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 1g1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHASAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IMGDSSVQDQ WKELSHED 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 1.822 122.066 120.200 0.073 0.000 7.284 2 E HA -0.143 4.890 4.350 1.139 0.000 0.335 2 E C 0.695 177.374 176.600 0.132 0.000 0.856 2 E CA 0.981 57.431 56.400 0.084 0.000 1.267 2 E CB -0.595 29.147 29.700 0.071 0.000 0.931 2 E HN 1.858 nan 8.360 nan 0.000 0.275 3 M N 2.407 122.093 119.600 0.144 0.000 2.175 3 M HA -0.087 5.077 4.480 1.139 0.000 0.264 3 M C 1.804 178.300 176.300 0.327 0.000 1.063 3 M CA 1.975 57.426 55.300 0.252 0.000 1.119 3 M CB -0.170 32.504 32.600 0.122 0.000 1.377 3 M HN 0.430 nan 8.290 nan 0.000 0.415 4 E N 1.665 121.990 120.200 0.208 0.000 2.107 4 E HA -0.195 4.839 4.350 1.139 0.000 0.191 4 E C 1.969 178.709 176.600 0.234 0.000 0.982 4 E CA 1.591 58.115 56.400 0.208 0.000 0.809 4 E CB 0.084 29.853 29.700 0.115 0.000 0.756 4 E HN 0.766 nan 8.360 nan 0.000 0.459 5 K N 0.338 120.839 120.400 0.168 0.000 2.228 5 K HA -0.054 4.950 4.320 1.139 0.000 0.202 5 K C 1.871 178.540 176.600 0.115 0.000 1.051 5 K CA 1.175 57.537 56.287 0.125 0.000 0.960 5 K CB 0.099 32.648 32.500 0.082 0.000 0.743 5 K HN -0.012 nan 8.250 nan 0.000 0.458 6 E N -0.108 120.185 120.200 0.156 0.000 2.158 6 E HA -0.118 4.916 4.350 1.139 0.000 0.191 6 E C 1.498 178.129 176.600 0.053 0.000 0.982 6 E CA 0.525 56.987 56.400 0.104 0.000 0.823 6 E CB -0.084 29.725 29.700 0.182 0.000 0.766 6 E HN 0.418 nan 8.360 nan 0.000 0.468 7 F N 2.200 122.188 119.950 0.064 0.000 2.075 7 F HA -0.150 5.058 4.527 1.135 0.000 0.297 7 F C 1.930 177.762 175.800 0.054 0.000 1.113 7 F CA 1.764 59.811 58.000 0.077 0.000 1.218 7 F CB -0.044 39.081 39.000 0.209 0.000 0.984 7 F HN -0.026 nan 8.300 nan 0.000 0.472 8 E N -0.430 119.822 120.200 0.087 0.000 2.153 8 E HA -0.280 4.754 4.350 1.139 0.000 0.194 8 E C 2.164 178.697 176.600 -0.112 0.000 0.988 8 E CA 1.182 57.575 56.400 -0.012 0.000 0.811 8 E CB -0.303 29.457 29.700 0.101 0.000 0.746 8 E HN 0.596 nan 8.360 nan 0.000 0.466 9 Q N 0.624 120.354 119.800 -0.117 0.000 2.079 9 Q HA -0.137 4.887 4.340 1.139 0.000 0.200 9 Q C 2.083 177.929 176.000 -0.258 0.000 0.974 9 Q CA 1.075 56.790 55.803 -0.147 0.000 0.840 9 Q CB 0.100 28.771 28.738 -0.111 0.000 0.898 9 Q HN 0.302 nan 8.270 nan 0.000 0.430 10 I N 0.258 120.571 120.570 -0.428 0.000 2.500 10 I HA -0.163 4.690 4.170 1.139 0.000 0.252 10 I C 1.342 177.080 176.117 -0.632 0.000 1.142 10 I CA 0.930 61.811 61.300 -0.698 0.000 1.451 10 I CB -0.059 37.166 38.000 -1.292 0.000 1.093 10 I HN 0.161 nan 8.210 nan 0.000 0.430 11 D N 0.693 120.834 120.400 -0.432 0.000 2.224 11 D HA -0.146 5.177 4.640 1.139 0.000 0.205 11 D C 2.193 178.418 176.300 -0.125 0.000 0.965 11 D CA 0.848 54.741 54.000 -0.179 0.000 0.852 11 D CB 0.185 40.823 40.800 -0.270 0.000 0.947 11 D HN 0.111 nan 8.370 nan 0.000 0.494 12 K N -0.346 119.967 120.400 -0.144 0.000 2.186 12 K HA 0.040 5.043 4.320 1.139 0.000 0.202 12 K C 1.690 178.235 176.600 -0.092 0.000 1.052 12 K CA 0.686 56.919 56.287 -0.090 0.000 0.965 12 K CB 0.255 32.709 32.500 -0.076 0.000 0.746 12 K HN -0.051 nan 8.250 nan 0.000 0.457 13 S N -0.465 115.153 115.700 -0.136 0.000 2.446 13 S HA 0.060 5.213 4.470 1.139 0.000 0.225 13 S C 0.908 175.441 174.600 -0.112 0.000 1.016 13 S CA 0.737 58.862 58.200 -0.125 0.000 0.943 13 S CB 0.432 63.536 63.200 -0.159 0.000 0.786 13 S HN 0.603 nan 8.310 nan 0.000 0.508 14 G N 2.134 110.858 108.800 -0.126 0.000 2.246 14 G HA2 -0.260 4.384 3.960 1.139 0.000 0.273 14 G HA3 -0.260 4.384 3.960 1.139 0.000 0.273 14 G C 0.325 175.180 174.900 -0.075 0.000 1.055 14 G CA 0.464 45.528 45.100 -0.059 0.000 0.851 14 G HN 0.791 nan 8.290 nan 0.000 0.500 15 S N -1.955 113.626 115.700 -0.199 0.000 2.526 15 S HA 0.304 5.458 4.470 1.139 0.000 0.245 15 S C 1.177 175.654 174.600 -0.206 0.000 1.103 15 S CA 0.077 58.171 58.200 -0.177 0.000 1.095 15 S CB -0.246 62.838 63.200 -0.194 0.000 0.826 15 S HN 0.483 nan 8.310 nan 0.000 0.468 16 W N 1.374 122.642 121.300 -0.053 0.000 2.402 16 W HA 0.085 5.433 4.660 1.146 0.000 0.286 16 W C 2.530 179.078 176.519 0.048 0.000 1.221 16 W CA 0.777 58.103 57.345 -0.032 0.000 1.257 16 W CB -0.126 29.297 29.460 -0.062 0.000 1.120 16 W HN 0.578 nan 8.180 nan 0.000 0.551 17 A N 0.048 123.012 122.820 0.241 0.000 1.968 17 A HA 0.013 5.016 4.320 1.139 0.000 0.217 17 A C 2.013 179.695 177.584 0.163 0.000 1.169 17 A CA 1.865 54.030 52.037 0.214 0.000 0.638 17 A CB -1.005 18.078 19.000 0.138 0.000 0.812 17 A HN 0.172 nan 8.150 nan 0.000 0.446 18 A N -0.156 122.712 122.820 0.079 0.000 1.898 18 A HA 0.072 5.076 4.320 1.139 0.000 0.214 18 A C 1.970 179.572 177.584 0.030 0.000 1.183 18 A CA 1.265 53.317 52.037 0.025 0.000 0.622 18 A CB -0.367 18.617 19.000 -0.026 0.000 0.824 18 A HN 0.363 nan 8.150 nan 0.000 0.444 19 I N -1.336 119.254 120.570 0.033 0.000 2.315 19 I HA -0.200 4.653 4.170 1.139 0.000 0.248 19 I C 2.390 178.609 176.117 0.170 0.000 1.117 19 I CA 1.518 62.848 61.300 0.050 0.000 1.404 19 I CB -1.254 36.712 38.000 -0.057 0.000 1.071 19 I HN 0.555 nan 8.210 nan 0.000 0.419 20 Y N 1.924 122.304 120.300 0.134 0.000 2.263 20 Y HA -0.217 5.021 4.550 1.146 0.000 0.292 20 Y C 2.612 178.580 175.900 0.113 0.000 1.130 20 Y CA 1.553 59.746 58.100 0.156 0.000 1.179 20 Y CB -0.333 38.236 38.460 0.181 0.000 0.998 20 Y HN 0.101 nan 8.280 nan 0.000 0.532 21 Q N 0.222 119.979 119.800 -0.072 0.000 2.291 21 Q HA -0.136 4.888 4.340 1.139 0.000 0.205 21 Q C 1.692 177.637 176.000 -0.092 0.000 0.970 21 Q CA 1.716 57.437 55.803 -0.138 0.000 0.876 21 Q CB -0.327 28.392 28.738 -0.032 0.000 0.935 21 Q HN 0.584 nan 8.270 nan 0.000 0.455 22 D N -0.874 119.503 120.400 -0.039 0.000 2.149 22 D HA -0.049 5.275 4.640 1.139 0.000 0.201 22 D C 1.401 177.715 176.300 0.024 0.000 0.972 22 D CA 0.695 54.700 54.000 0.007 0.000 0.835 22 D CB 0.113 40.923 40.800 0.016 0.000 0.966 22 D HN 0.245 nan 8.370 nan 0.000 0.476 23 I N 0.008 120.568 120.570 -0.016 0.000 2.315 23 I HA -0.168 4.685 4.170 1.139 0.000 0.248 23 I C 2.357 178.443 176.117 -0.051 0.000 1.117 23 I CA 0.728 62.026 61.300 -0.003 0.000 1.404 23 I CB -0.136 37.895 38.000 0.052 0.000 1.071 23 I HN -0.009 nan 8.210 nan 0.000 0.419 24 R N -0.575 119.832 120.500 -0.155 0.000 2.092 24 R HA -0.174 4.850 4.340 1.139 0.000 0.231 24 R C 2.363 178.652 176.300 -0.018 0.000 1.119 24 R CA 1.115 57.141 56.100 -0.124 0.000 0.970 24 R CB -0.525 29.648 30.300 -0.211 0.000 0.864 24 R HN 0.493 nan 8.270 nan 0.000 0.440 25 H N 0.925 119.945 119.070 -0.083 0.000 2.395 25 H HA -0.019 5.219 4.556 1.138 0.000 0.299 25 H C 1.098 176.398 175.328 -0.046 0.000 1.070 25 H CA 1.182 57.196 56.048 -0.056 0.000 1.356 25 H CB 0.448 30.180 29.762 -0.050 0.000 1.401 25 H HN 0.272 nan 8.280 nan 0.000 0.524 26 E N 0.420 120.604 120.200 -0.027 0.000 2.481 26 E HA 0.129 5.163 4.350 1.139 0.000 0.195 26 E C 0.560 177.118 176.600 -0.070 0.000 1.047 26 E CA -0.094 56.269 56.400 -0.062 0.000 0.867 26 E CB 0.361 30.067 29.700 0.010 0.000 0.858 26 E HN 0.330 nan 8.360 nan 0.000 0.513 27 A N 1.427 124.216 122.820 -0.052 0.000 2.498 27 A HA 0.125 5.128 4.320 1.139 0.000 0.239 27 A C 0.407 177.942 177.584 -0.082 0.000 1.068 27 A CA -0.119 51.905 52.037 -0.022 0.000 0.766 27 A CB 0.420 19.432 19.000 0.021 0.000 1.003 27 A HN 0.019 nan 8.150 nan 0.000 0.497 28 S N 0.881 116.530 115.700 -0.084 0.000 2.572 28 S HA 0.250 5.404 4.470 1.139 0.000 0.279 28 S C -0.155 174.249 174.600 -0.326 0.000 1.341 28 S CA 0.033 58.053 58.200 -0.300 0.000 1.043 28 S CB 0.442 63.454 63.200 -0.313 0.000 0.887 28 S HN 0.717 nan 8.310 nan 0.000 0.516 29 D N 1.127 121.153 120.400 -0.623 0.000 2.542 29 D HA 0.474 5.798 4.640 1.139 0.000 0.252 29 D C -1.338 174.504 176.300 -0.763 0.000 1.222 29 D CA -0.320 53.412 54.000 -0.446 0.000 0.895 29 D CB 0.428 41.088 40.800 -0.234 0.000 1.207 29 D HN 0.294 nan 8.370 nan 0.000 0.558 30 F N 2.172 121.787 119.950 -0.559 0.000 2.579 30 F HA 0.536 5.746 4.527 1.138 0.000 0.324 30 F C -1.702 173.998 175.800 -0.166 0.000 1.058 30 F CA -2.037 55.658 58.000 -0.507 0.000 0.944 30 F CB 1.748 40.229 39.000 -0.865 0.000 1.245 30 F HN 0.094 nan 8.300 nan 0.000 0.477 31 P HA 0.143 nan 4.420 nan 0.000 0.272 31 P C -0.947 176.513 177.300 0.267 0.000 1.223 31 P CA -0.233 62.976 63.100 0.181 0.000 0.784 31 P CB 0.496 32.272 31.700 0.126 0.000 0.923 32 C N 2.177 121.608 119.300 0.217 0.000 2.955 32 C HA 0.284 5.428 4.460 1.139 0.000 0.229 32 C C 1.964 177.013 174.990 0.097 0.000 1.842 32 C CA -0.359 58.778 59.018 0.199 0.000 1.539 32 C CB -1.294 26.570 27.740 0.206 0.000 2.869 32 C HN 0.751 nan 8.230 nan 0.000 0.503 33 R N 0.939 121.486 120.500 0.078 0.000 2.080 33 R HA -0.116 4.908 4.340 1.139 0.000 0.236 33 R C 1.795 178.082 176.300 -0.021 0.000 1.137 33 R CA 1.894 58.012 56.100 0.030 0.000 0.943 33 R CB -0.124 30.197 30.300 0.035 0.000 0.846 33 R HN 0.472 nan 8.270 nan 0.000 0.431 34 V N 0.910 120.810 119.914 -0.024 0.000 2.407 34 V HA -0.215 4.588 4.120 1.139 0.000 0.248 34 V C 2.460 178.351 176.094 -0.338 0.000 1.055 34 V CA 1.839 64.073 62.300 -0.109 0.000 1.049 34 V CB -0.761 31.054 31.823 -0.013 0.000 0.662 34 V HN 0.501 nan 8.190 nan 0.000 0.455 35 A N -0.685 121.969 122.820 -0.276 0.000 1.969 35 A HA -0.132 4.872 4.320 1.139 0.000 0.218 35 A C 2.138 179.566 177.584 -0.260 0.000 1.169 35 A CA 1.276 53.070 52.037 -0.405 0.000 0.635 35 A CB -0.253 18.737 19.000 -0.016 0.000 0.810 35 A HN 0.386 nan 8.150 nan 0.000 0.445 36 K N -0.683 119.637 120.400 -0.133 0.000 2.444 36 K HA 0.205 5.208 4.320 1.139 0.000 0.193 36 K C -0.217 176.332 176.600 -0.086 0.000 1.024 36 K CA -0.230 56.012 56.287 -0.075 0.000 1.077 36 K CB -0.335 32.154 32.500 -0.019 0.000 0.833 36 K HN 0.323 nan 8.250 nan 0.000 0.517 37 L N 1.994 123.137 121.223 -0.132 0.000 2.499 37 L HA 0.046 5.070 4.340 1.139 0.000 0.273 37 L C -1.445 175.369 176.870 -0.093 0.000 1.195 37 L CA -1.299 53.478 54.840 -0.105 0.000 0.882 37 L CB 0.447 42.430 