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 2nqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYIGAHVSA AGGLANAAIR AAEIDATAFA LFTKNQRQWR AAPLTTQTID DATA SEQUENCE EFKAACEKYH YTSAQILPHD SYLINLGHPV TEALEKSRDA FIDEMQRCEQ DATA SEQUENCE LGLSLLNFHP GSHLMQISEE DCLARIAESI NIALDKTQGV TAVIENTAGQ DATA SEQUENCE GSNLGFKFEH LAAIIDGVED KSRVGVCIDT CHAFAAGYDL RTPAECEKTF DATA SEQUENCE ADFARTVGFK YLRGMHLNDA KSTFGSRVDR HHSLGEGNIG HDAFRWIMQD DATA SEQUENCE DRFDGIPLIL QTINPDIWAE EIAWLKAQQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.081 176.300 -0.365 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.157 0.000 1.302 2 K N 3.125 123.335 120.400 -0.317 0.000 2.318 2 K HA 0.669 4.989 4.320 0.001 0.000 0.249 2 K C -1.865 174.593 176.600 -0.237 0.000 0.942 2 K CA -0.742 55.344 56.287 -0.333 0.000 0.808 2 K CB 1.989 34.405 32.500 -0.140 0.000 1.189 2 K HN 0.604 nan 8.250 nan 0.000 0.428 3 Y N 2.251 122.578 120.300 0.046 0.000 2.369 3 Y HA 0.376 4.926 4.550 0.001 0.000 0.337 3 Y C -0.289 175.645 175.900 0.056 0.000 0.961 3 Y CA -1.081 57.057 58.100 0.062 0.000 1.186 3 Y CB 0.361 38.864 38.460 0.073 0.000 1.139 3 Y HN 0.292 nan 8.280 nan 0.000 0.494 4 I N 2.936 123.626 120.570 0.200 0.000 2.378 4 I HA 0.806 4.976 4.170 0.001 0.000 0.291 4 I C 0.653 176.830 176.117 0.100 0.000 0.992 4 I CA 0.004 61.374 61.300 0.116 0.000 1.154 4 I CB 1.538 39.583 38.000 0.076 0.000 1.315 4 I HN 0.729 nan 8.210 nan 0.000 0.448 5 G N 3.295 112.119 108.800 0.041 0.000 2.772 5 G HA2 0.930 4.891 3.960 0.001 0.000 0.284 5 G HA3 0.930 4.891 3.960 0.001 0.000 0.284 5 G C -1.829 172.968 174.900 -0.171 0.000 1.217 5 G CA -0.052 45.040 45.100 -0.014 0.000 0.831 5 G HN 0.827 nan 8.290 nan 0.000 0.523 6 A N -1.520 121.146 122.820 -0.258 0.000 2.588 6 A HA 0.699 5.019 4.320 0.001 0.000 0.290 6 A C -1.390 175.973 177.584 -0.368 0.000 1.136 6 A CA -0.522 51.160 52.037 -0.591 0.000 0.681 6 A CB 0.933 19.155 19.000 -1.298 0.000 1.282 6 A HN 1.204 nan 8.150 nan 0.000 0.421 7 H N 0.676 119.427 119.070 -0.532 0.000 3.008 7 H HA 0.466 5.022 4.556 0.001 0.000 0.268 7 H C 0.316 175.620 175.328 -0.040 0.000 1.323 7 H CA -0.149 55.757 56.048 -0.236 0.000 1.401 7 H CB -0.062 29.558 29.762 -0.236 0.000 1.556 7 H HN 0.699 nan 8.280 nan 0.000 0.502 8 V N 2.120 122.128 119.914 0.158 0.000 3.264 8 V HA 0.217 4.337 4.120 0.001 0.000 0.304 8 V C 0.757 177.019 176.094 0.279 0.000 1.086 8 V CA -0.805 61.668 62.300 0.289 0.000 1.090 8 V CB 1.475 33.362 31.823 0.107 0.000 1.112 8 V HN 0.654 nan 8.190 nan 0.000 0.472 9 S N 0.878 116.717 115.700 0.232 0.000 2.565 9 S HA 0.602 5.073 4.470 0.001 0.000 0.274 9 S C 0.702 175.387 174.600 0.141 0.000 1.309 9 S CA -0.102 58.213 58.200 0.191 0.000 1.043 9 S CB 0.982 64.265 63.200 0.140 0.000 0.939 9 S HN 1.587 nan 8.310 nan 0.000 0.504 10 A N 3.686 126.600 122.820 0.157 0.000 2.465 10 A HA 0.649 4.969 4.320 0.001 0.000 0.255 10 A C 0.862 178.509 177.584 0.104 0.000 1.274 10 A CA 0.087 52.203 52.037 0.131 0.000 0.920 10 A CB -0.606 18.479 19.000 0.142 0.000 1.033 10 A HN 1.185 nan 8.150 nan 0.000 0.516 11 A N -0.593 122.284 122.820 0.094 0.000 2.546 11 A HA 0.435 4.755 4.320 0.001 0.000 0.243 11 A C 1.647 179.266 177.584 0.058 0.000 1.063 11 A CA 0.770 52.848 52.037 0.068 0.000 0.757 11 A CB -0.569 18.465 19.000 0.057 0.000 0.991 11 A HN 1.975 nan 8.150 nan 0.000 0.503 12 G N 0.928 109.757 108.800 0.049 0.000 2.179 12 G HA2 0.310 4.271 3.960 0.001 0.000 0.260 12 G HA3 0.310 4.271 3.960 0.001 0.000 0.260 12 G C 1.354 176.286 174.900 0.055 0.000 0.977 12 G CA 0.666 45.793 45.100 0.046 0.000 0.641 12 G HN 3.137 nan 8.290 nan 0.000 0.533 13 G N -1.872 106.967 108.800 0.065 0.000 2.379 13 G HA2 0.310 4.270 3.960 0.001 0.000 0.609 13 G HA3 0.310 4.270 3.960 0.001 0.000 0.609 13 G C 0.498 175.464 174.900 0.110 0.000 1.484 13 G CA -0.051 45.096 45.100 0.077 0.000 0.921 13 G HN 0.864 nan 8.290 nan 0.000 0.658 14 L N 1.045 122.337 121.223 0.115 0.000 2.079 14 L HA -0.122 4.218 4.340 0.001 0.000 0.210 14 L C 3.290 180.418 176.870 0.429 0.000 1.081 14 L CA 2.214 57.160 54.840 0.176 0.000 0.752 14 L CB -0.699 41.304 42.059 -0.094 0.000 0.896 14 L HN 0.879 nan 8.230 nan 0.000 0.433 15 A N 0.496 123.542 122.820 0.376 0.000 1.908 15 A HA -0.249 4.071 4.320 0.001 0.000 0.218 15 A C 2.010 179.690 177.584 0.161 0.000 1.181 15 A CA 2.056 54.261 52.037 0.280 0.000 0.627 15 A CB -0.620 18.486 19.000 0.176 0.000 0.818 15 A HN 0.436 nan 8.150 nan 0.000 0.445 16 N N 0.504 119.280 118.700 0.126 0.000 2.137 16 N HA -0.169 4.571 4.740 0.001 0.000 0.190 16 N C 1.815 177.336 175.510 0.017 0.000 1.017 16 N CA 1.602 54.694 53.050 0.069 0.000 0.859 16 N CB -0.608 37.919 38.487 0.067 0.000 1.002 16 N HN 0.516 nan 8.380 nan 0.000 0.428 17 A N 0.885 123.731 122.820 0.043 0.000 1.865 17 A HA -0.046 4.274 4.320 0.001 0.000 0.217 17 A C 2.380 179.698 177.584 -0.444 0.000 1.191 17 A CA 2.213 54.212 52.037 -0.064 0.000 0.623 17 A CB -1.077 18.007 19.000 0.140 0.000 0.826 17 A HN 0.325 nan 8.150 nan 0.000 0.444 18 A N -0.265 122.286 122.820 -0.448 0.000 1.940 18 A HA -0.105 4.215 4.320 0.001 0.000 0.219 18 A C 2.133 179.485 177.584 -0.386 0.000 1.176 18 A CA 1.608 53.214 52.037 -0.717 0.000 0.631 18 A CB -0.637 18.254 19.000 -0.182 0.000 0.814 18 A HN 0.529 nan 8.150 nan 0.000 0.446 19 I N -1.002 119.485 120.570 -0.137 0.000 2.202 19 I HA -0.255 3.916 4.170 0.001 0.000 0.242 19 I C 2.742 178.739 176.117 -0.201 0.000 1.091 19 I CA 1.301 62.544 61.300 -0.094 0.000 1.368 19 I CB -0.356 37.677 38.000 0.055 0.000 1.058 19 I HN 0.285 nan 8.210 nan 0.000 0.410 20 R N 0.765 121.167 120.500 -0.163 0.000 2.120 20 R HA -0.116 4.225 4.340 0.001 0.000 0.234 20 R C 2.419 178.625 176.300 -0.157 0.000 1.123 20 R CA 1.385 57.418 56.100 -0.112 0.000 0.975 20 R CB -0.429 29.845 30.300 -0.044 0.000 0.866 20 R HN 0.375 nan 8.270 nan 0.000 0.446 21 A N 1.369 123.988 122.820 -0.334 0.000 1.898 21 A HA -0.072 4.248 4.320 0.001 0.000 0.216 21 A C 2.392 179.874 177.584 -0.169 0.000 1.181 21 A CA 1.566 53.400 52.037 -0.339 0.000 0.620 21 A CB -0.550 17.925 19.000 -0.875 0.000 0.819 21 A HN 0.369 nan 8.150 nan 0.000 0.442 22 A N -0.184 122.465 122.820 -0.285 0.000 1.902 22 A HA -0.176 4.145 4.320 0.001 0.000 0.217 22 A C 1.863 179.320 177.584 -0.211 0.000 1.181 22 A CA 1.648 53.463 52.037 -0.370 0.000 0.623 22 A CB -0.594 17.659 19.000 -1.246 0.000 0.818 22 A HN 0.621 nan 8.150 nan 0.000 0.443 23 E N -0.393 119.703 120.200 -0.174 0.000 2.209 23 E HA -0.175 4.176 4.350 0.001 0.000 0.196 23 E C 1.418 178.008 176.600 -0.018 0.000 0.993 23 E CA 1.391 57.748 56.400 -0.071 0.000 0.819 23 E CB -0.307 29.365 29.700 -0.046 0.000 0.745 23 E HN 0.926 nan 8.360 nan 0.000 0.477 24 I N -2.844 117.726 120.570 -0.001 0.000 3.914 24 I HA 0.250 4.421 4.170 0.001 0.000 0.333 24 I C -0.620 175.528 176.117 0.052 0.000 1.449 24 I CA -0.264 61.066 61.300 0.051 0.000 1.135 24 I CB 0.203 38.270 38.000 0.111 0.000 1.073 24 I HN -0.202 nan 8.210 nan 0.000 0.401 25 D N 2.272 122.688 120.400 0.027 0.000 2.699 25 D HA -0.150 4.490 4.640 0.001 0.000 0.239 25 D C 0.378 176.727 176.300 0.080 0.000 1.136 25 D CA 0.914 54.939 54.000 0.042 0.000 0.668 25 D CB -0.336 40.489 40.800 0.042 0.000 1.060 25 D HN 0.733 nan 8.370 nan 0.000 0.429 26 A N -0.092 122.795 122.820 0.112 0.000 2.304 26 A HA 0.636 4.957 4.320 0.001 0.000 0.301 26 A C 1.347 179.106 177.584 0.292 0.000 1.132 26 A CA 0.179 52.309 52.037 0.155 0.000 0.819 26 A CB 0.833 19.894 19.000 0.101 0.000 1.094 26 A HN 0.367 nan 8.150 nan 0.000 0.492 27 T N -1.751 112.967 114.554 0.273 0.000 3.134 27 T HA 0.595 4.946 4.350 0.001 0.000 0.260 27 T C 0.165 175.070 174.700 0.341 0.000 1.027 27 T CA 0.497 62.793 62.100 0.327 0.000 0.913 27 T CB -0.296 68.731 68.868 0.266 0.000 1.046 27 T HN 1.774 nan 8.240 nan 0.000 0.553 28 A N 1.210 124.206 122.820 0.292 0.000 2.608 28 A HA 0.775 5.095 4.320 0.001 0.000 0.292 28 A C -1.672 175.998 177.584 0.143 0.000 1.066 28 A CA -1.271 50.864 52.037 0.163 0.000 0.676 28 A CB 1.119 20.217 19.000 0.164 0.000 1.277 28 A HN 0.821 nan 8.150 nan 0.000 0.413 29 F N -1.300 118.529 119.950 -0.201 0.000 2.703 29 F HA 0.869 5.397 4.527 0.001 0.000 0.308 29 F C -0.420 175.246 175.800 -0.223 0.000 1.126 29 F CA -0.411 57.441 58.000 -0.247 0.000 0.959 29 F CB 0.934 39.722 39.000 -0.353 0.000 1.297 29 F HN 1.278 nan 8.300 nan 0.000 0.441 30 A N 2.942 125.676 122.820 -0.143 0.000 2.350 30 A HA 1.016 5.336 4.320 0.001 0.000 0.318 30 A C -1.114 176.121 177.584 -0.582 0.000 1.132 30 A CA -0.519 51.286 52.037 -0.385 0.000 0.811 30 A CB 1.827 20.614 19.000 -0.354 0.000 1.313 30 A HN 1.763 nan 8.150 nan 0.000 0.454 31 L N -2.677 118.093 121.223 -0.755 0.000 2.999 31 L HA 0.756 5.096 4.340 0.001 0.000 0.274 31 L C -1.787 174.803 176.870 -0.467 0.000 1.044 31 L CA -0.988 53.445 54.840 -0.678 0.000 0.943 31 L CB 1.417 43.420 42.059 -0.093 0.000 1.522 31 L HN 0.580 nan 8.230 nan 0.000 0.400 32 F N 0.130 120.080 119.950 -0.001 0.000 2.436 32 F HA 0.413 4.940 4.527 0.001 0.000 0.340 32 F C 1.389 177.175 175.800 -0.023 0.000 1.113 32 F CA -0.275 57.745 58.000 0.034 0.000 1.022 32 F CB 2.351 41.383 39.000 0.052 0.000 1.128 32 F HN 0.731 nan 8.300 nan 0.000 0.466 33 T N -0.995 113.649 114.554 0.150 0.000 3.113 33 T HA 0.174 4.524 4.350 0.001 0.000 0.256 33 T C -0.120 174.591 174.700 0.018 0.000 1.131 33 T CA 0.227 62.332 62.100 0.008 0.000 1.074 33 T CB -0.470 68.367 68.868 -0.052 0.000 0.944 33 T HN 0.648 nan 8.240 nan 0.000 0.516 34 K N -0.144 120.290 120.400 0.057 0.000 2.625 34 K HA 0.297 4.618 4.320 0.001 0.000 0.284 34 K C -1.311 175.254 176.600 -0.059 0.000 0.984 34 K CA -1.046 55.243 56.287 0.004 0.000 0.865 34 K CB 0.319 32.811 32.500 -0.014 0.000 1.468 34 K HN -0.108 nan 8.250 nan 0.000 0.407 35 N N 2.147 120.788 118.700 -0.098 