4.640 0.010 0.000 0.251 218 D C 1.047 177.387 176.300 0.066 0.000 1.173 218 D CA -0.428 53.618 54.000 0.076 0.000 0.882 218 D CB 1.681 42.511 40.800 0.050 0.000 1.129 218 D HN 0.392 nan 8.370 nan 0.000 0.549 219 S N 1.747 117.470 115.700 0.039 0.000 2.442 219 S HA -0.059 4.417 4.470 0.010 0.000 0.236 219 S C 1.846 176.461 174.600 0.025 0.000 1.007 219 S CA 0.782 58.984 58.200 0.003 0.000 0.965 219 S CB -0.188 62.967 63.200 -0.076 0.000 0.773 219 S HN 0.445 nan 8.310 nan 0.000 0.504 220 G N 0.551 109.357 108.800 0.010 0.000 3.124 220 G HA2 0.300 4.266 3.960 0.010 0.000 0.212 220 G HA3 0.300 4.266 3.960 0.010 0.000 0.212 220 G C 0.017 174.939 174.900 0.037 0.000 1.181 220 G CA 0.054 45.157 45.100 0.005 0.000 0.803 220 G HN 0.490 nan 8.290 nan 0.000 0.529 221 T N -0.071 114.527 114.554 0.073 0.000 2.807 221 T HA 0.357 4.713 4.350 0.010 0.000 0.279 221 T C 1.312 176.087 174.700 0.126 0.000 0.993 221 T CA -0.415 61.753 62.100 0.114 0.000 0.970 221 T CB 1.995 70.948 68.868 0.141 0.000 0.950 221 T HN -0.015 nan 8.240 nan 0.000 0.441 222 T N 3.236 117.863 114.554 0.123 0.000 2.668 222 T HA 0.041 4.396 4.350 0.010 0.000 0.262 222 T C 1.309 176.054 174.700 0.076 0.000 1.045 222 T CA 1.173 63.324 62.100 0.085 0.000 1.152 222 T CB -0.274 68.614 68.868 0.033 0.000 0.864 222 T HN 0.727 nan 8.240 nan 0.000 0.419 223 I N -1.665 118.943 120.570 0.062 0.000 4.030 223 I HA 0.668 4.844 4.170 0.010 0.000 0.248 223 I C -0.570 175.543 176.117 -0.006 0.000 1.284 223 I CA -1.071 60.232 61.300 0.005 0.000 1.223 223 I CB 1.537 39.456 38.000 -0.135 0.000 1.446 223 I HN -0.155 nan 8.210 nan 0.000 0.519 224 S N -0.835 114.774 115.700 -0.152 0.000 2.568 224 S HA 0.728 5.204 4.470 0.010 0.000 0.293 224 S C -1.564 172.748 174.600 -0.480 0.000 1.089 224 S CA -0.311 57.791 58.200 -0.163 0.000 0.945 224 S CB 1.533 64.754 63.200 0.036 0.000 1.077 224 S HN 0.489 nan 8.310 nan 0.000 0.485 225 Y N 0.210 120.355 120.300 -0.258 0.000 2.581 225 Y HA 0.770 5.326 4.550 0.010 0.000 0.345 225 Y C -0.743 174.859 175.900 -0.497 0.000 1.036 225 Y CA -1.060 56.921 58.100 -0.198 0.000 1.042 225 Y CB 1.171 39.566 38.460 -0.108 0.000 1.289 225 Y HN 0.626 nan 8.280 nan 0.000 0.471 226 F N -1.256 118.783 119.950 0.147 0.000 2.711 226 F HA 0.455 4.988 4.527 0.010 0.000 0.313 226 F C 0.088 175.921 175.800 0.056 0.000 1.141 226 F CA -1.154 56.890 58.000 0.073 0.000 0.941 226 F CB 1.581 40.594 39.000 0.022 0.000 1.349 226 F HN 0.251 nan 8.300 nan 0.000 0.464 227 T N 1.245 115.963 114.554 0.272 0.000 2.903 227 T HA 0.065 4.420 4.350 0.010 0.000 0.314 227 T C 1.343 176.105 174.700 0.103 0.000 1.078 227 T CA 0.125 62.311 62.100 0.142 0.000 1.114 227 T CB 0.742 69.674 68.868 0.106 0.000 0.987 227 T HN 0.635 nan 8.240 nan 0.000 0.548 228 R N 1.714 122.255 120.500 0.067 0.000 2.179 228 R HA -0.215 4.131 4.340 0.010 0.000 0.238 228 R C 2.610 178.913 176.300 0.006 0.000 1.119 228 R CA 2.759 58.882 56.100 0.039 0.000 0.915 228 R CB -0.796 29.524 30.300 0.034 0.000 0.870 228 R HN 0.779 nan 8.270 nan 0.000 0.432 229 S N -0.007 115.689 115.700 -0.006 0.000 2.382 229 S HA -0.142 4.333 4.470 0.010 0.000 0.228 229 S C 2.157 176.721 174.600 -0.060 0.000 1.027 229 S CA 1.466 59.644 58.200 -0.036 0.000 0.991 229 S CB -0.556 62.622 63.200 -0.037 0.000 0.823 229 S HN 0.427 nan 8.310 nan 0.000 0.469 230 I N 0.986 121.527 120.570 -0.049 0.000 2.142 230 I HA -0.119 4.057 4.170 0.010 0.000 0.240 230 I C 2.671 178.705 176.117 -0.139 0.000 1.078 230 I CA 1.302 62.537 61.300 -0.107 0.000 1.343 230 I CB -0.513 37.433 38.000 -0.089 0.000 1.046 230 I HN 0.287 nan 8.210 nan 0.000 0.405 231 V N 1.253 121.133 119.914 -0.055 0.000 2.343 231 V HA -0.282 3.844 4.120 0.010 0.000 0.247 231 V C 2.614 178.619 176.094 -0.148 0.000 1.051 231 V CA 1.916 64.174 62.300 -0.070 0.000 1.036 231 V CB -0.476 31.359 31.823 0.019 0.000 0.654 231 V HN 0.352 nan 8.190 nan 0.000 0.451 232 R N -0.084 120.338 120.500 -0.130 0.000 2.120 232 R HA -0.128 4.217 4.340 0.010 0.000 0.234 232 R C 2.219 178.461 176.300 -0.097 0.000 1.123 232 R CA 1.613 57.625 56.100 -0.147 0.000 0.975 232 R CB -0.436 29.805 30.300 -0.097 0.000 0.866 232 R HN 0.563 nan 8.270 nan 0.000 0.446 233 N N 0.717 119.358 118.700 -0.098 0.000 2.216 233 N HA -0.072 4.674 4.740 0.010 0.000 0.183 233 N C 1.819 177.303 175.510 -0.044 0.000 1.017 233 N CA 1.065 54.078 53.050 -0.062 