42.059 -0.126 0.000 1.133 37 L HN -0.069 nan 8.230 nan 0.000 0.483 38 P HA -0.230 nan 4.420 nan 0.000 0.217 38 P C 1.033 178.314 177.300 -0.033 0.000 1.151 38 P CA 1.703 64.782 63.100 -0.035 0.000 0.849 38 P CB 0.088 31.775 31.700 -0.020 0.000 0.787 39 K N -1.627 118.750 120.400 -0.037 0.000 2.362 39 K HA -0.028 4.975 4.320 1.139 0.000 0.200 39 K C 0.983 177.569 176.600 -0.023 0.000 1.046 39 K CA 1.212 57.486 56.287 -0.021 0.000 0.952 39 K CB -0.501 31.990 32.500 -0.015 0.000 0.753 39 K HN 0.069 nan 8.250 nan 0.000 0.466 40 N N 0.906 119.560 118.700 -0.075 0.000 2.235 40 N HA 0.044 5.468 4.740 1.139 0.000 0.209 40 N C 0.619 176.104 175.510 -0.043 0.000 1.122 40 N CA 0.200 53.192 53.050 -0.096 0.000 0.845 40 N CB 0.683 38.927 38.487 -0.406 0.000 1.004 40 N HN 0.152 nan 8.380 nan 0.000 0.499 41 K N 1.758 122.143 120.400 -0.024 0.000 2.026 41 K HA -0.086 4.918 4.320 1.139 0.000 0.208 41 K C 1.211 177.826 176.600 0.024 0.000 1.048 41 K CA 1.324 57.610 56.287 -0.002 0.000 0.929 41 K CB -0.088 32.411 32.500 -0.001 0.000 0.713 41 K HN 0.313 nan 8.250 nan 0.000 0.439 42 N N -0.342 118.379 118.700 0.034 0.000 2.521 42 N HA -0.074 5.350 4.740 1.139 0.000 0.188 42 N C 0.715 176.265 175.510 0.068 0.000 1.146 42 N CA 0.590 53.664 53.050 0.041 0.000 0.893 42 N CB 0.083 38.593 38.487 0.038 0.000 0.975 42 N HN 0.101 nan 8.380 nan 0.000 0.451 43 R N -0.704 119.863 120.500 0.111 0.000 2.334 43 R HA 0.218 5.242 4.340 1.139 0.000 0.216 43 R C -0.474 175.922 176.300 0.161 0.000 0.905 43 R CA -0.109 56.094 56.100 0.171 0.000 1.064 43 R CB 0.096 30.574 30.300 0.297 0.000 1.046 43 R HN 0.206 nan 8.270 nan 0.000 0.508 44 N N 0.890 119.658 118.700 0.113 0.000 2.392 44 N HA 0.119 5.543 4.740 1.139 0.000 0.283 44 N C 0.157 175.651 175.510 -0.026 0.000 1.003 44 N CA -0.178 52.919 53.050 0.079 0.000 0.892 44 N CB 2.163 40.712 38.487 0.103 0.000 1.193 44 N HN 0.015 nan 8.380 nan 0.000 0.487 45 R N 2.086 122.516 120.500 -0.117 0.000 2.073 45 R HA 0.021 5.044 4.340 1.139 0.000 0.229 45 R C -0.265 175.745 176.300 -0.484 0.000 1.120 45 R CA 1.333 57.217 56.100 -0.359 0.000 0.967 45 R CB 0.242 30.226 30.300 -0.527 0.000 0.862 45 R HN 0.543 nan 8.270 nan 0.000 0.436 46 Y N -1.777 118.543 120.300 0.034 0.000 2.446 46 Y HA 0.255 5.502 4.550 1.161 0.000 0.345 46 Y C 1.004 176.928 175.900 0.040 0.000 0.984 46 Y CA -1.143 56.980 58.100 0.038 0.000 1.058 46 Y CB 1.989 40.472 38.460 0.039 0.000 1.220 46 Y HN -0.327 nan 8.280 nan 0.000 0.455 47 R N -0.151 120.472 120.500 0.206 0.000 2.189 47 R HA -0.087 4.936 4.340 1.139 0.000 0.218 47 R C 0.591 176.960 176.300 0.115 0.000 1.074 47 R CA 1.488 57.663 56.100 0.126 0.000 0.991 47 R CB -0.634 29.724 30.300 0.096 0.000 0.883 47 R HN 0.877 nan 8.270 nan 0.000 0.457 48 D N -1.077 119.401 120.400 0.130 0.000 2.349 48 D HA 0.045 5.369 4.640 1.139 0.000 0.214 48 D C 0.046 176.396 176.300 0.083 0.000 1.063 48 D CA 0.121 54.176 54.000 0.090 0.000 0.847 48 D CB 0.183 41.022 40.800 0.066 0.000 0.933 48 D HN 0.145 nan 8.370 nan 0.000 0.513 49 V N 0.887 120.870 119.914 0.115 0.000 2.326 49 V HA 0.450 5.254 4.120 1.139 0.000 0.281 49 V C -0.399 175.745 176.094 0.083 0.000 1.015 49 V CA -0.525 61.827 62.300 0.086 0.000 0.823 49 V CB 1.265 33.160 31.823 0.119 0.000 1.009 49 V HN 0.023 nan 8.190 nan 0.000 0.436 50 S N 6.341 122.062 115.700 0.035 0.000 2.549 50 S HA 0.695 5.848 4.470 1.139 0.000 0.280 50 S C -2.843 171.734 174.600 -0.040 0.000 1.109 50 S CA -1.036 57.195 58.200 0.053 0.000 0.905 50 S CB 2.910 66.160 63.200 0.084 0.000 1.081 50 S HN 0.584 nan 8.310 nan 0.000 0.477 51 P HA 0.380 nan 4.420 nan 0.000 0.281 51 P C -0.955 176.363 177.300 0.030 0.000 1.249 51 P CA -0.518 62.536 63.100 -0.077 0.000 0.810 51 P CB 0.418 32.119 31.700 0.001 0.000 1.008 52 F N 0.696 120.669 119.950 0.038 0.000 2.459 52 F HA 0.033 5.246 4.527 1.144 0.000 0.346 52 F C 1.944 177.726 175.800 -0.030 0.000 1.128 52 F CA -0.451 57.564 58.000 0.024 0.000 1.268 52 F CB 0.355 39.332 39.000 -0.039 0.000 1.161 52 F HN 0.285 nan 8.300 nan 0.000 0.583 53 D N 0.422 120.965 120.400 0.239 0.000 2.144 53 D HA -0.200 5.124 4.640 1.139 0.000 0.199 53 D C 1.869 178.227 176.300 0.096 0.000 0.984 53 D CA 1.832 55.918 54.000 0.144 0.000 0.834 53 D CB -0.376 40.503 40.800 0.132 0.000 0.955 53 D HN 0.708 nan 8.370 nan 0.000 0.465 54 H N -0.108 118.988 119.070 0.043 0.000 2.495 54 H HA 0.069 5.309 4.556 1.140 0.000 0.287 54 H C 1.402 176.758 175.328 0.048 0.000 1.033 54 H CA 1.635 57.666 56.048 -0.028 0.000 1.307 54 H CB -0.063 29.567 29.762 -0.220 0.000 1.401 54 H HN 0.025 nan 8.280 nan 0.000 0.555 55 S N 0.067 115.564 115.700 -0.339 0.000 2.701 55 S HA 0.154 5.307 4.470 1.139 0.000 0.242 55 S C 0.674 175.264 174.600 -0.017 0.000 1.025 55 S CA -0.793 57.345 58.200 -0.104 0.000 1.016 55 S CB 0.002 63.159 63.200 -0.072 0.000 0.977 55 S HN 0.603 nan 8.310 nan 0.000 0.546 56 R N 1.320 121.815 120.500 -0.009 0.000 2.594 56 R HA 0.382 5.405 4.340 1.139 0.000 0.272 56 R C -0.322 175.969 176.300 -0.014 0.000 1.074 56 R CA -0.563 55.535 56.100 -0.002 0.000 1.105 56 R CB 0.190 30.518 30.300 0.048 0.000 1.008 56 R HN 0.106 nan 8.270 nan 0.000 0.472 57 I N 2.598 123.132 120.570 -0.061 0.000 2.441 57 I HA 0.144 4.997 4.170 1.139 0.000 0.287 57 I C 0.329 176.399 176.117 -0.079 0.000 1.049 57 I CA -0.293 60.962 61.300 -0.076 0.000 1.381 57 I CB 1.043 38.966 38.000 -0.128 0.000 1.409 57 I HN 0.659 nan 8.210 nan 0.000 0.523 58 K N 6.678 127.058 120.400 -0.033 0.000 2.206 58 K HA 0.568 5.572 4.320 1.139 0.000 0.264 58 K C -0.590 175.990 176.600 -0.033 0.000 0.967 58 K CA -0.743 55.541 56.287 -0.004 0.000 0.844 58 K CB 1.975 34.514 32.500 0.064 0.000 1.099 58 K HN 0.392 nan 8.250 nan 0.000 0.441 59 L N 2.589 123.777 121.223 -0.059 0.000 2.436 59 L HA 0.165 5.189 4.340 1.139 0.000 0.265 59 L C 0.536 177.441 176.870 0.058 0.000 1.168 59 L CA -0.344 54.439 54.840 -0.094 0.000 0.815 59 L CB 0.264 42.266 42.059 -0.096 0.000 1.109 59 L HN 0.624 nan 8.230 nan 0.000 0.462 60 H N 1.427 120.506 119.070 0.014 0.000 2.638 60 H HA 0.146 5.386 4.556 1.140 0.000 0.232 60 H C -0.572 174.772 175.328 0.026 0.000 1.756 60 H CA -0.501 55.562 56.048 0.025 0.000 1.234 60 H CB -0.014 29.773 29.762 0.042 0.000 1.616 60 H HN 0.469 nan 8.280 nan 0.000 0.510 61 Q N -0.436 119.438 119.800 0.123 0.000 2.359 61 Q HA 0.278 5.302 4.340 1.139 0.000 0.274 61 Q C -0.212 175.822 176.000 0.056 0.000 1.074 61 Q CA -0.902 54.947 55.803 0.077 0.000 0.810 61 Q CB 1.865 30.638 28.738 0.059 0.000 1.342 61 Q HN 0.290 nan 8.270 nan 0.000 0.427 62 E N 1.105 121.332 120.200 0.046 0.000 2.347 62 E HA -0.166 4.867 4.350 1.139 0.000 0.196 62 E C 0.615 177.234 176.600 0.031 0.000 1.008 62 E CA 0.740 57.161 56.400 0.035 0.000 0.852 62 E CB 0.287 30.004 29.700 0.029 0.000 0.783 62 E HN 0.671 nan 8.360 nan 0.000 0.505 63 D N 1.112 121.532 120.400 0.033 0.000 2.087 63 D HA -0.106 5.218 4.640 1.139 0.000 0.203 63 D C 0.488 176.803 176.300 0.026 0.000 0.976 63 D CA 0.942 54.960 54.000 0.030 0.000 0.865 63 D CB 0.271 41.093 40.800 0.037 0.000 1.005 63 D HN -0.025 nan 8.370 nan 0.000 0.449 64 N N 0.032 118.743 118.700 0.019 0.000 2.500 64 N HA 0.047 5.471 4.740 1.139 0.000 0.291 64 N C -1.058 174.448 175.510 -0.007 0.000 1.092 64 N CA -0.428 52.631 53.050 0.014 0.000 0.890 64 N CB 1.712 40.206 38.487 0.011 0.000 1.466 64 N HN 0.003 nan 8.380 nan 0.000 0.507 65 D N 1.870 122.285 120.400 0.025 0.000 2.328 65 D HA -0.032 5.292 4.640 1.139 0.000 0.221 65 D C 0.002 176.306 176.300 0.007 0.000 1.072 65 D CA -0.006 54.003 54.000 0.014 0.000 0.850 65 D CB -0.466 40.363 40.800 0.047 0.000 0.922 65 D HN 0.397 nan 8.370 nan 0.000 0.516 66 Y N 0.913 121.147 120.300 -0.110 0.000 2.309 66 Y HA 0.480 5.712 4.550 1.137 0.000 0.327 66 Y C -0.454 175.351 175.900 -0.158 0.000 1.172 66 Y CA -0.805 57.231 58.100 -0.107 0.000 1.280 66 Y CB 0.618 39.035 38.460 -0.073 0.000 1.234 66 Y HN -0.002 nan 8.280 nan 0.000 0.512 67 I N 5.857 125.770 120.570 -1.095 0.000 2.743 67 I HA 0.190 5.043 4.170 1.139 0.000 0.292 67 I C -1.438 174.040 176.117 -1.065 0.000 1.343 67 I CA -0.762 60.020 61.300 -0.863 0.000 1.038 67 I CB 1.495 39.251 38.000 -0.407 0.000 1.311 67 I HN 0.653 nan 8.210 nan 0.000 0.426 68 N N 6.505 124.786 118.700 -0.698 0.000 2.549 68 N HA 0.479 5.903 4.740 1.139 0.000 0.267 68 N C -1.130 174.249 175.510 -0.219 0.000 1.182 68 N CA 0.343 53.193 53.050 -0.333 0.000 1.019 68 N CB 0.334 38.775 38.487 -0.077 0.000 1.380 68 N HN 0.662 nan 8.380 nan 0.000 0.505 69 A N 1.615 124.303 122.820 -0.220 0.000 2.574 69 A HA 0.670 5.674 4.320 1.139 0.000 0.297 69 A C -1.057 176.461 177.584 -0.111 0.000 1.062 69 A CA -0.634 51.310 52.037 -0.154 0.000 0.686 69 A CB 1.248 20.135 19.000 -0.189 0.000 1.285 69 A HN 0.359 nan 8.150 nan 0.000 0.403 70 S N 0.277 115.933 115.700 -0.074 0.000 2.536 70 S HA 0.624 5.777 4.470 1.139 0.000 0.287 70 S C -1.171 173.419 174.600 -0.017 0.000 1.101 70 S CA -0.500 57.679 58.200 -0.036 0.000 0.950 70 S CB 1.608 64.794 63.200 -0.024 0.000 1.056 70 S HN 1.127 nan 8.310 nan 0.000 0.481 71 L N 3.913 125.135 121.223 -0.002 0.000 2.255 71 L HA 0.515 5.538 4.340 1.139 0.000 0.289 71 L C -1.144 175.665 176.870 -0.102 0.000 1.046 71 L CA -0.331 54.488 54.840 -0.035 0.000 0.816 71 L CB 0.136 42.173 42.059 -0.036 0.000 1.197 71 L HN 0.510 nan 8.230 nan 0.000 0.427 72 I N 5.223 125.709 120.570 -0.139 0.000 2.291 72 I HA 0.260 5.113 4.170 1.139 0.000 0.290 72 I C 0.198 176.025 176.117 -0.483 0.000 1.050 72 I CA -0.189 60.895 61.300 -0.361 0.000 1.245 72 I CB 0.396 38.396 38.000 -0.001 0.000 1.405 72 I HN 0.640 nan 8.210 nan 0.000 0.478 73 K N 7.339 127.141 120.400 -0.996 0.000 2.299 73 K HA 0.385 5.389 4.320 1.139 0.000 0.268 73 K C -0.607 175.751 176.600 -0.402 0.000 1.075 73 K CA -0.621 55.340 56.287 -0.543 0.000 0.936 73 K CB 0.672 32.967 32.500 -0.343 0.000 1.228 73 K HN 0.371 nan 8.250 nan 0.000 0.454 74 M N 3.832 123.322 119.600 -0.184 0.000 2.261 74 M HA 0.072 5.236 4.480 1.139 0.000 0.349 74 M C 0.962 177.253 176.300 -0.015 0.000 1.305 74 M CA 0.167 