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 2v2g_1_B DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 I N 1.173 121.751 120.570 0.014 0.000 2.498 3 I HA 0.647 4.818 4.170 0.002 0.000 0.290 3 I C 0.498 176.671 176.117 0.094 0.000 1.032 3 I CA -0.608 60.692 61.300 -0.001 0.000 1.073 3 I CB 2.094 40.029 38.000 -0.109 0.000 1.251 3 I HN 0.817 nan 8.210 nan 0.000 0.426 4 T N 5.089 119.689 114.554 0.075 0.000 2.934 4 T HA 0.511 4.862 4.350 0.002 0.000 0.283 4 T C 0.185 174.954 174.700 0.115 0.000 1.005 4 T CA -0.862 61.292 62.100 0.091 0.000 1.041 4 T CB 1.204 70.108 68.868 0.060 0.000 1.042 4 T HN 0.473 nan 8.240 nan 0.000 0.505 5 L N 1.715 123.007 121.223 0.115 0.000 2.514 5 L HA 0.359 4.700 4.340 0.002 0.000 0.280 5 L C 1.831 178.759 176.870 0.097 0.000 1.223 5 L CA 0.865 55.778 54.840 0.122 0.000 0.864 5 L CB -0.257 41.864 42.059 0.104 0.000 1.118 5 L HN 1.232 nan 8.230 nan 0.000 0.494 6 G N 1.485 110.348 108.800 0.104 0.000 2.179 6 G HA2 -0.248 3.714 3.960 0.002 0.000 0.260 6 G HA3 -0.248 3.714 3.960 0.002 0.000 0.260 6 G C 0.276 175.222 174.900 0.077 0.000 0.977 6 G CA -0.076 45.072 45.100 0.079 0.000 0.641 6 G HN 0.668 nan 8.290 nan 0.000 0.533 7 E N 0.185 120.441 120.200 0.092 0.000 2.373 7 E HA 0.366 4.718 4.350 0.002 0.000 0.267 7 E C 0.694 177.366 176.600 0.121 0.000 1.032 7 E CA -0.395 56.054 56.400 0.082 0.000 0.889 7 E CB 1.413 31.149 29.700 0.060 0.000 0.984 7 E HN 0.126 nan 8.360 nan 0.000 0.425 8 V N 4.492 124.472 119.914 0.110 0.000 2.540 8 V HA -0.089 4.033 4.120 0.002 0.000 0.297 8 V C 0.245 176.478 176.094 0.231 0.000 1.024 8 V CA 0.376 62.774 62.300 0.163 0.000 1.105 8 V CB -0.396 31.517 31.823 0.149 0.000 0.938 8 V HN 0.488 nan 8.190 nan 0.000 0.482 9 F N 8.453 128.508 119.950 0.175 0.000 2.518 9 F HA 0.303 4.831 4.527 0.002 0.000 0.359 9 F C -1.381 174.609 175.800 0.317 0.000 1.118 9 F CA -1.891 56.235 58.000 0.210 0.000 1.287 9 F CB 0.700 39.863 39.000 0.270 0.000 1.132 9 F HN 0.374 nan 8.300 nan 0.000 0.587 10 P HA -0.097 nan 4.420 nan 0.000 0.264 10 P C -0.839 176.593 177.300 0.219 0.000 1.193 10 P CA 0.032 63.172 63.100 0.066 0.000 0.763 10 P CB 0.434 32.094 31.700 -0.067 0.000 0.810 11 N N 3.497 122.130 118.700 -0.112 0.000 3.245 11 N HA 0.087 4.828 4.740 0.002 0.000 0.296 11 N C -0.505 174.939 175.510 -0.110 0.000 1.254 11 N CA -0.526 52.301 53.050 -0.371 0.000 1.190 11 N CB -1.193 36.806 38.487 -0.814 0.000 1.460 11 N HN 0.219 nan 8.380 nan 0.000 0.538 12 F N -0.424 119.558 119.950 0.052 0.000 2.410 12 F HA 0.496 5.025 4.527 0.002 0.000 0.334 12 F C 0.319 176.152 175.800 0.055 0.000 1.134 12 F CA -0.958 57.048 58.000 0.011 0.000 1.227 12 F CB 0.621 39.592 39.000 -0.048 0.000 1.194 12 F HN 0.039 nan 8.300 nan 0.000 0.571 13 E N 1.560 121.915 120.200 0.257 0.000 2.156 13 E HA 0.673 5.025 4.350 0.002 0.000 0.279 13 E C -0.870 175.879 176.600 0.249 0.000 0.965 13 E CA -0.931 55.579 56.400 0.182 0.000 0.789 13 E CB 1.665 31.422 29.700 0.095 0.000 1.098 13 E HN 0.894 nan 8.360 nan 0.000 0.397 14 A N 3.246 126.209 122.820 0.238 0.000 2.587 14 A HA 0.367 4.688 4.320 0.002 0.000 0.293 14 A C -1.186 176.463 177.584 0.109 0.000 1.087 14 A CA -0.834 51.309 52.037 0.176 0.000 0.692 14 A CB 1.662 20.805 19.000 0.238 0.000 1.291 14 A HN 0.574 nan 8.150 nan 0.000 0.407 15 D N 0.439 120.879 120.400 0.067 0.000 2.312 15 D HA 0.634 5.275 4.640 0.002 0.000 0.248 15 D C 0.133 176.471 176.300 0.064 0.000 1.086 15 D CA 1.005 55.038 54.000 0.054 0.000 0.948 15 D CB 1.539 42.358 40.800 0.032 0.000 1.162 15 D HN 0.827 nan 8.370 nan 0.000 0.446 16 S N -1.249 114.490 115.700 0.065 0.000 2.643 16 S HA 0.199 4.670 4.470 0.002 0.000 0.270 16 S C 0.795 175.448 174.600 0.089 0.000 1.166 16 S CA -0.186 58.062 58.200 0.080 0.000 0.815 16 S CB 0.968 64.180 63.200 0.022 0.000 1.139 16 S HN 0.377 nan 8.310 nan 0.000 0.472 17 T N -0.673 113.944 114.554 0.106 0.000 3.051 17 T HA 0.009 4.361 4.350 0.002 0.000 0.269 17 T C 1.516 176.250 174.700 0.057 0.000 1.127 17 T CA 1.258 63.410 62.100 0.086 0.000 1.107 17 T CB -1.094 67.818 68.868 0.074 0.000 0.898 17 T HN 0.963 nan 8.240 nan 0.000 0.517 18 I N -2.117 118.486 120.570 0.055 0.000 3.904 18 I HA 0.640 4.811 4.170 0.002 0.000 0.333 18 I C 0.922 177.079 176.117 0.067 0.000 1.361 18 I CA -0.391 60.949 61.300 0.067 0.000 1.116 18 I CB -0.534 37.525 38.000 0.099 0.000 1.028 18 I HN 0.381 nan 8.210 nan 0.000 0.398 19 G N 1.834 110.668 108.800 0.058 0.000 2.582 19 G HA2 -0.165 3.796 3.960 0.002 0.000 0.222 19 G HA3 -0.165 3.796 3.960 0.002 0.000 0.222 19 G C -0.760 174.174 174.900 0.057 0.000 1.311 19 G CA -0.764 44.369 45.100 0.055 0.000 0.915 19 G HN 0.372 nan 8.290 nan 0.000 0.528 20 K N 0.057 120.491 120.400 0.056 0.000 2.401 20 K HA 0.434 4.756 4.320 0.002 0.000 0.278 20 K C 0.123 176.767 176.600 0.074 0.000 1.018 20 K CA 0.360 56.684 56.287 0.061 0.000 0.981 20 K CB 0.572 33.104 32.500 0.053 0.000 0.933 20 K HN 0.910 nan 8.250 nan 0.000 0.477 21 L N -0.556 120.716 121.223 0.081 0.000 2.434 21 L HA 0.564 4.906 4.340 0.002 0.000 0.260 21 L C -1.022 175.899 176.870 0.085 0.000 0.983 21 L CA -0.793 54.104 54.840 0.095 0.000 0.820 21 L CB 1.704 43.807 42.059 0.074 0.000 1.361 21 L HN 0.400 nan 8.230 nan 0.000 0.410 22 K N 1.349 121.796 120.400 0.079 0.000 2.307 22 K HA 0.344 4.665 4.320 0.002 0.000 0.263 22 K C 0.009 176.628 176.600 0.031 0.000 0.973 22 K CA -0.710 55.594 56.287 0.028 0.000 0.846 22 K CB 1.154 33.669 32.500 0.026 0.000 1.100 22 K HN 0.667 nan 8.250 nan 0.000 0.438 23 F N 4.243 123.994 119.950 -0.331 0.000 2.102 23 F HA -0.176 4.352 4.527 0.002 0.000 0.298 23 F C 1.598 177.460 175.800 0.104 0.000 1.105 23 F CA 1.886 59.691 58.000 -0.325 0.000 1.239 23 F CB -0.039 38.381 39.000 -0.966 0.000 0.991 23 F HN 0.786 nan 8.300 nan 0.000 0.474 24 H N -1.039 117.957 119.070 -0.124 0.000 2.387 24 H HA -0.156 4.401 4.556 0.002 0.000 0.299 24 H C 1.661 176.894 175.328 -0.157 0.000 1.090 24 H CA 0.934 56.881 56.048 -0.168 0.000 1.332 24 H CB -0.036 29.697 29.762 -0.048 0.000 1.386 24 H HN 0.264 nan 8.280 nan 0.000 0.516 25 D N 0.200 120.630 120.400 0.050 0.000 2.117 25 D HA -0.154 4.488 4.640 0.002 0.000 0.198 25 D C 1.919 178.211 176.300 -0.013 0.000 0.982 25 D CA 0.675 54.682 54.000 0.013 0.000 0.828 25 D CB -0.622 40.203 40.800 0.040 0.000 0.967 25 D HN 0.452 nan 8.370 nan 0.000 0.464 26 W N 1.282 122.501 121.300 -0.135 0.000 2.358 26 W HA -0.170 4.491 4.660 0.002 0.000 0.303 26 W C 1.988 178.389 176.519 -0.197 0.000 1.208 26 W CA 0.905 58.171 57.345 -0.131 0.000 1.274 26 W CB -0.359 29.048 29.460 -0.089 0.000 1.138 26 W HN -0.040 nan 8.180 nan 0.000 0.515 27 L N 1.176 122.158 121.223 -0.400 0.000 2.056 27 L HA 0.168 4.509 4.340 0.002 0.000 0.207 27 L C 2.007 178.585 176.870 -0.486 0.000 1.078 27 L CA 2.335 56.792 54.840 -0.637 0.000 0.749 27 L CB -1.422 40.300 42.059 -0.563 0.000 0.901 27 L HN 0.342 nan 8.230 nan 0.000 0.433 28 G N -0.167 108.433 108.800 -0.333 0.000 2.574 28 G HA2 -0.471 3.490 3.960 0.002 0.000 0.282 28 G HA3 -0.471 3.490 3.960 0.002 0.000 0.282 28 G C 0.185 174.951 174.900 -0.224 0.000 1.257 28 G CA 0.421 45.379 45.100 -0.237 0.000 0.956 28 G HN 0.650 nan 8.290 nan 0.000 0.560 29 N N 0.671 119.267 118.700 -0.174 0.000 3.124 29 N HA 0.461 5.202 4.740 0.002 0.000 0.284 29 N C -0.425 175.003 175.510 -0.137 0.000 1.209 29 N CA 1.037 53.998 53.050 -0.149 0.000 1.149 29 N CB 0.045 38.469 38.487 -0.104 0.000 1.434 29 N HN 0.835 nan 8.380 nan 0.000 