0.000 0.861 233 N CB 0.060 38.483 38.487 -0.106 0.000 0.986 233 N HN 0.208 nan 8.380 nan 0.000 0.428 234 I N 1.103 121.590 120.570 -0.139 0.000 2.252 234 I HA -0.215 3.961 4.170 0.010 0.000 0.245 234 I C 2.075 178.115 176.117 -0.128 0.000 1.102 234 I CA 0.757 61.954 61.300 -0.172 0.000 1.385 234 I CB -0.187 37.659 38.000 -0.257 0.000 1.064 234 I HN 0.062 nan 8.210 nan 0.000 0.414 235 L N -0.531 120.605 121.223 -0.146 0.000 2.141 235 L HA -0.235 4.111 4.340 0.010 0.000 0.209 235 L C 2.663 179.494 176.870 -0.064 0.000 1.094 235 L CA 1.247 55.991 54.840 -0.160 0.000 0.763 235 L CB -0.655 41.182 42.059 -0.369 0.000 0.908 235 L HN 0.278 nan 8.230 nan 0.000 0.437 236 Y N 0.781 121.002 120.300 -0.131 0.000 2.163 236 Y HA -0.221 4.334 4.550 0.010 0.000 0.288 236 Y C 2.495 178.353 175.900 -0.069 0.000 1.136 236 Y CA 1.266 59.316 58.100 -0.084 0.000 1.147 236 Y CB -0.248 38.163 38.460 -0.082 0.000 0.987 236 Y HN 0.073 nan 8.280 nan 0.000 0.509 237 A N 0.473 123.223 122.820 -0.116 0.000 1.902 237 A HA -0.159 4.167 4.320 0.010 0.000 0.217 237 A C 2.305 179.776 177.584 -0.187 0.000 1.181 237 A CA 1.938 53.866 52.037 -0.181 0.000 0.623 237 A CB -1.166 17.787 19.000 -0.077 0.000 0.818 237 A HN 0.568 nan 8.150 nan 0.000 0.443 238 I N -0.954 119.538 120.570 -0.130 0.000 2.361 238 I HA -0.096 4.080 4.170 0.010 0.000 0.251 238 I C 1.705 177.762 176.117 -0.099 0.000 1.133 238 I CA 1.137 62.383 61.300 -0.090 0.000 1.413 238 I CB -0.298 37.669 38.000 -0.055 0.000 1.073 238 I HN 0.540 nan 8.210 nan 0.000 0.424 239 G N 1.166 109.883 108.800 -0.139 0.000 2.165 239 G HA2 -0.173 3.792 3.960 0.010 0.000 0.226 239 G HA3 -0.173 3.792 3.960 0.010 0.000 0.226 239 G C 0.296 175.176 174.900 -0.033 0.000 1.035 239 G CA -0.082 44.945 45.100 -0.121 0.000 0.744 239 G HN 0.612 nan 8.290 nan 0.000 0.501 240 A N -0.464 122.359 122.820 0.005 0.000 2.483 240 A HA 0.586 4.912 4.320 0.010 0.000 0.238 240 A C 0.642 178.307 177.584 0.136 0.000 1.070 240 A CA 1.018 53.108 52.037 0.089 0.000 0.770 240 A CB 0.453 19.539 19.000 0.143 0.000 1.008 240 A HN 1.231 nan 8.150 nan 0.000 0.497 241 Q N 2.387 122.253 119.800 0.109 0.000 2.307 241 Q HA 0.551 4.897 4.340 0.010 0.000 0.262 241 Q C -0.466 175.509 176.000 -0.042 0.000 0.961 241 Q CA -0.554 55.280 55.803 0.053 0.000 0.882 241 Q CB 1.030 29.779 28.738 0.019 0.000 1.264 241 Q HN 0.836 nan 8.270 nan 0.000 0.446 242 M N 4.154 123.665 119.600 -0.147 0.000 2.200 242 M HA 0.276 4.762 4.480 0.010 0.000 0.355 242 M C -1.361 174.642 176.300 -0.495 0.000 1.283 242 M CA 0.437 55.396 55.300 -0.569 0.000 1.124 242 M CB 0.469 32.772 32.600 -0.495 0.000 1.625 242 M HN 0.657 nan 8.290 nan 0.000 0.463 243 K N 3.425 123.437 120.400 -0.647 0.000 2.372 243 K HA 0.675 5.001 4.320 0.010 0.000 0.251 243 K C -1.742 174.416 176.600 -0.737 0.000 1.055 243 K CA -0.683 55.338 56.287 -0.444 0.000 0.879 243 K CB 1.980 34.378 32.500 -0.171 0.000 1.384 243 K HN 0.572 nan 8.250 nan 0.000 0.465 244 F N 0.999 120.909 119.950 -0.068 0.000 2.540 244 F HA 0.194 4.727 4.527 0.010 0.000 0.317 244 F C 0.155 175.939 175.800 -0.025 0.000 1.104 244 F CA -0.970 56.999 58.000 -0.052 0.000 0.913 244 F CB 1.424 40.405 39.000 -0.032 0.000 1.170 244 F HN 0.560 nan 8.300 nan 0.000 0.450 245 D N -0.382 120.095 120.400 0.128 0.000 2.447 245 D HA 0.182 4.828 4.640 0.010 0.000 0.265 245 D C 0.765 177.118 176.300 0.088 0.000 1.250 245 D CA -0.589 53.455 54.000 0.072 0.000 1.046 245 D CB 0.268 41.079 40.800 0.019 0.000 1.095 245 D HN 0.307 nan 8.370 nan 0.000 0.555 246 S N -1.354 114.380 115.700 0.056 0.000 2.584 246 S HA 0.025 4.501 4.470 0.010 0.000 0.240 246 S C 1.337 175.965 174.600 0.047 0.000 0.975 246 S CA 0.690 58.921 58.200 0.052 0.000 0.949 246 S CB -0.424 62.799 63.200 0.039 0.000 0.761 246 S HN 0.609 nan 8.310 nan 0.000 0.536 247 A N -0.071 122.781 122.820 0.054 0.000 2.431 247 A HA 0.600 4.926 4.320 0.010 0.000 0.239 247 A C 1.385 179.009 177.584 0.067 0.000 1.230 247 A CA 0.322 52.390 52.037 0.052 0.000 0.928 247 A CB -0.252 18.776 19.000 0.046 0.000 1.006 247 A HN 0.732 nan 8.150 nan 0.000 0.520 248 G N 0.040 108.897 108.800 0.096 0.000 2.160 248 G HA2 -0.274 3.692 3.960 0.010 0.000 0.251 248 G HA3 -0.274 3.692 3.960 0.010 0.000 0.251 248 G C -0.146 174.895 174.900 0.235 0.000 1.008 248 G CA 0.340 45.513 45.100 0.122 0.000 0.724 248 G HN 0.638 nan 8.290 nan 0.000 0.514 249 