55.449 55.300 -0.030 0.000 1.240 74 M CB 0.536 33.165 32.600 0.048 0.000 1.394 74 M HN 0.694 nan 8.290 nan 0.000 0.438 75 E N 2.627 122.845 120.200 0.030 0.000 2.023 75 E HA -0.231 4.803 4.350 1.139 0.000 0.196 75 E C 1.430 178.043 176.600 0.022 0.000 1.003 75 E CA 1.755 58.174 56.400 0.031 0.000 0.809 75 E CB 0.285 30.026 29.700 0.068 0.000 0.755 75 E HN 0.751 nan 8.360 nan 0.000 0.449 76 E N -0.648 119.574 120.200 0.037 0.000 2.106 76 E HA -0.142 4.891 4.350 1.139 0.000 0.192 76 E C 1.740 178.350 176.600 0.018 0.000 0.984 76 E CA 0.801 57.219 56.400 0.030 0.000 0.806 76 E CB -0.041 29.683 29.700 0.041 0.000 0.750 76 E HN 0.309 nan 8.360 nan 0.000 0.458 77 A N 0.219 123.051 122.820 0.019 0.000 2.167 77 A HA -0.068 4.936 4.320 1.139 0.000 0.214 77 A C 0.740 178.311 177.584 -0.023 0.000 1.151 77 A CA 0.521 52.562 52.037 0.008 0.000 0.735 77 A CB -0.090 18.928 19.000 0.029 0.000 0.802 77 A HN 0.372 nan 8.150 nan 0.000 0.467 78 Q N -2.000 117.779 119.800 -0.035 0.000 2.463 78 Q HA -0.216 4.808 4.340 1.139 0.000 0.299 78 Q C -0.125 175.811 176.000 -0.107 0.000 1.353 78 Q CA 1.062 56.829 55.803 -0.059 0.000 0.828 78 Q CB -1.255 27.458 28.738 -0.043 0.000 1.157 78 Q HN 0.690 nan 8.270 nan 0.000 0.436 79 R N -0.440 119.967 120.500 -0.156 0.000 2.626 79 R HA 0.615 5.638 4.340 1.139 0.000 0.274 79 R C -1.495 174.555 176.300 -0.416 0.000 1.031 79 R CA -0.291 55.629 56.100 -0.299 0.000 0.898 79 R CB 2.046 32.131 30.300 -0.357 0.000 1.222 79 R HN 0.049 nan 8.270 nan 0.000 0.455 80 S N 2.190 117.596 115.700 -0.490 0.000 2.536 80 S HA 0.667 5.820 4.470 1.139 0.000 0.298 80 S C -1.679 172.588 174.600 -0.556 0.000 1.083 80 S CA -0.495 57.447 58.200 -0.429 0.000 0.995 80 S CB 0.932 63.991 63.200 -0.235 0.000 1.058 80 S HN 0.433 nan 8.310 nan 0.000 0.488 81 Y N 0.547 120.797 120.300 -0.083 0.000 2.524 81 Y HA 0.594 5.830 4.550 1.145 0.000 0.347 81 Y C -0.369 175.491 175.900 -0.068 0.000 1.005 81 Y CA -0.940 57.133 58.100 -0.045 0.000 1.025 81 Y CB 1.033 39.494 38.460 0.002 0.000 1.275 81 Y HN 0.431 nan 8.280 nan 0.000 0.460 82 I N 4.205 124.834 120.570 0.099 0.000 2.355 82 I HA 0.326 5.179 4.170 1.139 0.000 0.288 82 I C -0.977 175.151 176.117 0.018 0.000 0.999 82 I CA -0.446 60.859 61.300 0.008 0.000 1.163 82 I CB 0.868 38.824 38.000 -0.074 0.000 1.316 82 I HN 0.351 nan 8.210 nan 0.000 0.454 83 L N 5.869 127.097 121.223 0.007 0.000 2.296 83 L HA 0.583 5.607 4.340 1.139 0.000 0.286 83 L C 0.022 176.877 176.870 -0.025 0.000 1.023 83 L CA -0.204 54.635 54.840 -0.002 0.000 0.812 83 L CB 1.668 43.721 42.059 -0.010 0.000 1.223 83 L HN 0.538 nan 8.230 nan 0.000 0.421 84 T N 1.481 116.034 114.554 -0.003 0.000 2.865 84 T HA 0.367 5.400 4.350 1.139 0.000 0.294 84 T C -0.707 173.993 174.700 0.000 0.000 1.119 84 T CA -0.574 61.512 62.100 -0.024 0.000 1.007 84 T CB 1.976 70.817 68.868 -0.045 0.000 1.225 84 T HN 0.702 nan 8.240 nan 0.000 0.515 85 Q N 0.994 120.772 119.800 -0.038 0.000 2.396 85 Q HA 0.575 5.598 4.340 1.139 0.000 0.221 85 Q C 0.506 176.427 176.000 -0.133 0.000 1.025 85 Q CA -0.866 54.919 55.803 -0.029 0.000 0.946 85 Q CB 0.130 28.852 28.738 -0.028 0.000 1.224 85 Q HN 0.737 nan 8.270 nan 0.000 0.539 86 G N 2.048 110.792 108.800 -0.093 0.000 2.354 86 G HA2 0.282 4.926 3.960 1.139 0.000 0.266 86 G HA3 0.282 4.926 3.960 1.139 0.000 0.266 86 G C -2.221 172.504 174.900 -0.292 0.000 1.242 86 G CA -1.027 43.944 45.100 -0.215 0.000 0.923 86 G HN 0.547 nan 8.290 nan 0.000 0.476 87 P HA 0.044 nan 4.420 nan 0.000 0.267 87 P C 0.152 177.344 177.300 -0.180 0.000 1.200 87 P CA 0.027 62.912 63.100 -0.359 0.000 0.772 87 P CB 1.220 32.565 31.700 -0.593 0.000 0.855 88 L N 4.712 125.863 121.223 -0.120 0.000 2.454 88 L HA 0.243 5.267 4.340 1.139 0.000 0.256 88 L C -1.058 175.788 176.870 -0.040 0.000 1.136 88 L CA -2.045 52.753 54.840 -0.070 0.000 0.804 88 L CB 0.260 42.286 42.059 -0.055 0.000 1.181 88 L HN 0.205 nan 8.230 nan 0.000 0.469 89 P HA -0.137 nan 4.420 nan 0.000 0.219 89 P C 0.585 177.888 177.300 0.004 0.000 1.146 89 P CA 1.110 64.213 63.100 0.005 0.000 0.808 89 P CB 0.028 31.728 31.700 0.001 0.000 0.779 90 N N -1.843 116.848 118.700 -0.014 0.000 2.353 90 N HA -0.012 5.412 4.740 1.139 0.000 0.185 90 N C 0.779 176.214 175.510 -0.125 0.000 1.098 90 N CA 1.014 54.045 53.050 -0.031 0.000 0.872 90 N CB -0.902 37.590 38.487 0.008 0.000 0.970 90 N HN 0.158 nan 8.380 nan 0.000 0.467 91 T N -4.094 110.396 114.554 -0.107 0.000 3.085 91 T HA 0.227 5.260 4.350 1.139 0.000 0.264 91 T C 1.519 176.117 174.700 -0.171 0.000 1.019 91 T CA -0.293 61.717 62.100 -0.150 0.000 0.910 91 T CB -0.863 68.036 68.868 0.052 0.000 1.059 91 T HN 0.104 nan 8.240 nan 0.000 0.542 92 C N 1.574 120.800 119.300 -0.123 0.000 2.435 92 C HA 0.180 5.324 4.460 1.139 0.000 0.279 92 C C 3.026 177.863 174.990 -0.255 0.000 1.321 92 C CA 0.809 59.770 59.018 -0.095 0.000 1.752 92 C CB -1.333 26.520 27.740 0.189 0.000 1.959 92 C HN 0.779 nan 8.230 nan 0.000 0.500 93 G N -0.605 108.052 108.800 -0.238 0.000 2.403 93 G HA2 -0.164 4.480 3.960 1.139 0.000 0.216 93 G HA3 -0.164 4.480 3.960 1.139 0.000 0.216 93 G C 1.124 175.954 174.900 -0.116 0.000 1.154 93 G CA 0.656 45.614 45.100 -0.237 0.000 0.784 93 G HN 0.718 nan 8.290 nan 0.000 0.538 94 H N -1.224 117.814 119.070 -0.052 0.000 2.357 94 H HA -0.005 5.234 4.556 1.138 0.000 0.301 94 H C 2.188 177.438 175.328 -0.129 0.000 1.082 94 H CA 1.002 57.006 56.048 -0.073 0.000 1.342 94 H CB -0.121 29.596 29.762 -0.074 0.000 1.389 94 H HN 0.354 nan 8.280 nan 0.000 0.511 95 F N 0.444 120.254 119.950 -0.234 0.000 2.069 95 F HA -0.255 4.956 4.527 1.140 0.000 0.298 95 F C 1.536 177.048 175.800 -0.479 0.000 1.113 95 F CA 1.487 59.207 58.000 -0.466 0.000 1.214 95 F CB -0.398 38.156 39.000 -0.743 0.000 0.978 95 F HN 0.117 nan 8.300 nan 0.000 0.474 96 W N 0.715 121.959 121.300 -0.092 0.000 2.519 96 W HA -0.051 5.294 4.660 1.142 0.000 0.266 96 W C 2.483 178.952 176.519 -0.084 0.000 1.253 96 W CA 0.986 58.254 57.345 -0.128 0.000 1.274 96 W CB -0.381 28.965 29.460 -0.191 0.000 1.114 96 W HN 0.139 nan 8.180 nan 0.000 0.596 97 E N 0.655 120.901 120.200 0.076 0.000 2.072 97 E HA -0.247 4.787 4.350 1.139 0.000 0.190 97 E C 2.144 178.746 176.600 0.003 0.000 0.982 97 E CA 1.271 57.716 56.400 0.076 0.000 0.803 97 E CB -0.273 29.457 29.700 0.050 0.000 0.755 97 E HN 0.291 nan 8.360 nan 0.000 0.453 98 M N 0.324 119.840 119.600 -0.141 0.000 2.117 98 M HA -0.146 5.017 4.480 1.139 0.000 0.262 98 M C 2.012 178.177 176.300 -0.225 0.000 1.065 98 M CA 1.235 56.393 55.300 -0.237 0.000 1.114 98 M CB 0.095 32.486 32.600 -0.347 0.000 1.361 98 M HN 0.042 nan 8.290 nan 0.000 0.408 99 V N -0.015 119.745 119.914 -0.257 0.000 2.343 99 V HA -0.304 4.499 4.120 1.139 0.000 0.247 99 V C 2.127 178.218 176.094 -0.004 0.000 1.051 99 V CA 2.070 64.272 62.300 -0.163 0.000 1.036 99 V CB -1.069 30.690 31.823 -0.107 0.000 0.654 99 V HN 0.747 nan 8.190 nan 0.000 0.451 100 W N 1.288 122.575 121.300 -0.021 0.000 2.380 100 W HA -0.159 5.184 4.660 1.138 0.000 0.317 100 W C 2.410 178.914 176.519 -0.025 0.000 1.196 100 W CA 2.084 59.434 57.345 0.008 0.000 1.307 100 W CB -0.282 29.198 29.460 0.032 0.000 1.157 100 W HN 0.343 nan 8.180 nan 0.000 0.483 101 E N -0.214 120.045 120.200 0.098 0.000 2.118 101 E HA -0.266 4.768 4.350 1.139 0.000 0.195 101 E C 1.926 178.473 176.600 -0.087 0.000 0.992 101 E CA 1.249 57.639 56.400 -0.017 0.000 0.804 101 E CB -0.326 29.221 29.700 -0.256 0.000 0.741 101 E HN 0.222 nan 8.360 nan 0.000 0.458 102 Q N 0.255 119.978 119.800 -0.128 0.000 2.444 102 Q HA 0.021 5.045 4.340 1.139 0.000 0.206 102 Q C 0.016 175.948 176.000 -0.115 0.000 0.948 102 Q CA 0.304 56.041 55.803 -0.111 0.000 0.946 102 Q CB 0.266 28.925 28.738 -0.131 0.000 1.027 102 Q HN 0.240 nan 8.270 nan 0.000 0.513 103 K N 0.217 120.515 120.400 -0.170 0.000 3.069 103 K HA -0.119 4.885 4.320 1.139 0.000 0.267 103 K C -0.472 176.048 176.600 -0.134 0.000 1.082 103 K CA 0.383 56.551 56.287 -0.198 0.000 0.782 103 K CB -1.936 30.476 32.500 -0.146 0.000 1.230 103 K HN 0.075 nan 8.250 nan 0.000 0.488 104 S N 0.427 116.052 115.700 -0.125 0.000 2.572 104 S HA 0.098 5.252 4.470 1.139 0.000 0.279 104 S C 1.225 175.762 174.600 -0.105 0.000 1.341 104 S CA -0.571 57.573 58.200 -0.092 0.000 1.043 104 S CB 1.529 64.673 63.200 -0.094 0.000 0.887 104 S HN 0.299 nan 8.310 nan 0.000 0.516 105 R N 0.809 121.229 120.500 -0.133 0.000 2.344 105 R HA 0.190 5.214 4.340 1.139 0.000 0.209 105 R C 0.525 176.807 176.300 -0.030 0.000 0.886 105 R CA 0.160 56.142 56.100 -0.198 0.000 1.040 105 R CB 0.467 30.406 30.300 -0.601 0.000 1.114 105 R HN 0.737 nan 8.270 nan 0.000 0.547 106 G N 0.300 109.128 108.800 0.047 0.000 2.620 106 G HA2 0.501 5.144 3.960 1.139 0.000 0.301 106 G HA3 0.501 5.144 3.960 1.139 0.000 0.301 106 G C -1.611 173.397 174.900 0.180 0.000 1.347 106 G CA -0.288 44.920 45.100 0.180 0.000 0.971 106 G HN -0.046 nan 8.290 nan 0.000 0.488 107 V N 1.420 121.487 119.914 0.254 0.000 2.483 107 V HA 0.458 5.262 4.120 1.139 0.000 0.297 107 V C -0.351 175.842 176.094 0.165 0.000 1.027 107 V CA -0.712 61.731 62.300 0.239 0.000 0.855 107 V CB 1.698 33.775 31.823 0.424 0.000 0.995 107 V HN 0.585 nan 8.190 nan 0.000 0.424 108 V N 6.093 126.033 119.914 0.043 0.000 2.347 108 V HA 0.474 5.278 4.120 1.139 0.000 0.280 108 V C -0.047 175.885 176.094 -0.269 0.000 1.021 108 V CA -0.308 61.931 62.300 -0.102 0.000 0.847 108 V CB 1.439 33.037 31.823 -0.374 0.000 0.990 108 V HN 0.915 nan 8.190 nan 0.000 0.444 109 M N 5.860 125.263 119.600 -0.328 0.000 2.149 109 M HA 0.496 5.660 4.480 1.139 0.000 0.342 109 M C -0.384 175.750 176.300 -0.276 0.000 1.068 109 M CA -0.390 54.565 55.300 -0.575 0.000 0.991 109 M CB 1.090 33.333 32.600 -0.596 0.000 1.596 109 M HN 0.579 nan 8.290 nan 0.000 0.439 110 L N 4.121 125.123 121.223 -0.368 0.000 2.728 110 L HA 0.297 5.321 4.340 1.139 0.000 0.238 110 L C -0.025 176.732 176.870 -0.188 0.000 1.143 110 L CA -0.253 54.426 54.840 -0.268 0.000 0.937 110 L CB -0.666 41.049 42.059 -0.573 0.000 1.225 110 L HN 0.755 nan 8.230 nan 0.000 0.507 111 N N -1.011 