0.529 30 S N 1.372 116.969 115.700 -0.171 0.000 2.533 30 S HA 0.361 4.832 4.470 0.002 0.000 0.271 30 S C -1.194 173.348 174.600 -0.097 0.000 1.143 30 S CA -0.776 57.368 58.200 -0.094 0.000 0.891 30 S CB 0.249 63.371 63.200 -0.129 0.000 1.105 30 S HN 0.383 nan 8.310 nan 0.000 0.468 31 W N 2.259 123.532 121.300 -0.046 0.000 2.209 31 W HA 0.483 5.144 4.660 0.002 0.000 0.344 31 W C 1.085 177.608 176.519 0.006 0.000 1.285 31 W CA 1.034 58.376 57.345 -0.004 0.000 1.267 31 W CB 0.383 29.865 29.460 0.036 0.000 1.167 31 W HN 0.839 nan 8.180 nan 0.000 0.574 32 G N 0.114 109.091 108.800 0.295 0.000 2.660 32 G HA2 0.641 4.603 3.960 0.002 0.000 0.294 32 G HA3 0.641 4.603 3.960 0.002 0.000 0.294 32 G C -2.231 172.855 174.900 0.310 0.000 1.369 32 G CA -0.871 44.391 45.100 0.271 0.000 0.912 32 G HN 0.287 nan 8.290 nan 0.000 0.479 33 V N 1.398 121.493 119.914 0.303 0.000 2.447 33 V HA 0.433 4.554 4.120 0.002 0.000 0.292 33 V C -0.801 175.495 176.094 0.336 0.000 1.021 33 V CA -0.636 61.826 62.300 0.270 0.000 0.850 33 V CB 1.289 33.202 31.823 0.150 0.000 1.005 33 V HN 0.743 nan 8.190 nan 0.000 0.426 34 L N 7.481 128.911 121.223 0.344 0.000 2.282 34 L HA 0.847 5.188 4.340 0.002 0.000 0.288 34 L C -0.859 176.259 176.870 0.414 0.000 1.033 34 L CA -0.004 55.031 54.840 0.324 0.000 0.807 34 L CB 1.027 43.211 42.059 0.208 0.000 1.209 34 L HN 0.562 nan 8.230 nan 0.000 0.423 35 F N 2.508 122.522 119.950 0.106 0.000 2.569 35 F HA 0.879 5.407 4.527 0.002 0.000 0.312 35 F C -0.435 175.430 175.800 0.109 0.000 1.109 35 F CA -0.801 57.254 58.000 0.092 0.000 0.919 35 F CB 1.005 40.051 39.000 0.077 0.000 1.211 35 F HN 0.569 nan 8.300 nan 0.000 0.446 36 S N 2.057 117.844 115.700 0.145 0.000 2.664 36 S HA 0.807 5.278 4.470 0.002 0.000 0.304 36 S C -1.223 173.484 174.600 0.178 0.000 1.099 36 S CA -0.467 57.760 58.200 0.045 0.000 1.003 36 S CB 1.709 64.932 63.200 0.039 0.000 1.092 36 S HN 1.225 nan 8.310 nan 0.000 0.525 37 H N -1.479 117.618 119.070 0.045 0.000 3.012 37 H HA 0.473 5.031 4.556 0.002 0.000 0.367 37 H C -3.194 172.149 175.328 0.024 0.000 1.211 37 H CA -1.827 54.269 56.048 0.080 0.000 1.139 37 H CB 0.877 30.725 29.762 0.143 0.000 1.838 37 H HN 0.331 nan 8.280 nan 0.000 0.550 38 P HA 0.029 nan 4.420 nan 0.000 0.217 38 P C 0.085 177.330 177.300 -0.092 0.000 1.151 38 P CA 1.071 64.151 63.100 -0.032 0.000 0.828 38 P CB 0.432 32.149 31.700 0.029 0.000 0.788 39 R N -0.987 119.496 120.500 -0.028 0.000 2.579 39 R HA 0.255 4.597 4.340 0.002 0.000 0.260 39 R C -1.473 174.688 176.300 -0.232 0.000 1.103 39 R CA -0.526 55.511 56.100 -0.103 0.000 0.942 39 R CB 0.507 30.766 30.300 -0.069 0.000 1.251 39 R HN -0.271 nan 8.270 nan 0.000 0.450 40 D N 2.991 123.133 120.400 -0.431 0.000 2.362 40 D HA 0.122 4.764 4.640 0.002 0.000 0.238 40 D C 0.143 175.823 176.300 -1.035 0.000 1.212 40 D CA 0.745 53.959 54.000 -1.311 0.000 0.902 40 D CB 0.084 40.300 40.800 -0.974 0.000 1.180 40 D HN 0.524 nan 8.370 nan 0.000 0.445 41 F N -2.020 117.027 119.950 -1.504 0.000 3.091 41 F HA -0.232 4.296 4.527 0.002 0.000 0.288 41 F C 0.667 176.335 175.800 -0.221 0.000 0.907 41 F CA 0.739 58.437 58.000 -0.505 0.000 1.028 41 F CB -2.567 36.304 39.000 -0.215 0.000 1.022 41 F HN 0.254 nan 8.300 nan 0.000 0.665 42 T N -2.906 111.588 114.554 -0.100 0.000 2.893 42 T HA 0.649 5.000 4.350 0.002 0.000 0.291 42 T C -1.403 173.390 174.700 0.156 0.000 1.028 42 T CA -1.670 60.461 62.100 0.051 0.000 0.995 42 T CB 3.316 72.193 68.868 0.015 0.000 1.051 42 T HN -0.189 nan 8.240 nan 0.000 0.470 43 P HA -0.034 nan 4.420 nan 0.000 0.214 43 P C 1.760 179.159 177.300 0.165 0.000 1.162 43 P CA 0.587 63.784 63.100 0.161 0.000 0.874 43 P CB -0.181 31.591 31.700 0.119 0.000 0.784 44 V N 0.847 120.847 119.914 0.144 0.000 2.287 44 V HA -0.237 3.884 4.120 0.002 0.000 0.248 44 V C 2.741 178.948 176.094 0.189 0.000 1.053 44 V CA 2.532 64.922 62.300 0.150 0.000 1.027 44 V CB -1.644 30.261 31.823 0.137 0.000 0.646 44 V HN 0.155 nan 8.190 nan 0.000 0.447 45 S N -0.167 115.661 115.700 0.213 0.000 2.374 45 S HA -0.250 4.221 4.470 0.002 0.000 0.227 45 S C 2.051 176.846 174.600 0.325 0.000 1.037 45 S CA 2.095 60.450 58.200 0.259 0.000 1.024 45 S CB -0.551 62.776 63.200 0.213 0.000 0.861 45 S HN 0.739 nan 8.310 nan 0.000 0.456 46 T N 2.036 116.832 114.554 0.403 0.000 2.684 46 T HA -0.149 4.202 4.350 0.002 0.000 0.267 46 T C 2.410 177.159 174.700 0.082 0.000 1.036 46 T CA 1.897 64.144 62.100 0.246 0.000 1.148 46 T CB -1.033 68.020 68.868 0.307 0.000 0.863 46 T HN 0.788 nan 8.240 nan 0.000 0.436 47 T N 0.875 115.500 114.554 0.119 0.000 2.833 47 T HA -0.109 4.242 4.350 0.002 0.000 0.269 47 T C 1.750 176.497 174.700 0.077 0.000 1.054 47 T CA 1.332 63.482 62.100 0.084 0.000 1.135 47 T CB -0.351 68.577 68.868 0.100 0.000 0.869 47 T HN 0.488 nan 8.240 nan 0.000 0.466 48 E N 0.625 120.901 120.200 0.127 0.000 2.028 48 E HA 0.043 4.394 4.350 0.002 0.000 0.190 48 E C 2.171 178.732 176.600 -0.064 0.000 0.984 48 E CA 0.906 57.396 56.400 0.150 0.000 0.800 48 E CB -0.217 29.680 29.700 0.328 0.000 0.758 48 E HN 0.324 nan 8.360 nan 0.000 0.448 49 L N 0.526 121.750 121.223 0.002 0.000 2.131 49 L HA -0.083 4.258 4.340 0.002 0.000 0.210 49 L C 2.360 179.195 176.870 -0.058 0.000 1.092 49 L CA 1.661 56.497 54.840 -0.007 0.000 0.759 49 L CB -0.751 41.274 42.059 -0.057 0.000 0.903 49 L HN 0.178 nan 8.230 nan 0.000 0.435 50 G N -1.091 107.650 108.800 -0.098 0.000 2.422 50 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 50 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 50 G C 1.793 176.648 174.900 -0.075 0.000 1.146 50 G CA 0.724 45.771 45.100 -0.087 0.000 0.769 50 G HN 0.227 nan 8.290 nan 0.000 0.547 51 R N 0.288 120.730 120.500 -0.097 0.000 2.115 51 R HA 0.038 4.380 4.340 0.002 0.000 0.230 51 R C 2.474 178.652 176.300 -0.203 0.000 1.111 51 R CA 1.232 57.266 56.100 -0.110 0.000 0.976 51 R CB -0.808 29.456 30.300 -0.060 0.000 0.870 51 R HN 0.225 nan 8.270 nan 0.000 0.445 52 V N 0.548 120.237 119.914 -0.374 0.000 2.548 52 V HA -0.167 3.954 4.120 0.002 0.000 0.249 52 V C 2.233 178.300 176.094 -0.045 0.000 1.055 52 V CA 1.648 63.702 62.300 -0.410 0.000 1.065 52 V CB -0.375 30.989 31.823 -0.764 0.000 0.681 52 V HN 0.286 nan 8.190 nan 0.000 0.462 53 I N -0.124 120.479 120.570 0.055 0.000 2.163 53 I HA -0.334 3.837 4.170 0.002 0.000 0.243 53 I C 2.687 178.823 176.117 0.032 0.000 1.085 53 I CA 1.708 63.049 61.300 0.068 0.000 1.347 53 I CB -0.441 37.550 38.000 -0.014 0.000 1.044 53 I HN 0.373 nan 8.210 nan 0.000 0.408 54 Q N 0.397 120.198 119.800 0.001 0.000 2.181 54 Q HA -0.162 4.180 4.340 0.002 0.000 0.205 54 Q C 1.938 177.954 176.000 0.027 0.000 0.980 54 Q CA 1.258 57.064 55.803 0.005 0.000 0.862 54 Q CB -0.099 28.636 28.738 -0.006 0.000 0.905 54 Q HN 0.551 nan 8.270 nan 0.000 0.429 55 L N 0.876 122.131 121.223 0.053 0.000 2.611 55 L HA -0.013 4.328 4.340 0.002 0.000 0.229 55 L C 1.778 178.781 176.870 0.222 0.000 1.137 55 L CA -0.105 54.799 54.840 0.107 0.000 0.901 55 L CB -0.071 42.084 42.059 0.160 0.000 1.098 55 L HN 0.229 nan 8.230 nan 0.000 0.456 56 E N 0.264 120.570 120.200 0.178 0.000 2.150 56 E HA -0.133 4.218 4.350 0.002 0.000 0.193 56 E C 2.111 178.828 176.600 0.195 0.000 0.985 56 E CA 1.321 57.857 56.400 0.227 0.000 0.814 56 E CB -0.608 29.191 29.700 0.164 0.000 0.752 56 E HN 0.215 nan 8.360 nan 0.000 0.466 57 G N 0.796 109.662 108.800 0.109 0.000 2.422 57 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 57 