0.000 2.359 35 N HA -0.110 4.630 4.740 0.001 0.000 0.261 35 N C 0.278 175.562 175.510 -0.376 0.000 1.267 35 N CA 0.410 53.332 53.050 -0.214 0.000 0.864 35 N CB 0.816 39.215 38.487 -0.146 0.000 1.063 35 N HN 0.748 nan 8.380 nan 0.000 0.474 36 Q N 4.079 123.445 119.800 -0.723 0.000 2.444 36 Q HA -0.014 4.326 4.340 0.001 0.000 0.206 36 Q C 0.093 175.730 176.000 -0.607 0.000 0.948 36 Q CA 0.901 56.178 55.803 -0.877 0.000 0.946 36 Q CB 0.073 27.716 28.738 -1.825 0.000 1.027 36 Q HN 0.626 nan 8.270 nan 0.000 0.513 37 R N 0.076 120.323 120.500 -0.421 0.000 2.543 37 R HA 0.314 4.654 4.340 0.001 0.000 0.323 37 R C -0.130 176.024 176.300 -0.244 0.000 1.002 37 R CA 0.019 55.957 56.100 -0.270 0.000 1.106 37 R CB 0.874 31.074 30.300 -0.167 0.000 1.280 37 R HN 0.264 nan 8.270 nan 0.000 0.549 38 Q N -1.229 118.415 119.800 -0.260 0.000 2.372 38 Q HA 0.142 4.483 4.340 0.001 0.000 0.273 38 Q C -0.304 175.589 176.000 -0.178 0.000 1.078 38 Q CA -0.639 55.059 55.803 -0.176 0.000 0.806 38 Q CB 1.755 30.451 28.738 -0.071 0.000 1.332 38 Q HN 0.119 nan 8.270 nan 0.000 0.435 39 W N 1.389 122.685 121.300 -0.007 0.000 2.378 39 W HA -0.042 4.618 4.660 0.001 0.000 0.313 39 W C 1.213 177.729 176.519 -0.004 0.000 1.197 39 W CA 0.663 58.009 57.345 0.002 0.000 1.304 39 W CB 0.436 29.900 29.460 0.007 0.000 1.148 39 W HN 0.378 nan 8.180 nan 0.000 0.494 40 R N 0.457 121.101 120.500 0.240 0.000 2.604 40 R HA 0.631 4.971 4.340 0.001 0.000 0.287 40 R C -1.054 175.287 176.300 0.068 0.000 0.970 40 R CA -0.313 55.867 56.100 0.134 0.000 0.946 40 R CB 1.345 31.708 30.300 0.105 0.000 1.127 40 R HN -0.096 nan 8.270 nan 0.000 0.473 41 A N 2.290 125.138 122.820 0.047 0.000 2.498 41 A HA 0.688 5.008 4.320 0.001 0.000 0.298 41 A C -1.042 176.555 177.584 0.020 0.000 1.075 41 A CA -0.642 51.408 52.037 0.022 0.000 0.714 41 A CB 1.643 20.647 19.000 0.008 0.000 1.299 41 A HN 0.892 nan 8.150 nan 0.000 0.407 42 A N 2.083 124.911 122.820 0.014 0.000 2.511 42 A HA 0.557 4.877 4.320 0.001 0.000 0.242 42 A C -2.196 175.393 177.584 0.008 0.000 1.069 42 A CA -0.660 51.385 52.037 0.013 0.000 0.763 42 A CB -0.897 18.110 19.000 0.011 0.000 1.001 42 A HN 0.568 nan 8.150 nan 0.000 0.498 43 P HA 0.146 nan 4.420 nan 0.000 0.267 43 P C -0.422 176.878 177.300 -0.001 0.000 1.200 43 P CA -0.015 63.087 63.100 0.002 0.000 0.772 43 P CB 0.288 31.991 31.700 0.004 0.000 0.855 44 L N 1.880 123.098 121.223 -0.008 0.000 2.490 44 L HA 0.093 4.433 4.340 0.001 0.000 0.274 44 L C 1.217 178.088 176.870 0.001 0.000 1.201 44 L CA 0.242 55.076 54.840 -0.009 0.000 0.869 44 L CB -0.203 41.842 42.059 -0.024 0.000 1.123 44 L HN 0.493 nan 8.230 nan 0.000 0.484 45 T N -2.436 112.123 114.554 0.009 0.000 2.934 45 T HA 0.179 4.529 4.350 0.001 0.000 0.283 45 T C 1.253 175.965 174.700 0.020 0.000 1.005 45 T CA -0.207 61.902 62.100 0.014 0.000 1.041 45 T CB 1.518 70.396 68.868 0.017 0.000 1.042 45 T HN 0.763 nan 8.240 nan 0.000 0.505 46 T N -0.571 113.995 114.554 0.021 0.000 2.881 46 T HA -0.207 4.143 4.350 0.001 0.000 0.270 46 T C 1.813 176.535 174.700 0.036 0.000 1.068 46 T CA 1.121 63.237 62.100 0.027 0.000 1.131 46 T CB -0.503 68.379 68.868 0.022 0.000 0.871 46 T HN 0.695 nan 8.240 nan 0.000 0.479 47 Q N 0.963 120.783 119.800 0.033 0.000 2.050 47 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 47 Q C 2.340 178.372 176.000 0.054 0.000 0.980 47 Q CA 1.832 57.658 55.803 0.038 0.000 0.840 47 Q CB -1.542 27.214 28.738 0.031 0.000 0.898 47 Q HN 0.511 nan 8.270 nan 0.000 0.424 48 T N 2.178 116.763 114.554 0.052 0.000 2.746 48 T HA -0.012 4.338 4.350 0.001 0.000 0.267 48 T C 2.100 176.862 174.700 0.103 0.000 1.039 48 T CA 0.991 63.132 62.100 0.068 0.000 1.142 48 T CB -0.205 68.686 68.868 0.038 0.000 0.866 48 T HN 0.196 nan 8.240 nan 0.000 0.444 49 I N 1.103 121.721 120.570 0.080 0.000 2.179 49 I HA -0.195 3.975 4.170 0.001 0.000 0.242 49 I C 2.356 178.570 176.117 0.161 0.000 1.088 49 I CA 1.299 62.667 61.300 0.113 0.000 1.357 49 I CB -0.386 37.655 38.000 0.068 0.000 1.051 49 I HN 0.149 nan 8.210 nan 0.000 0.409 50 D N 0.818 121.280 120.400 0.104 0.000 2.104 50 D HA -0.186 4.455 4.640 0.001 0.000 0.194 50 D C 2.146 178.501 176.300 0.091 0.000 0.994 50 D CA 1.294 55.344 54.000 0.083 0.000 0.830 50 D CB -0.244 40.587 40.800 0.051 0.000 0.959 50 D HN 0.375 nan 8.370 nan 0.000 0.452 51 E N -0.539 119.722 120.200 0.101 0.000 2.085 51 E HA -0.177 4.173 4.350 0.001 0.000 0.194 51 E C 1.966 178.647 176.600 0.134 0.000 0.994 51 E CA 0.461 56.918 56.400 0.095 0.000 0.801 51 E CB -0.210 29.547 29.700 0.095 0.000 0.743 51 E HN 0.250 nan 8.360 nan 0.000 0.453 52 F N 2.193 122.172 119.950 0.049 0.000 2.102 52 F HA -0.189 4.339 4.527 0.001 0.000 0.298 52 F C 1.970 177.819 175.800 0.081 0.000 1.105 52 F CA 1.593 59.638 58.000 0.074 0.000 1.239 52 F CB 0.009 39.054 39.000 0.075 0.000 0.991 52 F HN -0.209 nan 8.300 nan 0.000 0.474 53 K N 0.151 120.591 120.400 0.067 0.000 2.057 53 K HA -0.124 4.196 4.320 0.001 0.000 0.207 53 K C 2.316 178.860 176.600 -0.094 0.000 1.049 53 K CA 1.178 57.438 56.287 -0.045 0.000 0.931 53 K CB -0.598 31.940 32.500 0.064 0.000 0.714 53 K HN 0.359 nan 8.250 nan 0.000 0.440 54 A N 1.735 124.522 122.820 -0.055 0.000 1.902 54 A HA -0.150 4.171 4.320 0.001 0.000 0.217 54 A C 2.412 179.914 177.584 -0.135 0.000 1.181 54 A CA 1.920 53.908 52.037 -0.082 0.000 0.623 54 A CB -0.730 18.239 19.000 -0.051 0.000 0.818 54 A HN 0.337 nan 8.150 nan 0.000 0.443 55 A N -0.852 121.898 122.820 -0.116 0.000 1.865 55 A HA -0.210 4.110 4.320 0.001 0.000 0.217 55 A C 2.346 179.887 177.584 -0.073 0.000 1.191 55 A CA 1.782 53.760 52.037 -0.098 0.000 0.623 55 A CB -1.407 17.586 19.000 -0.011 0.000 0.826 55 A HN 0.613 nan 8.150 nan 0.000 0.444 56 C N -0.529 118.688 119.300 -0.138 0.000 2.413 56 C HA -0.111 4.349 4.460 0.001 0.000 0.276 56 C C 2.679 177.645 174.990 -0.039 0.000 1.248 56 C CA 1.236 60.251 59.018 -0.004 0.000 1.742 56 C CB -1.393 26.239 27.740 -0.180 0.000 2.017 56 C HN 0.678 nan 8.230 nan 0.000 0.481 57 E N 0.644 120.762 120.200 -0.137 0.000 2.106 57 E HA -0.233 4.117 4.350 0.001 0.000 0.192 57 E C 2.182 178.566 176.600 -0.360 0.000 0.984 57 E CA 0.923 57.204 56.400 -0.198 0.000 0.806 57 E CB -0.249 29.359 29.700 -0.154 0.000 0.750 57 E HN 0.621 nan 8.360 nan 0.000 0.458 58 K N 0.558 120.731 120.400 -0.378 0.000 2.032 58 K HA -0.193 4.127 4.320 0.001 0.000 0.209 58 K C 1.453 177.684 176.600 -0.616 0.000 1.048 58 K CA 1.515 57.477 56.287 -0.542 0.000 0.927 58 K CB -0.087 31.989 32.500 -0.706 0.000 0.712 58 K HN 0.136 nan 8.250 nan 0.000 0.441 59 Y N -0.674 119.465 120.300 -0.268 0.000 2.482 59 Y HA 0.099 4.649 4.550 0.001 0.000 0.270 59 Y C -0.047 175.627 175.900 -0.376 0.000 1.152 59 Y CA 0.346 58.242 58.100 -0.340 0.000 1.292 59 Y CB 0.184 38.392 38.460 -0.420 0.000 1.070 59 Y HN 0.185 nan 8.280 nan 0.000 0.528 60 H N -1.895 117.086 119.070 -0.149 0.000 2.933 60 H HA -0.197 4.359 4.556 0.001 0.000 0.301 60 H C -1.313 173.930 175.328 -0.142 0.000 1.280 60 H CA 0.156 56.124 56.048 -0.133 0.000 1.155 60 H CB -2.202 27.484 29.762 -0.126 0.000 1.379 60 H HN 0.267 nan 8.280 nan 0.000 0.419 61 Y N 1.387 121.759 120.300 0.119 0.000 2.425 61 Y HA 0.293 4.843 4.550 0.001 0.000 0.347 61 Y C 1.435 177.345 175.900 0.016 0.000 0.976 61 Y CA 0.075 58.230 58.100 0.093 0.000 1.190 61 Y CB 1.011 39.612 38.460 0.236 0.000 1.136 61 Y HN 0.206 nan 8.280 nan 0.000 0.517 62 T N -1.910 112.706 114.554 0.103 0.000 2.902 62 T HA 0.160 4.511 4.350 0.001 0.000 0.280 62 T C 1.480 176.174 174.700 -0.011 0.000 0.992 62 T CA -0.276 61.842 62.100 0.030 0.000 1.015 62 T CB 1.620 70.483 68.868 -0.008 0.000 1.044 62 T HN 0.551 nan 8.240 nan 0.000 0.520 63 S N 0.787 116.487 115.700 -0.000 0.000 2.392 63 S HA -0.176 4.294 4.470 0.001 0.000 0.232 63 S C 2.200 176.778 174.600 -0.037 0.000 1.041 63 S CA 1.485 59.680 58.200 -0.009 0.000 1.026 63 S CB -1.210 61.999 63.200 0.016 0.000 0.845 63 S HN 0.982 nan 8.310 nan 0.000 0.465 64 A N -0.151 122.645 122.820 -0.039 0.000 2.216 64 A HA 0.068 4.389 4.320 0.001 0.000 0.214 64 A C 1.873 179.402 177.584 -0.092 0.000 1.160 64 A CA 0.982 53.007 52.037 -0.021 0.000 0.725 64 A CB -0.302 18.720 19.000 0.037 0.000 0.784 64 A HN 0.749 nan 8.150 nan 0.000 0.472 65 Q N -0.866 118.813 119.800 -0.203 0.000 2.247 65 Q HA 0.373 4.713 4.340 0.001 0.000 0.211 65 Q C -0.502 175.362 176.000 -0.228 0.000 0.861 65 Q CA -0.017 55.634 55.803 -0.253 0.000 0.949 65 Q CB 0.751 29.303 28.738 -0.309 0.000 1.115 65 Q HN 0.624 nan 8.270 nan 0.000 0.507 66 I N 1.225 121.634 120.570 -0.269 0.000 2.377 66 I HA 0.262 4.432 4.170 0.001 0.000 0.293 66 I C -0.856 175.102 176.117 -0.265 0.000 0.987 66 I CA -0.967 60.055 61.300 -0.463 0.000 1.185 66 I CB 1.647 39.336 38.000 -0.518 0.000 1.341 66 I HN -0.036 nan 8.210 nan 0.000 0.455 67 L N 9.486 130.542 121.223 -0.279 0.000 2.457 67 L HA 0.494 4.835 4.340 0.001 0.000 0.252 67 L C -2.392 174.406 176.870 -0.119 0.000 1.132 67 L CA -1.652 53.118 54.840 -0.117 0.000 0.938 67 L CB 0.839 42.889 42.059 -0.014 0.000 1.246 67 L HN 0.274 nan 8.230 nan 0.000 0.476 68 P HA 0.107 nan 4.420 nan 0.000 0.272 68 P C -1.113 176.234 177.300 0.077 0.000 1.223 68 P CA 0.038 63.097 63.100 -0.069 0.000 0.784 68 P CB 0.866 32.532 31.700 -0.057 0.000 0.923 69 H N 1.890 120.978 119.070 0.030 0.000 2.622 69 H HA 0.232 4.788 4.556 0.001 0.000 0.363 69 H C -0.262 175.284 175.328 0.363 0.000 1.151 69 H CA -0.434 55.738 56.048 0.206 0.000 1.184 69 H CB 1.664 31.541 29.762 0.191 0.000 1.643 69 H HN 0.480 nan 8.280 nan 0.000 0.531 70 D N 1.541 122.280 120.400 0.565 0.000 2.478 70 D HA 0.034 4.674 4.640 0.001 0.000 0.269 70 D C -0.066 176.471 176.300 0.396 0.000 1.232 70 D CA -0.519 53.746 54.000 0.441 0.000 1.059 70 D CB 0.471 41.511 40.800 0.400 0.000 1.104 70 D HN 0.313 nan 8.370 nan 0.000 