117.641 118.700 -0.079 0.000 2.966 111 N HA 0.586 6.010 4.740 1.139 0.000 0.314 111 N C -0.591 175.067 175.510 0.246 0.000 1.397 111 N CA -1.018 52.052 53.050 0.034 0.000 0.776 111 N CB 1.267 39.746 38.487 -0.013 0.000 1.576 111 N HN -0.131 nan 8.380 nan 0.000 0.592 112 R N -0.481 120.159 120.500 0.233 0.000 2.832 112 R HA 0.415 5.439 4.340 1.139 0.000 0.271 112 R C 0.483 176.925 176.300 0.238 0.000 0.996 112 R CA -0.971 55.315 56.100 0.310 0.000 0.977 112 R CB 1.927 32.363 30.300 0.226 0.000 1.168 112 R HN 0.373 nan 8.270 nan 0.000 0.482 113 V N 1.280 121.347 119.914 0.254 0.000 2.332 113 V HA -0.158 4.646 4.120 1.139 0.000 0.248 113 V C 0.995 177.158 176.094 0.115 0.000 1.055 113 V CA 1.658 64.062 62.300 0.172 0.000 1.038 113 V CB -0.190 31.701 31.823 0.114 0.000 0.651 113 V HN 0.620 nan 8.190 nan 0.000 0.450 114 M N 0.151 119.816 119.600 0.109 0.000 2.142 114 M HA 0.418 5.582 4.480 1.139 0.000 0.299 114 M C -1.222 175.132 176.300 0.089 0.000 0.960 114 M CA -0.153 55.197 55.300 0.083 0.000 0.920 114 M CB 1.601 34.238 32.600 0.061 0.000 1.541 114 M HN 0.164 nan 8.290 nan 0.000 0.429 115 E N 4.126 124.378 120.200 0.086 0.000 2.234 115 E HA 0.346 5.379 4.350 1.139 0.000 0.266 115 E C -0.921 175.725 176.600 0.077 0.000 0.877 115 E CA -0.746 55.704 56.400 0.083 0.000 0.758 115 E CB 1.711 31.461 29.700 0.084 0.000 1.170 115 E HN 0.624 nan 8.360 nan 0.000 0.415 116 K N 1.411 121.853 120.400 0.070 0.000 3.077 116 K HA -0.270 4.733 4.320 1.139 0.000 0.264 116 K C 0.588 177.222 176.600 0.056 0.000 1.008 116 K CA 0.555 56.880 56.287 0.062 0.000 0.740 116 K CB -1.586 30.955 32.500 0.069 0.000 1.273 116 K HN 1.101 nan 8.250 nan 0.000 0.477 117 G N -0.555 108.276 108.800 0.052 0.000 2.168 117 G HA2 -0.357 4.287 3.960 1.139 0.000 0.257 117 G HA3 -0.357 4.287 3.960 1.139 0.000 0.257 117 G C -0.088 174.840 174.900 0.047 0.000 0.997 117 G CA 0.595 45.721 45.100 0.044 0.000 0.708 117 G HN 0.579 nan 8.290 nan 0.000 0.520 118 S N -1.041 114.694 115.700 0.057 0.000 2.548 118 S HA 0.718 5.871 4.470 1.139 0.000 0.286 118 S C 0.164 174.801 174.600 0.063 0.000 1.098 118 S CA -0.853 57.383 58.200 0.060 0.000 0.930 118 S CB 0.969 64.214 63.200 0.076 0.000 1.070 118 S HN 0.586 nan 8.310 nan 0.000 0.480 119 L N 4.882 126.135 121.223 0.051 0.000 2.433 119 L HA 0.351 5.374 4.340 1.139 0.000 0.275 119 L C 1.048 177.950 176.870 0.054 0.000 1.128 119 L CA -0.253 54.614 54.840 0.045 0.000 0.875 119 L CB 0.390 42.463 42.059 0.023 0.000 1.171 119 L HN 0.607 nan 8.230 nan 0.000 0.463 120 K N 1.674 122.117 120.400 0.072 0.000 2.367 120 K HA 0.227 5.231 4.320 1.139 0.000 0.195 120 K C -0.142 176.501 176.600 0.070 0.000 1.060 120 K CA 0.251 56.591 56.287 0.088 0.000 1.022 120 K CB 0.705 33.271 32.500 0.109 0.000 0.894 120 K HN 0.610 nan 8.250 nan 0.000 0.540 121 C N 0.194 119.540 119.300 0.077 0.000 3.241 121 C HA 0.686 5.829 4.460 1.139 0.000 0.348 121 C C -0.895 174.149 174.990 0.091 0.000 1.180 121 C CA -0.922 58.149 59.018 0.088 0.000 1.273 121 C CB 0.995 28.852 27.740 0.195 0.000 1.620 121 C HN 0.442 nan 8.230 nan 0.000 0.510 122 A N 2.866 125.732 122.820 0.077 0.000 2.304 122 A HA 0.585 5.588 4.320 1.139 0.000 0.271 122 A C -0.053 177.594 177.584 0.104 0.000 1.091 122 A CA -0.016 52.061 52.037 0.067 0.000 0.812 122 A CB 0.333 19.361 19.000 0.046 0.000 1.056 122 A HN 0.957 nan 8.150 nan 0.000 0.489 123 Q N 1.001 120.774 119.800 -0.043 0.000 2.664 123 Q HA 0.242 5.265 4.340 1.139 0.000 0.223 123 Q C -0.146 175.777 176.000 -0.129 0.000 1.298 123 Q CA 0.253 55.879 55.803 -0.296 0.000 0.965 123 Q CB -0.613 27.912 28.738 -0.355 0.000 1.510 123 Q HN 0.711 nan 8.270 nan 0.000 0.567 124 Y N 0.943 121.274 120.300 0.051 0.000 2.529 124 Y HA 0.268 5.498 4.550 1.135 0.000 0.290 124 Y C -0.429 175.822 175.900 0.585 0.000 1.177 124 Y CA -1.018 57.266 58.100 0.307 0.000 1.305 124 Y CB -0.328 38.204 38.460 0.120 0.000 1.047 124 Y HN 0.398 nan 8.280 nan 0.000 0.522 125 W N 0.779 122.028 121.300 -0.084 0.000 2.864 125 W HA 0.771 6.111 4.660 1.133 0.000 0.343 125 W C -3.166 173.297 176.519 -0.095 0.000 1.109 125 W CA -3.180 54.120 57.345 -0.075 0.000 1.192 125 W CB 0.921 30.190 29.460 -0.317 0.000 1.426 125 W HN -0.333 nan 8.180 nan 0.000 0.529 126 P HA 0.095 nan 4.420 nan 0.000 0.280 126 P C -0.275 176.936 177.300 -0.149 0.000 1.244 126 P CA 0.220 63.226 63.100 -0.157 0.000 0.784 126 P CB 1.898 33.551 31.700 -0.077 0.000 0.913 127 Q N 1.081 120.752 119.800 -0.215 0.000 2.398 127 Q HA 0.044 5.067 4.340 1.139 0.000 0.204 127 Q C 0.199 176.177 176.000 -0.037 0.000 0.932 127 Q CA 0.953 56.685 55.803 -0.119 0.000 0.916 127 Q CB 0.214 28.851 28.738 -0.168 0.000 1.024 127 Q HN 0.473 nan 8.270 nan 0.000 0.504 128 K N 0.515 120.883 120.400 -0.054 0.000 2.378 128 K HA 0.097 5.100 4.320 1.139 0.000 0.252 128 K C 0.338 176.919 176.600 -0.032 0.000 0.931 128 K CA -0.322 55.944 56.287 -0.036 0.000 0.794 128 K CB 1.495 33.967 32.500 -0.047 0.000 1.181 128 K HN -0.026 nan 8.250 nan 0.000 0.425 129 E N 2.000 122.189 120.200 -0.019 0.000 2.268 129 E HA -0.193 4.840 4.350 1.139 0.000 0.195 129 E C 0.086 176.668 176.600 -0.031 0.000 0.995 129 E CA 1.399 57.787 56.400 -0.020 0.000 0.836 129 E CB 0.124 29.817 29.700 -0.011 0.000 0.763 129 E HN 0.571 nan 8.360 nan 0.000 0.491 130 E N 0.881 121.061 120.200 -0.034 0.000 2.442 130 E HA 0.071 5.104 4.350 1.139 0.000 0.195 130 E C 0.409 176.979 176.600 -0.051 0.000 1.030 130 E CA 0.433 56.810 56.400 -0.038 0.000 0.869 130 E CB 0.207 29.887 29.700 -0.034 0.000 0.857 130 E HN -0.053 nan 8.360 nan 0.000 0.505 131 K N 2.289 122.653 120.400 -0.060 0.000 2.459 131 K HA 0.169 5.173 4.320 1.139 0.000 0.218 131 K C -0.830 175.714 176.600 -0.095 0.000 1.067 131 K CA -0.210 56.031 56.287 -0.078 0.000 1.045 131 K CB 0.627 33.077 32.500 -0.083 0.000 1.623 131 K HN 0.128 nan 8.250 nan 0.000 0.509 132 E N 1.108 121.251 120.200 -0.096 0.000 2.392 132 E HA 0.226 5.259 4.350 1.139 0.000 0.259 132 E C 0.074 176.572 176.600 -0.169 0.000 1.108 132 E CA -0.046 56.286 56.400 -0.114 0.000 0.916 132 E CB 0.692 30.333 29.700 -0.098 0.000 0.989 132 E HN 0.203 nan 8.360 nan 0.000 0.432 133 M N 1.724 121.191 119.600 -0.222 0.000 2.268 133 M HA 0.408 5.572 4.480 1.139 0.000 0.344 133 M C -0.740 175.251 176.300 -0.516 0.000 1.106 133 M CA -0.357 54.700 55.300 -0.405 0.000 1.010 133 M CB 1.002 33.309 32.600 -0.490 0.000 1.649 133 M HN 0.372 nan 8.290 nan 0.000 0.443 134 I N 3.088 123.331 120.570 -0.545 0.000 2.389 134 I HA 0.337 5.190 4.170 1.139 0.000 0.288 134 I C -1.194 174.610 176.117 -0.523 0.000 0.999 134 I CA -0.371 60.688 61.300 -0.401 0.000 1.129 134 I CB 1.230 39.109 38.000 -0.203 0.000 1.288 134 I HN 0.548 nan 8.210 nan 0.000 0.444 135 F N 5.218 125.154 119.950 -0.025 0.000 2.309 135 F HA 0.310 5.520 4.527 1.139 0.000 0.366 135 F C 1.471 177.264 175.800 -0.012 0.000 1.104 135 F CA -0.428 57.572 58.000 -0.000 0.000 1.179 135 F CB 0.473 39.500 39.000 0.045 0.000 1.437 135 F HN 0.529 nan 8.300 nan 0.000 0.528 136 E N 1.319 121.565 120.200 0.076 0.000 2.160 136 E HA -0.233 4.801 4.350 1.139 0.000 0.195 136 E C 1.715 178.351 176.600 0.060 0.000 0.991 136 E CA 1.579 58.004 56.400 0.042 0.000 0.810 136 E CB 0.051 29.756 29.700 0.008 0.000 0.742 136 E HN 0.705 nan 8.360 nan 0.000 0.466 137 D N 0.011 120.462 120.400 0.085 0.000 2.117 137 D HA -0.147 5.176 4.640 1.139 0.000 0.198 137 D C 1.860 178.209 176.300 0.082 0.000 0.982 137 D CA 1.918 55.964 54.000 0.077 0.000 0.828 137 D CB -0.590 40.255 40.800 0.075 0.000 0.967 137 D HN 0.207 nan 8.370 nan 0.000 0.464 138 T N -3.535 111.079 114.554 0.099 0.000 3.069 138 T HA 0.086 5.119 4.350 1.139 0.000 0.252 138 T C 0.685 175.408 174.700 0.038 0.000 1.053 138 T CA 0.040 62.187 62.100 0.077 0.000 0.964 138 T CB -0.682 68.238 68.868 0.087 0.000 1.005 138 T HN 0.344 nan 8.240 nan 0.000 0.532 139 N N 0.818 119.546 118.700 0.046 0.000 2.727 139 N HA -0.122 5.301 4.740 1.139 0.000 0.251 139 N C -1.138 174.354 175.510 -0.030 0.000 1.040 139 N CA 0.037 53.088 53.050 0.002 0.000 0.712 139 N CB -1.021 37.448 38.487 -0.029 0.000 0.912 139 N HN 0.537 nan 8.380 nan 0.000 0.545 140 L N 0.459 121.714 121.223 0.054 0.000 2.354 140 L HA 0.545 5.569 4.340 1.139 0.000 0.264 140 L C -0.025 176.914 176.870 0.115 0.000 1.008 140 L CA -0.745 54.125 54.840 0.050 0.000 0.819 140 L CB 2.136 44.259 42.059 0.107 0.000 1.339 140 L HN 0.041 nan 8.230 nan 0.000 0.420 141 K N 2.197 122.613 120.400 0.026 0.000 2.378 141 K HA 0.684 5.687 4.320 1.139 0.000 0.252 141 K C -1.950 174.628 176.600 -0.036 0.000 0.931 141 K CA -0.675 55.600 56.287 -0.020 0.000 0.794 141 K CB 2.269 34.734 32.500 -0.059 0.000 1.181 141 K HN 0.409 nan 8.250 nan 0.000 0.425 142 L N 2.742 123.924 121.223 -0.068 0.000 2.381 142 L HA 0.533 5.557 4.340 1.139 0.000 0.274 142 L C -1.459 175.345 176.870 -0.109 0.000 0.988 142 L CA 0.104 54.865 54.840 -0.131 0.000 0.824 142 L CB 2.295 44.232 42.059 -0.204 0.000 1.263 142 L HN 0.678 nan 8.230 nan 0.000 0.410 143 T N 4.846 119.346 114.554 -0.091 0.000 2.861 143 T HA 0.472 5.506 4.350 1.139 0.000 0.287 143 T C -0.998 173.679 174.700 -0.038 0.000 1.003 143 T CA -0.456 61.609 62.100 -0.060 0.000 0.977 143 T CB 1.633 70.474 68.868 -0.046 0.000 0.996 143 T HN 0.519 nan 8.240 nan 0.000 0.448 144 L N 4.346 125.560 121.223 -0.015 0.000 2.313 144 L HA 0.344 5.367 4.340 1.139 0.000 0.282 144 L C 0.541 177.412 176.870 0.001 0.000 1.092 144 L CA -0.026 54.821 54.840 0.012 0.000 0.831 144 L CB -0.123 41.961 42.059 0.042 0.000 1.159 144 L HN 0.605 nan 8.230 nan 0.000 0.442 145 I N 2.285 122.855 120.570 0.000 0.000 2.556 145 I HA 0.166 5.019 4.170 1.139 0.000 0.251 145 I C 0.788 176.905 176.117 0.000 0.000 1.105 145 I CA 1.046 62.344 61.300 -0.002 0.000 1.436 145 I CB -0.851 37.147 38.000 -0.004 0.000 1.139 145 I HN 0.797 nan 8.210 nan 0.000 0.438 146 S N 0.689 116.390 115.700 0.002 0.000 2.615 146 S HA 0.564 5.718 4.470 1.139 0.000 0.268 146 S C -1.138 173.464 174.600 0.003 0.000 1.146 146 S CA -0.915 57.286 58.200 0.002 0.000 0.818 146 S CB 2.378 65.575 63.200 -0.004 0.000 1.111 146 S HN 0.295 nan 8.310 nan 0.000 0.465 147 E N 0.011 120.213 120.200 0.002 0.000 2.308 147 E HA 0.609 5.642 4.350 1.139 0.000 0.275 147 E C -2.122 174.466 176.600 -0.019 0.000 0.890 147 E CA -0.752 55.648 56.400 0.000 0.000 0.754 147 E CB 1.904 31.622 29.700 0.031 0.000 1.207 147 E HN 0.412 nan 8.360 nan 0.000 0.426 148 D N 3.392 123.768 120.400 -0.040 0.000 2.464 148 D HA 0.318 5.642 4.640 1.139 0.000 0.243 148 D C -0.976 175.250 176.300 -0.124 0.000 1.104 148 D CA -0.462 53.498 54.000 -0.067 0.000 0.883 148 D CB 0.677 41.444 40.800 -0.055 0.000 1.050 148 D HN 0.485 nan 8.370 nan 0.000 0.524 149 I N 3.783 124.281 120.570 -0.119 0.000 2.371 149 I HA 0.245 5.099 4.170 1.139 0.000 0.290 149 I C 0.858 176.837 176.117 -0.229 0.000 1.028 149 I CA -0.510 60.692 61.300 -0.162 0.000 1.345 149 I CB 0.728 38.675 38.000 -0.088 0.000 1.407 149 I HN -0.006 nan 8.210 nan 0.000 0.501 150 K N 3.068 123.237 120.400 -0.385 0.000 2.354 150 K HA 0.383 5.387 4.320 1.139 0.000 0.238 150 K C 1.074 177.523 176.600 -0.252 0.000 1.068 150 K CA -0.496 55.552 56.287 -0.399 0.000 0.925 150 K CB 1.300 33.315 32.500 -0.808 0.000 1.286 150 K HN 0.585 nan 8.250 nan 0.000 0.500 151 S N -0.413 115.225 115.700 -0.103 0.000 2.383 151 S HA -0.176 4.978 4.470 1.139 0.000 0.227 151 S C 1.686 176.338 174.600 0.088 0.000 1.026 151 S CA 1.539 59.761 58.200 0.036 0.000 0.981 151 S CB -0.459 62.827 63.200 0.143 0.000 0.818 151 S HN 0.690 nan 8.310 nan 0.000 0.472 152 Y N -0.021 120.249 120.300 -0.049 0.000 2.453 152 Y HA 0.555 5.786 4.550 1.136 0.000 0.247 152 Y C 0.238 176.063 175.900 -0.126 0.000 1.124 152 Y CA -1.528 56.523 58.100 -0.082 0.000 1.243 152 Y CB -0.029 38.371 38.460 -0.100 0.000 1.213 152 Y HN 0.411 nan 8.280 nan 0.000 0.523 153 Y N -1.412 118.514 120.300 -0.624 0.000 2.625 153 Y HA 0.857 6.089 4.550 1.137 0.000 0.338 153 Y C -1.309 174.464 175.900 -0.213 0.000 1.123 153 Y CA -1.525 56.301 58.100 -0.457 0.000 1.046 153 Y CB 1.623 39.781 38.460 -0.503 0.000 1.299 153 Y HN -0.150 nan 8.280 nan 0.000 0.464 154 T N 2.122 116.661 114.554 -0.026 0.000 2.916 154 T HA 0.562 5.595 4.350 1.139 0.000 0.298 154 T C -1.507 173.252 174.700 0.099 0.000 1.031 154 T CA -0.725 61.339 62.100 -0.060 0.000 0.993 154 T CB 1.755 70.608 68.868 -0.025 0.000 1.045 154 T HN 0.608 nan 8.240 nan 0.000 0.454 155 V N 3.916 123.836 119.914 0.010 0.000 2.384 155 V HA 0.532 5.335 4.120 1.139 0.000 0.287 155 V C 0.039 176.078 176.094 -0.092 0.000 1.020 155 V CA -0.809 61.453 62.300 -0.064 0.000 0.850 155 V CB 1.275 33.082 31.823 -0.027 0.000 0.987 155 V HN 0.690 nan 8.190 nan 0.000 0.436 156 R N 3.109 123.541 120.500 -0.113 0.000 2.589 156 R HA 0.561 5.584 4.340 1.139 0.000 0.293 156 R C -0.644 175.605 176.300 -0.086 0.000 0.963 156 R CA -0.673 55.396 56.100 -0.051 0.000 0.905 156 R CB 2.271 32.574 30.300 0.004 0.000 1.144 156 R HN 0.690 nan 8.270 nan 0.000 0.459 157 Q N 3.474 123.245 119.800 -0.048 0.000 2.347 157 Q HA 0.402 5.425 4.340 1.139 0.000 0.262 157 Q C -1.313 174.677 176.000 -0.016 0.000 0.980 157 Q CA -0.416 55.363 55.803 -0.040 0.000 0.867 157 Q CB 0.914 29.635 28.738 -0.029 0.000 1.242 157 Q HN 0.476 nan 8.270 nan 0.000 0.453 158 L N 2.455 123.671 121.223 -0.010 0.000 2.341 158 L HA 0.578 5.601 4.340 1.139 0.000 0.267 158 L C -0.515 176.346 176.870 -0.016 0.000 1.009 158 L CA -0.799 54.030 54.840 -0.018 0.000 0.819 158 L CB 2.193 44.233 42.059 -0.032 0.000 1.323 158 L HN 0.607 nan 8.230 nan 0.000 0.425 159 E N 2.226 122.407 120.200 -0.031 0.000 2.145 159 E HA 0.388 5.422 4.350 1.139 0.000 0.262 159 E C -1.687 174.898 176.600 -0.025 0.000 0.883 159 E CA -0.815 55.582 56.400 -0.006 0.000 0.748 159 E CB 1.844 31.545 29.700 0.001 0.000 1.140 159 E HN 0.345 nan 8.360 nan 0.000 0.417 160 L N 4.399 125.641 121.223 0.033 0.000 2.272 160 L HA 0.421 5.444 4.340 1.139 0.000 0.289 160 L C -0.838 176.138 176.870 0.176 0.000 1.032 160 L CA -0.094 54.783 54.840 0.062 0.000 0.810 160 L CB 1.417 43.570 42.059 0.157 0.000 1.205 160 L HN 0.589 nan 8.230 nan 0.000 0.422 161 E N 3.933 124.153 120.200 0.033 0.000 2.199 161 E HA 0.240 5.274 4.350 1.139 0.000 0.265 161 E C -1.134 175.310 176.600 -0.262 0.000 0.882 161 E CA -0.735 55.636 56.400 -0.049 0.000 0.759 161 E CB 1.120 30.800 29.700 -0.034 0.000 1.148 161 E HN 0.611 nan 8.360 nan 0.000 0.412 162 N N 5.203 123.560 118.700 -0.572 0.000 2.414 162 N HA 0.106 5.530 4.740 1.139 0.000 0.256 162 N C 0.677 175.985 175.510 -0.337 0.000 1.029 162 N CA 0.014 52.630 53.050 -0.722 0.000 0.948 162 N CB 0.879 38.551 38.487 -1.357 0.000 1.102 162 N HN 0.645 nan 8.380 nan 0.000 0.496 163 L N 2.239 123.329 121.223 -0.221 0.000 2.313 163 L HA -0.045 4.978 4.340 1.139 0.000 0.214 163 L C 1.831 178.640 176.870 -0.102 0.000 1.119 163 L CA 0.773 55.538 54.840 -0.125 0.000 0.809 163 L CB -0.194 41.813 42.059 -0.086 0.000 0.933 163 L HN 0.483 nan 8.230 nan 0.000 0.449 164 T N -1.410 113.070 114.554 -0.123 0.000 2.851 164 T HA -0.118 4.915 4.350 1.139 0.000 0.262 164 T C 1.890 176.554 174.700 -0.061 0.000 1.043 164 T CA 1.845 63.898 62.100 -0.079 0.000 1.140 164 T CB -0.188 68.635 68.868 -0.075 0.000 0.872 164 T HN 0.483 nan 8.240 nan 0.000 0.446 165 T N -0.668 113.834 114.554 -0.086 0.000 3.060 165 T HA 0.157 5.190 4.350 1.139 0.000 0.249 165 T C 0.926 175.623 174.700 -0.006 0.000 1.079 165 T CA 0.127 62.212 62.100 -0.024 0.000 1.013 165 T CB -0.221 68.662 68.868 0.026 0.000 0.975 165 T HN 0.429 nan 8.240 nan 0.000 0.518 166 Q N 0.232 120.007 119.800 -0.041 0.000 2.406 166 Q HA -0.176 4.848 4.340 1.139 0.000 0.236 166 Q C -0.526 175.491 176.000 0.028 0.000 0.799 166 Q CA 1.079 56.873 55.803 -0.016 0.000 1.286 166 Q CB -1.722 27.016 28.738 0.000 0.000 1.615 166 Q HN 0.741 nan 8.270 nan 0.000 0.621 167 E N 0.126 120.365 120.200 0.064 0.000 2.319 167 E HA 0.428 5.462 4.350 1.139 0.000 0.268 167 E C -0.232 176.520 176.600 0.254 0.000 1.050 167 E CA -0.056 56.466 56.400 0.204 0.000 0.878 167 E CB 1.295 31.240 29.700 0.408 0.000 1.066 167 E HN -0.062 nan 8.360 nan 0.000 0.406 168 T N 1.698 116.421 114.554 0.280 0.000 2.876 168 T HA 0.518 5.552 4.350 1.139 0.000 0.289 168 T C -0.691 174.155 174.700 0.242 0.000 1.014 168 T CA -0.720 61.529 62.100 0.248 0.000 0.986 168 T CB 1.096 70.036 68.868 0.120 0.000 1.021 168 T HN 0.294 nan 8.240 nan 0.000 0.458 169 R N 1.219 121.857 120.500 0.230 0.000 2.698 169 R HA 0.382 5.405 4.340 1.139 0.000 0.275 169 R C -1.056 175.288 176.300 0.073 0.000 1.001 169 R CA -0.855 55.303 56.100 0.097 0.000 0.896 169 R CB 2.382 32.670 30.300 -0.021 0.000 1.218 169 R HN 0.587 nan 8.270 nan 0.000 0.462 170 E N 3.743 123.960 120.200 0.028 0.000 2.167 170 E HA 0.237 5.270 4.350 1.139 0.000 0.284 170 E C -0.650 175.955 176.600 0.009 0.000 1.016 170 E CA -0.493 55.918 56.400 0.018 0.000 0.817 170 E CB 0.753 30.459 29.700 0.009 0.000 1.080 170 E HN 0.278 nan 8.360 nan 0.000 0.397 171 I N 5.686 126.279 120.570 0.037 0.000 2.404 171 I HA 0.287 5.141 4.170 1.139 0.000 0.293 171 I C -0.135 176.010 176.117 0.047 0.000 0.992 171 I CA -0.803 60.543 61.300 0.078 0.000 1.149 171 I CB 1.260 39.390 38.000 0.216 0.000 1.315 171 I HN 0.574 nan 8.210 nan 0.000 0.446 172 L N 5.552 126.783 121.223 0.012 0.000 2.289 172 L HA 0.387 5.410 4.340 1.139 0.000 0.285 172 L C 0.114 176.883 176.870 -0.167 0.000 1.049 172 L CA -0.442 54.304 54.840 -0.157 0.000 0.804 172 L CB 1.038 42.956 42.059 -0.236 0.000 1.195 172 L HN 0.524 nan 8.230 nan 0.000 0.428 173 H N 4.255 123.094 119.070 -0.386 0.000 2.595 173 H HA 0.339 5.579 4.556 1.139 0.000 0.313 173 H C -1.513 173.575 175.328 -0.400 0.000 1.023 173 H CA -0.627 55.268 56.048 -0.255 0.000 1.218 173 H CB 0.959 30.612 29.762 -0.181 0.000 1.403 173 H HN 0.375 nan 8.280 nan 0.000 0.477 174 F N 4.743 124.557 119.950 -0.227 0.000 2.334 174 F HA 0.184 5.393 4.527 1.137 0.000 0.367 174 F C 0.489 176.293 175.800 0.007 0.000 1.115 174 F CA -0.542 57.414 58.000 -0.072 0.000 1.116 174 F CB 0.612 39.500 39.000 -0.187 0.000 1.230 174 F HN 0.542 nan 8.300 nan 0.000 0.484 175 H N 3.908 123.041 119.070 0.104 0.000 2.581 175 H HA 0.226 5.463 4.556 1.134 0.000 0.308 175 H C -1.349 174.089 175.328 0.184 0.000 1.040 175 H CA -0.840 55.222 56.048 0.024 0.000 1.231 175 H CB 0.763 30.458 29.762 -0.113 0.000 1.396 175 H HN 0.692 nan 8.280 nan 0.000 0.467 176 Y N 5.009 125.382 120.300 0.122 0.000 2.404 176 Y HA 0.010 5.248 4.550 1.147 0.000 0.344 176 Y C 1.272 177.177 175.900 0.009 0.000 0.995 176 Y CA -0.040 57.957 58.100 -0.172 0.000 1.201 176 Y CB 1.001 39.185 38.460 -0.460 0.000 1.151 176 Y HN 0.749 nan 8.280 nan 0.000 0.517 177 T N -1.842 112.750 114.554 0.064 0.000 3.057 177 T HA -0.048 4.986 4.350 1.139 0.000 0.254 177 T C 0.940 175.764 174.700 0.206 0.000 1.094 177 T CA 0.751 62.872 62.100 0.035 0.000 1.088 177 T CB -0.180 68.592 68.868 -0.160 0.000 0.934 177 T HN 0.636 nan 8.240 nan 0.000 0.497 178 T N -1.727 113.047 114.554 0.366 0.000 3.275 178 T HA 0.292 5.325 4.350 1.139 0.000 0.265 178 T C -0.788 174.155 174.700 0.406 0.000 0.978 178 T CA -0.863 61.438 62.100 0.335 0.000 0.923 178 T CB -0.526 68.491 68.868 0.248 0.000 1.126 178 T HN 0.382 nan 8.240 nan 0.000 0.538 179 W N 3.542 124.922 121.300 0.134 0.000 2.336 179 W HA 0.511 5.847 4.660 1.126 0.000 0.315 179 W C -3.123 173.346 176.519 -0.083 0.000 1.016 179 W CA -3.400 53.882 57.345 -0.104 0.000 1.318 179 W CB 1.388 30.613 29.460 -0.393 0.000 1.247 179 W HN 0.138 nan 8.180 nan 0.000 0.414 180 P HA 0.000 nan 4.420 nan 0.000 0.272 180 P C -0.308 177.021 177.300 0.050 0.000 1.230 180 P CA 0.082 63.259 63.100 0.128 0.000 0.788 180 P CB 0.852 32.618 31.700 0.110 0.000 0.949 181 D N 0.989 121.390 120.400 0.002 0.000 2.425 181 D HA 0.054 5.377 4.640 1.139 0.000 0.247 181 D C 0.242 176.561 176.300 0.032 0.000 1.147 181 D CA 0.237 54.169 54.000 -0.115 0.000 0.879 181 D CB -0.334 40.442 40.800 -0.040 0.000 1.179 181 D HN 0.319 nan 8.370 nan 0.000 0.456 182 F N -0.270 119.638 119.950 -0.070 0.000 2.973 182 F HA -0.216 4.291 4.527 -0.033 0.000 0.299 182 F C 1.142 176.924 175.800 -0.030 0.000 0.737 182 F CA 0.981 58.947 58.000 -0.058 0.000 1.151 182 F CB -1.609 37.360 39.000 -0.051 0.000 1.440 182 F HN 0.369 nan 8.300 nan 0.000 0.367 183 G N -0.530 108.339 108.800 0.116 0.000 2.753 183 G HA2 0.737 5.380 3.960 1.139 0.000 0.285 183 G HA3 0.737 5.380 3.960 1.139 0.000 0.285 183 G C -0.545 174.423 174.900 0.113 0.000 1.344 183 G CA -0.083 45.076 45.100 0.099 0.000 1.050 183 G HN 0.680 nan 8.290 nan 0.000 0.532 184 V N -3.133 116.715 119.914 -0.111 0.000 3.001 184 V HA 0.748 5.552 4.120 1.139 0.000 0.314 184 V C -2.722 172.832 176.094 -0.900 0.000 1.099 184 V CA -2.304 59.661 62.300 -0.558 0.000 0.989 184 V CB 1.596 33.095 31.823 -0.541 0.000 1.040 184 V HN 0.535 nan 8.190 nan 0.000 0.434 185 P HA 0.299 nan 4.420 nan 0.000 0.274 185 P C 0.332 177.314 177.300 -0.529 0.000 1.260 185 P CA -0.138 62.301 63.100 -1.101 0.000 0.793 185 P CB 0.578 31.538 31.700 -1.232 0.000 1.048 186 E N -0.580 119.467 120.200 -0.256 0.000 2.077 186 E HA -0.059 4.974 4.350 1.139 0.000 0.193 186 E C 0.417 176.985 176.600 -0.053 0.000 0.989 186 E CA 1.245 57.568 56.400 -0.129 0.000 0.800 186 E CB -0.184 29.450 29.700 -0.111 0.000 0.746 186 E HN 0.511 nan 8.360 nan 0.000 0.452 187 S N -2.891 112.808 115.700 -0.001 0.000 2.587 187 S HA 0.317 5.470 4.470 1.139 0.000 0.269 187 S C -2.625 172.084 174.600 0.183 0.000 1.154 187 S CA -1.326 56.931 58.200 0.095 0.000 0.824 187 S CB 1.554 64.765 63.200 0.018 0.000 1.118 187 S HN -0.293 nan 8.310 nan 0.000 0.462 188 P HA 0.067 nan 4.420 nan 0.000 0.220 188 P C 1.524 178.735 177.300 -0.148 0.000 1.148 188 P CA 1.797 64.823 63.100 -0.123 0.000 0.803 188 P CB -0.118 31.381 31.700 -0.336 0.000 0.782 189 A N 0.056 122.788 122.820 -0.148 0.000 1.898 189 A HA -0.170 4.834 4.320 1.139 0.000 0.216 189 A C 2.362 179.884 177.584 -0.104 0.000 1.181 189 A CA 2.164 54.077 52.037 -0.207 0.000 0.620 189 A CB -1.516 17.489 19.000 0.009 0.000 0.819 189 A HN 0.330 nan 8.150 nan 0.000 0.442 190 S N -1.248 114.421 115.700 -0.052 0.000 2.406 190 S HA -0.120 5.033 4.470 1.139 0.000 0.228 190 S C 1.826 176.539 174.600 0.189 0.000 1.020 190 S CA 1.280 59.417 58.200 -0.105 0.000 0.965 190 S CB -0.653 62.272 63.200 -0.459 0.000 0.798 190 S HN 0.537 nan 8.310 nan 0.000 0.488 191 F N 2.435 122.434 119.950 0.082 0.000 2.128 191 F HA 0.218 5.431 4.527 1.143 0.000 0.295 191 F C 1.872 177.759 175.800 0.145 0.000 1.100 191 F CA 1.042 59.148 58.000 0.177 0.000 1.260 191 F CB -0.469 38.595 39.000 0.107 0.000 1.009 191 F HN 0.133 nan 8.300 nan 0.000 0.476 192 L N 0.487 121.563 121.223 -0.245 0.000 2.141 192 L HA -0.234 4.790 4.340 1.139 0.000 0.209 192 L C 2.472 179.245 176.870 -0.163 0.000 1.094 192 L CA 1.556 56.124 54.840 -0.453 0.000 0.763 192 L CB -0.948 40.458 42.059 -1.088 0.000 0.908 192 L HN 0.365 nan 8.230 nan 0.000 0.437 193 N N 0.185 118.859 118.700 -0.043 0.000 2.166 193 N HA -0.242 5.181 4.740 1.139 0.000 0.186 193 N C 2.045 177.580 175.510 0.041 0.000 1.019 193 N CA 1.188 54.321 53.050 0.139 0.000 0.856 193 N CB 0.029 38.657 38.487 0.236 0.000 0.993 193 N HN 0.250 nan 8.380 nan 0.000 0.426 194 F N 1.571 121.405 119.950 -0.193 0.000 2.128 194 F HA -0.088 5.128 4.527 1.149 0.000 0.295 194 F C 2.237 177.874 175.800 -0.272 0.000 1.100 194 F CA 0.649 58.431 58.000 -0.363 0.000 1.260 194 F CB -0.610 38.287 39.000 -0.172 0.000 1.009 194 F HN 0.006 nan 8.300 nan 0.000 0.476 195 L N -0.211 120.863 121.223 -0.249 0.000 2.042 195 L HA -0.209 4.814 4.340 1.139 0.000 0.210 195 L C 1.971 178.528 176.870 -0.521 0.000 1.076 195 L CA 1.983 56.538 54.840 -0.474 0.000 0.749 195 L CB -1.236 40.375 42.059 -0.747 0.000 0.893 195 L HN 0.148 nan 8.230 nan 0.000 0.432 196 F N -0.445 119.329 119.950 -0.293 0.000 2.407 196 F HA -0.077 5.133 4.527 1.138 0.000 0.299 196 F C 2.394 178.072 175.800 -0.205 0.000 1.097 196 F CA 1.143 59.021 58.000 -0.204 0.000 1.422 196 F CB -0.362 38.553 39.000 -0.141 0.000 1.067 196 F HN 0.078 nan 8.300 nan 0.000 0.539 197 K N 0.365 120.674 120.400 -0.152 0.000 2.103 197 K HA -0.058 4.946 4.320 1.139 0.000 0.204 197 K C 1.873 178.267 176.600 -0.344 0.000 1.052 197 K CA 0.943 57.135 56.287 -0.157 0.000 0.945 197 K CB -0.344 32.054 32.500 -0.170 0.000 0.722 197 K HN 0.076 nan 8.250 nan 0.000 0.443 198 V N 0.851 120.343 119.914 -0.703 0.000 2.358 198 V HA -0.170 4.633 4.120 1.139 0.000 0.246 198 V C 2.252 178.065 176.094 -0.470 0.000 1.047 198 V CA 1.724 63.424 62.300 -1.000 0.000 1.035 198 V CB -0.440 30.809 31.823 -0.958 0.000 0.658 198 V HN 0.275 nan 8.190 nan 0.000 0.452 199 R N 0.122 120.408 120.500 -0.356 0.000 2.073 199 R HA -0.150 4.873 4.340 1.139 0.000 0.234 199 R C 2.257 178.506 176.300 -0.086 0.000 1.134 199 R CA 1.669 57.633 56.100 -0.226 0.000 0.952 199 R CB -0.281 29.831 30.300 -0.313 0.000 0.850 199 R HN 0.600 nan 8.270 nan 0.000 0.433 200 E N 0.321 120.498 120.200 -0.039 0.000 2.347 200 E HA -0.108 4.926 4.350 1.139 0.000 0.196 200 E C 1.898 178.529 176.600 0.052 0.000 1.008 200 E CA 1.168 57.590 56.400 0.037 0.000 0.852 200 E CB 0.105 29.847 29.700 0.070 0.000 0.783 200 E HN 0.330 nan 8.360 nan 0.000 0.505 201 S N -0.631 115.099 115.700 0.050 0.000 2.428 201 S HA 0.013 5.167 4.470 1.139 0.000 0.230 201 S C 1.767 176.437 174.600 0.116 0.000 1.014 201 S CA 0.705 58.981 58.200 0.127 0.000 0.957 201 S CB 0.163 63.535 63.200 0.287 0.000 0.784 201 S HN 0.359 nan 8.310 nan 0.000 0.499 202 G N 0.120 108.971 108.800 0.085 0.000 2.176 202 G HA2 -0.252 4.392 3.960 1.139 0.000 0.232 202 G HA3 -0.252 4.392 3.960 1.139 0.000 0.232 202 G C 0.901 175.899 174.900 0.163 0.000 0.986 202 G CA 0.400 45.571 45.100 0.118 0.000 0.643 202 G HN 0.549 nan 8.290 nan 0.000 0.522 203 S N -0.272 115.488 115.700 0.100 0.000 2.423 203 S HA 0.115 5.268 4.470 1.139 0.000 0.231 203 S C 2.027 176.667 174.600 0.068 0.000 1.014 203 S CA 1.197 59.443 58.200 0.075 0.000 0.965 203 S CB -0.080 63.191 63.200 0.118 0.000 0.785 203 S HN 0.462 nan 8.310 nan 0.000 0.495 204 L N 1.278 122.517 121.223 0.027 0.000 2.592 204 L HA 0.185 5.209 4.340 1.139 0.000 0.227 204 L C 0.375 177.234 176.870 -0.018 0.000 1.127 204 L CA -0.128 54.701 54.840 -0.017 0.000 0.884 204 L CB -0.071 41.952 42.059 -0.060 0.000 1.065 204 L HN 0.054 nan 8.230 nan 0.000 0.457 205 S N 1.457 117.181 115.700 0.040 0.000 2.549 205 S HA 0.074 5.227 4.470 1.139 0.000 0.283 205 S C -1.236 173.340 174.600 -0.039 0.000 1.320 205 S CA -0.846 57.351 58.200 -0.004 0.000 1.058 205 S CB 0.705 63.900 63.200 -0.009 0.000 0.882 205 S HN 0.111 nan 8.310 nan 0.000 0.498 206 P HA -0.029 nan 4.420 nan 0.000 0.239 206 P C 0.297 177.535 177.300 -0.103 0.000 1.184 206 P CA 0.673 63.724 63.100 -0.082 0.000 0.760 206 P CB 0.219 31.873 31.700 -0.077 0.000 0.884 207 E N -1.117 118.979 120.200 -0.173 0.000 2.285 207 E HA -0.056 4.978 4.350 1.139 0.000 0.194 207 E C 0.515 176.950 176.600 -0.274 0.000 0.997 207 E CA 0.753 57.001 56.400 -0.254 0.000 0.845 207 E CB -0.397 29.081 29.700 -0.370 0.000 0.782 207 E HN 0.568 nan 8.360 nan 0.000 0.491 208 H N -1.478 117.560 119.070 -0.053 0.000 2.630 208 H HA 0.552 5.792 4.556 1.140 0.000 0.343 208 H C 0.581 175.864 175.328 -0.074 0.000 1.232 208 H CA -0.755 55.256 56.048 -0.062 0.000 1.294 208 H CB 1.104 30.837 29.762 -0.049 0.000 1.746 208 H HN 0.112 nan 8.280 nan 0.000 0.593 209 G N 0.089 108.931 108.800 0.070 0.000 2.616 209 G HA2 0.270 4.913 3.960 1.139 0.000 0.268 209 G HA3 0.270 4.913 3.960 1.139 0.000 0.268 209 G C -2.408 172.474 174.900 -0.030 0.000 1.213 209 G CA -1.231 43.859 45.100 -0.016 0.000 0.926 209 G HN 0.346 nan 8.290 nan 0.000 0.523 210 P HA 0.124 nan 4.420 nan 0.000 0.268 210 P C 0.172 177.442 177.300 -0.050 0.000 1.205 210 P CA -0.407 62.644 63.100 -0.081 0.000 0.771 210 P CB 1.000 32.644 31.700 -0.093 0.000 0.858 211 V N 4.906 124.809 119.914 -0.019 0.000 2.655 211 V HA 0.030 4.834 4.120 1.139 0.000 0.300 211 V C -0.176 175.945 176.094 0.045 0.000 1.044 211 V CA -0.006 62.316 62.300 0.037 0.000 1.095 211 V CB 0.685 32.569 31.823 0.103 0.000 0.952 211 V HN 0.164 nan 8.190 nan 0.000 0.485 212 V N 7.640 127.561 119.914 0.012 0.000 2.385 212 V HA 0.348 5.152 4.120 1.139 0.000 0.269 212 V C -0.044 176.076 176.094 0.042 0.000 1.043 212 V CA -0.293 61.997 62.300 -0.017 0.000 0.906 212 V CB 1.262 32.994 31.823 -0.151 0.000 0.995 212 V HN 0.657 nan 8.190 nan 0.000 0.467 213 V N 5.897 125.831 119.914 0.033 0.000 2.448 213 V HA 0.647 5.451 4.120 1.139 0.000 0.295 213 V C -0.377 175.721 176.094 0.006 0.000 1.025 213 V CA -0.556 61.713 62.300 -0.051 0.000 0.859 213 V CB 1.485 33.252 31.823 -0.093 0.000 0.988 213 V HN 1.166 nan 8.190 nan 0.000 0.431 214 H N 2.823 121.825 119.070 -0.113 0.000 3.008 214 H HA 0.963 6.201 4.556 1.137 0.000 0.354 214 H C -0.415 174.818 175.328 -0.158 0.000 1.252 214 H CA 0.024 56.005 56.048 -0.112 0.000 1.117 214 H CB 1.942 31.664 29.762 -0.066 0.000 1.857 214 H HN 0.741 nan 8.280 nan 0.000 0.547 215 A N 0.701 123.476 122.820 -0.075 0.000 3.421 215 A HA 0.504 5.508 4.320 1.139 0.000 0.174 215 A C 1.063 178.688 177.584 0.070 0.000 0.804 215 A CA 0.160 52.107 52.037 -0.150 0.000 1.121 215 A CB 0.166 18.987 19.000 -0.298 0.000 1.911 215 A HN 0.645 nan 8.150 nan 0.000 0.759 216 S N -1.708 113.993 115.700 0.002 0.000 2.412 216 S HA 0.268 5.421 4.470 1.139 0.000 0.223 216 S C 1.714 176.424 174.600 0.183 0.000 1.048 216 S CA 1.576 59.840 58.200 0.107 0.000 0.954 216 S CB -0.202 63.075 63.200 0.127 0.000 0.840 216 S HN 1.275 nan 8.310 nan 0.000 0.503 217 A N -0.396 122.498 122.820 0.124 0.000 2.140 217 A HA 0.549 5.553 4.320 1.139 0.000 0.209 217 A C 1.509 179.113 177.584 0.033 0.000 1.181 217 A CA 0.845 52.974 52.037 0.153 0.000 0.824 217 A CB -0.586 18.428 19.000 0.023 0.000 0.879 217 A HN 1.320 nan 8.150 nan 0.000 0.480 218 G N 0.021 108.801 108.800 -0.033 0.000 2.182 218 G HA2 -0.271 4.373 3.960 1.139 0.000 0.248 218 G HA3 -0.271 4.373 3.960 1.139 0.000 0.248 218 G C 0.636 175.491 174.900 -0.075 0.000 1.042 218 G CA 0.866 45.936 45.100 -0.051 0.000 0.775 218 G HN 1.332 nan 8.290 nan 0.000 0.501 219 I N -4.787 115.718 120.570 -0.108 0.000 4.228 219 I HA 0.462 5.315 4.170 1.139 0.000 0.298 219 I C 1.998 178.049 176.117 -0.111 0.000 1.206 219 I CA 0.850 62.098 61.300 -0.087 0.000 1.322 219 I CB -0.412 37.556 38.000 -0.053 0.000 1.411 219 I HN 0.057 nan 8.210 nan 0.000 0.454 220 G N 1.830 110.512 108.800 -0.197 0.000 2.605 220 G HA2 -0.060 4.584 3.960 1.139 0.000 0.215 220 G HA3 -0.060 4.584 3.960 1.139 0.000 0.215 220 G C 1.657 176.394 174.900 -0.272 0.000 1.279 220 G CA 0.630 45.594 45.100 -0.227 0.000 0.831 220 G HN 0.233 nan 8.290 nan 0.000 0.560 221 R N 0.384 120.588 120.500 -0.494 0.000 2.115 221 R HA 0.020 5.043 4.340 1.139 0.000 0.230 221 R C 2.977 178.936 176.300 -0.568 0.000 1.111 221 R CA 1.307 56.898 56.100 -0.848 0.000 0.976 221 R CB -0.246 29.172 30.300 -1.471 0.000 0.870 221 R HN 0.295 nan 8.270 nan 0.000 0.445 222 S N -0.014 115.468 115.700 -0.364 0.000 2.383 222 S HA -0.070 5.083 4.470 1.139 0.000 0.227 222 S C 2.016 176.582 174.600 -0.055 0.000 1.026 222 S CA 1.207 59.294 58.200 -0.187 0.000 0.981 222 S CB -0.245 62.858 63.200 -0.161 0.000 0.818 222 S HN 0.607 nan 8.310 nan 0.000 0.472 223 G N 1.339 110.100 108.800 -0.064 0.000 2.422 223 G HA2 -0.158 4.486 3.960 1.139 0.000 0.218 223 G HA3 -0.158 4.486 3.960 1.139 0.000 0.218 223 G C 1.399 176.318 174.900 0.033 0.000 1.140 223 G CA 1.375 46.468 45.100 -0.011 0.000 0.775 223 G HN 0.490 nan 8.290 nan 0.000 0.545 224 T N 0.601 115.192 114.554 0.061 0.000 2.777 224 T HA -0.074 4.960 4.350 1.139 0.000 0.266 224 T C 1.907 176.737 174.700 0.218 0.000 1.040 224 T CA 0.940 63.118 62.100 0.129 0.000 1.141 224 T CB -0.256 68.745 68.868 0.221 0.000 0.868 224 T HN 0.254 nan 8.240 nan 0.000 0.444 225 F N 1.543 121.609 119.950 0.194 0.000 2.075 225 F HA -0.156 5.053 4.527 1.137 0.000 0.297 225 F C 2.389 178.252 175.800 0.105 0.000 1.113 225 F CA 0.966 59.183 58.000 0.361 0.000 1.218 225 F CB -0.621 38.534 39.000 0.258 0.000 0.984 225 F HN 0.149 nan 8.300 nan 0.000 0.472 226 C N 0.123 119.440 119.300 0.029 0.000 2.435 226 C HA -0.088 5.055 4.460 1.139 0.000 0.279 226 C C 2.616 177.451 174.990 -0.258 0.000 1.321 226 C CA 0.666 59.436 59.018 -0.414 0.000 1.752 226 C CB -1.447 25.906 27.740 -0.644 0.000 1.959 226 C HN 0.638 nan 8.230 nan 0.000 0.500 227 L N 2.022 123.192 121.223 -0.089 0.000 2.056 227 L HA 0.045 5.069 4.340 1.139 0.000 0.207 227 L C 2.545 179.397 176.870 -0.031 0.000 1.078 227 L CA 2.306 57.128 54.840 -0.031 0.000 0.749 227 L CB -0.955 41.112 42.059 0.013 0.000 0.901 227 L HN 0.231 nan 8.230 nan 0.000 0.433 228 A N -0.915 121.896 122.820 -0.015 0.000 1.930 228 A HA -0.236 4.768 4.320 1.139 0.000 0.217 228 A C 2.071 179.633 177.584 -0.037 0.000 1.175 228 A CA 1.717 53.761 52.037 0.012 0.000 0.627 228 A CB -0.912 18.186 19.000 0.163 0.000 0.815 228 A HN 0.563 nan 8.150 nan 0.000 0.443 229 D N -1.094 119.224 120.400 -0.138 0.000 2.117 229 D HA -0.099 5.225 4.640 1.139 0.000 0.198 229 D C 1.937 178.221 176.300 -0.027 0.000 0.982 229 D CA 1.907 55.801 54.000 -0.177 0.000 0.828 229 D CB -0.114 40.513 40.800 -0.289 0.000 0.967 229 D HN 0.326 nan 8.370 nan 0.000 0.464 230 T N -0.989 113.587 114.554 0.036 0.000 2.777 230 T HA -0.147 4.886 4.350 1.139 0.000 0.266 230 T C 2.166 176.891 174.700 0.042 0.000 1.040 230 T CA 1.135 63.290 62.100 0.092 0.000 1.141 230 T CB -0.597 68.350 68.868 0.132 0.000 0.868 230 T HN 0.291 nan 8.240 nan 0.000 0.444 231 C N 0.938 120.247 119.300 0.015 0.000 2.422 231 C HA 0.081 5.225 4.460 1.139 0.000 0.279 231 C C 2.634 177.634 174.990 0.017 0.000 1.305 231 C CA 0.397 59.418 59.018 0.005 0.000 1.757 231 C CB -1.325 26.397 27.740 -0.029 0.000 1.962 231 C HN 0.521 nan 8.230 nan 0.000 0.499 232 L N -0.199 121.038 121.223 0.023 0.000 2.240 232 L HA -0.060 4.964 4.340 1.139 0.000 0.211 232 L C 2.405 179.309 176.870 0.057 0.000 1.106 232 L CA 0.982 55.857 54.840 0.059 0.000 0.793 232 L CB -0.419 41.691 42.059 0.084 0.000 0.927 232 L HN 0.375 nan 8.230 nan 0.000 0.446 233 L N -0.694 120.548 121.223 0.031 0.000 2.109 233 L HA -0.173 4.851 4.340 1.139 0.000 0.207 233 L C 2.404 179.291 176.870 0.028 0.000 1.086 233 L CA 0.948 55.803 54.840 0.026 0.000 0.760 233 L CB -0.251 41.816 42.059 0.013 0.000 0.910 233 L HN 0.249 nan 8.230 nan 0.000 0.437 234 L N -0.255 120.985 121.223 0.030 0.000 2.093 234 L HA -0.180 4.844 4.340 1.139 0.000 0.208 234 L C 2.313 179.199 176.870 0.027 0.000 1.085 234 L CA 1.154 56.011 54.840 0.028 0.000 0.755 234 L CB -0.313 41.763 42.059 0.029 0.000 0.904 234 L HN 0.421 nan 8.230 nan 0.000 0.435 235 M N -2.738 116.880 119.600 0.031 0.000 2.608 235 M HA 0.117 5.280 4.480 1.139 0.000 0.224 235 M C 0.519 176.838 176.300 0.032 0.000 1.204 235 M CA 0.837 56.156 55.300 0.031 0.000 0.984 235 M CB -0.110 32.510 32.600 0.034 0.000 1.691 235 M HN -0.074 nan 8.290 nan 0.000 0.469 236 D N 1.602 122.020 120.400 0.030 0.000 2.473 236 D HA 0.050 5.374 4.640 1.139 0.000 0.242 236 D C 1.315 177.623 176.300 0.014 0.000 1.106 236 D CA 0.721 54.735 54.000 0.024 0.000 0.854 236 D CB 0.535 41.358 40.800 0.038 0.000 1.192 236 D HN 0.609 nan 8.370 nan 0.000 0.503 237 K N -0.727 119.681 120.400 0.014 0.000 2.413 237 K HA 0.341 5.344 4.320 1.139 0.000 0.204 237 K C 1.372 177.978 176.600 0.010 0.000 1.041 237 K CA -0.336 55.956 56.287 0.009 0.000 1.082 237 K CB 0.822 33.327 32.500 0.007 0.000 0.871 237 K HN -0.157 nan 8.250 nan 0.000 0.535 238 R N 1.048 121.555 120.500 0.012 0.000 2.225 238 R HA 0.171 5.195 4.340 1.139 0.000 0.194 238 R C -0.046 176.260 176.300 0.010 0.000 0.957 238 R CA -0.086 56.022 56.100 0.013 0.000 1.042 238 R CB 0.364 30.674 30.300 0.017 0.000 1.004 238 R HN -0.006 nan 8.270 nan 0.000 0.509 239 K N 1.413 121.818 120.400 0.008 0.000 3.129 239 K HA -0.174 4.829 4.320 1.139 0.000 0.273 239 K C -0.904 175.700 176.600 0.007 0.000 1.123 239 K CA 0.948 57.238 56.287 0.005 0.000 0.800 239 K CB -1.400 31.102 32.500 0.002 0.000 1.238 239 K HN 0.357 nan 8.250 nan 0.000 0.492 240 D N -0.897 119.509 120.400 0.011 0.000 2.881 240 D HA 0.138 5.461 4.640 1.139 0.000 0.238 240 D C -2.232 174.078 176.300 0.017 0.000 1.368 240 D CA -0.960 53.048 54.000 0.013 0.000 0.871 240 D CB 0.985 41.794 40.800 0.014 0.000 1.516 240 D HN -0.175 nan 8.370 nan 0.000 0.544 241 P HA -0.126 nan 4.420 nan 0.000 0.219 241 P C 1.490 178.804 177.300 0.023 0.000 1.146 241 P CA 0.984 64.096 63.100 0.021 0.000 0.808 241 P CB 0.241 31.954 31.700 0.022 0.000 0.779 242 S N -1.095 114.620 115.700 0.025 0.000 2.515 242 S HA -0.087 5.066 4.470 1.139 0.000 0.231 242 S C 1.853 176.472 174.600 0.031 0.000 0.987 242 S CA 1.055 59.274 58.200 0.030 0.000 0.936 242 S CB -1.314 61.905 63.200 0.031 0.000 0.766 242 S HN 0.252 nan 8.310 nan 0.000 0.528 243 S N 0.760 116.476 115.700 0.027 0.000 2.489 243 S HA 0.145 5.299 4.470 1.139 0.000 0.228 243 S C 0.580 175.197 174.600 0.028 0.000 0.995 243 S CA -0.165 58.052 58.200 0.028 0.000 0.934 243 S CB -0.673 62.542 63.200 0.025 0.000 0.771 243 S HN 0.302 nan 8.310 nan 0.000 0.522 244 V N 3.450 123.378 119.914 0.023 0.000 2.446 244 V HA 0.233 5.037 4.120 1.139 0.000 0.276 244 V C -0.092 176.008 176.094 0.010 0.000 1.030 244 V CA -0.125 62.185 62.300 0.016 0.000 1.033 244 V CB 0.351 32.178 31.823 0.007 0.000 0.993 244 V HN 0.341 nan 8.190 nan 0.000 0.477 245 D N 4.378 124.789 120.400 0.019 0.000 2.392 245 D HA 0.360 5.684 4.640 1.139 0.000 0.228 245 D C 0.952 177.254 176.300 0.004 0.000 1.074 245 D CA -0.388 53.627 54.000 0.026 0.000 0.838 245 D CB 1.389 42.221 40.800 0.053 0.000 1.067 245 D HN 0.390 nan 8.370 nan 0.000 0.511 246 I N 3.065 123.595 120.570 -0.067 0.000 2.264 246 I HA -0.271 4.583 4.170 1.139 0.000 0.248 246 I C 2.128 178.260 176.117 0.025 0.000 1.111 246 I CA 0.957 62.191 61.300 -0.111 0.000 1.382 246 I CB 0.045 37.781 38.000 -0.439 0.000 1.060 246 I HN 0.336 nan 8.210 nan 0.000 0.418 247 K N 0.790 121.251 120.400 0.102 0.000 2.057 247 K HA -0.142 4.862 4.320 1.139 0.000 0.206 247 K C 2.089 178.758 176.600 0.116 0.000 1.050 247 K CA 1.102 57.482 56.287 0.154 0.000 0.935 247 K CB -0.113 32.497 32.500 0.184 0.000 0.715 247 K HN 0.280 nan 8.250 nan 0.000 0.439 248 K N 0.673 121.128 120.400 0.092 0.000 2.155 248 K HA -0.050 4.954 4.320 1.139 0.000 0.203 248 K C 2.036 178.691 176.600 0.092 0.000 1.052 248 K CA 0.822 57.159 56.287 0.084 0.000 0.948 248 K CB 0.086 32.628 32.500 0.070 0.000 0.728 248 K HN -0.035 nan 8.250 nan 0.000 0.448 249 V N 1.434 121.398 119.914 0.083 0.000 2.453 249 V HA -0.190 4.613 4.120 1.139 0.000 0.247 249 V C 2.109 178.273 176.094 0.115 0.000 1.048 249 V CA 1.044 63.399 62.300 0.091 0.000 1.049 249 V CB -0.264 31.595 31.823 0.060 0.000 0.672 249 V HN 0.210 nan 8.190 nan 0.000 0.457 250 L N -0.326 120.966 121.223 0.114 0.000 2.093 250 L HA -0.052 4.971 4.340 1.139 0.000 0.208 250 L C 2.118 179.080 176.870 0.154 0.000 1.085 250 L CA 1.793 56.715 54.840 0.136 0.000 0.755 250 L CB -0.496 41.654 42.059 0.153 0.000 0.904 250 L HN 0.191 nan 8.230 nan 0.000 0.435 251 L N -0.679 120.627 121.223 0.138 0.000 2.141 251 L HA -0.157 4.867 4.340 1.139 0.000 0.209 251 L C 2.499 179.460 176.870 0.153 0.000 1.094 251 L CA 1.161 56.078 54.840 0.129 0.000 0.763 251 L CB -0.427 41.690 42.059 0.096 0.000 0.908 251 L HN 0.323 nan 8.230 nan 0.000 0.437 252 E N 0.379 120.680 120.200 0.169 0.000 2.106 252 E HA -0.202 4.831 4.350 1.139 0.000 0.192 252 E C 2.221 179.030 176.600 0.349 0.000 0.984 252 E CA 1.393 57.925 56.400 0.219 0.000 0.806 252 E CB -0.081 29.743 29.700 0.206 0.000 0.750 252 E HN 0.310 nan 8.360 nan 0.000 0.458 253 M N -0.400 119.389 119.600 0.315 0.000 2.175 253 M HA -0.038 5.125 4.480 1.139 0.000 0.264 253 M C 2.000 178.538 176.300 0.396 0.000 1.063 253 M CA 1.231 56.753 55.300 0.370 0.000 1.119 253 M CB 0.010 32.739 32.600 0.214 0.000 1.377 253 M HN -0.036 nan 8.290 nan 0.000 0.415 254 R N -0.074 120.603 120.500 0.296 0.000 2.339 254 R HA -0.049 4.974 4.340 1.139 0.000 0.199 254 R C 1.549 178.096 176.300 0.410 0.000 1.018 254 R CA 0.585 56.866 56.100 0.301 0.000 1.036 254 R CB -0.037 30.394 30.300 0.218 0.000 0.899 254 R HN 0.348 