N N 0.139 118.959 118.700 0.200 0.000 2.473 249 N HA 0.422 5.168 4.740 0.010 0.000 0.291 249 N C 0.232 175.801 175.510 0.098 0.000 1.083 249 N CA -0.793 52.354 53.050 0.161 0.000 0.951 249 N CB 0.787 39.325 38.487 0.086 0.000 1.164 249 N HN 0.199 nan 8.380 nan 0.000 0.480 250 K N 1.078 121.486 120.400 0.013 0.000 2.489 250 K HA 0.175 4.501 4.320 0.010 0.000 0.278 250 K C -0.808 175.629 176.600 -0.271 0.000 1.000 250 K CA 0.186 56.300 56.287 -0.288 0.000 1.012 250 K CB 0.545 32.944 32.500 -0.168 0.000 0.903 250 K HN 0.155 nan 8.250 nan 0.000 0.485 251 V N 3.527 123.130 119.914 -0.518 0.000 2.932 251 V HA 0.265 4.391 4.120 0.010 0.000 0.307 251 V C -1.446 174.296 176.094 -0.587 0.000 1.147 251 V CA -0.999 61.098 62.300 -0.338 0.000 0.951 251 V CB 1.467 33.172 31.823 -0.196 0.000 1.031 251 V HN 0.575 nan 8.190 nan 0.000 0.426 252 Y N 2.319 122.562 120.300 -0.095 0.000 2.387 252 Y HA 0.784 5.340 4.550 0.010 0.000 0.336 252 Y C 0.096 175.965 175.900 -0.052 0.000 1.067 252 Y CA -0.731 57.324 58.100 -0.076 0.000 1.114 252 Y CB 2.102 40.528 38.460 -0.056 0.000 1.208 252 Y HN 0.363 nan 8.280 nan 0.000 0.458 253 V N 1.799 121.754 119.914 0.067 0.000 3.001 253 V HA 0.958 5.084 4.120 0.010 0.000 0.314 253 V C -0.734 175.394 176.094 0.056 0.000 1.099 253 V CA -0.815 61.510 62.300 0.041 0.000 0.989 253 V CB 1.991 33.819 31.823 0.008 0.000 1.040 253 V HN 0.888 nan 8.190 nan 0.000 0.434 254 A N 1.218 124.063 122.820 0.041 0.000 2.612 254 A HA 0.575 4.900 4.320 0.010 0.000 0.293 254 A C -1.233 176.363 177.584 0.020 0.000 1.075 254 A CA -0.556 51.501 52.037 0.032 0.000 0.680 254 A CB 1.463 20.485 19.000 0.036 0.000 1.279 254 A HN 0.744 nan 8.150 nan 0.000 0.411 255 D N 0.862 121.270 120.400 0.013 0.000 2.434 255 D HA 0.060 4.706 4.640 0.010 0.000 0.252 255 D C 1.354 177.658 176.300 0.006 0.000 1.185 255 D CA 0.069 54.073 54.000 0.007 0.000 0.886 255 D CB 0.698 41.500 40.800 0.003 0.000 1.148 255 D HN 0.468 nan 8.370 nan 0.000 0.483 256 c N 4.376 122.974 118.600 -0.003 0.000 2.398 256 c HA -0.160 4.416 4.570 0.010 0.000 0.279 256 c C 2.184 176.275 174.090 0.002 0.000 1.250 256 c CA 0.569 56.894 56.329 -0.007 0.000 1.786 256 c CB -0.537 41.954 42.510 -0.032 0.000 2.018 256 c HN 0.667 nan 8.230 nan 0.000 0.494 257 K N 0.061 120.462 120.400 0.002 0.000 2.487 257 K HA -0.004 4.322 4.320 0.010 0.000 0.192 257 K C 0.508 177.113 176.600 0.008 0.000 1.027 257 K CA 0.148 56.437 56.287 0.005 0.000 1.054 257 K CB -0.198 32.303 32.500 0.002 0.000 0.824 257 K HN 0.437 nan 8.250 nan 0.000 0.510 258 T N 2.271 116.832 114.554 0.011 0.000 2.709 258 T HA -0.045 4.311 4.350 0.010 0.000 0.269 258 T C 0.314 175.024 174.700 0.016 0.000 1.008 258 T CA 0.345 62.451 62.100 0.010 0.000 1.194 258 T CB 0.371 69.247 68.868 0.013 0.000 0.986 258 T HN 0.073 nan 8.240 nan 0.000 0.508 259 S N 2.028 117.733 115.700 0.008 0.000 2.655 259 S HA 0.768 5.244 4.470 0.010 0.000 0.265 259 S C 0.905 175.512 174.600 0.013 0.000 1.240 259 S CA -0.027 58.180 58.200 0.012 0.000 0.986 259 S CB 1.140 64.342 63.200 0.004 0.000 0.985 259 S HN 1.280 nan 8.310 nan 0.000 0.562 260 G N -0.195 108.615 108.800 0.018 0.000 2.462 260 G HA2 0.180 4.146 3.960 0.010 0.000 0.685 260 G HA3 0.180 4.146 3.960 0.010 0.000 0.685 260 G C -0.877 174.046 174.900 0.039 0.000 1.295 260 G CA -0.640 44.470 45.100 0.017 0.000 0.941 260 G HN 0.796 nan 8.290 nan 0.000 0.554 261 T N -0.206 114.366 114.554 0.030 0.000 2.906 261 T HA 0.677 5.032 4.350 0.010 0.000 0.295 261 T C -0.243 174.473 174.700 0.027 0.000 1.061 261 T CA -0.442 61.691 62.100 0.056 0.000 1.000 261 T CB 1.261 70.155 68.868 0.044 0.000 1.103 261 T HN 0.658 nan 8.240 nan 0.000 0.486 262 I N 3.059 123.676 120.570 0.077 0.000 2.390 262 I HA 0.307 4.483 4.170 0.010 0.000 0.283 262 I C -0.654 175.382 176.117 -0.136 0.000 1.016 262 I CA -0.744 60.502 61.300 -0.090 0.000 1.151 262 I CB 1.243 39.220 38.000 -0.038 0.000 1.293 262 I HN 0.449 nan 8.210 nan 0.000 0.458 263 D N 7.322 127.581 120.400 -0.234 0.000 2.359 263 D HA 0.261 4.907 4.640 0.010 0.000 0.230 263 D C -0.556 175.575 176.300 -0.282 0.000 1.118 263 D CA -0.099 53.829 54.000 -0.121 0.000 0.844 263 D CB 1.054 41.817 40.800 -0.062 0.000 1.059 263 D HN 0.140 nan 8.370 nan 0.000 0.493 264 F N 1.599 121.549 119.950 -0.000 0.000 2.413 264 F HA 0.139 4.672 4.527 0.010 0.000 0.359 264 F C 1.093 176.653 175.800 -0.400 0.000 1.122 264 F CA -0.782 57.080 58.000 -0.230 0.000 1.160 264 F CB 0.826 39.701 39.000 -0.207 0.000 1.146 264 F HN 0.063 nan 8.300 nan 0.000 0.514 265 Q N 4.242 123.893 119.800 -0.248 0.000 2.377 265 Q HA 0.377 4.723 4.340 0.010 0.000 0.249 265 Q C -1.394 174.473 176.000 -0.223 0.000 1.005 265 Q CA -0.020 55.687 55.803 -0.160 0.000 0.912 265 Q CB 0.137 28.824 28.738 -0.085 0.000 1.223 265 Q HN 0.426 nan 8.270 nan 0.000 0.459 266 F N 0.851 120.868 119.950 0.111 0.000 2.410 266 F HA 0.690 5.223 4.527 0.011 0.000 0.324 266 F C 1.451 177.281 175.800 0.050 0.000 1.093 266 F CA -0.115 57.932 58.000 0.079 0.000 1.028 266 F CB 0.516 39.560 39.000 0.073 0.000 1.309 266 F HN 0.591 nan 8.300 nan 0.000 0.499 267 G N -0.392 108.563 108.800 0.258 0.000 2.631 267 G HA2 0.132 4.098 3.960 0.010 0.000 0.271 267 G HA3 0.132 4.098 3.960 0.010 0.000 0.271 267 G C 0.126 175.096 174.900 0.116 0.000 1.302 267 G CA -0.221 44.962 45.100 0.138 0.000 1.002 267 G HN 0.843 nan 8.290 nan 0.000 0.519 268 N N -1.056 117.687 118.700 0.072 0.000 2.708 268 N HA -0.238 4.508 4.740 0.010 0.000 0.249 268 N C 0.318 175.865 175.510 0.061 0.000 1.097 268 N CA 1.255 54.336 53.050 0.052 0.000 0.710 268 N CB -1.593 36.915 38.487 0.035 0.000 1.032 268 N HN 0.704 nan 8.380 nan 0.000 0.551 269 N N -1.224 117.520 118.700 0.073 0.000 2.714 269 N HA -0.214 4.532 4.740 0.010 0.000 0.253 269 N C -0.867 174.700 175.510 0.094 0.000 1.024 269 N CA 1.171 54.264 53.050 0.073 0.000 0.726 269 N CB -0.683 37.833 38.487 0.049 0.000 0.908 269 N HN 0.548 nan 8.380 nan 0.000 0.542 270 L N -0.095 121.217 121.223 0.148 0.000 2.333 270 L HA 0.513 4.858 4.340 0.010 0.000 0.280 270 L C -0.286 176.752 176.870 0.281 0.000 1.004 270 L CA -0.614 54.341 54.840 0.191 0.000 0.820 270 L CB 1.484 43.657 42.059 0.191 0.000 1.247 270 L HN 0.173 nan 8.230 nan 0.000 0.416 271 K N 6.103 126.642 120.400 0.232 0.000 2.507 271 K HA 0.499 4.825 4.320 0.010 0.000 0.252 271 K C -1.520 175.237 176.600 0.262 0.000 0.943 271 K CA -0.706 55.717 56.287 0.227 0.000 0.808 271 K CB 1.788 34.362 32.500 0.123 0.000 1.142 271 K HN 0.479 nan 8.250 nan 0.000 0.426 272 I N 3.247 124.045 120.570 0.379 0.000 2.389 272 I HA 0.221 4.397 4.170 0.010 0.000 0.288 272 I C -0.339 175.991 176.117 0.355 0.000 0.999 272 I CA -0.566 60.943 61.300 0.350 0.000 1.129 272 I CB 1.457 39.737 38.000 0.466 0.000 1.288 272 I HN 0.530 nan 8.210 nan 0.000 0.444 273 S N 5.633 121.462 115.700 0.214 0.000 2.480 273 S HA 0.656 5.132 4.470 0.010 0.000 0.286 273 S C -0.068 174.645 174.600 0.188 0.000 1.180 273 S CA -0.597 57.721 58.200 0.198 0.000 1.075 273 S CB 1.933 65.199 63.200 0.110 0.000 0.996 273 S HN 0.335 nan 8.310 nan 0.000 0.487 274 V N 5.396 125.482 119.914 0.286 0.000 2.443 274 V HA 0.396 4.522 4.120 0.010 0.000 0.293 274 V C -2.289 173.943 176.094 0.229 0.000 1.021 274 V CA -2.249 60.189 62.300 0.230 0.000 0.848 274 V CB 1.603 33.627 31.823 0.334 0.000 0.998 274 V HN 0.668 nan 8.190 nan 0.000 0.424 275 P HA 0.055 nan 4.420 nan 0.000 0.265 275 P C 1.124 178.519 177.300 0.157 0.000 1.193 275 P CA 0.310 63.474 63.100 0.107 0.000 0.765 275 P CB 1.352 33.085 31.700 0.055 0.000 0.823 276 V N 2.965 122.993 119.914 0.191 0.000 2.453 276 V HA -0.289 3.836 4.120 0.010 0.000 0.252 276 V C 2.689 178.902 176.094 0.199 0.000 1.068 276 V CA 2.776 65.231 62.300 0.259 0.000 1.070 276 V CB -1.577 30.333 31.823 0.145 0.000 0.664 276 V HN 0.734 nan 8.190 nan 0.000 0.461 277 S N -0.318 115.442 115.700 0.099 0.000 2.419 277 S HA -0.218 4.258 4.470 0.010 0.000 0.233 277 S C 1.736 176.349 174.600 0.023 0.000 1.016 277 S CA 1.302 59.536 58.200 0.057 0.000 0.974 277 S CB -0.389 62.828 63.200 0.029 0.000 0.786 277 S HN 0.646 nan 8.310 nan 0.000 0.492 278 E N 0.615 120.782 120.200 -0.056 0.000 2.338 278 E HA 0.042 4.398 4.350 0.010 0.000 0.197 278 E C 0.854 177.284 176.600 -0.284 0.000 1.007 278 E CA 0.654 56.927 56.400 -0.211 0.000 0.849 278 E CB -0.297 29.183 29.700 -0.367 0.000 0.774 278 E HN 0.785 nan 8.360 nan 0.000 0.506 279 F N 0.020 120.030 119.950 0.100 0.000 2.727 279 F HA 0.190 4.723 4.527 0.010 0.000 0.302 279 F C 0.787 176.638 175.800 0.085 0.000 1.097 279 F CA -0.113 57.946 58.000 0.099 0.000 1.330 279 F CB 0.480 39.550 39.000 0.118 0.000 1.084 279 F HN -0.214 nan 8.300 nan 0.000 0.578 280 L N 0.117 121.460 121.223 0.199 0.000 2.317 280 L HA 0.408 