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 57 G C 1.230 176.151 174.900 0.036 0.000 1.146 57 G CA 0.994 46.133 45.100 0.063 0.000 0.769 57 G HN 0.246 nan 8.290 nan 0.000 0.547 58 D N 0.382 120.782 120.400 0.001 0.000 2.144 58 D HA -0.071 4.570 4.640 0.002 0.000 0.200 58 D C 2.120 178.314 176.300 -0.177 0.000 0.978 58 D CA 0.684 54.608 54.000 -0.126 0.000 0.833 58 D CB -0.222 40.440 40.800 -0.230 0.000 0.961 58 D HN 0.373 nan 8.370 nan 0.000 0.470 59 F N 1.433 121.378 119.950 -0.009 0.000 2.163 59 F HA -0.035 4.493 4.527 0.002 0.000 0.297 59 F C 2.498 178.304 175.800 0.011 0.000 1.094 59 F CA 0.742 58.742 58.000 0.001 0.000 1.290 59 F CB -0.171 38.837 39.000 0.014 0.000 1.017 59 F HN -0.193 nan 8.300 nan 0.000 0.483 60 K N 1.469 121.984 120.400 0.192 0.000 2.097 60 K HA -0.211 4.111 4.320 0.002 0.000 0.206 60 K C 2.020 178.657 176.600 0.061 0.000 1.049 60 K CA 1.618 57.975 56.287 0.116 0.000 0.933 60 K CB -0.141 32.416 32.500 0.095 0.000 0.717 60 K HN 0.312 nan 8.250 nan 0.000 0.442 61 K N -0.076 120.341 120.400 0.029 0.000 2.362 61 K HA -0.118 4.204 4.320 0.002 0.000 0.200 61 K C 1.437 178.029 176.600 -0.014 0.000 1.046 61 K CA 1.052 57.339 56.287 -0.000 0.000 0.952 61 K CB 0.007 32.495 32.500 -0.019 0.000 0.753 61 K HN 0.053 nan 8.250 nan 0.000 0.466 62 R N 0.224 120.711 120.500 -0.020 0.000 2.334 62 R HA 0.105 4.446 4.340 0.002 0.000 0.216 62 R C 0.475 176.770 176.300 -0.008 0.000 0.905 62 R CA 0.411 56.481 56.100 -0.050 0.000 1.064 62 R CB 0.518 30.754 30.300 -0.108 0.000 1.046 62 R HN 0.495 nan 8.270 nan 0.000 0.508 63 G N 1.005 109.834 108.800 0.048 0.000 2.176 63 G HA2 -0.242 3.719 3.960 0.002 0.000 0.252 63 G HA3 -0.242 3.719 3.960 0.002 0.000 0.252 63 G C -0.089 174.899 174.900 0.147 0.000 1.024 63 G CA 0.100 45.252 45.100 0.088 0.000 0.755 63 G HN 0.151 nan 8.290 nan 0.000 0.507 64 V N 0.677 120.692 119.914 0.170 0.000 2.347 64 V HA 0.383 4.505 4.120 0.002 0.000 0.280 64 V C 0.635 176.854 176.094 0.207 0.000 1.021 64 V CA -0.768 61.679 62.300 0.245 0.000 0.847 64 V CB 1.539 33.567 31.823 0.342 0.000 0.990 64 V HN 0.329 nan 8.190 nan 0.000 0.444 65 K N 5.246 125.738 120.400 0.154 0.000 2.249 65 K HA 0.593 4.914 4.320 0.002 0.000 0.280 65 K C -0.904 175.867 176.600 0.284 0.000 1.033 65 K CA -0.344 56.031 56.287 0.146 0.000 0.946 65 K CB 1.231 33.665 32.500 -0.110 0.000 1.005 65 K HN 0.480 nan 8.250 nan 0.000 0.469 66 L N 4.111 125.511 121.223 0.295 0.000 2.325 66 L HA 0.600 4.941 4.340 0.002 0.000 0.278 66 L C -0.362 176.727 176.870 0.365 0.000 1.023 66 L CA -0.755 54.207 54.840 0.203 0.000 0.811 66 L CB 1.215 43.225 42.059 -0.082 0.000 1.249 66 L HN 0.595 nan 8.230 nan 0.000 0.431 67 I N 1.941 122.645 120.570 0.223 0.000 2.644 67 I HA 0.654 4.825 4.170 0.002 0.000 0.291 67 I C -0.825 175.096 176.117 -0.326 0.000 1.180 67 I CA -0.255 61.028 61.300 -0.029 0.000 1.040 67 I CB 1.785 39.605 38.000 -0.301 0.000 1.255 67 I HN 0.713 nan 8.210 nan 0.000 0.422 68 A N 7.103 129.620 122.820 -0.505 0.000 2.269 68 A HA 0.935 5.256 4.320 0.002 0.000 0.327 68 A C -1.453 175.892 177.584 -0.399 0.000 1.112 68 A CA -0.628 50.885 52.037 -0.874 0.000 0.865 68 A CB 1.557 20.106 19.000 -0.751 0.000 1.227 68 A HN 0.787 nan 8.150 nan 0.000 0.498 69 L N 0.549 121.577 121.223 -0.326 0.000 2.565 69 L HA 0.608 4.950 4.340 0.002 0.000 0.261 69 L C -0.425 176.274 176.870 -0.285 0.000 0.932 69 L CA 0.042 54.754 54.840 -0.215 0.000 0.878 69 L CB 1.937 43.890 42.059 -0.177 0.000 1.333 69 L HN 1.150 nan 8.230 nan 0.000 0.409 70 S N 1.752 117.313 115.700 -0.232 0.000 2.720 70 S HA 0.422 4.893 4.470 0.002 0.000 0.287 70 S C 0.099 174.639 174.600 -0.099 0.000 1.168 70 S CA -0.585 57.426 58.200 -0.315 0.000 0.832 70 S CB 1.553 64.382 63.200 -0.619 0.000 1.166 70 S HN 0.704 nan 8.310 nan 0.000 0.493 71 C N 1.600 120.829 119.300 -0.118 0.000 2.551 71 C HA 0.323 4.785 4.460 0.002 0.000 0.284 71 C C 0.562 175.503 174.990 -0.080 0.000 1.329 71 C CA -0.444 58.523 59.018 -0.086 0.000 1.683 71 C CB -2.165 25.524 27.740 -0.085 0.000 1.730 71 C HN 0.642 nan 8.230 nan 0.000 0.591 72 D N 2.072 122.428 120.400 -0.074 0.000 2.387 72 D HA 0.146 4.788 4.640 0.002 0.000 0.251 72 D C 0.051 176.154 176.300 -0.329 0.000 1.141 72 D CA 0.168 54.081 54.000 -0.144 0.000 0.987 72 D CB 0.697 41.443 40.800 -0.090 0.000 1.116 72 D HN 0.414 nan 8.370 nan 0.000 0.491 73 N N -1.501 117.016 118.700 -0.304 0.000 2.434 73 N HA 0.022 4.764 4.740 0.002 0.000 0.266 73 N C 0.690 175.916 175.510 -0.472 0.000 1.223 73 N CA -0.573 52.298 53.050 -0.299 0.000 0.972 73 N CB 0.448 38.856 38.487 -0.133 0.000 1.207 73 N HN 0.068 nan 8.380 nan 0.000 0.525 74 V N -0.163 119.599 119.914 -0.252 0.000 2.453 74 V HA -0.139 3.983 4.120 0.002 0.000 0.247 74 V C 2.374 178.460 176.094 -0.014 0.000 1.048 74 V CA 2.119 64.348 62.300 -0.119 0.000 1.049 74 V CB -1.455 30.367 31.823 -0.002 0.000 0.672 74 V HN 0.857 nan 8.190 nan 0.000 0.457 75 A N 0.158 122.972 122.820 -0.009 0.000 1.883 75 A HA -0.293 4.029 4.320 0.002 0.000 0.217 75 A C 2.000 179.650 177.584 0.110 0.000 1.186 75 A CA 2.275 54.342 52.037 0.051 0.000 0.624 75 A CB -0.704 18.321 19.000 0.041 0.000 0.822 75 A HN 0.521 nan 8.150 nan 0.000 0.444 76 D N -0.965 119.492 120.400 0.095 0.000 2.123 76 D HA -0.134 4.507 4.640 0.002 0.000 0.196 76 D C 1.711 178.135 176.300 0.207 0.000 0.992 76 D CA 1.560 55.687 54.000 0.211 0.000 0.833 76 D CB -0.643 40.260 40.800 0.171 0.000 0.954 76 D HN 0.763 nan 8.370 nan 0.000 0.455 77 H N 0.437 119.571 119.070 0.107 0.000 2.319 77 H HA -0.065 4.492 4.556 0.002 0.000 0.299 77 H C 2.096 177.487 175.328 0.104 0.000 1.092 77 H CA 1.051 57.184 56.048 0.143 0.000 1.302 77 H CB 0.252 30.081 29.762 0.112 0.000 1.373 77 H HN 0.082 nan 8.280 nan 0.000 0.497 78 K N 0.496 121.026 120.400 0.216 0.000 2.057 78 K HA -0.164 4.157 4.320 0.002 0.000 0.206 78 K C 2.225 178.898 176.600 0.122 0.000 1.050 78 K CA 1.209 57.571 56.287 0.124 0.000 0.935 78 K CB 0.001 32.559 32.500 0.096 0.000 0.715 78 K HN 0.367 nan 8.250 nan 0.000 0.439 79 E N 0.091 120.407 120.200 0.194 0.000 2.028 79 E HA -0.220 4.131 4.350 0.002 0.000 0.191 79 E C 1.832 178.603 176.600 0.285 0.000 0.988 79 E CA 1.084 57.642 56.400 0.263 0.000 0.799 79 E CB -0.127 29.816 29.700 0.405 0.000 0.755 79 E HN 0.376 nan 8.360 nan 0.000 0.447 80 W N 1.455 122.700 121.300 -0.092 0.000 2.374 80 W HA -0.082 4.579 4.660 0.001 0.000 0.288 80 W C 2.228 178.652 176.519 -0.157 0.000 1.218 80 W CA 1.453 58.571 57.345 -0.377 0.000 1.245 80 W CB -0.456 28.398 29.460 -1.010 0.000 1.126 80 W HN -0.020 nan 8.180 nan 0.000 0.545 81 S N 0.525 116.107 115.700 -0.196 0.000 2.400 81 S HA -0.210 4.261 4.470 0.002 0.000 0.232 81 S C 1.606 176.044 174.600 -0.271 0.000 1.025 81 S CA 1.641 59.634 58.200 -0.344 0.000 0.993 81 S CB -0.296 62.786 63.200 -0.196 0.000 0.808 81 S HN 0.304 nan 8.310 nan 0.000 0.478 82 E N 1.334 121.460 120.200 -0.124 0.000 2.106 82 E HA -0.114 4.237 4.350 0.002 0.000 0.192 82 E C 1.540 178.089 176.600 -0.085 0.000 0.984 82 E CA 0.908 57.264 56.400 -0.073 0.000 0.806 82 E CB -0.456 29.248 29.700 0.006 0.000 0.750 82 E HN 0.480 nan 8.360 nan 0.000 0.458 83 D N 0.392 120.741 120.400 -0.084 0.000 2.144 83 D HA -0.099 4.542 4.640 0.002 0.000 0.200 83 D C 2.130 178.307 176.300 -0.204 0.000 0.978 83 D CA 0.597 54.557 54.000 -0.068 0.000 0.833 83 D CB -0.222 40.635 40.800 0.095 0.000 0.961 83 D HN 0.005 nan 8.370 nan 0.000 0.470 84 V N 0.993 120.637 119.914 -0.450 0.000 