0.566 71 S N -1.100 114.698 115.700 0.164 0.000 2.568 71 S HA -0.005 4.465 4.470 0.001 0.000 0.282 71 S C 0.713 175.373 174.600 0.101 0.000 1.338 71 S CA -0.399 57.774 58.200 -0.046 0.000 1.045 71 S CB -0.117 63.017 63.200 -0.110 0.000 0.873 71 S HN 0.383 nan 8.310 nan 0.000 0.516 72 Y N 3.346 123.589 120.300 -0.096 0.000 2.314 72 Y HA 0.028 4.579 4.550 0.001 0.000 0.293 72 Y C 1.926 177.800 175.900 -0.043 0.000 1.129 72 Y CA 0.638 58.738 58.100 -0.001 0.000 1.201 72 Y CB -0.723 37.705 38.460 -0.053 0.000 0.999 72 Y HN 0.573 nan 8.280 nan 0.000 0.541 73 L N -0.222 120.955 121.223 -0.078 0.000 2.191 73 L HA -0.134 4.206 4.340 0.001 0.000 0.212 73 L C 0.600 177.418 176.870 -0.086 0.000 1.103 73 L CA 0.644 55.307 54.840 -0.296 0.000 0.769 73 L CB -0.722 40.693 42.059 -1.074 0.000 0.908 73 L HN 0.009 nan 8.230 nan 0.000 0.438 74 I N 1.424 122.020 120.570 0.045 0.000 2.533 74 I HA -0.047 4.123 4.170 0.001 0.000 0.284 74 I C 0.410 176.664 176.117 0.228 0.000 1.109 74 I CA 0.341 61.772 61.300 0.219 0.000 1.412 74 I CB 0.163 38.307 38.000 0.241 0.000 1.396 74 I HN 0.089 nan 8.210 nan 0.000 0.543 75 N N 7.515 126.366 118.700 0.252 0.000 2.682 75 N HA 0.262 5.002 4.740 0.001 0.000 0.252 75 N C 0.147 175.754 175.510 0.163 0.000 1.081 75 N CA -0.387 52.790 53.050 0.213 0.000 0.844 75 N CB 1.049 39.699 38.487 0.272 0.000 1.167 75 N HN 0.577 nan 8.380 nan 0.000 0.523 76 L N 1.191 122.459 121.223 0.075 0.000 2.675 76 L HA 0.190 4.530 4.340 0.001 0.000 0.238 76 L C 1.417 178.312 176.870 0.041 0.000 1.155 76 L CA 0.605 55.442 54.840 -0.005 0.000 0.881 76 L CB 0.096 42.055 42.059 -0.167 0.000 1.008 76 L HN 0.538 nan 8.230 nan 0.000 0.443 77 G N -2.795 106.055 108.800 0.083 0.000 4.110 77 G HA2 0.007 3.968 3.960 0.001 0.000 0.292 77 G HA3 0.007 3.968 3.960 0.001 0.000 0.292 77 G C 0.135 175.095 174.900 0.099 0.000 1.020 77 G CA -0.389 44.755 45.100 0.073 0.000 0.808 77 G HN 0.144 nan 8.290 nan 0.000 0.474 78 H N 2.432 121.532 119.070 0.051 0.000 3.094 78 H HA 0.028 4.584 4.556 0.001 0.000 0.320 78 H C -1.104 174.253 175.328 0.048 0.000 1.000 78 H CA -0.563 55.519 56.048 0.057 0.000 1.413 78 H CB 2.007 31.809 29.762 0.067 0.000 1.405 78 H HN 0.087 nan 8.280 nan 0.000 0.586 79 P HA -0.109 nan 4.420 nan 0.000 0.221 79 P C 0.203 177.625 177.300 0.203 0.000 1.150 79 P CA 0.539 63.709 63.100 0.117 0.000 0.800 79 P CB 0.483 32.203 31.700 0.033 0.000 0.787 80 V N 1.350 121.522 119.914 0.430 0.000 2.406 80 V HA 0.077 4.198 4.120 0.001 0.000 0.272 80 V C 1.837 177.981 176.094 0.083 0.000 1.043 80 V CA 0.124 62.555 62.300 0.219 0.000 0.915 80 V CB 0.510 32.444 31.823 0.185 0.000 0.988 80 V HN 0.024 nan 8.190 nan 0.000 0.466 81 T N 2.392 116.969 114.554 0.039 0.000 2.624 81 T HA -0.251 4.099 4.350 0.001 0.000 0.268 81 T C 1.777 176.448 174.700 -0.048 0.000 1.041 81 T CA 2.193 64.295 62.100 0.003 0.000 1.159 81 T CB -0.070 68.800 68.868 0.002 0.000 0.863 81 T HN 0.827 nan 8.240 nan 0.000 0.434 82 E N 0.841 120.998 120.200 -0.072 0.000 2.038 82 E HA -0.181 4.169 4.350 0.001 0.000 0.195 82 E C 2.471 178.962 176.600 -0.183 0.000 1.000 82 E CA 1.228 57.562 56.400 -0.110 0.000 0.803 82 E CB -0.246 29.393 29.700 -0.101 0.000 0.750 82 E HN 0.489 nan 8.360 nan 0.000 0.448 83 A N 0.875 123.520 122.820 -0.292 0.000 1.972 83 A HA -0.156 4.164 4.320 0.001 0.000 0.219 83 A C 2.095 179.488 177.584 -0.319 0.000 1.169 83 A CA 1.128 52.881 52.037 -0.473 0.000 0.635 83 A CB -0.491 17.826 19.000 -1.137 0.000 0.810 83 A HN 0.365 nan 8.150 nan 0.000 0.446 84 L N -0.277 120.834 121.223 -0.186 0.000 2.072 84 L HA -0.090 4.250 4.340 0.001 0.000 0.205 84 L C 2.189 179.049 176.870 -0.017 0.000 1.079 84 L CA 2.017 56.850 54.840 -0.011 0.000 0.752 84 L CB -0.478 41.609 42.059 0.047 0.000 0.906 84 L HN 0.333 nan 8.230 nan 0.000 0.436 85 E N 0.087 120.255 120.200 -0.053 0.000 2.051 85 E HA -0.290 4.060 4.350 0.001 0.000 0.192 85 E C 2.143 178.706 176.600 -0.062 0.000 0.991 85 E CA 1.393 57.766 56.400 -0.045 0.000 0.799 85 E CB -0.300 29.364 29.700 -0.061 0.000 0.748 85 E HN 0.540 nan 8.360 nan 0.000 0.449 86 K N 0.762 121.079 120.400 -0.137 0.000 2.026 86 K HA -0.096 4.224 4.320 0.001 0.000 0.208 86 K C 2.395 178.951 176.600 -0.074 0.000 1.048 86 K CA 1.503 57.651 56.287 -0.232 0.000 0.929 86 K CB -0.001 32.210 32.500 -0.482 0.000 0.713 86 K HN -0.090 nan 8.250 nan 0.000 0.439 87 S N 0.522 116.256 115.700 0.057 0.000 2.370 87 S HA -0.119 4.352 4.470 0.001 0.000 0.226 87 S C 1.822 176.550 174.600 0.213 0.000 1.033 87 S CA 1.230 59.588 58.200 0.263 0.000 1.011 87 S CB -0.199 63.142 63.200 0.234 0.000 0.852 87 S HN 0.337 nan 8.310 nan 0.000 0.457 88 R N 0.946 121.518 120.500 0.120 0.000 2.073 88 R HA -0.078 4.262 4.340 0.001 0.000 0.234 88 R C 1.886 178.273 176.300 0.145 0.000 1.134 88 R CA 1.540 57.716 56.100 0.126 0.000 0.952 88 R CB -0.446 29.894 30.300 0.066 0.000 0.850 88 R HN 0.321 nan 8.270 nan 0.000 0.433 89 D N 0.593 121.045 120.400 0.087 0.000 2.104 89 D HA -0.147 4.493 4.640 0.001 0.000 0.194 89 D C 1.837 178.204 176.300 0.112 0.000 0.994 89 D CA 1.649 55.688 54.000 0.066 0.000 0.830 89 D CB -0.331 40.476 40.800 0.011 0.000 0.959 89 D HN 0.242 nan 8.370 nan 0.000 0.452 90 A N 0.407 123.340 122.820 0.188 0.000 1.883 90 A HA -0.197 4.123 4.320 0.001 0.000 0.217 90 A C 2.159 179.873 177.584 0.216 0.000 1.186 90 A CA 1.182 53.372 52.037 0.255 0.000 0.624 90 A CB -1.096 18.190 19.000 0.477 0.000 0.822 90 A HN 0.241 nan 8.150 nan 0.000 0.444 91 F N 0.670 120.667 119.950 0.079 0.000 2.161 91 F HA -0.158 4.369 4.527 0.001 0.000 0.300 91 F C 1.988 177.778 175.800 -0.016 0.000 1.089 91 F CA 1.435 59.440 58.000 0.009 0.000 1.282 91 F CB -0.244 38.727 39.000 -0.048 0.000 1.010 91 F HN 0.192 nan 8.300 nan 0.000 0.485 92 I N -0.177 120.405 120.570 0.020 0.000 2.226 92 I HA -0.289 3.881 4.170 0.001 0.000 0.245 92 I C 2.208 178.263 176.117 -0.104 0.000 1.100 92 I CA 1.735 62.990 61.300 -0.075 0.000 1.374 92 I CB -0.587 37.417 38.000 0.006 0.000 1.057 92 I HN 0.113 nan 8.210 nan 0.000 0.413 93 D N 1.058 121.435 120.400 -0.039 0.000 2.084 93 D HA -0.212 4.429 4.640 0.001 0.000 0.194 93 D C 2.106 178.361 176.300 -0.074 0.000 0.990 93 D CA 1.418 55.400 54.000 -0.031 0.000 0.826 93 D CB -0.004 40.809 40.800 0.022 0.000 0.971 93 D HN 0.235 nan 8.370 nan 0.000 0.453 94 E N -0.303 119.838 120.200 -0.098 0.000 2.118 94 E HA -0.215 4.135 4.350 0.001 0.000 0.195 94 E C 2.178 178.658 176.600 -0.201 0.000 0.992 94 E CA 0.791 57.116 56.400 -0.124 0.000 0.804 94 E CB -0.316 29.317 29.700 -0.112 0.000 0.741 94 E HN 0.422 nan 8.360 nan 0.000 0.458 95 M N 0.535 119.940 119.600 -0.324 0.000 2.254 95 M HA -0.141 4.339 4.480 0.001 0.000 0.265 95 M C 2.076 178.279 176.300 -0.162 0.000 1.066 95 M CA 1.269 56.390 55.300 -0.298 0.000 1.123 95 M CB 0.210 32.557 32.600 -0.420 0.000 1.388 95 M HN -0.038 nan 8.290 nan 0.000 0.425 96 Q N -0.442 119.281 119.800 -0.128 0.000 2.123 96 Q HA -0.122 4.218 4.340 0.001 0.000 0.199 96 Q C 2.006 177.967 176.000 -0.065 0.000 0.966 96 Q CA 1.185 56.942 55.803 -0.077 0.000 0.845 96 Q CB -0.050 28.654 28.738 -0.056 0.000 0.907 96 Q HN 0.550 nan 8.270 nan 0.000 0.439 97 R N -0.226 120.230 120.500 -0.073 0.000 2.096 97 R HA -0.092 4.249 4.340 0.001 0.000 0.235 97 R C 2.367 178.620 176.300 -0.078 0.000 1.127 97 R CA 1.211 57.270 56.100 -0.068 0.000 0.968 97 R CB -0.290 29.970 30.300 -0.067 0.000 0.861 97 R HN 0.270 nan 8.270 nan 0.000 0.440 98 C N 0.340 119.590 119.300 -0.083 0.000 2.440 98 C HA -0.049 4.411 4.460 0.001 0.000 0.278 98 C C 2.469 177.435 174.990 -0.041 0.000 1.295 98 C CA 0.387 59.362 59.018 -0.071 0.000 1.738 98 C CB -0.585 27.112 27.740 -0.071 0.000 1.987 98 C HN 0.541 nan 8.230 nan 0.000 0.492 99 E N 0.501 120.676 120.200 -0.042 0.000 2.077 99 E HA -0.244 4.107 4.350 0.001 0.000 0.193 99 E C 2.215 178.812 176.600 -0.005 0.000 0.989 99 E CA 1.210 57.598 56.400 -0.020 0.000 0.800 99 E CB -0.083 29.602 29.700 -0.026 0.000 0.746 99 E HN 0.687 nan 8.360 nan 0.000 0.452 100 Q N -0.168 119.624 119.800 -0.013 0.000 2.119 100 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 100 Q C 2.140 178.153 176.000 0.023 0.000 0.972 100 Q CA 0.943 56.746 55.803 0.000 0.000 0.847 100 Q CB -0.000 28.731 28.738 -0.012 0.000 0.903 100 Q HN 0.349 nan 8.270 nan 0.000 0.433 101 L N -0.392 120.837 121.223 0.010 0.000 2.599 101 L HA 0.153 4.494 4.340 0.001 0.000 0.230 101 L C 1.013 177.973 176.870 0.150 0.000 1.141 101 L CA 0.281 55.162 54.840 0.068 0.000 0.877 101 L CB -0.181 41.817 42.059 -0.103 0.000 1.009 101 L HN 0.364 nan 8.230 nan 0.000 0.447 102 G N 0.956 109.806 108.800 0.083 0.000 2.198 102 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 102 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 102 G C 0.030 174.977 174.900 0.078 0.000 1.025 102 G CA -0.086 45.062 45.100 0.079 0.000 0.769 102 G HN 0.254 nan 8.290 nan 0.000 0.507 103 L N 0.681 121.938 121.223 0.056 0.000 2.289 103 L HA 0.525 4.866 4.340 0.001 0.000 0.285 103 L C 1.544 178.421 176.870 0.010 0.000 1.049 103 L CA -0.033 54.827 54.840 0.033 0.000 0.804 103 L CB 1.770 43.833 42.059 0.006 0.000 1.195 103 L HN 0.290 nan 8.230 nan 0.000 0.428 104 S N 2.852 118.558 115.700 0.011 0.000 2.540 104 S HA 0.367 4.838 4.470 0.001 0.000 0.218 104 S C 0.151 174.764 174.600 0.022 0.000 0.977 104 S CA -0.391 57.818 58.200 0.015 0.000 0.918 104 S CB -0.015 63.199 63.200 0.022 0.000 0.806 104 S HN 0.437 nan 8.310 nan 0.000 0.496 105 L N 1.179 122.411 121.223 0.015 0.000 2.371 105 L HA 0.726 5.066 4.340 0.001 0.000 0.262 105 L C -1.400 175.492 176.870 0.037 0.000 1.006 105 L CA -1.144 53.719 54.840 0.038 0.000 0.818 105 L CB 2.211 44.291 42.059 0.035 0.000 1.354 105 L HN 0.117 nan 8.230 nan 0.000 0.415 106 L N 2.636 123.914 121.223 0.091 0.000 2.555 106 L HA 0.459 4.800 4.340 