4.754 4.340 0.010 0.000 0.281 280 L C -1.186 175.785 176.870 0.167 0.000 1.024 280 L CA -0.791 54.143 54.840 0.156 0.000 0.810 280 L CB 1.739 43.856 42.059 0.097 0.000 1.240 280 L HN -0.104 nan 8.230 nan 0.000 0.427 281 F N 2.473 122.414 119.950 -0.016 0.000 2.518 281 F HA 0.405 4.938 4.527 0.010 0.000 0.323 281 F C -0.099 175.646 175.800 -0.093 0.000 1.129 281 F CA -0.649 57.324 58.000 -0.044 0.000 0.920 281 F CB 1.860 40.831 39.000 -0.049 0.000 1.160 281 F HN 0.399 nan 8.300 nan 0.000 0.440 282 Q N 4.285 123.692 119.800 -0.655 0.000 2.296 282 Q HA 0.427 4.773 4.340 0.010 0.000 0.257 282 Q C -0.632 174.918 176.000 -0.750 0.000 0.942 282 Q CA -0.294 55.154 55.803 -0.592 0.000 0.939 282 Q CB 1.122 29.572 28.738 -0.481 0.000 1.198 282 Q HN 0.734 nan 8.270 nan 0.000 0.429 283 T N 1.108 115.312 114.554 -0.582 0.000 2.952 283 T HA 0.677 5.033 4.350 0.010 0.000 0.286 283 T C -0.826 173.554 174.700 -0.533 0.000 1.024 283 T CA -0.529 61.312 62.100 -0.432 0.000 1.029 283 T CB 0.735 69.294 68.868 -0.516 0.000 1.094 283 T HN 0.441 nan 8.240 nan 0.000 0.515 284 Y N -1.209 119.050 120.300 -0.069 0.000 2.545 284 Y HA 0.539 5.095 4.550 0.010 0.000 0.348 284 Y C -0.246 175.806 175.900 0.253 0.000 1.002 284 Y CA -1.547 56.644 58.100 0.152 0.000 1.039 284 Y CB 1.246 39.760 38.460 0.089 0.000 1.271 284 Y HN 0.663 nan 8.280 nan 0.000 0.467 285 Y N 0.228 120.822 120.300 0.491 0.000 2.330 285 Y HA 0.015 4.571 4.550 0.010 0.000 0.341 285 Y C 1.791 177.816 175.900 0.208 0.000 1.278 285 Y CA 0.546 58.828 58.100 0.303 0.000 1.453 285 Y CB 0.555 39.040 38.460 0.042 0.000 1.342 285 Y HN 0.690 nan 8.280 nan 0.000 0.590 286 T N -0.719 114.029 114.554 0.323 0.000 2.897 286 T HA -0.187 4.169 4.350 0.010 0.000 0.271 286 T C 1.638 176.429 174.700 0.152 0.000 1.084 286 T CA 1.673 63.887 62.100 0.190 0.000 1.123 286 T CB -0.409 68.544 68.868 0.142 0.000 0.865 286 T HN 0.709 nan 8.240 nan 0.000 0.496 287 S N 0.301 116.104 115.700 0.171 0.000 2.660 287 S HA 0.335 4.811 4.470 0.010 0.000 0.223 287 S C 1.970 176.642 174.600 0.121 0.000 0.963 287 S CA 0.461 58.725 58.200 0.106 0.000 0.932 287 S CB -0.510 62.722 63.200 0.053 0.000 0.775 287 S HN 0.677 nan 8.310 nan 0.000 0.531 288 G N 1.357 110.257 108.800 0.167 0.000 2.284 288 G HA2 -0.361 3.605 3.960 0.010 0.000 0.261 288 G HA3 -0.361 3.605 3.960 0.010 0.000 0.261 288 G C 0.105 175.158 174.900 0.255 0.000 0.997 288 G CA 0.558 45.737 45.100 0.132 0.000 0.621 288 G HN 0.721 nan 8.290 nan 0.000 0.534 289 K N 1.605 122.172 120.400 0.278 0.000 2.355 289 K HA 0.369 4.695 4.320 0.010 0.000 0.270 289 K C -2.292 174.573 176.600 0.441 0.000 1.003 289 K CA -1.409 55.055 56.287 0.295 0.000 0.957 289 K CB 0.633 33.233 32.500 0.167 0.000 0.939 289 K HN 0.078 nan 8.250 nan 0.000 0.482 290 P HA 0.048 nan 4.420 nan 0.000 0.275 290 P C -0.656 176.721 177.300 0.129 0.000 1.227 290 P CA -0.137 62.994 63.100 0.052 0.000 0.781 290 P CB 0.321 32.020 31.700 -0.002 0.000 0.906 291 F N 4.440 124.245 119.950 -0.242 0.000 2.490 291 F HA 0.100 4.634 4.527 0.010 0.000 0.336 291 F C -0.560 175.210 175.800 -0.050 0.000 1.178 291 F CA -1.219 56.674 58.000 -0.177 0.000 1.301 291 F CB -0.420 38.363 39.000 -0.361 0.000 1.175 291 F HN 0.409 nan 8.300 nan 0.000 0.593 292 P HA -0.179 nan 4.420 nan 0.000 0.216 292 P C -0.553 176.782 177.300 0.058 0.000 1.153 292 P CA 1.929 65.076 63.100 0.078 0.000 0.858 292 P CB 0.322 32.062 31.700 0.068 0.000 0.789 293 K N -2.246 118.200 120.400 0.077 0.000 2.466 293 K HA 0.459 4.785 4.320 0.010 0.000 0.260 293 K C -0.669 175.928 176.600 -0.005 0.000 1.011 293 K CA -0.896 55.409 56.287 0.029 0.000 0.871 293 K CB 1.587 34.107 32.500 0.033 0.000 1.404 293 K HN -0.133 nan 8.250 nan 0.000 0.450 294 c N 1.454 120.039 118.600 -0.026 0.000 2.443 294 c HA 0.210 4.786 4.570 0.010 0.000 0.369 294 c C 0.137 174.223 174.090 -0.006 0.000 1.241 294 c CA -0.449 55.852 56.329 -0.047 0.000 2.413 294 c CB -0.046 42.444 42.510 -0.034 0.000 2.451 294 c HN 0.646 nan 8.230 nan 0.000 0.595 295 E N 0.676 120.882 120.200 0.010 0.000 2.283 295 E HA 0.289 4.645 4.350 0.010 0.000 0.278 295 E C -0.926 175.721 176.600 0.079 0.000 1.027 295 E CA -0.316 56.102 56.400 0.030 0.000 0.843 295 E CB 0.980 30.688 29.700 0.013 0.000 1.062 295 E HN 0.409 nan 8.360 nan 0.000 0.401 296 V N 4.077 124.038 119.914 0.079 0.000 2.387 296 V HA 0.052 4.178 4.120 0.010 0.000 