2.307 84 V HA -0.232 3.890 4.120 0.002 0.000 0.245 84 V C 2.295 178.230 176.094 -0.266 0.000 1.045 84 V CA 1.538 63.557 62.300 -0.467 0.000 1.024 84 V CB -0.345 31.043 31.823 -0.725 0.000 0.651 84 V HN 0.167 nan 8.190 nan 0.000 0.449 85 K N -0.799 119.461 120.400 -0.235 0.000 2.032 85 K HA -0.241 4.080 4.320 0.002 0.000 0.209 85 K C 2.322 178.862 176.600 -0.100 0.000 1.048 85 K CA 1.795 57.990 56.287 -0.154 0.000 0.927 85 K CB -0.690 31.730 32.500 -0.133 0.000 0.712 85 K HN 0.532 nan 8.250 nan 0.000 0.441 86 C N 1.413 120.663 119.300 -0.083 0.000 2.393 86 C HA -0.145 4.316 4.460 0.002 0.000 0.276 86 C C 2.482 177.448 174.990 -0.039 0.000 1.215 86 C CA 0.726 59.716 59.018 -0.046 0.000 1.743 86 C CB -0.973 26.752 27.740 -0.026 0.000 2.044 86 C HN 0.469 nan 8.230 nan 0.000 0.464 87 L N 1.135 122.330 121.223 -0.048 0.000 2.042 87 L HA -0.144 4.197 4.340 0.002 0.000 0.210 87 L C 2.869 179.718 176.870 -0.034 0.000 1.076 87 L CA 2.426 57.248 54.840 -0.030 0.000 0.749 87 L CB -0.646 41.395 42.059 -0.031 0.000 0.893 87 L HN 0.677 nan 8.230 nan 0.000 0.432 88 S N -0.740 114.926 115.700 -0.057 0.000 2.419 88 S HA -0.114 4.357 4.470 0.002 0.000 0.233 88 S C 1.645 176.225 174.600 -0.032 0.000 1.016 88 S CA 1.009 59.180 58.200 -0.048 0.000 0.974 88 S CB -0.370 62.790 63.200 -0.067 0.000 0.786 88 S HN 0.665 nan 8.310 nan 0.000 0.492 89 G N -0.115 108.666 108.800 -0.031 0.000 2.189 89 G HA2 -0.241 3.720 3.960 0.002 0.000 0.267 89 G HA3 -0.241 3.720 3.960 0.002 0.000 0.267 89 G C 0.062 174.947 174.900 -0.024 0.000 0.975 89 G CA 0.266 45.353 45.100 -0.022 0.000 0.644 89 G HN 0.897 nan 8.290 nan 0.000 0.537 90 V N 2.136 122.030 119.914 -0.033 0.000 2.370 90 V HA 0.435 4.556 4.120 0.002 0.000 0.279 90 V C 0.402 176.473 176.094 -0.040 0.000 1.029 90 V CA -1.069 61.212 62.300 -0.032 0.000 0.870 90 V CB 1.650 33.454 31.823 -0.030 0.000 0.984 90 V HN 0.214 nan 8.190 nan 0.000 0.451 91 K N 3.482 123.864 120.400 -0.031 0.000 2.174 91 K HA 0.745 5.067 4.320 0.002 0.000 0.275 91 K C 0.447 177.027 176.600 -0.035 0.000 1.015 91 K CA 0.175 56.443 56.287 -0.032 0.000 0.933 91 K CB 1.594 34.081 32.500 -0.022 0.000 1.025 91 K HN 1.060 nan 8.250 nan 0.000 0.463 92 G N 2.012 110.787 108.800 -0.041 0.000 2.353 92 G HA2 -0.101 3.860 3.960 0.002 0.000 0.424 92 G HA3 -0.101 3.860 3.960 0.002 0.000 0.424 92 G C -1.545 173.321 174.900 -0.057 0.000 1.320 92 G CA -1.030 44.046 45.100 -0.040 0.000 0.995 92 G HN 0.455 nan 8.290 nan 0.000 0.580 93 D N 0.760 121.130 120.400 -0.051 0.000 2.423 93 D HA 0.303 4.945 4.640 0.002 0.000 0.238 93 D C 1.317 177.552 176.300 -0.109 0.000 1.142 93 D CA 0.085 54.045 54.000 -0.066 0.000 0.884 93 D CB 0.327 41.101 40.800 -0.043 0.000 1.199 93 D HN 0.279 nan 8.370 nan 0.000 0.438 94 M N 2.998 122.505 119.600 -0.155 0.000 2.290 94 M HA -0.017 4.464 4.480 0.002 0.000 0.356 94 M C -1.324 174.826 176.300 -0.251 0.000 1.448 94 M CA -0.864 54.271 55.300 -0.275 0.000 0.993 94 M CB -0.135 32.270 32.600 -0.326 0.000 1.934 94 M HN 0.211 nan 8.290 nan 0.000 0.461 95 P HA 0.067 nan 4.420 nan 0.000 0.255 95 P C -1.151 176.176 177.300 0.045 0.000 1.248 95 P CA 0.614 63.665 63.100 -0.080 0.000 0.807 95 P CB -0.038 31.670 31.700 0.014 0.000 1.150 96 Y N -2.598 117.731 120.300 0.049 0.000 2.562 96 Y HA 0.793 5.344 4.550 0.002 0.000 0.345 96 Y C -3.099 172.823 175.900 0.037 0.000 1.045 96 Y CA -3.772 54.383 58.100 0.091 0.000 1.028 96 Y CB -0.271 38.253 38.460 0.107 0.000 1.297 96 Y HN -0.342 nan 8.280 nan 0.000 0.463 97 P HA 0.450 nan 4.420 nan 0.000 0.276 97 P C -0.897 176.440 177.300 0.062 0.000 1.252 97 P CA -0.280 62.861 63.100 0.068 0.000 0.802 97 P CB 1.244 32.928 31.700 -0.027 0.000 1.035 98 I N 1.143 121.703 120.570 -0.018 0.000 2.447 98 I HA 0.362 4.533 4.170 0.002 0.000 0.287 98 I C 0.177 176.272 176.117 -0.036 0.000 1.023 98 I CA -0.822 60.404 61.300 -0.123 0.000 1.083 98 I CB 1.307 39.099 38.000 -0.347 0.000 1.245 98 I HN 0.130 nan 8.210 nan 0.000 0.434 99 I N 4.928 125.468 120.570 -0.050 0.000 2.575 99 I HA 0.326 4.497 4.170 0.002 0.000 0.285 99 I C 0.718 176.953 176.117 0.197 0.000 1.085 99 I CA -0.104 61.223 61.300 0.044 0.000 1.403 99 I CB 1.201 39.188 38.000 -0.022 0.000 1.409 99 I HN 0.640 nan 8.210 nan 0.000 0.557 100 A N 4.186 127.104 122.820 0.162 0.000 2.260 100 A HA 0.292 4.614 4.320 0.002 0.000 0.312 100 A C -0.264 177.312 177.584 -0.013 0.000 1.321 100 A CA -0.342 51.743 52.037 0.079 0.000 0.928 100 A CB 0.177 19.149 19.000 -0.048 0.000 1.158 100 A HN 0.724 nan 8.150 nan 0.000 0.542 101 D N 2.442 122.813 120.400 -0.048 0.000 3.088 101 D HA 0.201 4.843 4.640 0.002 0.000 0.310 101 D C 0.848 177.097 176.300 -0.084 0.000 1.351 101 D CA -0.068 53.875 54.000 -0.096 0.000 0.921 101 D CB 0.127 40.841 40.800 -0.143 0.000 1.045 101 D HN 0.639 nan 8.370 nan 0.000 0.504 102 E N -0.881 119.277 120.200 -0.071 0.000 2.204 102 E HA -0.134 4.218 4.350 0.002 0.000 0.194 102 E C 1.735 178.300 176.600 -0.059 0.000 0.989 102 E CA 1.303 57.664 56.400 -0.066 0.000 0.824 102 E CB 0.098 29.762 29.700 -0.061 0.000 0.756 102 E HN 0.459 nan 8.360 nan 0.000 0.477 103 T N -1.765 112.753 114.554 -0.060 0.000 3.085 103 T HA 0.030 4.382 4.350 0.002 0.000 0.263 103 T C 0.869 175.532 174.700 -0.062 0.000 1.127 103 T CA 0.165 62.233 62.100 -0.054 0.000 1.103 103 T CB 0.105 68.942 68.868 -0.051 0.000 0.921 103 T HN -0.033 nan 8.240 nan 0.000 0.510 104 R N 0.187 120.641 120.500 -0.076 0.000 3.994 104 R HA -0.139 4.202 4.340 0.002 0.000 0.403 104 R C 1.125 177.368 176.300 -0.095 0.000 1.126 104 R CA 1.115 57.166 56.100 -0.083 0.000 1.143 104 R CB -2.103 28.159 30.300 -0.063 0.000 1.695 104 R HN 0.439 nan 8.270 nan 0.000 0.555 105 E N 0.312 120.451 120.200 -0.102 0.000 2.077 105 E HA -0.099 4.252 4.350 0.002 0.000 0.193 105 E C 1.828 178.331 176.600 -0.161 0.000 0.989 105 E CA 1.550 57.883 56.400 -0.112 0.000 0.800 105 E CB -0.120 29.522 29.700 -0.098 0.000 0.746 105 E HN 0.483 nan 8.360 nan 0.000 0.452 106 L N 0.358 121.446 121.223 -0.224 0.000 2.056 106 L HA -0.114 4.228 4.340 0.002 0.000 0.207 106 L C 2.608 179.345 176.870 -0.221 0.000 1.078 106 L CA 0.975 55.623 54.840 -0.318 0.000 0.749 106 L CB -0.643 41.117 42.059 -0.498 0.000 0.901 106 L HN 0.044 nan 8.230 nan 0.000 0.433 107 A N 0.040 122.766 122.820 -0.157 0.000 1.892 107 A HA -0.199 4.122 4.320 0.002 0.000 0.218 107 A C 2.331 179.871 177.584 -0.073 0.000 1.188 107 A CA 2.340 54.322 52.037 -0.092 0.000 0.631 107 A CB -0.940 18.015 19.000 -0.074 0.000 0.822 107 A HN 0.212 nan 8.150 nan 0.000 0.447 108 V N -0.090 119.774 119.914 -0.084 0.000 2.379 108 V HA -0.198 3.923 4.120 0.002 0.000 0.245 108 V C 2.516 178.560 176.094 -0.083 0.000 1.044 108 V CA 2.240 64.500 62.300 -0.067 0.000 1.036 108 V CB -0.626 31.161 31.823 -0.060 0.000 0.664 108 V HN 0.716 nan 8.190 nan 0.000 0.453 109 K N 0.217 120.542 120.400 -0.126 0.000 2.097 109 K HA -0.105 4.216 4.320 0.002 0.000 0.206 109 K C 1.825 178.316 176.600 -0.182 0.000 1.049 109 K CA 1.527 57.722 56.287 -0.154 0.000 0.933 109 K CB -0.148 32.233 32.500 -0.198 0.000 0.717 109 K HN 0.415 nan 8.250 nan 0.000 0.442 110 L N -0.094 121.008 121.223 -0.202 0.000 2.591 110 L HA 0.177 4.519 4.340 0.002 0.000 0.228 110 L C 0.904 177.790 176.870 0.027 0.000 1.133 110 L CA 0.350 55.066 54.840 -0.207 0.000 0.880 110 L CB 0.026 41.877 42.059 -0.345 0.000 1.033 110 L HN 0.555 nan 8.230 nan 0.000 0.450 111 G N 1.887 110.695 108.800 0.014 0.000 2.198 111 