0.001 0.000 0.264 106 L C -0.894 176.126 176.870 0.249 0.000 0.972 106 L CA -0.195 54.716 54.840 0.118 0.000 0.876 106 L CB 1.380 43.465 42.059 0.043 0.000 1.216 106 L HN 0.477 nan 8.230 nan 0.000 0.415 107 N N 4.610 123.401 118.700 0.153 0.000 2.458 107 N HA 0.510 5.250 4.740 0.001 0.000 0.270 107 N C -1.143 174.357 175.510 -0.017 0.000 1.102 107 N CA 0.086 53.167 53.050 0.051 0.000 0.967 107 N CB 0.394 38.886 38.487 0.007 0.000 1.078 107 N HN 0.482 nan 8.380 nan 0.000 0.471 108 F N 0.282 120.162 119.950 -0.116 0.000 2.645 108 F HA 0.476 5.003 4.527 0.001 0.000 0.310 108 F C -0.782 175.019 175.800 0.001 0.000 1.102 108 F CA -1.090 56.844 58.000 -0.110 0.000 0.952 108 F CB 0.883 40.005 39.000 0.203 0.000 1.326 108 F HN 0.341 nan 8.300 nan 0.000 0.456 109 H N 2.447 121.588 119.070 0.118 0.000 2.525 109 H HA 0.247 4.803 4.556 0.001 0.000 0.339 109 H C -1.682 173.693 175.328 0.080 0.000 1.109 109 H CA -1.667 54.413 56.048 0.052 0.000 1.352 109 H CB 1.424 31.304 29.762 0.198 0.000 1.461 109 H HN 0.443 nan 8.280 nan 0.000 0.533 110 P HA -0.133 nan 4.420 nan 0.000 0.212 110 P C 0.510 177.899 177.300 0.149 0.000 1.178 110 P CA 1.496 64.666 63.100 0.116 0.000 0.915 110 P CB 0.482 32.210 31.700 0.045 0.000 0.788 111 G N -2.369 106.498 108.800 0.111 0.000 2.361 111 G HA2 0.331 4.291 3.960 0.001 0.000 0.305 111 G HA3 0.331 4.291 3.960 0.001 0.000 0.305 111 G C -1.699 173.218 174.900 0.028 0.000 1.367 111 G CA -0.453 44.697 45.100 0.084 0.000 0.951 111 G HN 0.205 nan 8.290 nan 0.000 0.615 112 S N -1.269 114.424 115.700 -0.010 0.000 2.541 112 S HA 0.547 5.018 4.470 0.001 0.000 0.280 112 S C 0.392 174.918 174.600 -0.124 0.000 1.112 112 S CA -0.198 57.937 58.200 -0.109 0.000 0.925 112 S CB 1.629 64.741 63.200 -0.146 0.000 1.067 112 S HN 1.203 nan 8.310 nan 0.000 0.479 113 H N 0.911 119.952 119.070 -0.049 0.000 2.548 113 H HA 0.372 4.928 4.556 0.001 0.000 0.268 113 H C 0.653 175.929 175.328 -0.087 0.000 0.975 113 H CA 0.121 56.131 56.048 -0.063 0.000 1.195 113 H CB -0.586 29.152 29.762 -0.041 0.000 1.397 113 H HN 0.499 nan 8.280 nan 0.000 0.572 114 L N -0.208 120.863 121.223 -0.254 0.000 3.858 114 L HA -0.350 3.990 4.340 0.001 0.000 0.425 114 L C 0.023 176.914 176.870 0.036 0.000 1.177 114 L CA 0.738 55.493 54.840 -0.141 0.000 0.943 114 L CB -1.992 39.966 42.059 -0.168 0.000 1.861 114 L HN 0.594 nan 8.230 nan 0.000 0.985 115 M N -2.731 117.055 119.600 0.310 0.000 2.818 115 M HA -0.340 4.141 4.480 0.001 0.000 0.194 115 M C 0.976 177.354 176.300 0.130 0.000 0.586 115 M CA 1.784 57.249 55.300 0.275 0.000 0.664 115 M CB -1.271 31.400 32.600 0.118 0.000 2.418 115 M HN 0.589 nan 8.290 nan 0.000 0.517 116 Q N -0.001 119.873 119.800 0.124 0.000 2.189 116 Q HA 0.467 4.807 4.340 0.001 0.000 0.223 116 Q C 0.434 176.452 176.000 0.030 0.000 0.828 116 Q CA 0.289 56.122 55.803 0.051 0.000 0.967 116 Q CB 0.985 29.744 28.738 0.036 0.000 1.139 116 Q HN 0.828 nan 8.270 nan 0.000 0.497 117 I N -3.575 117.009 120.570 0.023 0.000 3.195 117 I HA 0.587 4.757 4.170 0.001 0.000 0.313 117 I C -0.215 175.839 176.117 -0.104 0.000 1.237 117 I CA -1.343 59.947 61.300 -0.015 0.000 0.963 117 I CB 1.824 39.834 38.000 0.017 0.000 1.278 117 I HN -0.141 nan 8.210 nan 0.000 0.460 118 S N 0.300 115.940 115.700 -0.100 0.000 2.645 118 S HA 0.228 4.699 4.470 0.001 0.000 0.266 118 S C 0.817 175.326 174.600 -0.150 0.000 1.258 118 S CA 0.073 58.181 58.200 -0.152 0.000 0.990 118 S CB 1.652 64.796 63.200 -0.092 0.000 0.967 118 S HN 0.911 nan 8.310 nan 0.000 0.556 119 E N 0.715 120.816 120.200 -0.165 0.000 2.051 119 E HA -0.218 4.132 4.350 0.001 0.000 0.192 119 E C 1.757 178.302 176.600 -0.091 0.000 0.991 119 E CA 1.584 57.910 56.400 -0.123 0.000 0.799 119 E CB -0.280 29.352 29.700 -0.112 0.000 0.748 119 E HN 0.824 nan 8.360 nan 0.000 0.449 120 E N 0.558 120.717 120.200 -0.069 0.000 2.049 120 E HA -0.242 4.108 4.350 0.001 0.000 0.198 120 E C 2.059 178.638 176.600 -0.035 0.000 1.007 120 E CA 1.312 57.684 56.400 -0.047 0.000 0.809 120 E CB -0.220 29.461 29.700 -0.032 0.000 0.749 120 E HN 0.297 nan 8.360 nan 0.000 0.450 121 D N 0.512 120.893 120.400 -0.031 0.000 2.116 121 D HA -0.185 4.456 4.640 0.001 0.000 0.193 121 D C 2.091 178.389 176.300 -0.003 0.000 0.998 121 D CA 0.919 54.911 54.000 -0.014 0.000 0.836 121 D CB -0.347 40.445 40.800 -0.013 0.000 0.951 121 D HN 0.184 nan 8.370 nan 0.000 0.449 122 C N -0.008 119.289 119.300 -0.004 0.000 2.446 122 C HA -0.011 4.450 4.460 0.001 0.000 0.277 122 C C 3.007 177.994 174.990 -0.004 0.000 1.275 122 C CA 0.255 59.282 59.018 0.016 0.000 1.727 122 C CB -1.316 26.454 27.740 0.051 0.000 2.010 122 C HN 0.349 nan 8.230 nan 0.000 0.486 123 L N 1.123 122.325 121.223 -0.035 0.000 2.056 123 L HA -0.065 4.275 4.340 0.001 0.000 0.207 123 L C 3.005 179.869 176.870 -0.011 0.000 1.078 123 L CA 1.657 56.473 54.840 -0.040 0.000 0.749 123 L CB -0.763 41.253 42.059 -0.071 0.000 0.901 123 L HN 0.402 nan 8.230 nan 0.000 0.433 124 A N -0.007 122.808 122.820 -0.009 0.000 1.972 124 A HA -0.189 4.131 4.320 0.001 0.000 0.219 124 A C 2.367 179.956 177.584 0.009 0.000 1.169 124 A CA 1.333 53.370 52.037 0.001 0.000 0.635 124 A CB -0.440 18.560 19.000 0.000 0.000 0.810 124 A HN 0.340 nan 8.150 nan 0.000 0.446 125 R N -0.556 119.952 120.500 0.012 0.000 2.092 125 R HA -0.020 4.320 4.340 0.001 0.000 0.231 125 R C 1.944 178.253 176.300 0.015 0.000 1.119 125 R CA 1.498 57.610 56.100 0.020 0.000 0.970 125 R CB -0.493 29.827 30.300 0.033 0.000 0.864 125 R HN 0.581 nan 8.270 nan 0.000 0.440 126 I N 0.850 121.430 120.570 0.017 0.000 2.179 126 I HA -0.259 3.911 4.170 0.001 0.000 0.242 126 I C 2.712 178.840 176.117 0.018 0.000 1.088 126 I CA 1.283 62.594 61.300 0.019 0.000 1.357 126 I CB -0.541 37.488 38.000 0.049 0.000 1.051 126 I HN 0.150 nan 8.210 nan 0.000 0.409 127 A N 0.481 123.316 122.820 0.025 0.000 1.873 127 A HA -0.252 4.068 4.320 0.001 0.000 0.218 127 A C 2.313 179.911 177.584 0.023 0.000 1.193 127 A CA 1.802 53.857 52.037 0.029 0.000 0.629 127 A CB -0.592 18.421 19.000 0.021 0.000 0.826 127 A HN 0.353 nan 8.150 nan 0.000 0.447 128 E N 0.136 120.346 120.200 0.017 0.000 2.058 128 E HA -0.139 4.211 4.350 0.001 0.000 0.194 128 E C 2.452 179.061 176.600 0.015 0.000 0.997 128 E CA 1.436 57.847 56.400 0.018 0.000 0.801 128 E CB -0.491 29.219 29.700 0.016 0.000 0.746 128 E HN 0.563 nan 8.360 nan 0.000 0.450 129 S N 0.646 116.345 115.700 -0.002 0.000 2.374 129 S HA -0.147 4.323 4.470 0.001 0.000 0.227 129 S C 2.117 176.712 174.600 -0.008 0.000 1.037 129 S CA 1.049 59.236 58.200 -0.023 0.000 1.024 129 S CB -0.227 62.914 63.200 -0.097 0.000 0.861 129 S HN 0.244 nan 8.310 nan 0.000 0.456 130 I N 1.810 122.368 120.570 -0.021 0.000 2.163 130 I HA -0.189 3.982 4.170 0.001 0.000 0.240 130 I C 2.170 178.330 176.117 0.073 0.000 1.081 130 I CA 0.923 62.246 61.300 0.038 0.000 1.353 130 I CB -0.585 37.450 38.000 0.058 0.000 1.054 130 I HN 0.238 nan 8.210 nan 0.000 0.407 131 N N 1.350 120.082 118.700 0.054 0.000 2.061 131 N HA -0.180 4.561 4.740 0.001 0.000 0.193 131 N C 1.918 177.457 175.510 0.048 0.000 1.030 131 N CA 1.527 54.607 53.050 0.050 0.000 0.856 131 N CB -0.399 38.111 38.487 0.038 0.000 1.023 131 N HN 0.364 nan 8.380 nan 0.000 0.424 132 I N 0.988 121.586 120.570 0.047 0.000 2.208 132 I HA -0.260 3.910 4.170 0.001 0.000 0.245 132 I C 2.279 178.428 176.117 0.053 0.000 1.097 132 I CA 1.186 62.513 61.300 0.045 0.000 1.363 132 I CB -0.270 37.756 38.000 0.044 0.000 1.051 132 I HN 0.089 nan 8.210 nan 0.000 0.413 133 A N 0.658 123.529 122.820 0.085 0.000 1.929 133 A HA -0.068 4.253 4.320 0.001 0.000 0.216 133 A C 2.218 179.818 177.584 0.027 0.000 1.176 133 A CA 1.032 53.111 52.037 0.071 0.000 0.628 133 A CB -0.695 18.402 19.000 0.161 0.000 0.816 133 A HN 0.392 nan 8.150 nan 0.000 0.444 134 L N -0.765 120.486 121.223 0.047 0.000 2.376 134 L HA -0.110 4.230 4.340 0.001 0.000 0.219 134 L C 1.816 178.701 176.870 0.024 0.000 1.133 134 L CA 1.221 56.081 54.840 0.034 0.000 0.816 134 L CB -0.387 41.705 42.059 0.054 0.000 0.933 134 L HN 0.333 nan 8.230 nan 0.000 0.449 135 D N -0.020 120.395 120.400 0.026 0.000 2.305 135 D HA -0.070 4.570 4.640 0.001 0.000 0.206 135 D C 1.654 177.961 176.300 0.012 0.000 0.974 135 D CA 0.774 54.786 54.000 0.020 0.000 0.871 135 D CB 0.372 41.186 40.800 0.023 0.000 0.947 135 D HN 0.066 nan 8.370 nan 0.000 0.516 136 K N -0.251 120.153 120.400 0.007 0.000 2.399 136 K HA 0.155 4.476 4.320 0.001 0.000 0.204 136 K C 0.048 176.641 176.600 -0.013 0.000 1.023 136 K CA 0.180 56.466 56.287 -0.001 0.000 1.127 136 K CB 1.195 33.695 32.500 0.000 0.000 0.856 136 K HN 0.177 nan 8.250 nan 0.000 0.514 137 T N -1.968 112.577 114.554 -0.015 0.000 2.787 137 T HA 0.421 4.771 4.350 0.001 0.000 0.297 137 T C -1.155 173.538 174.700 -0.012 0.000 1.221 137 T CA -0.990 61.095 62.100 -0.024 0.000 1.006 137 T CB 2.072 70.909 68.868 -0.052 0.000 1.328 137 T HN -0.027 nan 8.240 nan 0.000 0.509 138 Q N -0.704 119.089 119.800 -0.012 0.000 2.421 138 Q HA 0.622 4.963 4.340 0.001 0.000 0.280 138 Q C 0.794 176.793 176.000 -0.001 0.000 1.085 138 Q CA -0.849 54.953 55.803 -0.002 0.000 0.807 138 Q CB 1.913 30.652 28.738 0.002 0.000 1.405 138 Q HN 1.427 nan 8.270 nan 0.000 0.419 139 G N 0.110 108.914 108.800 0.007 0.000 2.257 139 G HA2 -0.288 3.672 3.960 0.001 0.000 0.267 139 G HA3 -0.288 3.672 3.960 0.001 0.000 0.267 139 G C 0.098 175.005 174.900 0.011 0.000 0.984 139 G CA 0.461 45.568 45.100 0.011 0.000 0.626 139 G HN 0.433 nan 8.290 nan 0.000 0.540 140 V N 1.700 121.614 119.914 0.001 0.000 2.407 140 V HA 0.579 4.700 4.120 0.001 0.000 0.278 140 V C 0.609 176.717 176.094 0.025 0.000 1.037 140 V CA -0.012 62.287 62.300 -0.001 0.000 0.900 140 V CB 1.592 33.390 31.823 -0.041 0.000 0.983 140 V HN 0.239 nan 8.190 nan 0.000 0.459 141 T N 4.406 118.991 114.554 0.052 