0.260 296 V C 0.877 177.015 176.094 0.074 0.000 1.054 296 V CA -0.127 62.230 62.300 0.095 0.000 0.967 296 V CB 0.425 32.303 31.823 0.091 0.000 1.036 296 V HN 0.549 nan 8.190 nan 0.000 0.481 297 R N 4.529 125.096 120.500 0.111 0.000 3.441 297 R HA 0.330 4.676 4.340 0.010 0.000 0.225 297 R C -0.337 175.972 176.300 0.015 0.000 1.756 297 R CA 0.340 56.480 56.100 0.067 0.000 1.504 297 R CB -0.821 29.566 30.300 0.145 0.000 1.183 297 R HN 0.711 nan 8.270 nan 0.000 0.567 298 I N 0.669 121.212 120.570 -0.045 0.000 2.497 298 I HA 0.353 4.529 4.170 0.010 0.000 0.284 298 I C -0.208 175.848 176.117 -0.103 0.000 1.060 298 I CA -0.708 60.522 61.300 -0.116 0.000 1.071 298 I CB 1.890 39.832 38.000 -0.097 0.000 1.216 298 I HN 0.018 nan 8.210 nan 0.000 0.442 299 R N 3.842 124.232 120.500 -0.183 0.000 2.873 299 R HA 0.486 4.831 4.340 0.010 0.000 0.264 299 R C -0.547 175.851 176.300 0.164 0.000 1.026 299 R CA -0.958 55.149 56.100 0.011 0.000 1.002 299 R CB 2.195 32.538 30.300 0.071 0.000 1.174 299 R HN 0.630 nan 8.270 nan 0.000 0.488 300 E N 0.478 120.790 120.200 0.187 0.000 2.349 300 E HA 0.426 4.782 4.350 0.010 0.000 0.262 300 E C -0.750 175.985 176.600 0.226 0.000 1.088 300 E CA -0.555 55.959 56.400 0.189 0.000 0.899 300 E CB 1.645 31.414 29.700 0.116 0.000 1.044 300 E HN 0.385 nan 8.360 nan 0.000 0.420 301 S N 0.610 116.404 115.700 0.157 0.000 2.636 301 S HA 0.136 4.612 4.470 0.010 0.000 0.268 301 S C -0.069 174.557 174.600 0.044 0.000 1.159 301 S CA -0.499 57.740 58.200 0.066 0.000 0.815 301 S CB 1.472 64.654 63.200 -0.031 0.000 1.130 301 S HN 0.648 nan 8.310 nan 0.000 0.471 302 E N 0.671 120.875 120.200 0.007 0.000 2.285 302 E HA 0.166 4.522 4.350 0.010 0.000 0.194 302 E C -0.366 176.241 176.600 0.012 0.000 0.997 302 E CA 1.033 57.441 56.400 0.014 0.000 0.845 302 E CB 0.161 29.863 29.700 0.004 0.000 0.782 302 E HN 0.581 nan 8.360 nan 0.000 0.491 303 D N -0.101 120.292 120.400 -0.012 0.000 2.299 303 D HA 0.224 4.870 4.640 0.010 0.000 0.243 303 D C -0.600 175.685 176.300 -0.025 0.000 0.982 303 D CA -0.622 53.369 54.000 -0.015 0.000 0.924 303 D CB 0.961 41.739 40.800 -0.038 0.000 1.238 303 D HN -0.085 nan 8.370 nan 0.000 0.484 304 N N 0.920 119.601 118.700 -0.033 0.000 2.422 304 N HA 0.413 5.159 4.740 0.010 0.000 0.266 304 N C -0.423 174.953 175.510 -0.223 0.000 1.007 304 N CA -0.137 52.834 53.050 -0.130 0.000 0.941 304 N CB 1.623 40.119 38.487 0.014 0.000 1.115 304 N HN 0.330 nan 8.380 nan 0.000 0.492 305 I N 2.058 122.410 120.570 -0.365 0.000 2.647 305 I HA 0.393 4.569 4.170 0.010 0.000 0.295 305 I C -0.671 175.238 176.117 -0.346 0.000 1.078 305 I CA -0.698 60.463 61.300 -0.232 0.000 1.048 305 I CB 2.295 40.284 38.000 -0.018 0.000 1.239 305 I HN 0.128 nan 8.210 nan 0.000 0.421 306 L N 4.877 125.946 121.223 -0.257 0.000 2.372 306 L HA 0.654 5.000 4.340 0.010 0.000 0.273 306 L C 0.327 177.175 176.870 -0.036 0.000 0.989 306 L CA -0.206 54.477 54.840 -0.261 0.000 0.841 306 L CB 1.699 43.346 42.059 -0.687 0.000 1.225 306 L HN 0.778 nan 8.230 nan 0.000 0.414 307 G N 0.711 109.567 108.800 0.094 0.000 3.008 307 G HA2 0.200 4.165 3.960 0.010 0.000 0.181 307 G HA3 0.200 4.165 3.960 0.010 0.000 0.181 307 G C 0.193 175.196 174.900 0.171 0.000 1.309 307 G CA -0.171 45.008 45.100 0.131 0.000 1.009 307 G HN 0.515 nan 8.290 nan 0.000 0.584 308 D N 0.372 120.852 120.400 0.133 0.000 2.170 308 D HA -0.208 4.438 4.640 0.010 0.000 0.193 308 D C 2.185 178.535 176.300 0.084 0.000 1.004 308 D CA 1.752 55.820 54.000 0.114 0.000 0.860 308 D CB -0.391 40.533 40.800 0.207 0.000 0.931 308 D HN 0.673 nan 8.370 nan 0.000 0.448 309 N N -0.792 117.963 118.700 0.092 0.000 2.520 309 N HA -0.148 4.598 4.740 0.010 0.000 0.185 309 N C 1.710 177.147 175.510 -0.121 0.000 1.068 309 N CA 0.340 53.368 53.050 -0.035 0.000 0.911 309 N CB -0.222 38.257 38.487 -0.014 0.000 0.961 309 N HN 0.228 nan 8.380 nan 0.000 0.446 310 F N 1.449 121.380 119.950 -0.032 0.000 2.298 310 F HA 0.300 4.833 4.527 0.009 0.000 0.282 310 F C 1.934 177.709 175.800 -0.042 0.000 1.045 310 F CA -0.041 57.950 58.000 -0.015 0.000 1.280 310 F CB -0.185 38.822 39.000 0.012 0.000 1.114 310 F HN -0.174 nan 8.300 nan 0.000 0.546 311 L N 0.776 122.068 121.223 0.116 0.000 2.129 311 L HA -0.229 4.117 4.340 0.010 0.000 0.212 311 L C 2.418 179.187 176.870 -0.169 0.000 1.087 311 L CA 1.349 56.179 54.840 -0.016 0.000 0.757 311 L