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 111 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 111 G C 0.563 175.524 174.900 0.102 0.000 1.042 111 G CA 0.653 45.789 45.100 0.060 0.000 0.791 111 G HN 0.571 nan 8.290 nan 0.000 0.502 112 M N -1.679 117.979 119.600 0.096 0.000 2.685 112 M HA 0.605 5.086 4.480 0.002 0.000 0.355 112 M C 0.059 176.390 176.300 0.051 0.000 1.197 112 M CA -0.518 54.849 55.300 0.111 0.000 0.947 112 M CB 0.799 33.516 32.600 0.195 0.000 1.346 112 M HN -0.097 nan 8.290 nan 0.000 0.516 113 V N 1.927 121.857 119.914 0.027 0.000 2.572 113 V HA 0.072 4.193 4.120 0.002 0.000 0.291 113 V C 0.024 176.129 176.094 0.018 0.000 1.039 113 V CA 0.026 62.331 62.300 0.009 0.000 1.055 113 V CB 0.765 32.587 31.823 -0.002 0.000 0.969 113 V HN 0.422 nan 8.190 nan 0.000 0.482 114 D N 6.239 126.647 120.400 0.014 0.000 2.414 114 D HA 0.161 4.802 4.640 0.002 0.000 0.242 114 D C -1.057 175.250 176.300 0.013 0.000 1.129 114 D CA -1.017 52.994 54.000 0.019 0.000 0.885 114 D CB 1.274 42.085 40.800 0.018 0.000 1.198 114 D HN 0.337 nan 8.370 nan 0.000 0.437 115 P HA -0.041 nan 4.420 nan 0.000 0.225 115 P C -0.110 177.194 177.300 0.007 0.000 1.156 115 P CA 1.020 64.126 63.100 0.010 0.000 0.787 115 P CB 0.530 32.236 31.700 0.010 0.000 0.802 116 D N -1.324 119.081 120.400 0.009 0.000 2.461 116 D HA 0.049 4.690 4.640 0.002 0.000 0.266 116 D C 0.315 176.619 176.300 0.006 0.000 1.085 116 D CA 0.328 54.332 54.000 0.007 0.000 0.887 116 D CB 0.462 41.268 40.800 0.010 0.000 1.309 116 D HN 0.106 nan 8.370 nan 0.000 0.498 117 E N 1.968 122.172 120.200 0.008 0.000 2.146 117 E HA 0.415 4.766 4.350 0.002 0.000 0.282 117 E C 0.052 176.651 176.600 -0.003 0.000 0.989 117 E CA 0.015 56.418 56.400 0.005 0.000 0.799 117 E CB 1.928 31.634 29.700 0.010 0.000 1.088 117 E HN 0.111 nan 8.360 nan 0.000 0.397 118 R N 0.186 120.683 120.500 -0.005 0.000 2.867 118 R HA 0.406 4.747 4.340 0.002 0.000 0.268 118 R C 0.236 176.529 176.300 -0.012 0.000 1.014 118 R CA -0.779 55.315 56.100 -0.011 0.000 0.946 118 R CB 1.363 31.657 30.300 -0.010 0.000 1.208 118 R HN 0.535 nan 8.270 nan 0.000 0.477 119 T N -1.700 112.844 114.554 -0.016 0.000 2.748 119 T HA -0.028 4.324 4.350 0.002 0.000 0.304 119 T C 1.399 176.091 174.700 -0.013 0.000 1.041 119 T CA -0.013 62.078 62.100 -0.016 0.000 1.033 119 T CB 0.978 69.834 68.868 -0.020 0.000 0.995 119 T HN 0.678 nan 8.240 nan 0.000 0.536 120 S N -0.336 115.356 115.700 -0.012 0.000 2.453 120 S HA -0.095 4.376 4.470 0.002 0.000 0.231 120 S C 1.836 176.429 174.600 -0.011 0.000 1.005 120 S CA 0.915 59.109 58.200 -0.011 0.000 0.949 120 S CB -1.366 61.827 63.200 -0.011 0.000 0.774 120 S HN 1.004 nan 8.310 nan 0.000 0.510 121 T N -2.410 112.136 114.554 -0.013 0.000 3.148 121 T HA 0.487 4.839 4.350 0.002 0.000 0.253 121 T C 1.548 176.240 174.700 -0.014 0.000 1.134 121 T CA 0.474 62.566 62.100 -0.014 0.000 1.051 121 T CB -0.304 68.554 68.868 -0.016 0.000 0.959 121 T HN 1.123 nan 8.240 nan 0.000 0.525 122 G N 1.252 110.044 108.800 -0.013 0.000 2.175 122 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 122 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 122 G C 0.017 174.907 174.900 -0.016 0.000 0.982 122 G CA 0.007 45.099 45.100 -0.013 0.000 0.641 122 G HN 0.563 nan 8.290 nan 0.000 0.527 123 M N 1.313 120.902 119.600 -0.019 0.000 2.274 123 M HA 0.376 4.858 4.480 0.002 0.000 0.344 123 M C -2.020 174.265 176.300 -0.024 0.000 1.161 123 M CA -1.796 53.490 55.300 -0.023 0.000 1.126 123 M CB 0.652 33.236 32.600 -0.027 0.000 1.522 123 M HN -0.104 nan 8.290 nan 0.000 0.461 124 P HA 0.222 nan 4.420 nan 0.000 0.269 124 P C -1.119 176.161 177.300 -0.033 0.000 1.217 124 P CA 0.112 63.197 63.100 -0.026 0.000 0.783 124 P CB 0.469 32.152 31.700 -0.028 0.000 0.898 125 L N -0.085 121.120 121.223 -0.030 0.000 2.327 125 L HA 0.517 4.858 4.340 0.002 0.000 0.258 125 L C 0.652 177.501 176.870 -0.034 0.000 1.024 125 L CA -0.924 53.892 54.840 -0.041 0.000 0.825 125 L CB 2.106 44.142 42.059 -0.037 0.000 1.386 125 L HN 0.323 nan 8.230 nan 0.000 0.417 126 T N -2.278 112.246 114.554 -0.050 0.000 2.868 126 T HA 0.322 4.673 4.350 0.002 0.000 0.292 126 T C 0.507 175.209 174.700 0.002 0.000 1.028 126 T CA -0.864 61.220 62.100 -0.027 0.000 1.059 126 T CB 1.158 69.999 68.868 -0.045 0.000 0.991 126 T HN 0.776 nan 8.240 nan 0.000 0.531 127 C N 1.798 121.117 119.300 0.033 0.000 2.511 127 C HA 0.568 5.030 4.460 0.002 0.000 0.308 127 C C 0.803 175.842 174.990 0.082 0.000 2.522 127 C CA -1.231 57.822 59.018 0.059 0.000 1.834 127 C CB -0.529 27.250 27.740 0.064 0.000 1.945 127 C HN 0.941 nan 8.230 nan 0.000 0.472 128 R N 1.081 121.645 120.500 0.105 0.000 2.937 128 R HA 0.548 4.889 4.340 0.002 0.000 0.264 128 R C -0.097 176.223 176.300 0.033 0.000 1.334 128 R CA 0.085 56.256 56.100 0.118 0.000 1.516 128 R CB 0.420 30.808 30.300 0.147 0.000 1.187 128 R HN 0.829 nan 8.270 nan 0.000 0.609 129 A N 1.406 124.235 122.820 0.014 0.000 2.302 129 A HA 0.618 4.940 4.320 0.002 0.000 0.285 129 A C -0.161 177.314 177.584 -0.183 0.000 1.105 129 A CA -0.438 51.510 52.037 -0.149 0.000 0.816 129 A CB 1.062 19.990 19.000 -0.120 0.000 1.067 129 A HN 0.302 nan 8.150 nan 0.000 0.489 130 V N 1.309 120.970 119.914 -0.421 0.000 2.686 130 V HA 0.518 4.639 4.120 0.002 0.000 0.306 130 V C -1.417 174.372 176.094 -0.507 0.000 1.065 130 V CA -0.245 61.895 62.300 -0.267 0.000 0.894 130 V CB 1.319 33.034 31.823 -0.180 0.000 1.004 130 V HN 0.703 nan 8.190 nan 0.000 0.424 131 F N 4.359 124.391 119.950 0.136 0.000 2.477 131 F HA 0.649 5.178 4.527 0.002 0.000 0.335 131 F C 0.035 175.897 175.800 0.104 0.000 1.130 131 F CA -0.663 57.416 58.000 0.131 0.000 0.948 131 F CB 1.620 40.711 39.000 0.152 0.000 1.154 131 F HN 0.223 nan 8.300 nan 0.000 0.439 132 I N 5.196 125.938 120.570 0.286 0.000 2.339 132 I HA 0.437 4.608 4.170 0.002 0.000 0.290 132 I C -0.659 175.623 176.117 0.273 0.000 0.994 132 I CA -0.515 60.956 61.300 0.285 0.000 1.191 132 I CB 1.326 39.495 38.000 0.282 0.000 1.343 132 I HN 0.459 nan 8.210 nan 0.000 0.458 133 I N 5.087 125.787 120.570 0.217 0.000 2.433 133 I HA 0.463 4.634 4.170 0.002 0.000 0.292 133 I C 0.820 176.882 176.117 -0.093 0.000 1.001 133 I CA -0.272 61.061 61.300 0.055 0.000 1.119 133 I CB 1.887 39.870 38.000 -0.029 0.000 1.289 133 I HN 0.584 nan 8.210 nan 0.000 0.438 134 G N 5.096 113.674 108.800 -0.371 0.000 2.580 134 G HA2 0.342 4.304 3.960 0.002 0.000 0.278 134 G HA3 0.342 4.304 3.960 0.002 0.000 0.278 134 G C -1.972 172.502 174.900 -0.710 0.000 1.212 134 G CA -1.131 43.360 45.100 -1.015 0.000 0.939 134 G HN 0.405 nan 8.290 nan 0.000 0.513 135 P HA -0.048 nan 4.420 nan 0.000 0.222 135 P C 0.922 178.025 177.300 -0.329 0.000 1.147 135 P CA 1.207 64.026 63.100 -0.468 0.000 0.790 135 P CB 0.138 31.603 31.700 -0.391 0.000 0.780 136 D N -1.184 119.026 120.400 -0.318 0.000 2.349 136 D HA -0.059 4.582 4.640 0.002 0.000 0.224 136 D C 0.584 176.765 176.300 -0.200 0.000 1.029 136 D CA 0.087 53.961 54.000 -0.211 0.000 0.879 136 D CB -0.452 40.253 40.800 -0.159 0.000 0.906 136 D HN -0.062 nan 8.370 nan 0.000 0.528 137 K N -0.877 119.371 120.400 -0.252 0.000 3.500 137 K HA -0.189 4.132 4.320 0.002 0.000 0.313 137 K C -0.260 176.318 176.600 -0.035 0.000 1.338 137 K CA 0.666 56.814 56.287 -0.232 0.000 0.963 137 K CB -2.199 30.010 32.500 -0.485 0.000 1.267 137 K HN 0.425 nan 8.250 nan 0.000 0.448 138 K N 0.829 121.203 120.400 -0.043 0.000 2.144 138 K HA 0.326 4.647 4.320 0.002 0.000 0.270 