0.000 2.799 141 T HA 0.533 4.883 4.350 0.001 0.000 0.286 141 T C 0.327 175.117 174.700 0.149 0.000 0.973 141 T CA -0.153 62.005 62.100 0.096 0.000 1.035 141 T CB 1.301 70.228 68.868 0.098 0.000 0.932 141 T HN 0.910 nan 8.240 nan 0.000 0.469 142 A N 3.642 126.589 122.820 0.212 0.000 2.350 142 A HA 0.501 4.821 4.320 0.001 0.000 0.293 142 A C 0.049 177.930 177.584 0.495 0.000 1.231 142 A CA -0.484 51.788 52.037 0.393 0.000 0.883 142 A CB -0.111 19.112 19.000 0.372 0.000 1.133 142 A HN 0.691 nan 8.150 nan 0.000 0.533 143 V N 5.768 125.970 119.914 0.479 0.000 2.318 143 V HA 0.202 4.322 4.120 0.001 0.000 0.271 143 V C 0.134 176.165 176.094 -0.106 0.000 1.030 143 V CA -0.154 62.270 62.300 0.208 0.000 0.844 143 V CB 0.411 32.304 31.823 0.116 0.000 1.015 143 V HN 0.718 nan 8.190 nan 0.000 0.460 144 I N 3.843 124.251 120.570 -0.270 0.000 2.496 144 I HA 0.307 4.478 4.170 0.001 0.000 0.285 144 I C 0.559 176.475 176.117 -0.335 0.000 1.080 144 I CA 0.139 61.034 61.300 -0.676 0.000 1.404 144 I CB 0.632 38.434 38.000 -0.329 0.000 1.403 144 I HN 0.629 nan 8.210 nan 0.000 0.539 145 E N 6.929 126.944 120.200 -0.308 0.000 2.191 145 E HA 0.173 4.523 4.350 0.001 0.000 0.278 145 E C -0.613 176.008 176.600 0.036 0.000 0.972 145 E CA -0.886 55.466 56.400 -0.079 0.000 0.804 145 E CB 1.004 30.749 29.700 0.075 0.000 1.110 145 E HN 0.679 nan 8.360 nan 0.000 0.394 146 N N 2.466 121.219 118.700 0.089 0.000 2.482 146 N HA 0.052 4.793 4.740 0.001 0.000 0.260 146 N C -0.426 175.238 175.510 0.257 0.000 1.236 146 N CA -0.143 53.006 53.050 0.165 0.000 0.938 146 N CB 1.272 39.877 38.487 0.197 0.000 1.128 146 N HN 0.500 nan 8.380 nan 0.000 0.448 147 T N -4.568 110.096 114.554 0.183 0.000 2.910 147 T HA 0.667 5.018 4.350 0.001 0.000 0.287 147 T C 0.915 175.630 174.700 0.024 0.000 1.050 147 T CA -0.421 61.676 62.100 -0.004 0.000 1.011 147 T CB 1.196 70.032 68.868 -0.053 0.000 1.195 147 T HN 0.583 nan 8.240 nan 0.000 0.540 148 A N -0.370 122.316 122.820 -0.223 0.000 2.067 148 A HA 0.530 4.850 4.320 0.001 0.000 0.217 148 A C 1.830 179.356 177.584 -0.097 0.000 1.156 148 A CA 0.811 52.795 52.037 -0.088 0.000 0.683 148 A CB -1.314 17.604 19.000 -0.137 0.000 0.808 148 A HN 2.360 nan 8.150 nan 0.000 0.455 149 G N -0.587 108.170 108.800 -0.071 0.000 2.203 149 G HA2 -0.200 3.760 3.960 0.001 0.000 0.231 149 G HA3 -0.200 3.760 3.960 0.001 0.000 0.231 149 G C -0.177 174.553 174.900 -0.283 0.000 1.058 149 G CA 0.137 45.103 45.100 -0.224 0.000 0.781 149 G HN 0.624 nan 8.290 nan 0.000 0.496 150 Q N -0.485 119.210 119.800 -0.176 0.000 2.340 150 Q HA 0.488 4.828 4.340 0.001 0.000 0.249 150 Q C 1.493 177.409 176.000 -0.139 0.000 0.957 150 Q CA 0.468 56.176 55.803 -0.158 0.000 0.882 150 Q CB 1.139 29.797 28.738 -0.133 0.000 1.235 150 Q HN 1.456 nan 8.270 nan 0.000 0.439 151 G N 1.504 110.226 108.800 -0.130 0.000 2.634 151 G HA2 -0.403 3.558 3.960 0.001 0.000 0.309 151 G HA3 -0.403 3.558 3.960 0.001 0.000 0.309 151 G C 0.528 175.344 174.900 -0.140 0.000 1.265 151 G CA 0.474 45.502 45.100 -0.120 0.000 0.998 151 G HN 0.911 nan 8.290 nan 0.000 0.551 152 S N 0.345 115.913 115.700 -0.220 0.000 2.614 152 S HA 0.301 4.771 4.470 0.001 0.000 0.230 152 S C 0.501 174.870 174.600 -0.386 0.000 0.952 152 S CA 0.767 58.676 58.200 -0.484 0.000 0.949 152 S CB 0.067 62.765 63.200 -0.837 0.000 0.786 152 S HN 0.903 nan 8.310 nan 0.000 0.478 153 N N 1.993 120.610 118.700 -0.139 0.000 2.442 153 N HA 0.292 5.033 4.740 0.001 0.000 0.265 153 N C -0.377 175.240 175.510 0.179 0.000 1.138 153 N CA -0.234 52.802 53.050 -0.024 0.000 0.956 153 N CB 0.270 38.735 38.487 -0.037 0.000 1.067 153 N HN 0.380 nan 8.380 nan 0.000 0.474 154 L N 1.866 123.167 121.223 0.130 0.000 2.448 154 L HA 0.525 4.865 4.340 0.001 0.000 0.258 154 L C 1.472 178.430 176.870 0.146 0.000 1.104 154 L CA -0.506 54.402 54.840 0.114 0.000 0.800 154 L CB 0.915 42.889 42.059 -0.142 0.000 1.241 154 L HN 0.811 nan 8.230 nan 0.000 0.472 155 G N 0.360 109.269 108.800 0.182 0.000 2.144 155 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 155 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 155 G C 0.294 175.275 174.900 0.135 0.000 0.988 155 G CA 0.401 45.602 45.100 0.168 0.000 0.659 155 G HN 0.677 nan 8.290 nan 0.000 0.522 156 F N -0.071 119.993 119.950 0.191 0.000 2.664 156 F HA 0.550 5.077 4.527 0.001 0.000 0.296 156 F C 0.965 176.757 175.800 -0.014 0.000 1.125 156 F CA -0.119 57.917 58.000 0.060 0.000 1.444 156 F CB 0.138 39.149 39.000 0.018 0.000 1.114 156 F HN 0.070 nan 8.300 nan 0.000 0.576 157 K N 0.775 120.795 120.400 -0.634 0.000 2.182 157 K HA 0.285 4.605 4.320 0.001 0.000 0.262 157 K C 0.240 176.702 176.600 -0.230 0.000 0.957 157 K CA -0.797 55.204 56.287 -0.477 0.000 0.842 157 K CB 1.436 33.435 32.500 -0.835 0.000 1.099 157 K HN 0.095 nan 8.250 nan 0.000 0.438 158 F N 1.404 121.325 119.950 -0.047 0.000 2.192 158 F HA -0.241 4.286 4.527 0.001 0.000 0.301 158 F C 1.591 177.345 175.800 -0.076 0.000 1.079 158 F CA 0.712 58.682 58.000 -0.050 0.000 1.303 158 F CB 0.104 39.102 39.000 -0.004 0.000 1.024 158 F HN 0.645 nan 8.300 nan 0.000 0.494 159 E N -0.670 119.564 120.200 0.057 0.000 2.204 159 E HA -0.183 4.167 4.350 0.001 0.000 0.195 159 E C 1.555 178.188 176.600 0.055 0.000 0.990 159 E CA 1.079 57.488 56.400 0.015 0.000 0.821 159 E CB -0.435 29.249 29.700 -0.027 0.000 0.750 159 E HN 0.558 nan 8.360 nan 0.000 0.477 160 H N -0.482 118.551 119.070 -0.061 0.000 2.395 160 H HA 0.028 4.584 4.556 0.001 0.000 0.299 160 H C 1.875 177.172 175.328 -0.052 0.000 1.070 160 H CA 0.756 56.748 56.048 -0.094 0.000 1.356 160 H CB 0.117 29.771 29.762 -0.181 0.000 1.401 160 H HN 0.094 nan 8.280 nan 0.000 0.524 161 L N 0.244 121.530 121.223 0.105 0.000 2.056 161 L HA -0.092 4.249 4.340 0.001 0.000 0.207 161 L C 2.884 179.727 176.870 -0.045 0.000 1.078 161 L CA 0.763 55.621 54.840 0.031 0.000 0.749 161 L CB -0.475 41.612 42.059 0.047 0.000 0.901 161 L HN 0.289 nan 8.230 nan 0.000 0.433 162 A N 0.296 123.088 122.820 -0.048 0.000 1.933 162 A HA -0.097 4.223 4.320 0.001 0.000 0.218 162 A C 2.533 180.074 177.584 -0.073 0.000 1.175 162 A CA 1.654 53.627 52.037 -0.107 0.000 0.628 162 A CB -0.557 18.397 19.000 -0.077 0.000 0.814 162 A HN 0.392 nan 8.150 nan 0.000 0.444 163 A N -0.155 122.653 122.820 -0.020 0.000 1.929 163 A HA 0.017 4.338 4.320 0.001 0.000 0.216 163 A C 2.069 179.643 177.584 -0.017 0.000 1.176 163 A CA 1.313 53.344 52.037 -0.010 0.000 0.628 163 A CB -0.516 18.492 19.000 0.014 0.000 0.816 163 A HN 0.479 nan 8.150 nan 0.000 0.444 164 I N -0.328 120.235 120.570 -0.012 0.000 2.315 164 I HA -0.225 3.945 4.170 0.001 0.000 0.248 164 I C 2.192 178.300 176.117 -0.014 0.000 1.117 164 I CA 1.110 62.410 61.300 0.000 0.000 1.404 164 I CB -0.249 37.766 38.000 0.025 0.000 1.071 164 I HN 0.300 nan 8.210 nan 0.000 0.419 165 I N 0.515 121.043 120.570 -0.070 0.000 2.286 165 I HA -0.256 3.914 4.170 0.001 0.000 0.245 165 I C 1.966 178.041 176.117 -0.070 0.000 1.104 165 I CA 1.139 62.369 61.300 -0.117 0.000 1.397 165 I CB -0.473 37.323 38.000 -0.340 0.000 1.072 165 I HN 0.210 nan 8.210 nan 0.000 0.417 166 D N 1.092 121.454 120.400 -0.062 0.000 2.190 166 D HA -0.154 4.486 4.640 0.001 0.000 0.200 166 D C 2.043 178.341 176.300 -0.004 0.000 0.992 166 D CA 1.556 55.540 54.000 -0.027 0.000 0.854 166 D CB -0.375 40.412 40.800 -0.022 0.000 0.936 166 D HN 0.422 nan 8.370 nan 0.000 0.462 167 G N -0.051 108.748 108.800 -0.002 0.000 2.985 167 G HA2 0.114 4.074 3.960 0.001 0.000 0.209 167 G HA3 0.114 4.074 3.960 0.001 0.000 0.209 167 G C 0.562 175.475 174.900 0.022 0.000 1.165 167 G CA -0.129 44.977 45.100 0.011 0.000 0.776 167 G HN 0.096 nan 8.290 nan 0.000 0.541 168 V N 0.742 120.673 119.914 0.027 0.000 2.509 168 V HA 0.181 4.301 4.120 0.001 0.000 0.284 168 V C 0.901 177.024 176.094 0.049 0.000 1.047 168 V CA -0.319 62.009 62.300 0.046 0.000 0.952 168 V CB 1.663 33.524 31.823 0.064 0.000 0.988 168 V HN 0.396 nan 8.190 nan 0.000 0.469 169 E N 2.094 122.323 120.200 0.048 0.000 2.014 169 E HA -0.099 4.251 4.350 0.001 0.000 0.190 169 E C 0.571 177.204 176.600 0.055 0.000 0.980 169 E CA 0.793 57.221 56.400 0.045 0.000 0.807 169 E CB 0.066 29.788 29.700 0.038 0.000 0.770 169 E HN 0.724 nan 8.360 nan 0.000 0.451 170 D N 1.031 121.467 120.400 0.060 0.000 2.551 170 D HA -0.015 4.625 4.640 0.001 0.000 0.223 170 D C 0.450 176.805 176.300 0.091 0.000 1.144 170 D CA 0.078 54.117 54.000 0.065 0.000 1.025 170 D CB 0.150 40.984 40.800 0.056 0.000 1.085 170 D HN -0.082 nan 8.370 nan 0.000 0.506 171 K N 0.679 121.142 120.400 0.106 0.000 2.362 171 K HA -0.132 4.189 4.320 0.001 0.000 0.202 171 K C 1.764 178.458 176.600 0.157 0.000 1.045 171 K CA 0.650 57.038 56.287 0.169 0.000 0.936 171 K CB -0.222 32.392 32.500 0.190 0.000 0.747 171 K HN 0.415 nan 8.250 nan 0.000 0.467 172 S N 0.429 116.184 115.700 0.091 0.000 2.453 172 S HA -0.059 4.411 4.470 0.001 0.000 0.231 172 S C 1.496 176.142 174.600 0.076 0.000 1.005 172 S CA 0.431 58.666 58.200 0.059 0.000 0.949 172 S CB 0.045 63.267 63.200 0.037 0.000 0.774 172 S HN 0.248 nan 8.310 nan 0.000 0.510 173 R N 0.301 120.860 120.500 0.098 0.000 2.696 173 R HA 0.487 4.827 4.340 0.001 0.000 0.355 173 R C -0.974 175.416 176.300 0.150 0.000 1.138 173 R CA -0.092 56.071 56.100 0.105 0.000 1.059 173 R CB 1.221 31.568 30.300 0.079 0.000 1.380 173 R HN 0.305 nan 8.270 nan 0.000 0.578 174 V N -0.374 119.658 119.914 0.196 0.000 2.656 174 V HA 0.876 4.996 4.120 0.001 0.000 0.307 174 V C -0.463 175.813 176.094 0.303 0.000 1.051 174 V CA -0.398 62.045 62.300 0.237 0.000 0.893 174 V CB 1.844 33.788 31.823 0.201 0.000 0.999 174 V HN 0.375 nan 8.190 nan 0.000 0.426 175 G N 3.792 112.749 108.800 0.261 0.000 2.749 175 G HA2 0.764 4.724 3.960 0.001 0.000 0.300 175 G HA3 0.764 4.724 3.960 0.001 0.000 0.300 175 G C -1.196 173.796 