CB -0.776 41.327 42.059 0.073 0.000 0.896 311 L HN 0.153 nan 8.230 nan 0.000 0.434 312 R N -0.603 119.804 120.500 -0.154 0.000 2.249 312 R HA -0.088 4.257 4.340 0.010 0.000 0.230 312 R C 1.950 178.215 176.300 -0.058 0.000 1.121 312 R CA 1.035 57.061 56.100 -0.123 0.000 0.997 312 R CB -0.203 30.047 30.300 -0.082 0.000 0.867 312 R HN 0.237 nan 8.270 nan 0.000 0.465 313 S N -0.446 115.138 115.700 -0.194 0.000 2.605 313 S HA 0.252 4.728 4.470 0.010 0.000 0.217 313 S C 0.080 174.560 174.600 -0.199 0.000 0.958 313 S CA 0.022 58.111 58.200 -0.185 0.000 0.919 313 S CB 0.705 63.734 63.200 -0.286 0.000 0.780 313 S HN 0.362 nan 8.310 nan 0.000 0.507 314 A N 0.497 123.215 122.820 -0.170 0.000 2.593 314 A HA 0.718 5.043 4.320 0.010 0.000 0.290 314 A C -1.941 175.672 177.584 0.047 0.000 1.126 314 A CA -0.607 51.386 52.037 -0.072 0.000 0.695 314 A CB 0.851 19.775 19.000 -0.127 0.000 1.290 314 A HN 0.247 nan 8.150 nan 0.000 0.414 315 Y N 0.890 121.186 120.300 -0.006 0.000 2.331 315 Y HA 0.559 5.114 4.550 0.009 0.000 0.338 315 Y C -0.811 175.050 175.900 -0.064 0.000 0.976 315 Y CA -0.396 57.733 58.100 0.049 0.000 1.137 315 Y CB 1.556 40.082 38.460 0.109 0.000 1.172 315 Y HN 0.455 nan 8.280 nan 0.000 0.478 316 V N 7.094 126.796 119.914 -0.353 0.000 2.378 316 V HA 0.373 4.499 4.120 0.010 0.000 0.288 316 V C -0.776 175.140 176.094 -0.296 0.000 1.016 316 V CA -0.996 61.122 62.300 -0.304 0.000 0.840 316 V CB 1.245 32.920 31.823 -0.246 0.000 0.994 316 V HN 0.540 nan 8.190 nan 0.000 0.431 317 V N 5.740 125.491 119.914 -0.272 0.000 2.311 317 V HA 0.381 4.507 4.120 0.010 0.000 0.275 317 V C -0.827 175.116 176.094 -0.252 0.000 1.022 317 V CA -0.615 61.582 62.300 -0.171 0.000 0.830 317 V CB 0.648 32.417 31.823 -0.090 0.000 1.012 317 V HN 0.736 nan 8.190 nan 0.000 0.452 318 Y N 3.413 123.469 120.300 -0.407 0.000 2.383 318 Y HA 0.347 4.903 4.550 0.009 0.000 0.344 318 Y C 0.862 176.457 175.900 -0.508 0.000 0.986 318 Y CA -0.501 57.294 58.100 -0.509 0.000 1.175 318 Y CB 0.639 38.638 38.460 -0.768 0.000 1.152 318 Y HN 0.545 nan 8.280 nan 0.000 0.511 319 N N 5.142 123.745 118.700 -0.163 0.000 2.707 319 N HA 0.181 4.927 4.740 0.010 0.000 0.235 319 N C 0.401 175.895 175.510 -0.026 0.000 1.028 319 N CA -0.008 52.982 53.050 -0.101 0.000 0.906 319 N CB 0.550 39.003 38.487 -0.057 0.000 1.131 319 N HN 0.766 nan 8.380 nan 0.000 0.509 320 L N 1.250 122.461 121.223 -0.019 0.000 2.056 320 L HA -0.109 4.237 4.340 0.010 0.000 0.207 320 L C 1.410 178.430 176.870 0.249 0.000 1.078 320 L CA 0.920 55.858 54.840 0.163 0.000 0.749 320 L CB -0.196 41.945 42.059 0.136 0.000 0.901 320 L HN 0.357 nan 8.230 nan 0.000 0.433 321 D N 0.312 120.792 120.400 0.133 0.000 2.117 321 D HA -0.162 4.484 4.640 0.010 0.000 0.197 321 D C 1.311 177.656 176.300 0.075 0.000 0.987 321 D CA 1.289 55.347 54.000 0.098 0.000 0.829 321 D CB -0.184 40.657 40.800 0.068 0.000 0.961 321 D HN 0.314 nan 8.370 nan 0.000 0.460 322 D N 0.532 120.968 120.400 0.060 0.000 2.319 322 D HA 0.011 4.657 4.640 0.010 0.000 0.230 322 D C 0.055 176.387 176.300 0.054 0.000 1.094 322 D CA -0.005 54.019 54.000 0.041 0.000 0.856 322 D CB 0.021 40.833 40.800 0.019 0.000 0.915 322 D HN 0.203 nan 8.370 nan 0.000 0.517 323 K N 0.990 121.457 120.400 0.111 0.000 3.490 323 K HA -0.263 4.063 4.320 0.010 0.000 0.273 323 K C -0.029 176.627 176.600 0.093 0.000 0.916 323 K CA 0.706 57.091 56.287 0.163 0.000 0.718 323 K CB -1.452 31.106 32.500 0.095 0.000 1.477 323 K HN 0.424 nan 8.250 nan 0.000 0.452 324 K N -0.641 119.785 120.400 0.044 0.000 2.551 324 K HA 0.632 4.958 4.320 0.010 0.000 0.269 324 K C -1.043 175.499 176.600 -0.096 0.000 0.949 324 K CA -1.084 55.189 56.287 -0.022 0.000 0.849 324 K CB 1.743 34.225 32.500 -0.029 0.000 1.411 324 K HN 0.052 nan 8.250 nan 0.000 0.432 325 I N 1.733 122.206 120.570 -0.161 0.000 2.498 325 I HA 0.272 4.448 4.170 0.010 0.000 0.290 325 I C -0.874 175.082 176.117 -0.268 0.000 1.032 325 I CA -0.893 60.231 61.300 -0.293 0.000 1.073 325 I CB 2.424 40.168 38.000 -0.426 0.000 1.251 325 I HN 0.660 nan 8.210 nan 0.000 0.426 326 S N 6.957 122.493 115.700 -0.274 0.000 2.503 326 S HA 0.746 5.222 4.470 0.010 0.000 0.301 326 S C -0.468 173.978 174.600 -0.257 0.000 1.087 326 S CA -0.727 57.337 58.200 -0.226 0.000 1.042 326 S CB 1.950 65.042 63.200 -0.179 0.000 1.043 326 S HN 0.470 nan 8.310 nan 0.000 0.489 327 M N 1.680 