138 K C 0.283 176.944 176.600 0.102 0.000 1.005 138 K CA -0.951 55.368 56.287 0.053 0.000 0.932 138 K CB 0.806 33.316 32.500 0.017 0.000 1.021 138 K HN -0.037 nan 8.250 nan 0.000 0.462 139 L N 3.593 124.943 121.223 0.213 0.000 2.418 139 L HA 0.012 4.353 4.340 0.002 0.000 0.274 139 L C 0.600 177.589 176.870 0.199 0.000 1.135 139 L CA 0.680 55.683 54.840 0.272 0.000 0.870 139 L CB 0.402 42.685 42.059 0.373 0.000 1.154 139 L HN 0.507 nan 8.230 nan 0.000 0.462 140 K N 5.242 125.766 120.400 0.206 0.000 2.308 140 K HA 0.350 4.671 4.320 0.002 0.000 0.197 140 K C -0.280 176.435 176.600 0.191 0.000 1.049 140 K CA 0.344 56.751 56.287 0.200 0.000 0.991 140 K CB 0.212 32.885 32.500 0.289 0.000 0.836 140 K HN 0.624 nan 8.250 nan 0.000 0.500 141 L N 0.113 121.459 121.223 0.205 0.000 2.643 141 L HA 0.255 4.597 4.340 0.002 0.000 0.256 141 L C -1.717 175.244 176.870 0.152 0.000 0.931 141 L CA -0.308 54.625 54.840 0.155 0.000 0.895 141 L CB 1.978 44.115 42.059 0.130 0.000 1.430 141 L HN 0.109 nan 8.230 nan 0.000 0.419 142 S N 4.197 119.953 115.700 0.093 0.000 2.569 142 S HA 0.842 5.314 4.470 0.002 0.000 0.280 142 S C -0.844 173.713 174.600 -0.072 0.000 1.111 142 S CA -0.723 57.466 58.200 -0.018 0.000 0.887 142 S CB 1.991 65.218 63.200 0.045 0.000 1.095 142 S HN 0.884 nan 8.310 nan 0.000 0.476 143 I N -0.673 119.780 120.570 -0.196 0.000 2.647 143 I HA 0.666 4.838 4.170 0.002 0.000 0.295 143 I C -1.814 174.210 176.117 -0.155 0.000 1.078 143 I CA -1.477 59.747 61.300 -0.128 0.000 1.048 143 I CB 1.867 39.761 38.000 -0.178 0.000 1.239 143 I HN 0.656 nan 8.210 nan 0.000 0.421 144 L N 6.207 127.447 121.223 0.028 0.000 2.401 144 L HA 0.460 4.801 4.340 0.002 0.000 0.263 144 L C -1.279 175.740 176.870 0.248 0.000 1.004 144 L CA -0.524 54.355 54.840 0.065 0.000 0.881 144 L CB 0.852 42.940 42.059 0.048 0.000 1.219 144 L HN 0.536 nan 8.230 nan 0.000 0.441 145 Y N 3.517 123.790 120.300 -0.046 0.000 2.352 145 Y HA 0.501 5.053 4.550 0.002 0.000 0.326 145 Y C -1.952 173.947 175.900 -0.002 0.000 1.166 145 Y CA -3.088 54.997 58.100 -0.026 0.000 1.182 145 Y CB 1.073 39.511 38.460 -0.035 0.000 1.216 145 Y HN 0.327 nan 8.280 nan 0.000 0.474 146 P HA 0.177 nan 4.420 nan 0.000 0.279 146 P C 0.006 177.366 177.300 0.099 0.000 1.276 146 P CA -0.113 63.037 63.100 0.084 0.000 0.801 146 P CB 1.207 32.926 31.700 0.033 0.000 1.127 147 A N 0.850 123.716 122.820 0.077 0.000 1.986 147 A HA -0.183 4.138 4.320 0.002 0.000 0.220 147 A C 1.985 179.617 177.584 0.081 0.000 1.171 147 A CA 2.698 54.784 52.037 0.082 0.000 0.640 147 A CB -2.178 16.858 19.000 0.059 0.000 0.811 147 A HN 0.705 nan 8.150 nan 0.000 0.451 148 T N -3.666 110.923 114.554 0.059 0.000 2.962 148 T HA 0.019 4.370 4.350 0.002 0.000 0.270 148 T C 0.626 175.360 174.700 0.056 0.000 1.088 148 T CA 1.498 63.626 62.100 0.047 0.000 1.127 148 T CB -0.399 68.482 68.868 0.022 0.000 0.883 148 T HN 0.245 nan 8.240 nan 0.000 0.493 149 T N 1.962 116.562 114.554 0.076 0.000 2.934 149 T HA 0.600 4.951 4.350 0.002 0.000 0.328 149 T C 0.452 175.259 174.700 0.179 0.000 1.068 149 T CA -0.749 61.400 62.100 0.081 0.000 1.018 149 T CB 1.086 69.947 68.868 -0.013 0.000 1.009 149 T HN 0.453 nan 8.240 nan 0.000 0.471 150 G N 2.665 111.556 108.800 0.152 0.000 2.554 150 G HA2 0.331 4.292 3.960 0.002 0.000 0.238 150 G HA3 0.331 4.292 3.960 0.002 0.000 0.238 150 G C 0.106 175.112 174.900 0.175 0.000 1.259 150 G CA -0.446 44.754 45.100 0.167 0.000 0.843 150 G HN 0.597 nan 8.290 nan 0.000 0.582 151 R N 0.108 120.635 120.500 0.046 0.000 2.580 151 R HA 0.223 4.564 4.340 0.002 0.000 0.267 151 R C -0.043 176.131 176.300 -0.210 0.000 1.125 151 R CA -0.688 55.277 56.100 -0.225 0.000 1.188 151 R CB 0.480 30.316 30.300 -0.774 0.000 1.155 151 R HN 0.519 nan 8.270 nan 0.000 0.586 152 N N 1.131 119.653 118.700 -0.297 0.000 2.621 152 N HA 0.098 4.839 4.740 0.002 0.000 0.237 152 N C -0.479 174.853 175.510 -0.296 0.000 0.997 152 N CA -0.240 52.715 53.050 -0.159 0.000 0.918 152 N CB 0.337 38.799 38.487 -0.041 0.000 1.122 152 N HN 0.437 nan 8.380 nan 0.000 0.510 153 F N 0.943 120.874 119.950 -0.031 0.000 2.502 153 F HA 0.023 4.551 4.527 0.002 0.000 0.298 153 F C 2.244 178.033 175.800 -0.020 0.000 1.111 153 F CA 0.284 58.274 58.000 -0.017 0.000 1.445 153 F CB 0.147 39.149 39.000 0.005 0.000 1.081 153 F HN 0.407 nan 8.300 nan 0.000 0.558 154 S N -0.105 115.649 115.700 0.090 0.000 2.382 154 S HA -0.241 4.230 4.470 0.002 0.000 0.228 154 S C 2.001 176.588 174.600 -0.022 0.000 1.027 154 S CA 1.531 59.736 58.200 0.007 0.000 0.991 154 S CB -0.274 62.925 63.200 -0.003 0.000 0.823 154 S HN 0.364 nan 8.310 nan 0.000 0.469 155 E N 1.644 121.829 120.200 -0.026 0.000 2.110 155 E HA -0.063 4.288 4.350 0.002 0.000 0.193 155 E C 1.728 178.315 176.600 -0.022 0.000 0.988 155 E CA 1.063 57.448 56.400 -0.025 0.000 0.804 155 E CB -0.449 29.231 29.700 -0.033 0.000 0.745 155 E HN 0.561 nan 8.360 nan 0.000 0.458 156 I N 0.126 120.678 120.570 -0.030 0.000 2.226 156 I HA -0.267 3.905 4.170 0.002 0.000 0.245 156 I C 2.281 178.415 176.117 0.028 0.000 1.100 156 I CA 0.872 62.188 61.300 0.027 0.000 1.374 156 I CB -0.273 37.795 38.000 0.115 0.000 1.057 156 I HN 0.151 nan 8.210 nan 0.000 0.413 157 L N 0.199 121.389 121.223 -0.055 0.000 2.046 157 L HA -0.214 4.127 4.340 0.002 0.000 0.208 157 L C 2.801 179.614 176.870 -0.095 0.000 1.077 157 L CA 1.301 56.025 54.840 -0.193 0.000 0.747 157 L CB -0.582 41.291 42.059 -0.311 0.000 0.896 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 R N 0.366 120.841 120.500 -0.041 0.000 2.080 158 R HA -0.171 4.171 4.340 0.002 0.000 0.236 158 R C 2.321 178.693 176.300 0.120 0.000 1.137 158 R CA 2.211 58.327 56.100 0.027 0.000 0.943 158 R CB -0.309 30.008 30.300 0.027 0.000 0.846 158 R HN 0.377 nan 8.270 nan 0.000 0.431 159 V N -1.168 118.790 119.914 0.074 0.000 2.515 159 V HA -0.163 3.959 4.120 0.002 0.000 0.250 159 V C 2.229 178.330 176.094 0.011 0.000 1.058 159 V CA 1.602 63.942 62.300 0.067 0.000 1.064 159 V CB -0.684 31.169 31.823 0.050 0.000 0.675 159 V HN 0.269 nan 8.190 nan 0.000 0.461 160 I N 0.957 121.508 120.570 -0.032 0.000 2.194 160 I HA -0.231 3.940 4.170 0.002 0.000 0.246 160 I C 2.512 178.516 176.117 -0.189 0.000 1.093 160 I CA 2.176 63.380 61.300 -0.159 0.000 1.355 160 I CB -0.631 37.281 38.000 -0.147 0.000 1.046 160 I HN 0.306 nan 8.210 nan 0.000 0.413 161 D N -0.019 120.355 120.400 -0.044 0.000 2.117 161 D HA -0.170 4.471 4.640 0.002 0.000 0.197 161 D C 2.299 178.662 176.300 0.105 0.000 0.987 161 D CA 1.506 55.544 54.000 0.064 0.000 0.829 161 D CB -0.228 40.676 40.800 0.173 0.000 0.961 161 D HN 0.200 nan 8.370 nan 0.000 0.460 162 S N -0.144 115.610 115.700 0.091 0.000 2.356 162 S HA -0.080 4.391 4.470 0.002 0.000 0.223 162 S C 2.161 176.662 174.600 -0.166 0.000 1.032 162 S CA 0.650 58.719 58.200 -0.218 0.000 1.005 162 S CB -0.298 62.793 63.200 -0.182 0.000 0.867 162 S HN 0.155 nan 8.310 nan 0.000 0.449 163 L N 0.940 122.094 121.223 -0.114 0.000 2.046 163 L HA -0.136 4.205 4.340 0.002 0.000 0.208 163 L C 2.933 179.749 176.870 -0.089 0.000 1.077 163 L CA 1.539 56.340 54.840 -0.065 0.000 0.747 163 L CB -0.552 41.477 42.059 -0.049 0.000 0.896 163 L HN 0.408 nan 8.230 nan 0.000 0.432 164 Q N -0.578 119.060 119.800 -0.269 0.000 2.119 164 Q HA -0.222 4.119 4.340 0.002 0.000 0.201 164 Q C 2.207 178.186 176.000 -0.035 0.000 0.972 164 Q CA 1.284 56.963 55.803 -0.205 0.000 0.847 164 Q CB -0.167 28.360 28.738 -0.353 0.000 0.903 164 Q HN 