174.900 0.154 0.000 1.352 175 G CA 0.048 45.307 45.100 0.266 0.000 0.789 175 G HN 1.607 nan 8.290 nan 0.000 0.509 176 V N -3.506 116.486 119.914 0.129 0.000 3.078 176 V HA 0.812 4.933 4.120 0.001 0.000 0.311 176 V C -0.844 175.241 176.094 -0.016 0.000 1.138 176 V CA -1.169 61.154 62.300 0.040 0.000 1.007 176 V CB 1.243 33.114 31.823 0.081 0.000 1.045 176 V HN 1.396 nan 8.190 nan 0.000 0.432 177 C N 5.343 124.585 119.300 -0.096 0.000 2.397 177 C HA 0.751 5.211 4.460 0.001 0.000 0.325 177 C C -0.708 174.161 174.990 -0.203 0.000 1.201 177 C CA -0.400 58.519 59.018 -0.166 0.000 1.377 177 C CB 0.082 27.669 27.740 -0.254 0.000 2.038 177 C HN 0.827 nan 8.230 nan 0.000 0.457 178 I N 5.601 126.057 120.570 -0.190 0.000 2.315 178 I HA 0.325 4.495 4.170 0.001 0.000 0.291 178 I C 0.173 176.245 176.117 -0.076 0.000 1.006 178 I CA 0.393 61.608 61.300 -0.142 0.000 1.265 178 I CB 1.169 39.058 38.000 -0.185 0.000 1.387 178 I HN 0.692 nan 8.210 nan 0.000 0.475 179 D N 5.030 125.399 120.400 -0.052 0.000 2.349 179 D HA 0.130 4.770 4.640 0.001 0.000 0.232 179 D C 1.231 177.537 176.300 0.011 0.000 1.071 179 D CA -0.242 53.718 54.000 -0.067 0.000 0.832 179 D CB 1.581 42.166 40.800 -0.358 0.000 1.086 179 D HN 0.676 nan 8.370 nan 0.000 0.504 180 T N 0.756 115.348 114.554 0.062 0.000 2.720 180 T HA -0.240 4.110 4.350 0.001 0.000 0.268 180 T C 2.191 176.975 174.700 0.140 0.000 1.037 180 T CA 1.282 63.439 62.100 0.095 0.000 1.144 180 T CB -0.811 68.090 68.868 0.055 0.000 0.864 180 T HN 0.560 nan 8.240 nan 0.000 0.444 181 C N 1.600 120.948 119.300 0.080 0.000 2.429 181 C HA -0.095 4.365 4.460 0.001 0.000 0.277 181 C C 2.657 177.856 174.990 0.349 0.000 1.262 181 C CA 1.032 60.152 59.018 0.170 0.000 1.733 181 C CB -1.603 26.125 27.740 -0.021 0.000 2.010 181 C HN 0.715 nan 8.230 nan 0.000 0.483 182 H N 0.104 119.269 119.070 0.159 0.000 2.357 182 H HA -0.030 4.526 4.556 0.001 0.000 0.301 182 H C 2.551 177.994 175.328 0.192 0.000 1.082 182 H CA 1.195 57.343 56.048 0.167 0.000 1.342 182 H CB -0.104 29.746 29.762 0.147 0.000 1.389 182 H HN 0.596 nan 8.280 nan 0.000 0.511 183 A N 1.212 124.227 122.820 0.326 0.000 1.902 183 A HA -0.192 4.128 4.320 0.001 0.000 0.217 183 A C 2.128 179.941 177.584 0.381 0.000 1.181 183 A CA 1.276 53.488 52.037 0.293 0.000 0.623 183 A CB -0.845 18.245 19.000 0.149 0.000 0.818 183 A HN 0.403 nan 8.150 nan 0.000 0.443 184 F N 1.023 121.103 119.950 0.217 0.000 2.102 184 F HA -0.091 4.436 4.527 0.001 0.000 0.298 184 F C 2.548 178.477 175.800 0.214 0.000 1.105 184 F CA 1.249 59.406 58.000 0.262 0.000 1.239 184 F CB -0.538 38.586 39.000 0.207 0.000 0.991 184 F HN 0.240 nan 8.300 nan 0.000 0.474 185 A N 0.141 123.093 122.820 0.220 0.000 1.972 185 A HA -0.037 4.283 4.320 0.001 0.000 0.219 185 A C 2.340 179.844 177.584 -0.132 0.000 1.169 185 A CA 1.641 53.689 52.037 0.018 0.000 0.635 185 A CB -1.497 17.574 19.000 0.119 0.000 0.810 185 A HN 0.487 nan 8.150 nan 0.000 0.446 186 A N -2.090 120.717 122.820 -0.023 0.000 2.014 186 A HA 0.357 4.677 4.320 0.001 0.000 0.218 186 A C 1.838 179.251 177.584 -0.285 0.000 1.163 186 A CA 1.750 53.748 52.037 -0.064 0.000 0.652 186 A CB -0.566 18.552 19.000 0.196 0.000 0.808 186 A HN 1.777 nan 8.150 nan 0.000 0.449 187 G N -3.465 105.101 108.800 -0.392 0.000 2.273 187 G HA2 -0.121 3.840 3.960 0.001 0.000 0.162 187 G HA3 -0.121 3.840 3.960 0.001 0.000 0.162 187 G C -0.224 174.453 174.900 -0.373 0.000 1.006 187 G CA -0.216 44.440 45.100 -0.739 0.000 0.704 187 G HN 0.299 nan 8.290 nan 0.000 0.487 188 Y N 1.864 122.174 120.300 0.016 0.000 2.425 188 Y HA 0.526 5.077 4.550 0.001 0.000 0.347 188 Y C 0.575 176.656 175.900 0.302 0.000 0.976 188 Y CA -0.808 57.346 58.100 0.090 0.000 1.190 188 Y CB 0.970 39.376 38.460 -0.090 0.000 1.136 188 Y HN 0.121 nan 8.280 nan 0.000 0.517 189 D N 2.928 123.536 120.400 0.346 0.000 2.372 189 D HA 0.272 4.912 4.640 0.001 0.000 0.243 189 D C 0.120 176.450 176.300 0.050 0.000 1.121 189 D CA 0.361 54.380 54.000 0.032 0.000 0.898 189 D CB 0.830 41.414 40.800 -0.359 0.000 1.202 189 D HN 0.581 nan 8.370 nan 0.000 0.428 190 L N 2.263 123.514 121.223 0.047 0.000 3.515 190 L HA 0.245 4.585 4.340 0.001 0.000 0.322 190 L C 1.652 178.414 176.870 -0.180 0.000 1.225 190 L CA -0.279 54.499 54.840 -0.103 0.000 1.104 190 L CB 0.210 42.211 42.059 -0.097 0.000 1.506 190 L HN 0.233 nan 8.230 nan 0.000 0.624 191 R N 1.085 121.504 120.500 -0.136 0.000 2.397 191 R HA -0.028 4.312 4.340 0.001 0.000 0.213 191 R C 0.314 176.528 176.300 -0.143 0.000 1.102 191 R CA 1.202 57.214 56.100 -0.147 0.000 1.040 191 R CB -0.323 29.922 30.300 -0.093 0.000 0.844 191 R HN 0.438 nan 8.270 nan 0.000 0.478 192 T N -6.293 108.160 114.554 -0.168 0.000 2.840 192 T HA 0.231 4.582 4.350 0.001 0.000 0.317 192 T C -2.624 171.943 174.700 -0.222 0.000 1.401 192 T CA -1.768 60.242 62.100 -0.150 0.000 1.028 192 T CB 2.408 71.212 68.868 -0.106 0.000 1.317 192 T HN -0.356 nan 8.240 nan 0.000 0.495 193 P HA -0.059 nan 4.420 nan 0.000 0.216 193 P C 1.752 178.869 177.300 -0.305 0.000 1.150 193 P CA 1.938 64.867 63.100 -0.285 0.000 0.843 193 P CB -0.236 31.484 31.700 0.034 0.000 0.787 194 A N -0.296 122.441 122.820 -0.138 0.000 1.883 194 A HA -0.257 4.063 4.320 0.001 0.000 0.217 194 A C 2.207 179.719 177.584 -0.120 0.000 1.186 194 A CA 2.016 54.003 52.037 -0.083 0.000 0.624 194 A CB -1.351 17.623 19.000 -0.043 0.000 0.822 194 A HN 0.105 nan 8.150 nan 0.000 0.444 195 E N -0.812 119.294 120.200 -0.157 0.000 2.106 195 E HA -0.114 4.237 4.350 0.001 0.000 0.192 195 E C 2.018 178.500 176.600 -0.196 0.000 0.984 195 E CA 1.194 57.510 56.400 -0.140 0.000 0.806 195 E CB -0.565 29.049 29.700 -0.143 0.000 0.750 195 E HN 0.659 nan 8.360 nan 0.000 0.458 196 C N 0.968 120.026 119.300 -0.404 0.000 2.413 196 C HA -0.106 4.354 4.460 0.001 0.000 0.277 196 C C 2.336 177.095 174.990 -0.385 0.000 1.228 196 C CA 0.600 59.248 59.018 -0.617 0.000 1.731 196 C CB -0.726 26.101 27.740 -1.523 0.000 2.042 196 C HN 0.454 nan 8.230 nan 0.000 0.468 197 E N 0.803 120.795 120.200 -0.346 0.000 2.118 197 E HA -0.232 4.118 4.350 0.001 0.000 0.195 197 E C 2.077 178.792 176.600 0.192 0.000 0.992 197 E CA 1.183 57.675 56.400 0.153 0.000 0.804 197 E CB -0.424 29.395 29.700 0.197 0.000 0.741 197 E HN 0.673 nan 8.360 nan 0.000 0.458 198 K N 0.230 120.678 120.400 0.081 0.000 2.031 198 K HA -0.058 4.263 4.320 0.001 0.000 0.205 198 K C 2.146 178.838 176.600 0.154 0.000 1.049 198 K CA 1.382 57.735 56.287 0.109 0.000 0.939 198 K CB 0.030 32.563 32.500 0.055 0.000 0.717 198 K HN -0.056 nan 8.250 nan 0.000 0.438 199 T N 0.448 115.056 114.554 0.089 0.000 2.788 199 T HA -0.081 4.270 4.350 0.001 0.000 0.268 199 T C 1.230 175.975 174.700 0.075 0.000 1.044 199 T CA 1.186 63.340 62.100 0.090 0.000 1.139 199 T CB -0.165 68.642 68.868 -0.102 0.000 0.867 199 T HN 0.143 nan 8.240 nan 0.000 0.454 200 F N 0.808 120.955 119.950 0.328 0.000 2.664 200 F HA 0.380 4.907 4.527 0.001 0.000 0.296 200 F C 2.302 178.389 175.800 0.480 0.000 1.125 200 F CA -0.105 58.171 58.000 0.459 0.000 1.444 200 F CB -0.448 38.937 39.000 0.641 0.000 1.114 200 F HN 0.100 nan 8.300 nan 0.000 0.576 201 A N -0.399 122.708 122.820 0.478 0.000 1.929 201 A HA -0.162 4.159 4.320 0.001 0.000 0.216 201 A C 2.023 179.785 177.584 0.297 0.000 1.176 201 A CA 1.745 53.992 52.037 0.350 0.000 0.628 201 A CB -0.692 18.456 19.000 0.246 0.000 0.816 201 A HN 0.265 nan 8.150 nan 0.000 0.444 202 D N -0.816 119.774 120.400 0.316 0.000 2.097 202 D HA -0.181 4.459 4.640 0.001 0.000 0.195 202 D C 1.657 178.149 176.300 0.319 0.000 0.989 202 D CA 1.432 55.628 54.000 0.326 0.000 0.827 202 D CB -0.364 40.693 40.800 0.428 0.000 0.966 202 D HN 0.342 nan 8.370 nan 0.000 0.456 203 F N 1.168 121.196 119.950 0.130 0.000 2.126 203 F HA -0.114 4.413 4.527 0.001 0.000 0.299 203 F C 2.102 177.831 175.800 -0.119 0.000 1.096 203 F CA 1.822 59.608 58.000 -0.358 0.000 1.255 203 F CB -0.577 38.013 39.000 -0.684 0.000 0.997 203 F HN 0.009 nan 8.300 nan 0.000 0.479 204 A N 0.699 123.549 122.820 0.051 0.000 1.933 204 A HA -0.167 4.154 4.320 0.001 0.000 0.218 204 A C 2.373 179.932 177.584 -0.042 0.000 1.175 204 A CA 1.676 53.759 52.037 0.077 0.000 0.628 204 A CB -0.633 18.571 19.000 0.339 0.000 0.814 204 A HN 0.479 nan 8.150 nan 0.000 0.444 205 R N -0.891 119.616 120.500 0.012 0.000 2.073 205 R HA -0.064 4.276 4.340 0.001 0.000 0.229 205 R C 2.370 178.651 176.300 -0.033 0.000 1.120 205 R CA 1.793 57.901 56.100 0.014 0.000 0.967 205 R CB -0.527 29.812 30.300 0.065 0.000 0.862 205 R HN 0.723 nan 8.270 nan 0.000 0.436 206 T N -2.838 111.683 114.554 -0.056 0.000 3.051 206 T HA 0.115 4.466 4.350 0.001 0.000 0.255 206 T C 1.680 176.274 174.700 -0.176 0.000 1.085 206 T CA 0.372 62.438 62.100 -0.057 0.000 1.109 206 T CB 0.385 69.291 68.868 0.063 0.000 0.921 206 T HN -0.030 nan 8.240 nan 0.000 0.488 207 V N 0.023 119.689 119.914 -0.413 0.000 3.103 207 V HA 0.590 4.711 4.120 0.001 0.000 0.229 207 V C 1.212 177.049 176.094 -0.428 0.000 1.304 207 V CA 0.321 62.312 62.300 -0.516 0.000 1.298 207 V CB -0.056 31.288 31.823 -0.800 0.000 1.093 207 V HN 0.881 nan 8.190 nan 0.000 0.489 208 G N -0.103 108.298 108.800 -0.666 0.000 2.895 208 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 208 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 208 G C -0.298 174.483 174.900 -0.197 0.000 1.108 208 G CA -0.254 44.690 45.100 -0.259 0.000 0.761 208 G HN 0.072 nan 8.290 nan 0.000 0.611 209 F N 1.039 120.939 119.950 -0.083 0.000 2.546 209 F HA 0.006 4.533 4.527 0.001 0.000 0.298 209 F C 2.718 178.518 175.800 0.001 0.000 1.120 209 F CA 1.694 59.734 58.000 0.066 0.000 1.456 209 F CB 0.164 39.155 39.000 -0.015 0.000 1.088 209 F HN 0.694 nan 8.300 nan 0.000 0.572 210 K N -1.207 119.227 120.400 0.057 0.000 2.555 210 K HA -0.131 4.189 4.320 0.001 