121.145 119.600 -0.224 0.000 2.631 327 M HA 0.806 5.292 4.480 0.010 0.000 0.288 327 M C -1.213 175.011 176.300 -0.127 0.000 1.260 327 M CA -0.716 54.473 55.300 -0.186 0.000 0.842 327 M CB 2.441 34.913 32.600 -0.213 0.000 1.743 327 M HN 0.791 nan 8.290 nan 0.000 0.461 328 A N 1.594 124.377 122.820 -0.062 0.000 2.594 328 A HA 0.803 5.129 4.320 0.010 0.000 0.296 328 A C -3.009 174.612 177.584 0.062 0.000 1.056 328 A CA -1.104 50.932 52.037 -0.002 0.000 0.693 328 A CB 1.346 20.315 19.000 -0.052 0.000 1.278 328 A HN 0.439 nan 8.150 nan 0.000 0.408 329 P HA 0.194 nan 4.420 nan 0.000 0.266 329 P C 0.280 177.603 177.300 0.039 0.000 1.195 329 P CA 0.326 63.444 63.100 0.030 0.000 0.768 329 P CB 0.860 32.573 31.700 0.022 0.000 0.838 330 V N 3.184 123.082 119.914 -0.026 0.000 3.133 330 V HA 0.199 4.325 4.120 0.010 0.000 0.305 330 V C 0.330 176.283 176.094 -0.235 0.000 1.084 330 V CA -0.101 62.174 62.300 -0.042 0.000 1.089 330 V CB 0.627 32.404 31.823 -0.077 0.000 1.073 330 V HN 0.614 nan 8.190 nan 0.000 0.477 331 K N 4.327 124.616 120.400 -0.185 0.000 2.579 331 K HA 0.354 4.680 4.320 0.010 0.000 0.250 331 K C -1.946 174.601 176.600 -0.087 0.000 0.952 331 K CA -0.618 55.538 56.287 -0.218 0.000 0.857 331 K CB 0.987 33.401 32.500 -0.142 0.000 1.123 331 K HN 0.635 nan 8.250 nan 0.000 0.433 332 Y N 2.468 122.855 120.300 0.146 0.000 2.531 332 Y HA 0.234 4.790 4.550 0.010 0.000 0.347 332 Y C 0.087 176.057 175.900 0.118 0.000 1.024 332 Y CA -0.101 58.119 58.100 0.200 0.000 1.306 332 Y CB 0.965 39.498 38.460 0.122 0.000 1.149 332 Y HN 0.417 nan 8.280 nan 0.000 0.527 333 T N 0.149 114.858 114.554 0.257 0.000 2.932 333 T HA 0.186 4.542 4.350 0.010 0.000 0.318 333 T C 0.608 175.348 174.700 0.067 0.000 1.265 333 T CA -0.936 61.227 62.100 0.104 0.000 1.036 333 T CB 1.705 70.575 68.868 0.003 0.000 1.209 333 T HN 0.404 nan 8.240 nan 0.000 0.484 334 S N 0.468 116.195 115.700 0.045 0.000 2.436 334 S HA 0.026 4.502 4.470 0.010 0.000 0.228 334 S C 0.889 175.480 174.600 -0.015 0.000 1.014 334 S CA 0.354 58.570 58.200 0.027 0.000 0.950 334 S CB -0.092 63.124 63.200 0.026 0.000 0.784 334 S HN 0.754 nan 8.310 nan 0.000 0.504 335 E N 2.082 122.264 120.200 -0.029 0.000 2.436 335 E HA 0.135 4.491 4.350 0.010 0.000 0.262 335 E C -0.529 176.018 176.600 -0.088 0.000 1.063 335 E CA 0.088 56.456 56.400 -0.053 0.000 0.944 335 E CB 0.419 30.083 29.700 -0.060 0.000 0.950 335 E HN 0.323 nan 8.360 nan 0.000 0.444 336 S N 2.378 118.027 115.700 -0.085 0.000 2.537 336 S HA 0.342 4.818 4.470 0.010 0.000 0.270 336 S C -1.408 173.139 174.600 -0.089 0.000 1.142 336 S CA -1.057 57.080 58.200 -0.105 0.000 0.870 336 S CB 1.801 64.952 63.200 -0.081 0.000 1.112 336 S HN 0.527 nan 8.310 nan 0.000 0.466 337 D N 1.546 121.883 120.400 -0.104 0.000 2.429 337 D HA 0.378 5.023 4.640 0.010 0.000 0.255 337 D C -0.917 175.343 176.300 -0.066 0.000 1.257 337 D CA -0.236 53.715 54.000 -0.082 0.000 0.890 337 D CB 0.296 41.033 40.800 -0.104 0.000 1.267 337 D HN 0.658 nan 8.370 nan 0.000 0.521 338 I N 2.587 123.137 120.570 -0.033 0.000 2.395 338 I HA 0.395 4.571 4.170 0.010 0.000 0.289 338 I C 0.448 176.571 176.117 0.010 0.000 1.023 338 I CA -0.833 60.466 61.300 -0.003 0.000 1.350 338 I CB 1.280 39.289 38.000 0.015 0.000 1.409 338 I HN 0.172 nan 8.210 nan 0.000 0.507 339 V N 2.850 122.780 119.914 0.027 0.000 3.040 339 V HA 0.866 4.992 4.120 0.010 0.000 0.312 339 V C 0.090 176.212 176.094 0.046 0.000 1.115 339 V CA -0.980 61.338 62.300 0.030 0.000 0.998 339 V CB 1.540 33.377 31.823 0.024 0.000 1.042 339 V HN 0.794 nan 8.190 nan 0.000 0.433 340 A N 2.547 125.393 122.820 0.042 0.000 2.386 340 A HA 0.676 5.002 4.320 0.010 0.000 0.248 340 A C 0.015 177.629 177.584 0.049 0.000 1.082 340 A CA -0.426 51.642 52.037 0.050 0.000 0.789 340 A CB -0.114 18.912 19.000 0.044 0.000 1.025 340 A HN 0.883 nan 8.150 nan 0.000 0.490 341 I N 2.861 123.464 120.570 0.055 0.000 2.352 341 I HA 0.114 4.289 4.170 0.010 0.000 0.290 341 I C 0.040 176.179 176.117 0.036 0.000 1.036 341 I CA -0.346 60.981 61.300 0.044 0.000 1.336 341 I CB 0.435 38.462 38.000 0.044 0.000 1.407 341 I HN 0.641 nan 8.210 nan 0.000 0.497 342 N N 0.000 118.716 118.700 0.027 0.000 1.763 342 N HA 0.000 4.746 4.740 0.010 0.000 0.220 342 N CA 0.000 53.064 53.050 0.024 0.000 0.885 342 N CB 0.000 38.499 38.487 0.020 0.000 1.341 342 N HN 0.000 nan 8.380 nan 0.000 0.667