0.348 nan 8.270 nan 0.000 0.433 165 L N 0.619 121.812 121.223 -0.049 0.000 2.005 165 L HA -0.138 4.204 4.340 0.002 0.000 0.207 165 L C 2.399 179.257 176.870 -0.021 0.000 1.072 165 L CA 2.391 57.218 54.840 -0.022 0.000 0.744 165 L CB -0.912 41.116 42.059 -0.051 0.000 0.895 165 L HN 0.280 nan 8.230 nan 0.000 0.433 166 T N -3.084 111.435 114.554 -0.059 0.000 3.035 166 T HA 0.027 4.378 4.350 0.002 0.000 0.268 166 T C 1.783 176.503 174.700 0.032 0.000 1.109 166 T CA 0.704 62.783 62.100 -0.035 0.000 1.119 166 T CB -0.674 68.145 68.868 -0.081 0.000 0.900 166 T HN 0.369 nan 8.240 nan 0.000 0.503 167 A N 1.284 124.153 122.820 0.081 0.000 2.014 167 A HA 0.030 4.351 4.320 0.002 0.000 0.218 167 A C 2.313 179.951 177.584 0.091 0.000 1.163 167 A CA 1.077 53.188 52.037 0.123 0.000 0.652 167 A CB -0.393 18.751 19.000 0.240 0.000 0.808 167 A HN 0.633 nan 8.150 nan 0.000 0.449 168 Q N -1.260 118.585 119.800 0.076 0.000 2.378 168 Q HA 0.148 4.489 4.340 0.002 0.000 0.229 168 Q C -0.303 175.732 176.000 0.058 0.000 0.882 168 Q CA 0.366 56.208 55.803 0.064 0.000 0.936 168 Q CB 0.566 29.342 28.738 0.063 0.000 1.092 168 Q HN 0.224 nan 8.270 nan 0.000 0.535 169 K N 0.613 121.053 120.400 0.066 0.000 2.385 169 K HA 0.337 4.659 4.320 0.002 0.000 0.248 169 K C -0.723 175.948 176.600 0.118 0.000 0.955 169 K CA -0.550 55.797 56.287 0.101 0.000 0.816 169 K CB 1.521 34.098 32.500 0.128 0.000 1.250 169 K HN -0.129 nan 8.250 nan 0.000 0.434 170 K N 1.418 121.945 120.400 0.211 0.000 3.216 170 K HA 0.119 4.440 4.320 0.002 0.000 0.277 170 K C 0.364 177.044 176.600 0.134 0.000 1.246 170 K CA -0.194 56.214 56.287 0.202 0.000 1.227 170 K CB -0.386 32.272 32.500 0.262 0.000 1.487 170 K HN 0.388 nan 8.250 nan 0.000 0.341 171 V N -3.239 116.690 119.914 0.024 0.000 3.141 171 V HA 0.926 5.047 4.120 0.002 0.000 0.312 171 V C -1.023 174.992 176.094 -0.132 0.000 1.157 171 V CA -1.220 61.013 62.300 -0.112 0.000 1.041 171 V CB 1.973 33.716 31.823 -0.133 0.000 1.071 171 V HN 0.149 nan 8.190 nan 0.000 0.441 172 A N 1.188 123.897 122.820 -0.186 0.000 2.475 172 A HA 0.883 5.204 4.320 0.002 0.000 0.301 172 A C -0.123 177.287 177.584 -0.290 0.000 1.059 172 A CA -0.116 51.797 52.037 -0.206 0.000 0.710 172 A CB 1.709 20.626 19.000 -0.139 0.000 1.288 172 A HN 1.798 nan 8.150 nan 0.000 0.408 173 T N 1.384 115.704 114.554 -0.390 0.000 2.771 173 T HA 0.673 5.024 4.350 0.002 0.000 0.291 173 T C -1.970 172.603 174.700 -0.211 0.000 0.954 173 T CA -1.322 60.442 62.100 -0.560 0.000 1.045 173 T CB 0.817 69.016 68.868 -1.115 0.000 0.917 173 T HN 0.494 nan 8.240 nan 0.000 0.484 174 P HA 0.352 nan 4.420 nan 0.000 0.277 174 P C -0.060 177.299 177.300 0.100 0.000 1.276 174 P CA -0.663 62.459 63.100 0.036 0.000 0.788 174 P CB 0.148 31.906 31.700 0.098 0.000 1.114 175 A N 0.703 123.574 122.820 0.085 0.000 2.584 175 A HA -0.009 4.312 4.320 0.002 0.000 0.239 175 A C 0.779 178.439 177.584 0.128 0.000 1.043 175 A CA 0.768 52.859 52.037 0.090 0.000 0.756 175 A CB -1.173 17.868 19.000 0.069 0.000 0.963 175 A HN 0.715 nan 8.150 nan 0.000 0.511 176 D N -0.591 119.885 120.400 0.127 0.000 3.077 176 D HA -0.189 4.452 4.640 0.002 0.000 0.217 176 D C -0.111 176.279 176.300 0.149 0.000 1.162 176 D CA 1.601 55.668 54.000 0.111 0.000 0.943 176 D CB -1.783 39.058 40.800 0.068 0.000 1.122 176 D HN 0.867 nan 8.370 nan 0.000 0.413 177 W N 1.992 123.295 121.300 0.005 0.000 2.314 177 W HA 0.107 4.768 4.660 0.002 0.000 0.339 177 W C 0.325 176.838 176.519 -0.010 0.000 1.293 177 W CA 0.624 57.970 57.345 0.002 0.000 1.288 177 W CB 0.517 29.978 29.460 0.002 0.000 1.186 177 W HN -0.123 nan 8.180 nan 0.000 0.566 178 Q N 6.769 126.099 119.800 -0.783 0.000 2.345 178 Q HA 0.341 4.682 4.340 0.002 0.000 0.268 178 Q C -2.210 172.792 176.000 -1.663 0.000 1.054 178 Q CA -2.328 52.899 55.803 -0.961 0.000 0.835 178 Q CB 1.226 29.679 28.738 -0.474 0.000 1.339 178 Q HN 0.281 nan 8.270 nan 0.000 0.447 179 P HA -0.057 nan 4.420 nan 0.000 0.259 179 P C 0.629 177.659 177.300 -0.450 0.000 1.163 179 P CA 1.598 64.200 63.100 -0.831 0.000 0.760 179 P CB 0.254 31.714 31.700 -0.399 0.000 0.762 180 G N 2.047 110.723 108.800 -0.205 0.000 2.232 180 G HA2 -0.176 3.785 3.960 0.002 0.000 0.226 180 G HA3 -0.176 3.785 3.960 0.002 0.000 0.226 180 G C 0.016 174.888 174.900 -0.047 0.000 0.996 180 G CA -0.324 44.723 45.100 -0.087 0.000 0.626 180 G HN 0.489 nan 8.290 nan 0.000 0.509 181 D N 1.176 121.496 120.400 -0.133 0.000 2.344 181 D HA 0.463 5.104 4.640 0.002 0.000 0.244 181 D C 1.279 177.730 176.300 0.252 0.000 1.134 181 D CA -0.268 53.736 54.000 0.007 0.000 0.930 181 D CB 0.522 41.278 40.800 -0.072 0.000 1.175 181 D HN 0.752 nan 8.370 nan 0.000 0.437 182 R N 0.025 120.646 120.500 0.202 0.000 2.623 182 R HA 0.233 4.574 4.340 0.002 0.000 0.271 182 R C -0.598 175.874 176.300 0.286 0.000 1.043 182 R CA -0.206 56.028 56.100 0.223 0.000 1.083 182 R CB -0.069 30.330 30.300 0.165 0.000 0.974 182 R HN 0.245 nan 8.270 nan 0.000 0.436 183 C N 2.530 121.928 119.300 0.163 0.000 2.423 183 C HA 0.591 5.053 4.460 0.002 0.000 0.378 183 C C -0.126 174.826 174.990 -0.065 0.000 1.244 183 C CA -0.958 58.062 59.018 0.004 0.000 1.978 183 C CB 1.614 29.297 27.740 -0.096 0.000 2.252 183 C HN 0.778 nan 8.230 nan 0.000 0.526 184 M N 1.636 121.133 119.600 -0.172 0.000 2.336 184 M HA 0.376 4.857 4.480 0.002 0.000 0.342 184 M C -0.451 175.675 176.300 -0.289 0.000 1.128 184 M CA -0.625 54.529 55.300 -0.245 0.000 1.016 184 M CB 0.890 33.352 32.600 -0.229 0.000 1.665 184 M HN 0.326 nan 8.290 nan 0.000 0.445 185 V N 4.147 123.852 119.914 -0.348 0.000 2.508 185 V HA 0.170 4.292 4.120 0.002 0.000 0.281 185 V C 0.571 176.549 176.094 -0.194 0.000 1.041 185 V CA -0.798 61.260 62.300 -0.405 0.000 1.016 185 V CB 0.734 32.282 31.823 -0.457 0.000 0.984 185 V HN 0.734 nan 8.190 nan 0.000 0.478 186 V N 4.222 124.062 119.914 -0.125 0.000 2.963 186 V HA 0.209 4.331 4.120 0.002 0.000 0.306 186 V C -1.309 174.772 176.094 -0.022 0.000 1.077 186 V CA -0.903 61.363 62.300 -0.058 0.000 1.124 186 V CB 0.159 31.968 31.823 -0.024 0.000 0.987 186 V HN 0.693 nan 8.190 nan 0.000 0.487 187 P HA -0.014 nan 4.420 nan 0.000 0.216 187 P C 1.690 179.001 177.300 0.018 0.000 1.150 187 P CA 1.872 64.977 63.100 0.007 0.000 0.837 187 P CB -0.143 31.551 31.700 -0.010 0.000 0.786 188 G N -0.335 108.475 108.800 0.016 0.000 2.499 188 G HA2 -0.162 3.800 3.960 0.002 0.000 0.221 188 G HA3 -0.162 3.800 3.960 0.002 0.000 0.221 188 G C 0.472 175.398 174.900 0.042 0.000 1.109 188 G CA 0.271 45.386 45.100 0.026 0.000 0.749 188 G HN 0.224 nan 8.290 nan 0.000 0.568 189 V N 2.065 122.016 119.914 0.062 0.000 2.427 189 V HA 0.296 4.417 4.120 0.002 0.000 0.268 189 V C 0.907 177.048 176.094 0.078 0.000 1.046 189 V CA -0.464 61.891 62.300 0.093 0.000 0.970 189 V CB 0.692 32.623 31.823 0.181 0.000 1.001 189 V HN 0.437 nan 8.190 nan 0.000 0.476 190 S N 4.851 120.589 115.700 0.063 0.000 2.584 190 S HA 0.344 4.815 4.470 0.002 0.000 0.270 190 S C 1.492 176.129 174.600 0.062 0.000 1.346 190 S CA 0.038 58.269 58.200 0.051 0.000 1.018 190 S CB 1.364 64.586 63.200 0.037 0.000 0.899 190 S HN 1.035 nan 8.310 nan 0.000 0.542 191 A N 1.628 124.478 122.820 0.051 0.000 1.917 191 A HA -0.138 4.183 4.320 0.002 0.000 0.219 191 A C 2.153 179.766 177.584 0.048 0.000 1.182 191 A CA 1.889 53.956 52.037 0.051 0.000 0.633 191 A CB -1.111 17.912 19.000 0.038 0.000 0.819 191 A HN 0.976 nan 8.150 nan 0.000 0.448 192 E N -0.964 119.258 120.200 0.036 0.000 2.047 