0.000 0.193 210 K C 0.716 177.150 176.600 -0.276 0.000 1.032 210 K CA 1.324 57.534 56.287 -0.128 0.000 1.004 210 K CB -0.500 31.856 32.500 -0.240 0.000 0.804 210 K HN 0.313 nan 8.250 nan 0.000 0.496 211 Y N 0.505 120.819 120.300 0.023 0.000 2.442 211 Y HA 0.199 4.750 4.550 0.001 0.000 0.250 211 Y C 0.391 176.326 175.900 0.059 0.000 1.113 211 Y CA -1.038 57.079 58.100 0.028 0.000 1.273 211 Y CB 0.711 39.168 38.460 -0.005 0.000 1.138 211 Y HN -0.015 nan 8.280 nan 0.000 0.522 212 L N 2.014 123.349 121.223 0.187 0.000 2.477 212 L HA 0.136 4.477 4.340 0.001 0.000 0.272 212 L C 0.585 177.504 176.870 0.082 0.000 1.157 212 L CA 0.504 55.405 54.840 0.101 0.000 0.889 212 L CB 0.436 42.489 42.059 -0.010 0.000 1.158 212 L HN 0.081 nan 8.230 nan 0.000 0.473 213 R N 3.837 124.380 120.500 0.072 0.000 2.535 213 R HA 0.520 4.861 4.340 0.001 0.000 0.323 213 R C 0.124 176.465 176.300 0.068 0.000 0.979 213 R CA 0.277 56.422 56.100 0.075 0.000 1.120 213 R CB 0.717 31.069 30.300 0.086 0.000 1.306 213 R HN 0.771 nan 8.270 nan 0.000 0.540 214 G N 0.091 108.920 108.800 0.050 0.000 2.338 214 G HA2 0.463 4.423 3.960 0.001 0.000 0.295 214 G HA3 0.463 4.423 3.960 0.001 0.000 0.295 214 G C -1.408 173.508 174.900 0.027 0.000 1.461 214 G CA -0.666 44.468 45.100 0.057 0.000 0.817 214 G HN -0.139 nan 8.290 nan 0.000 0.556 215 M N 0.377 120.023 119.600 0.077 0.000 2.550 215 M HA 0.464 4.944 4.480 0.001 0.000 0.292 215 M C -1.246 175.184 176.300 0.218 0.000 1.221 215 M CA -0.574 54.772 55.300 0.077 0.000 0.873 215 M CB 2.115 34.779 32.600 0.107 0.000 1.727 215 M HN 0.712 nan 8.290 nan 0.000 0.459 216 H N 2.136 121.227 119.070 0.035 0.000 2.887 216 H HA 0.477 5.034 4.556 0.001 0.000 0.300 216 H C -0.859 174.490 175.328 0.035 0.000 1.038 216 H CA -0.557 55.501 56.048 0.017 0.000 1.352 216 H CB 1.430 31.178 29.762 -0.024 0.000 1.473 216 H HN 0.400 nan 8.280 nan 0.000 0.503 217 L N 4.574 125.908 121.223 0.185 0.000 2.334 217 L HA 0.233 4.573 4.340 0.001 0.000 0.286 217 L C -0.187 176.794 176.870 0.184 0.000 1.108 217 L CA -0.264 54.745 54.840 0.282 0.000 0.875 217 L CB -0.349 41.875 42.059 0.275 0.000 1.246 217 L HN 0.574 nan 8.230 nan 0.000 0.439 218 N N 1.714 120.548 118.700 0.224 0.000 2.238 218 N HA 0.322 5.062 4.740 0.001 0.000 0.302 218 N C -1.032 174.618 175.510 0.234 0.000 1.072 218 N CA -0.645 52.443 53.050 0.063 0.000 0.792 218 N CB 2.741 41.074 38.487 -0.256 0.000 1.425 218 N HN 0.383 nan 8.380 nan 0.000 0.478 219 D N 0.308 120.788 120.400 0.134 0.000 2.388 219 D HA 0.581 5.222 4.640 0.001 0.000 0.254 219 D C -0.860 175.546 176.300 0.177 0.000 1.111 219 D CA -0.372 53.749 54.000 0.202 0.000 0.993 219 D CB 1.758 42.574 40.800 0.028 0.000 1.118 219 D HN 0.526 nan 8.370 nan 0.000 0.502 220 A N 1.586 124.485 122.820 0.132 0.000 2.330 220 A HA 0.327 4.647 4.320 0.001 0.000 0.327 220 A C 0.734 178.476 177.584 0.263 0.000 1.155 220 A CA -0.579 51.589 52.037 0.218 0.000 0.803 220 A CB 1.396 20.561 19.000 0.274 0.000 1.208 220 A HN 0.611 nan 8.150 nan 0.000 0.477 221 K N 1.398 121.963 120.400 0.275 0.000 2.284 221 K HA 0.050 4.370 4.320 0.001 0.000 0.198 221 K C 0.927 177.648 176.600 0.201 0.000 1.048 221 K CA 1.059 57.487 56.287 0.234 0.000 0.987 221 K CB 0.036 32.582 32.500 0.076 0.000 0.800 221 K HN 0.811 nan 8.250 nan 0.000 0.486 222 S N 0.253 116.085 115.700 0.220 0.000 2.624 222 S HA 0.157 4.628 4.470 0.001 0.000 0.263 222 S C 0.255 175.026 174.600 0.285 0.000 1.287 222 S CA -0.529 57.789 58.200 0.197 0.000 0.990 222 S CB 1.094 64.395 63.200 0.169 0.000 0.950 222 S HN 0.302 nan 8.310 nan 0.000 0.561 223 T N -1.764 112.911 114.554 0.202 0.000 2.944 223 T HA 0.513 4.863 4.350 0.001 0.000 0.284 223 T C -0.246 174.452 174.700 -0.003 0.000 1.010 223 T CA -0.958 61.275 62.100 0.222 0.000 1.025 223 T CB 0.374 69.323 68.868 0.133 0.000 1.079 223 T HN 0.579 nan 8.240 nan 0.000 0.516 224 F N 1.679 121.377 119.950 -0.420 0.000 2.549 224 F HA 0.302 4.829 4.527 0.001 0.000 0.400 224 F C 1.588 177.107 175.800 -0.468 0.000 1.011 224 F CA 1.317 58.759 58.000 -0.930 0.000 1.148 224 F CB -0.491 38.083 39.000 -0.711 0.000 0.993 224 F HN 1.152 nan 8.300 nan 0.000 0.540 225 G N 3.073 111.322 108.800 -0.918 0.000 2.168 225 G HA2 -0.412 3.548 3.960 0.001 0.000 0.263 225 G HA3 -0.412 3.548 3.960 0.001 0.000 0.263 225 G C 1.112 175.772 174.900 -0.399 0.000 0.977 225 G CA 0.770 45.429 45.100 -0.734 0.000 0.659 225 G HN 1.094 nan 8.290 nan 0.000 0.533 226 S N -0.088 115.448 115.700 -0.273 0.000 2.423 226 S HA 0.007 4.477 4.470 0.001 0.000 0.231 226 S C 1.410 175.910 174.600 -0.166 0.000 1.014 226 S CA 1.245 59.347 58.200 -0.164 0.000 0.965 226 S CB -0.243 62.914 63.200 -0.070 0.000 0.785 226 S HN 1.080 nan 8.310 nan 0.000 0.495 227 R N -0.304 120.086 120.500 -0.184 0.000 3.422 227 R HA -0.102 4.239 4.340 0.001 0.000 0.267 227 R C -1.325 174.894 176.300 -0.134 0.000 1.074 227 R CA 0.516 56.498 56.100 -0.197 0.000 0.718 227 R CB -2.387 27.733 30.300 -0.300 0.000 1.157 227 R HN 0.380 nan 8.270 nan 0.000 0.440 228 V N 0.636 120.511 119.914 -0.065 0.000 2.487 228 V HA 0.168 4.288 4.120 0.001 0.000 0.298 228 V C -0.016 176.100 176.094 0.036 0.000 1.028 228 V CA -0.721 61.562 62.300 -0.028 0.000 0.860 228 V CB 2.036 33.853 31.823 -0.009 0.000 0.991 228 V HN 0.061 nan 8.190 nan 0.000 0.427 229 D N 5.330 125.743 120.400 0.021 0.000 2.468 229 D HA 0.309 4.950 4.640 0.001 0.000 0.218 229 D C -0.236 176.156 176.300 0.154 0.000 1.155 229 D CA -0.231 53.833 54.000 0.107 0.000 0.924 229 D CB 0.182 40.977 40.800 -0.008 0.000 1.029 229 D HN 0.305 nan 8.370 nan 0.000 0.515 230 R N 3.293 123.943 120.500 0.251 0.000 2.539 230 R HA 0.225 4.566 4.340 0.001 0.000 0.295 230 R C -0.120 176.385 176.300 0.343 0.000 1.138 230 R CA -0.581 55.639 56.100 0.199 0.000 0.936 230 R CB 0.942 31.305 30.300 0.105 0.000 1.182 230 R HN 0.567 nan 8.270 nan 0.000 0.459 231 H N 0.770 119.917 119.070 0.129 0.000 2.548 231 H HA 0.365 4.921 4.556 0.001 0.000 0.366 231 H C -0.036 175.374 175.328 0.138 0.000 1.433 231 H CA -0.334 55.806 56.048 0.154 0.000 1.443 231 H CB 1.177 31.028 29.762 0.148 0.000 1.594 231 H HN 0.369 nan 8.280 nan 0.000 0.608 232 H N -1.060 118.138 119.070 0.214 0.000 3.037 232 H HA 0.145 4.702 4.556 0.001 0.000 0.336 232 H C -0.980 174.379 175.328 0.051 0.000 1.323 232 H CA -0.795 55.317 56.048 0.107 0.000 1.159 232 H CB 1.533 31.338 29.762 0.072 0.000 1.882 232 H HN 0.585 nan 8.280 nan 0.000 0.535 233 S N 1.885 117.801 115.700 0.359 0.000 2.573 233 S HA 0.173 4.644 4.470 0.001 0.000 0.277 233 S C 0.486 174.970 174.600 -0.192 0.000 1.346 233 S CA -0.594 57.634 58.200 0.048 0.000 1.034 233 S CB 0.095 63.312 63.200 0.028 0.000 0.879 233 S HN 0.324 nan 8.310 nan 0.000 0.528 234 L N 2.499 123.530 121.223 -0.320 0.000 2.615 234 L HA 0.184 4.524 4.340 0.001 0.000 0.271 234 L C 1.575 178.161 176.870 -0.474 0.000 1.183 234 L CA 0.463 54.952 54.840 -0.585 0.000 0.933 234 L CB -0.977 40.636 42.059 -0.744 0.000 1.199 234 L HN 1.105 nan 8.230 nan 0.000 0.487 235 G N 2.061 110.674 108.800 -0.311 0.000 2.199 235 G HA2 -0.226 3.735 3.960 0.001 0.000 0.254 235 G HA3 -0.226 3.735 3.960 0.001 0.000 0.254 235 G C 0.749 175.515 174.900 -0.224 0.000 0.982 235 G CA 0.037 45.014 45.100 -0.205 0.000 0.632 235 G HN 0.652 nan 8.290 nan 0.000 0.529 236 E N 0.501 120.492 120.200 -0.348 0.000 2.476 236 E HA 0.278 4.629 4.350 0.001 0.000 0.199 236 E C 1.455 177.730 176.600 -0.542 0.000 1.021 236 E CA 0.707 56.815 56.400 -0.486 0.000 0.907 236 E CB 0.859 30.117 29.700 -0.736 0.000 0.974 236 E HN 0.616 nan 8.360 nan 0.000 0.489 237 G N 0.530 109.138 108.800 -0.320 0.000 2.820 237 G HA2 0.136 4.096 3.960 0.001 0.000 0.291 237 G HA3 0.136 4.096 3.960 0.001 0.000 0.291 237 G C 0.584 175.466 174.900 -0.029 0.000 1.323 237 G CA -0.516 44.535 45.100 -0.082 0.000 1.055 237 G HN -0.107 nan 8.290 nan 0.000 0.520 238 N N -0.606 118.108 118.700 0.024 0.000 2.443 238 N HA -0.070 4.671 4.740 0.001 0.000 0.184 238 N C 1.980 177.347 175.510 -0.240 0.000 1.037 238 N CA 0.589 53.645 53.050 0.011 0.000 0.896 238 N CB 0.220 38.852 38.487 0.242 0.000 0.959 238 N HN 0.437 nan 8.380 nan 0.000 0.442 239 I N 0.048 120.360 120.570 -0.429 0.000 2.339 239 I HA 0.019 4.189 4.170 0.001 0.000 0.245 239 I C 1.229 177.233 176.117 -0.188 0.000 1.096 239 I CA 0.545 61.510 61.300 -0.558 0.000 1.408 239 I CB -0.344 37.347 38.000 -0.515 0.000 1.092 239 I HN 0.117 nan 8.210 nan 0.000 0.423 240 G N 0.905 109.700 108.800 -0.009 0.000 2.707 240 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 240 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 240 G C 0.499 175.552 174.900 0.255 0.000 1.315 240 G CA 0.033 45.180 45.100 0.078 0.000 0.832 240 G HN 0.497 nan 8.290 nan 0.000 0.573 241 H N -0.194 118.987 119.070 0.185 0.000 2.470 241 H HA 0.024 4.580 4.556 0.001 0.000 0.289 241 H C 1.738 177.334 175.328 0.447 0.000 1.033 241 H CA 1.674 57.943 56.048 0.367 0.000 1.331 241 H CB -0.137 29.726 29.762 0.168 0.000 1.414 241 H HN 0.474 nan 8.280 nan 0.000 0.545 242 D N 2.002 122.075 120.400 -0.544 0.000 2.126 242 D HA -0.174 4.466 4.640 0.001 0.000 0.190 242 D C 2.387 178.664 176.300 -0.039 0.000 1.001 242 D CA 2.118 55.917 54.000 -0.336 0.000 0.841 242 D CB -0.487 40.143 40.800 -0.284 0.000 0.949 242 D HN 0.544 nan 8.370 nan 0.000 0.446 243 A N 0.154 122.896 122.820 -0.130 0.000 1.883 243 A HA -0.191 4.129 4.320 0.001 0.000 0.217 243 A C 2.164 179.649 177.584 -0.165 0.000 1.186 243 A CA 1.369 53.271 52.037 -0.225 0.000 0.624 243 A CB -1.104 17.581 19.000 -0.525 0.000 0.822 243 A HN 0.233 nan 8.150 nan 0.000 0.444 244 F N -0.591 119.466 119.950 0.179 0.000 2.234 244 F HA -0.044 4.483 4.527 0.000 0.000 0.299 244 F C 2.416 178.291 175.800 0.124 0.000 1.087 244 F CA 1.455 59.577 58.000 0.202 0.000 1.340 244 F CB -0.272 38.953 