192 E HA -0.207 4.144 4.350 0.002 0.000 0.191 192 E C 2.130 178.745 176.600 0.024 0.000 0.987 192 E CA 1.174 57.590 56.400 0.026 0.000 0.799 192 E CB -0.156 29.555 29.700 0.019 0.000 0.752 192 E HN 0.806 nan 8.360 nan 0.000 0.449 193 E N 0.471 120.688 120.200 0.028 0.000 2.118 193 E HA -0.216 4.136 4.350 0.002 0.000 0.195 193 E C 1.923 178.534 176.600 0.018 0.000 0.992 193 E CA 1.000 57.410 56.400 0.016 0.000 0.804 193 E CB -0.060 29.654 29.700 0.024 0.000 0.741 193 E HN 0.221 nan 8.360 nan 0.000 0.458 194 A N 1.074 123.944 122.820 0.084 0.000 2.067 194 A HA -0.168 4.153 4.320 0.002 0.000 0.219 194 A C 1.918 179.564 177.584 0.102 0.000 1.158 194 A CA 1.283 53.421 52.037 0.168 0.000 0.661 194 A CB -0.289 18.845 19.000 0.224 0.000 0.801 194 A HN 0.170 nan 8.150 nan 0.000 0.452 195 K N -1.228 119.205 120.400 0.054 0.000 2.103 195 K HA -0.121 4.201 4.320 0.002 0.000 0.207 195 K C 2.034 178.637 176.600 0.005 0.000 1.048 195 K CA 1.710 58.018 56.287 0.034 0.000 0.930 195 K CB -0.255 32.259 32.500 0.022 0.000 0.716 195 K HN 0.434 nan 8.250 nan 0.000 0.444 196 T N 0.622 115.158 114.554 -0.030 0.000 2.866 196 T HA 0.007 4.358 4.350 0.002 0.000 0.250 196 T C 1.542 176.157 174.700 -0.142 0.000 1.033 196 T CA 0.407 62.467 62.100 -0.068 0.000 1.145 196 T CB 0.036 68.862 68.868 -0.070 0.000 0.866 196 T HN -0.024 nan 8.240 nan 0.000 0.434 197 L N 0.142 121.211 121.223 -0.257 0.000 2.179 197 L HA 0.356 4.697 4.340 0.002 0.000 0.208 197 L C -0.274 176.114 176.870 -0.803 0.000 1.096 197 L CA 1.486 55.961 54.840 -0.608 0.000 0.779 197 L CB -0.166 41.386 42.059 -0.845 0.000 0.922 197 L HN 0.225 nan 8.230 nan 0.000 0.443 198 F N -0.239 119.720 119.950 0.015 0.000 2.646 198 F HA 0.379 4.908 4.527 0.002 0.000 0.336 198 F C -1.648 174.164 175.800 0.021 0.000 1.437 198 F CA -2.003 56.009 58.000 0.020 0.000 1.142 198 F CB 0.151 39.164 39.000 0.022 0.000 1.530 198 F HN -0.075 nan 8.300 nan 0.000 0.591 199 P HA -0.082 nan 4.420 nan 0.000 0.226 199 P C 0.466 177.820 177.300 0.090 0.000 1.153 199 P CA 1.223 64.372 63.100 0.082 0.000 0.777 199 P CB 0.431 32.155 31.700 0.040 0.000 0.794 200 N N -0.707 118.061 118.700 0.114 0.000 2.238 200 N HA 0.119 4.860 4.740 0.002 0.000 0.222 200 N C 0.598 176.168 175.510 0.101 0.000 1.133 200 N CA -0.205 52.900 53.050 0.091 0.000 0.854 200 N CB -0.044 38.491 38.487 0.081 0.000 1.041 200 N HN 0.263 nan 8.380 nan 0.000 0.510 201 M N 1.203 120.879 119.600 0.127 0.000 2.249 201 M HA -0.012 4.469 4.480 0.002 0.000 0.340 201 M C 0.167 176.514 176.300 0.078 0.000 1.166 201 M CA 0.706 56.066 55.300 0.100 0.000 1.115 201 M CB 0.672 33.340 32.600 0.112 0.000 1.606 201 M HN 0.011 nan 8.290 nan 0.000 0.448 202 E N 3.868 124.121 120.200 0.089 0.000 2.176 202 E HA 0.439 4.790 4.350 0.002 0.000 0.267 202 E C -1.791 174.873 176.600 0.106 0.000 0.893 202 E CA -0.814 55.640 56.400 0.089 0.000 0.761 202 E CB 1.622 31.374 29.700 0.088 0.000 1.133 202 E HN 0.573 nan 8.360 nan 0.000 0.409 203 V N 5.306 125.255 119.914 0.057 0.000 2.350 203 V HA 0.226 4.347 4.120 0.002 0.000 0.276 203 V C 0.111 176.221 176.094 0.027 0.000 1.028 203 V CA -0.589 61.723 62.300 0.021 0.000 0.860 203 V CB 1.113 32.932 31.823 -0.007 0.000 0.990 203 V HN 0.589 nan 8.190 nan 0.000 0.453 204 K N 4.293 124.715 120.400 0.038 0.000 2.258 204 K HA 0.647 4.968 4.320 0.002 0.000 0.284 204 K C 0.252 176.822 176.600 -0.050 0.000 1.051 204 K CA -0.440 55.867 56.287 0.034 0.000 0.923 204 K CB 1.087 33.672 32.500 0.142 0.000 1.046 204 K HN 0.802 nan 8.250 nan 0.000 0.474 205 A N 3.612 126.411 122.820 -0.035 0.000 2.520 205 A HA 0.301 4.622 4.320 0.002 0.000 0.245 205 A C -0.134 177.415 177.584 -0.057 0.000 1.072 205 A CA -0.363 51.645 52.037 -0.049 0.000 0.761 205 A CB -0.035 18.950 19.000 -0.024 0.000 1.004 205 A HN 0.618 nan 8.150 nan 0.000 0.499 206 V N 0.469 120.336 119.914 -0.078 0.000 3.001 206 V HA 0.618 4.739 4.120 0.002 0.000 0.314 206 V C -2.024 174.061 176.094 -0.016 0.000 1.099 206 V CA -1.713 60.554 62.300 -0.055 0.000 0.989 206 V CB 1.160 32.919 31.823 -0.105 0.000 1.040 206 V HN 0.591 nan 8.190 nan 0.000 0.434 207 P HA -0.137 nan 4.420 nan 0.000 0.217 207 P C 1.749 179.064 177.300 0.025 0.000 1.148 207 P CA 2.093 65.203 63.100 0.016 0.000 0.828 207 P CB -0.014 31.699 31.700 0.022 0.000 0.783 208 S N -1.565 114.161 115.700 0.044 0.000 2.474 208 S HA 0.078 4.549 4.470 0.002 0.000 0.235 208 S C 1.826 176.455 174.600 0.048 0.000 0.997 208 S CA 0.820 59.057 58.200 0.060 0.000 0.949 208 S CB -1.472 61.795 63.200 0.112 0.000 0.766 208 S HN 0.336 nan 8.310 nan 0.000 0.517 209 G N 1.001 109.816 108.800 0.025 0.000 2.168 209 G HA2 -0.298 3.663 3.960 0.002 0.000 0.263 209 G HA3 -0.298 3.663 3.960 0.002 0.000 0.263 209 G C 0.041 174.953 174.900 0.019 0.000 0.977 209 G CA 0.643 45.751 45.100 0.013 0.000 0.659 209 G HN 0.638 nan 8.290 nan 0.000 0.533 210 K N -0.553 119.876 120.400 0.048 0.000 2.098 210 K HA 0.543 4.864 4.320 0.002 0.000 0.244 210 K C 1.293 177.888 176.600 -0.008 0.000 1.014 210 K CA -0.106 56.236 56.287 0.093 0.000 0.917 210 K CB 0.917 33.579 32.500 0.270 0.000 1.072 210 K HN 0.229 nan 8.250 nan 0.000 0.477 211 G N 0.641 109.460 108.800 0.032 0.000 3.605 211 G HA2 0.002 3.963 3.960 0.002 0.000 0.277 211 G HA3 0.002 3.963 3.960 0.002 0.000 0.277 211 G C 0.601 175.469 174.900 -0.053 0.000 1.093 211 G CA -0.207 44.869 45.100 -0.039 0.000 0.821 211 G HN 0.710 nan 8.290 nan 0.000 0.532 212 Y N -1.446 118.833 120.300 -0.035 0.000 2.544 212 Y HA 0.412 4.963 4.550 0.002 0.000 0.286 212 Y C 0.892 176.731 175.900 -0.102 0.000 1.141 212 Y CA -0.888 57.176 58.100 -0.059 0.000 1.299 212 Y CB 0.152 38.580 38.460 -0.054 0.000 1.030 212 Y HN 0.009 nan 8.280 nan 0.000 0.543 213 L N 3.561 124.441 121.223 -0.573 0.000 2.387 213 L HA 0.354 4.695 4.340 0.002 0.000 0.267 213 L C -0.741 175.932 176.870 -0.329 0.000 1.197 213 L CA -0.193 54.383 54.840 -0.440 0.000 1.070 213 L CB -0.341 41.425 42.059 -0.487 0.000 1.349 213 L HN 0.151 nan 8.230 nan 0.000 0.422 214 R N 3.832 124.143 120.500 -0.315 0.000 2.409 214 R HA 0.380 4.721 4.340 0.002 0.000 0.313 214 R C -1.339 174.787 176.300 -0.291 0.000 0.953 214 R CA -0.659 55.315 56.100 -0.211 0.000 0.849 214 R CB 1.310 31.532 30.300 -0.130 0.000 1.171 214 R HN 0.297 nan 8.270 nan 0.000 0.458 215 Y N 0.506 120.754 120.300 -0.087 0.000 2.376 215 Y HA 0.439 4.990 4.550 0.002 0.000 0.325 215 Y C 0.920 176.761 175.900 -0.097 0.000 1.199 215 Y CA -0.200 57.851 58.100 -0.082 0.000 1.206 215 Y CB 2.229 40.664 38.460 -0.041 0.000 1.229 215 Y HN 0.377 nan 8.280 nan 0.000 0.480 216 T N 3.311 117.905 114.554 0.066 0.000 2.923 216 T HA 0.444 4.796 4.350 0.002 0.000 0.311 216 T C -2.987 171.761 174.700 0.080 0.000 1.183 216 T CA -2.161 59.957 62.100 0.031 0.000 1.020 216 T CB 1.314 70.103 68.868 -0.133 0.000 1.165 216 T HN 0.211 nan 8.240 nan 0.000 0.482 217 P HA 0.110 nan 4.420 nan 0.000 0.268 217 P C -0.788 176.591 177.300 0.131 0.000 1.208 217 P CA -0.134 63.030 63.100 0.108 0.000 0.777 217 P CB 0.257 32.012 31.700 0.093 0.000 0.875 218 Q N 3.212 123.103 119.800 0.152 0.000 2.300 218 Q HA 0.094 4.435 4.340 0.002 0.000 0.280 218 Q C -1.883 174.209 176.000 0.153 0.000 1.033 218 Q CA -1.166 54.744 55.803 0.179 0.000 0.903 218 Q CB -0.273 28.611 28.738 0.243 0.000 1.195 218 Q HN 0.308 nan 8.270 nan 0.000 0.386 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.189 63.100 0.148 0.000 0.800 219 P CB 0.000 31.807 31.700 0.179 0.000 0.726