39.000 0.374 0.000 1.031 244 F HN 0.185 nan 8.300 nan 0.000 0.500 245 R N -0.411 120.268 120.500 0.299 0.000 2.062 245 R HA -0.201 4.140 4.340 0.001 0.000 0.229 245 R C 2.206 178.528 176.300 0.036 0.000 1.128 245 R CA 1.611 57.753 56.100 0.071 0.000 0.960 245 R CB -0.835 29.547 30.300 0.137 0.000 0.855 245 R HN 0.369 nan 8.270 nan 0.000 0.432 246 W N 1.459 122.717 121.300 -0.069 0.000 2.302 246 W HA -0.245 4.415 4.660 0.000 0.000 0.320 246 W C 1.676 178.106 176.519 -0.149 0.000 1.241 246 W CA 2.107 59.401 57.345 -0.086 0.000 1.264 246 W CB -0.387 29.029 29.460 -0.074 0.000 1.154 246 W HN 0.085 nan 8.180 nan 0.000 0.483 247 I N 0.120 120.655 120.570 -0.060 0.000 2.163 247 I HA -0.403 3.768 4.170 0.001 0.000 0.243 247 I C 2.374 178.215 176.117 -0.461 0.000 1.085 247 I CA 1.454 62.442 61.300 -0.520 0.000 1.347 247 I CB -0.688 37.014 38.000 -0.496 0.000 1.044 247 I HN 0.026 nan 8.210 nan 0.000 0.408 248 M N -0.274 119.174 119.600 -0.253 0.000 2.346 248 M HA -0.209 4.271 4.480 0.001 0.000 0.263 248 M C 1.830 177.999 176.300 -0.218 0.000 1.064 248 M CA 1.635 56.812 55.300 -0.205 0.000 1.083 248 M CB -1.058 31.431 32.600 -0.185 0.000 1.399 248 M HN 0.358 nan 8.290 nan 0.000 0.435 249 Q N -0.766 118.868 119.800 -0.276 0.000 2.319 249 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 249 Q C -0.072 175.735 176.000 -0.321 0.000 0.896 249 Q CA -0.132 55.513 55.803 -0.263 0.000 0.942 249 Q CB 0.641 29.240 28.738 -0.232 0.000 1.083 249 Q HN 0.264 nan 8.270 nan 0.000 0.510 250 D N 1.037 121.209 120.400 -0.379 0.000 2.329 250 D HA -0.001 4.640 4.640 0.001 0.000 0.232 250 D C -0.158 176.071 176.300 -0.119 0.000 1.088 250 D CA -0.254 53.544 54.000 -0.335 0.000 0.835 250 D CB 1.300 41.794 40.800 -0.509 0.000 1.078 250 D HN 0.131 nan 8.370 nan 0.000 0.495 251 D N 2.583 122.875 120.400 -0.180 0.000 2.378 251 D HA -0.101 4.539 4.640 0.001 0.000 0.227 251 D C 1.270 177.440 176.300 -0.216 0.000 1.012 251 D CA 0.415 54.319 54.000 -0.159 0.000 0.905 251 D CB -0.074 40.632 40.800 -0.157 0.000 0.895 251 D HN 0.267 nan 8.370 nan 0.000 0.532 252 R N -0.724 119.554 120.500 -0.371 0.000 2.307 252 R HA 0.091 4.431 4.340 0.001 0.000 0.199 252 R C 0.220 176.181 176.300 -0.566 0.000 1.000 252 R CA 0.412 56.131 56.100 -0.636 0.000 1.023 252 R CB -0.090 29.465 30.300 -1.241 0.000 0.908 252 R HN 0.267 nan 8.270 nan 0.000 0.473 253 F N 0.107 119.982 119.950 -0.125 0.000 2.850 253 F HA 0.248 4.776 4.527 0.001 0.000 0.306 253 F C -0.283 175.450 175.800 -0.113 0.000 1.162 253 F CA -0.827 57.128 58.000 -0.075 0.000 1.327 253 F CB 0.255 39.182 39.000 -0.122 0.000 0.953 253 F HN -0.226 nan 8.300 nan 0.000 0.507 254 D N -0.554 119.828 120.400 -0.029 0.000 2.277 254 D HA 0.520 5.161 4.640 0.001 0.000 0.250 254 D C 1.057 177.273 176.300 -0.140 0.000 1.032 254 D CA 0.352 54.278 54.000 -0.123 0.000 0.947 254 D CB 1.381 42.096 40.800 -0.143 0.000 1.159 254 D HN 0.232 nan 8.370 nan 0.000 0.460 255 G N 0.376 108.989 108.800 -0.312 0.000 2.179 255 G HA2 -0.207 3.753 3.960 0.001 0.000 0.257 255 G HA3 -0.207 3.753 3.960 0.001 0.000 0.257 255 G C 0.167 175.110 174.900 0.073 0.000 1.010 255 G CA 0.813 45.800 45.100 -0.189 0.000 0.736 255 G HN 0.598 nan 8.290 nan 0.000 0.513 256 I N -4.012 116.593 120.570 0.058 0.000 2.894 256 I HA 0.725 4.895 4.170 0.001 0.000 0.302 256 I C -2.925 173.351 176.117 0.264 0.000 1.188 256 I CA -3.469 57.951 61.300 0.199 0.000 1.014 256 I CB 2.249 40.323 38.000 0.123 0.000 1.242 256 I HN -0.169 nan 8.210 nan 0.000 0.430 257 P HA 0.309 nan 4.420 nan 0.000 0.276 257 P C -0.971 176.418 177.300 0.149 0.000 1.264 257 P CA 0.141 63.350 63.100 0.183 0.000 0.769 257 P CB 0.437 32.189 31.700 0.087 0.000 0.840 258 L N 5.313 126.620 121.223 0.141 0.000 2.272 258 L HA 0.399 4.740 4.340 0.001 0.000 0.284 258 L C 0.034 176.953 176.870 0.081 0.000 1.045 258 L CA -0.613 54.295 54.840 0.114 0.000 0.842 258 L CB 0.427 42.537 42.059 0.086 0.000 1.224 258 L HN 0.185 nan 8.230 nan 0.000 0.430 259 I N 4.329 124.955 120.570 0.095 0.000 2.359 259 I HA 0.354 4.524 4.170 0.001 0.000 0.294 259 I C 0.207 176.269 176.117 -0.092 0.000 0.987 259 I CA -0.593 60.697 61.300 -0.016 0.000 1.225 259 I CB 1.734 39.721 38.000 -0.021 0.000 1.366 259 I HN 0.451 nan 8.210 nan 0.000 0.466 260 L N 6.083 127.161 121.223 -0.242 0.000 2.326 260 L HA 0.310 4.651 4.340 0.001 0.000 0.278 260 L C 0.701 177.361 176.870 -0.350 0.000 1.092 260 L CA -0.023 54.636 54.840 -0.302 0.000 0.810 260 L CB 0.662 42.426 42.059 -0.492 0.000 1.153 260 L HN 0.598 nan 8.230 nan 0.000 0.439 261 Q N 1.015 120.767 119.800 -0.080 0.000 2.063 261 Q HA 0.118 4.458 4.340 0.001 0.000 0.245 261 Q C -0.175 176.051 176.000 0.376 0.000 0.828 261 Q CA -0.296 55.587 55.803 0.133 0.000 1.089 261 Q CB 1.044 29.879 28.738 0.162 0.000 1.232 261 Q HN 0.807 nan 8.270 nan 0.000 0.445 262 T N -1.803 112.964 114.554 0.355 0.000 2.932 262 T HA 0.120 4.471 4.350 0.001 0.000 0.312 262 T C 1.551 176.496 174.700 0.409 0.000 1.071 262 T CA -0.402 61.924 62.100 0.377 0.000 1.128 262 T CB 0.659 69.707 68.868 0.299 0.000 0.984 262 T HN 0.405 nan 8.240 nan 0.000 0.549 263 I N -1.220 119.500 120.570 0.250 0.000 2.530 263 I HA -0.028 4.142 4.170 0.001 0.000 0.257 263 I C 0.754 176.877 176.117 0.009 0.000 1.179 263 I CA 1.008 62.375 61.300 0.113 0.000 1.440 263 I CB -0.483 37.538 38.000 0.034 0.000 1.087 263 I HN 0.460 nan 8.210 nan 0.000 0.440 264 N N 1.623 120.317 118.700 -0.010 0.000 2.626 264 N HA 0.324 5.065 4.740 0.001 0.000 0.242 264 N C -2.041 173.181 175.510 -0.480 0.000 1.005 264 N CA -2.584 50.362 53.050 -0.174 0.000 0.905 264 N CB 1.420 39.854 38.487 -0.089 0.000 1.128 264 N HN -0.153 nan 8.380 nan 0.000 0.512 265 P HA -0.051 nan 4.420 nan 0.000 0.218 265 P C 0.248 176.993 177.300 -0.925 0.000 1.148 265 P CA 1.044 63.026 63.100 -1.864 0.000 0.822 265 P CB 0.390 31.199 31.700 -1.485 0.000 0.784 266 D N -0.520 119.595 120.400 -0.475 0.000 2.265 266 D HA -0.130 4.510 4.640 0.001 0.000 0.208 266 D C 1.412 177.634 176.300 -0.130 0.000 0.977 266 D CA 0.901 54.761 54.000 -0.234 0.000 0.871 266 D CB -0.548 40.157 40.800 -0.159 0.000 0.925 266 D HN 0.359 nan 8.370 nan 0.000 0.485 267 I N -3.736 116.760 120.570 -0.123 0.000 3.889 267 I HA 0.209 4.379 4.170 0.001 0.000 0.332 267 I C 0.659 176.875 176.117 0.165 0.000 1.493 267 I CA -0.517 60.788 61.300 0.009 0.000 1.158 267 I CB 0.041 38.040 38.000 -0.001 0.000 1.117 267 I HN -0.142 nan 8.210 nan 0.000 0.411 268 W N 2.163 123.465 121.300 0.004 0.000 2.402 268 W HA 0.050 4.710 4.660 0.000 0.000 0.286 268 W C 2.586 179.121 176.519 0.027 0.000 1.221 268 W CA 1.171 58.525 57.345 0.016 0.000 1.257 268 W CB -0.723 28.749 29.460 0.019 0.000 1.120 268 W HN 0.375 nan 8.180 nan 0.000 0.551 269 A N 0.355 123.323 122.820 0.247 0.000 1.902 269 A HA -0.208 4.113 4.320 0.001 0.000 0.217 269 A C 1.845 179.509 177.584 0.134 0.000 1.181 269 A CA 1.975 54.104 52.037 0.154 0.000 0.623 269 A CB -0.661 18.402 19.000 0.105 0.000 0.818 269 A HN 0.284 nan 8.150 nan 0.000 0.443 270 E N -0.101 120.174 120.200 0.124 0.000 2.072 270 E HA -0.139 4.212 4.350 0.001 0.000 0.191 270 E C 1.996 178.693 176.600 0.161 0.000 0.985 270 E CA 1.345 57.814 56.400 0.116 0.000 0.801 270 E CB -0.162 29.581 29.700 0.072 0.000 0.750 270 E HN 0.731 nan 8.360 nan 0.000 0.452 271 E N 0.363 120.659 120.200 0.161 0.000 2.077 271 E HA -0.160 4.190 4.350 0.001 0.000 0.193 271 E C 2.099 178.831 176.600 0.221 0.000 0.989 271 E CA 0.815 57.322 56.400 0.177 0.000 0.800 271 E CB -0.087 29.693 29.700 0.134 0.000 0.746 271 E HN 0.264 nan 8.360 nan 0.000 0.452 272 I N 1.009 121.674 120.570 0.158 0.000 2.226 272 I HA -0.283 3.887 4.170 0.001 0.000 0.245 272 I C 2.520 178.710 176.117 0.123 0.000 1.100 272 I CA 0.954 62.325 61.300 0.118 0.000 1.374 272 I CB -0.268 37.785 38.000 0.090 0.000 1.057 272 I HN 0.096 nan 8.210 nan 0.000 0.413 273 A N 0.082 122.983 122.820 0.135 0.000 1.877 273 A HA -0.275 4.045 4.320 0.001 0.000 0.216 273 A C 2.100 179.757 177.584 0.122 0.000 1.186 273 A CA 1.525 53.628 52.037 0.109 0.000 0.620 273 A CB -1.235 17.829 19.000 0.106 0.000 0.822 273 A HN 0.655 nan 8.150 nan 0.000 0.443 274 W N 0.710 122.019 121.300 0.015 0.000 2.335 274 W HA -0.191 4.469 4.660 0.000 0.000 0.311 274 W C 1.757 178.288 176.519 0.021 0.000 1.213 274 W CA 2.000 59.352 57.345 0.012 0.000 1.274 274 W CB -0.383 29.079 29.460 0.003 0.000 1.148 274 W HN 0.259 nan 8.180 nan 0.000 0.498 275 L N 0.716 121.975 121.223 0.060 0.000 2.012 275 L HA -0.275 4.065 4.340 0.001 0.000 0.210 275 L C 2.597 179.334 176.870 -0.221 0.000 1.073 275 L CA 1.991 56.741 54.840 -0.150 0.000 0.748 275 L CB -0.873 41.239 42.059 0.087 0.000 0.891 275 L HN -0.048 nan 8.230 nan 0.000 0.431 276 K N -0.063 120.275 120.400 -0.104 0.000 2.063 276 K HA -0.154 4.166 4.320 0.001 0.000 0.208 276 K C 2.089 178.599 176.600 -0.150 0.000 1.048 276 K CA 1.403 57.634 56.287 -0.094 0.000 0.928 276 K CB -0.342 32.139 32.500 -0.031 0.000 0.713 276 K HN 0.288 nan 8.250 nan 0.000 0.442 277 A N 1.272 123.982 122.820 -0.183 0.000 2.178 277 A HA -0.161 4.159 4.320 0.001 0.000 0.218 277 A C 1.740 179.159 177.584 -0.274 0.000 1.157 277 A CA 1.201 53.121 52.037 -0.195 0.000 0.689 277 A CB -0.198 18.701 19.000 -0.168 0.000 0.787 277 A HN 0.217 nan 8.150 nan 0.000 0.465 278 Q N 0.063 119.627 119.800 -0.393 0.000 2.432 278 Q HA 0.039 4.379 4.340 0.001 0.000 0.205 278 Q C 0.773 176.636 176.000 -0.229 0.000 0.945 278 Q CA 0.391 55.965 55.803 -0.381 0.000 0.924 278 Q CB -0.141 28.261 28.738 -0.559 0.000 1.016 278 Q HN 0.799 nan 8.270 nan 0.000 0.503 279 Q N 0.000 119.687 119.800 -0.188 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 279 Q CA 0.000 55.716 55.803 -0.144 0.000 1.022 279 Q CB 0.000 28.665 28.738 -0.121 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481