nan 8.270 nan 0.000 0.473 255 K N -0.729 119.873 120.400 0.337 0.000 2.365 255 K HA -0.000 5.003 4.320 1.139 0.000 0.197 255 K C 0.707 177.461 176.600 0.257 0.000 1.042 255 K CA 0.850 57.290 56.287 0.256 0.000 0.987 255 K CB 0.302 32.744 32.500 -0.096 0.000 0.779 255 K HN 0.141 nan 8.250 nan 0.000 0.484 256 F N -0.058 120.185 119.950 0.488 0.000 2.694 256 F HA 0.231 5.440 4.527 1.137 0.000 0.292 256 F C 0.677 176.591 175.800 0.191 0.000 1.121 256 F CA -0.328 57.878 58.000 0.343 0.000 1.352 256 F CB 0.696 39.812 39.000 0.193 0.000 1.107 256 F HN -0.239 nan 8.300 nan 0.000 0.597 257 R N 1.102 121.759 120.500 0.260 0.000 2.536 257 R HA 0.371 5.395 4.340 1.139 0.000 0.269 257 R C -0.815 175.388 176.300 -0.162 0.000 1.113 257 R CA -0.692 55.294 56.100 -0.191 0.000 0.948 257 R CB 1.421 31.682 30.300 -0.065 0.000 1.237 257 R HN 0.099 nan 8.270 nan 0.000 0.441 258 M N 1.908 121.234 119.600 -0.456 0.000 2.245 258 M HA 0.371 5.535 4.480 1.139 0.000 0.330 258 M C 0.968 177.259 176.300 -0.015 0.000 1.098 258 M CA 1.201 56.433 55.300 -0.114 0.000 1.172 258 M CB 0.674 33.200 32.600 -0.125 0.000 1.467 258 M HN 0.794 nan 8.290 nan 0.000 0.454 259 G N 2.102 110.941 108.800 0.064 0.000 2.187 259 G HA2 -0.233 4.411 3.960 1.139 0.000 0.261 259 G HA3 -0.233 4.411 3.960 1.139 0.000 0.261 259 G C -0.046 174.911 174.900 0.094 0.000 1.000 259 G CA 0.264 45.414 45.100 0.084 0.000 0.718 259 G HN 0.781 nan 8.290 nan 0.000 0.519 260 L N 0.711 121.990 121.223 0.093 0.000 2.562 260 L HA 0.296 5.320 4.340 1.139 0.000 0.271 260 L C 1.091 178.044 176.870 0.138 0.000 1.167 260 L CA -0.009 54.883 54.840 0.086 0.000 0.917 260 L CB 0.016 42.129 42.059 0.090 0.000 1.187 260 L HN 0.295 nan 8.230 nan 0.000 0.482 261 I N 3.012 123.642 120.570 0.099 0.000 7.624 261 I HA -0.211 4.642 4.170 1.139 0.000 0.126 261 I C 0.624 176.842 176.117 0.169 0.000 1.843 261 I CA 0.098 61.462 61.300 0.107 0.000 2.037 261 I CB -0.262 37.837 38.000 0.166 0.000 3.685 261 I HN 0.842 nan 8.210 nan 0.000 0.169 262 Q N 2.684 122.526 119.800 0.070 0.000 2.339 262 Q HA 0.107 5.131 4.340 1.139 0.000 0.205 262 Q C 1.064 177.114 176.000 0.084 0.000 0.925 262 Q CA 1.569 57.476 55.803 0.173 0.000 0.898 262 Q CB 0.849 29.702 28.738 0.191 0.000 1.013 262 Q HN 0.887 nan 8.270 nan 0.000 0.504 263 T N -4.589 109.838 114.554 -0.210 0.000 2.907 263 T HA 0.672 5.705 4.350 1.139 0.000 0.290 263 T C 0.864 175.088 174.700 -0.794 0.000 1.066 263 T CA -0.201 61.677 62.100 -0.369 0.000 1.012 263 T CB 1.675 70.489 68.868 -0.090 0.000 1.184 263 T HN -0.065 nan 8.240 nan 0.000 0.522 264 A N 0.185 122.679 122.820 -0.544 0.000 1.969 264 A HA 0.032 5.035 4.320 1.139 0.000 0.218 264 A C 1.888 179.334 177.584 -0.230 0.000 1.169 264 A CA 1.802 53.654 52.037 -0.307 0.000 0.635 264 A CB -1.154 17.872 19.000 0.044 0.000 0.810 264 A HN 0.924 nan 8.150 nan 0.000 0.445 265 D N -0.727 119.550 120.400 -0.204 0.000 2.224 265 D HA -0.099 5.224 4.640 1.139 0.000 0.205 265 D C 2.120 178.326 176.300 -0.157 0.000 0.965 265 D CA 1.051 54.930 54.000 -0.202 0.000 0.852 265 D CB -0.106 40.621 40.800 -0.123 0.000 0.947 265 D HN 0.565 nan 8.370 nan 0.000 0.494 266 Q N -0.667 119.052 119.800 -0.136 0.000 2.172 266 Q HA -0.080 4.944 4.340 1.139 0.000 0.200 266 Q C 1.949 177.943 176.000 -0.010 0.000 0.964 266 Q CA 0.523 56.295 55.803 -0.051 0.000 0.855 266 Q CB 0.055 28.763 28.738 -0.050 0.000 0.918 266 Q HN 0.278 nan 8.270 nan 0.000 0.444 267 L N 0.754 121.936 121.223 -0.068 0.000 2.072 267 L HA -0.114 4.909 4.340 1.139 0.000 0.205 267 L C 2.325 179.214 176.870 0.032 0.000 1.079 267 L CA 1.638 56.528 54.840 0.083 0.000 0.752 267 L CB -0.332 41.851 42.059 0.207 0.000 0.906 267 L HN 0.006 nan 8.230 nan 0.000 0.436 268 R N -1.476 118.791 120.500 -0.387 0.000 2.096 268 R HA -0.236 4.787 4.340 1.139 0.000 0.235 268 R C 2.316 178.486 176.300 -0.217 0.000 1.127 268 R CA 1.870 57.497 56.100 -0.789 0.000 0.968 268 R CB -0.537 29.037 30.300 -1.209 0.000 0.861 268 R HN 0.415 nan 8.270 nan 0.000 0.440 269 F N 0.996 120.798 119.950 -0.247 0.000 2.146 269 F HA -0.123 5.098 4.527 1.157 0.000 0.298 269 F C 2.214 177.892 175.800 -0.203 0.000 1.096 269 F CA 1.710 59.571 58.000 -0.231 0.000 1.275 269 F CB -0.165 38.659 39.000 -0.292 0.000 1.008 269 F HN -0.029 nan 8.300 nan 0.000 0.480 270 S N -0.653 115.017 115.700 -0.050 0.000 2.400 270 S HA -0.222 4.932 4.470 1.139 0.000 0.232 270 S C 1.735 176.256 174.600 -0.131 0.000 1.025 270 S CA 1.351 59.494 58.200 -0.095 0.000 0.993 270 S CB -0.664 62.548 63.200 0.020 0.000 0.808 270 S HN 0.455 nan 8.310 nan 0.000 0.478 271 Y N 1.561 121.767 120.300 -0.157 0.000 2.133 271 Y HA 0.002 5.234 4.550 1.136 0.000 0.287 271 Y C 2.169 177.854 175.900 -0.359 0.000 1.134 271 Y CA 0.907 58.934 58.100 -0.122 0.000 1.133 271 Y CB -0.496 38.042 38.460 0.130 0.000 0.987 271 Y HN 0.139 nan 8.280 nan 0.000 0.502 272 L N -1.035 119.964 121.223 -0.374 0.000 2.042 272 L HA -0.283 4.740 4.340 1.139 0.000 0.210 272 L C 2.621 179.192 176.870 -0.499 0.000 1.076 272 L CA 1.202 55.707 54.840 -0.559 0.000 0.749 272 L CB -0.803 40.886 42.059 -0.617 0.000 0.893 272 L HN 0.249 nan 8.230 nan 0.000 0.432 273 A N -0.593 121.864 122.820 -0.605 0.000 1.902 273 A HA -0.138 4.866 4.320 1.139 0.000 0.217 273 A C 2.274 179.746 177.584 -0.186 0.000 1.181 273 A CA 1.747 53.528 52.037 -0.427 0.000 0.623 273 A CB -0.710 18.020 19.000 -0.450 0.000 0.818 273 A HN 0.212 nan 8.150 nan 0.000 0.443 274 V N 0.018 119.834 119.914 -0.164 0.000 2.453 274 V HA -0.206 4.598 4.120 1.139 0.000 0.247 274 V C 2.387 178.447 176.094 -0.056 0.000 1.048 274 V CA 1.757 64.009 62.300 -0.080 0.000 1.049 274 V CB -0.651 31.107 31.823 -0.109 0.000 0.672 274 V HN 0.549 nan 8.190 nan 0.000 0.457 275 I N 0.216 120.721 120.570 -0.108 0.000 2.179 275 I HA -0.232 4.622 4.170 1.139 0.000 0.242 275 I C 2.626 178.728 176.117 -0.025 0.000 1.088 275 I CA 1.796 63.049 61.300 -0.078 0.000 1.357 275 I CB -0.264 37.639 38.000 -0.161 0.000 1.051 275 I HN 0.328 nan 8.210 nan 0.000 0.409 276 E N 1.263 121.433 120.200 -0.050 0.000 2.107 276 E HA -0.127 4.906 4.350 1.139 0.000 0.191 276 E C 2.130 178.860 176.600 0.216 0.000 0.982 276 E CA 1.488 57.920 56.400 0.053 0.000 0.809 276 E CB -0.452 29.227 29.700 -0.035 0.000 0.756 276 E HN 0.374 nan 8.360 nan 0.000 0.459 277 G N -0.112 108.765 108.800 0.129 0.000 2.484 277 G HA2 -0.124 4.519 3.960 1.139 0.000 0.218 277 G HA3 -0.124 4.519 3.960 1.139 0.000 0.218 277 G C 1.596 176.695 174.900 0.332 0.000 1.130 277 G CA 0.630 45.897 45.100 0.277 0.000 0.784 277 G HN 0.403 nan 8.290 nan 0.000 0.543 278 A N 1.017 123.954 122.820 0.195 0.000 2.019 278 A HA 0.020 5.024 4.320 1.139 0.000 0.219 278 A C 2.259 179.928 177.584 0.141 0.000 1.164 278 A CA 1.700 53.825 52.037 0.147 0.000 0.644 278 A CB -0.265 18.783 19.000 0.079 0.000 0.805 278 A HN 0.395 nan 8.150 nan 0.000 0.449 279 K N -1.545 118.954 120.400 0.164 0.000 2.097 279 K HA -0.135 4.868 4.320 1.139 0.000 0.206 279 K C 1.736 178.382 176.600 0.077 0.000 1.049 279 K CA 1.612 57.961 56.287 0.104 0.000 0.933 279 K CB -0.312 32.250 32.500 0.103 0.000 0.717 279 K HN 0.523 nan 8.250 nan 0.000 0.442 280 F N 1.702 121.636 119.950 -0.026 0.000 2.163 280 F HA -0.099 5.112 4.527 1.140 0.000 0.297 280 F C 1.835 177.619 175.800 -0.027 0.000 1.094 280 F CA 0.911 58.835 58.000 -0.126 0.000 1.290 280 F CB 0.042 38.884 39.000 -0.263 0.000 1.017 280 F HN -0.145 nan 8.300 nan 0.000 0.483 281 I N -0.085 120.539 120.570 0.090 0.000 2.361 281 I HA -0.258 4.596 4.170 1.139 0.000 0.251 281 I C 2.229 178.308 176.117 -0.064 0.000 1.133 281 I CA 1.190 62.508 61.300 0.029 0.000 1.413 281 I CB -1.258 36.840 38.000 0.162 0.000 1.073 281 I HN 0.272 nan 8.210 nan 0.000 0.424 282 M N 0.136 119.709 119.600 -0.045 0.000 2.296 282 M HA 0.003 5.167 4.480 1.139 0.000 0.265 282 M C 1.506 177.744 176.300 -0.102 0.000 1.064 282 M CA 1.433 56.702 55.300 -0.052 0.000 1.109 282 M CB -0.251 32.337 32.600 -0.021 0.000 1.396 282 M HN 0.380 nan 8.290 nan 0.000 0.430 283 G N -1.490 107.202 108.800 -0.180 0.000 2.425 283 G HA2 -0.159 4.485 3.960 1.139 0.000 0.177 283 G HA3 -0.159 4.485 3.960 1.139 0.000 0.177 283 G C -0.238 174.535 174.900 -0.213 0.000 0.999 283 G CA -0.048 44.929 45.100 -0.206 0.000 0.723 283 G HN 0.399 nan 8.290 nan 0.000 0.491 284 D N 1.359 121.648 120.400 -0.185 0.000 2.453 284 D HA 0.606 5.929 4.640 1.139 0.000 0.223 284 D C 1.623 177.837 176.300 -0.144 0.000 1.183 284 D CA 0.403 54.320 54.000 -0.138 0.000 0.933 284 D CB 0.675 41.422 40.800 -0.089 0.000 1.038 284 D HN 0.026 nan 8.370 nan 0.000 0.513 285 S N 0.856 116.469 115.700 -0.146 0.000 2.419 285 S HA -0.182 4.971 4.470 1.139 0.000 0.233 285 S C 2.089 176.697 174.600 0.013 0.000 1.016 285 S CA 1.066 59.248 58.200 -0.030 0.000 0.974 285 S CB -0.100 63.072 63.200 -0.046 0.000 0.786 285 S HN 0.657 nan 8.310 nan 0.000 0.492 286 S N 1.859 117.513 115.700 -0.078 0.000 2.447 286 S HA -0.072 5.081 4.470 1.139 0.000 0.233 286 S C 1.929 176.382 174.600 -0.246 0.000 1.006 286 S CA 0.933 59.056 58.200 -0.128 0.000 0.957 286 S CB -0.861 62.278 63.200 -0.101 0.000 0.773 286 S HN 0.513 nan 8.310 nan 0.000 0.507 287 V N -0.712 118.996 119.914 -0.344 0.000 2.970 287 V HA -0.056 4.748 4.120 1.139 0.000 0.260 287 V C 2.462 177.781 176.094 -1.292 0.000 1.100 287 V CA 1.586 63.480 62.300 -0.675 0.000 1.122 287 V CB -1.214 30.241 31.823 -0.614 0.000 0.721 287 V HN 0.509 nan 8.190 nan 0.000 0.483 288 Q N 0.258 119.429 119.800 -1.048 0.000 2.172 288 Q HA -0.181 4.843 4.340 1.139 0.000 0.200 288 Q C 1.866 177.586 176.000 -0.467 0.000 0.964 288 Q CA 1.813 57.000 55.803 -1.027 0.000 0.855 288 Q CB -0.017 28.189 28.738 -0.888 0.000 0.918 288 Q HN 0.732 nan 8.270 nan 0.000 0.444 289 D N -0.005 120.192 120.400 -0.337 0.000 2.234 289 D HA -0.119 5.205 4.640 1.139 0.000 0.205 289 D C 1.633 177.848 176.300 -0.141 0.000 0.962 289 D CA 0.812 54.710 54.000 -0.170 0.000 0.855 289 D CB 0.084 40.810 40.800 -0.123 0.000 0.951 289 D HN 0.384 nan 8.370 nan 0.000 0.500 290 Q N -0.456 119.208 119.800 -0.227 0.000 2.230 290 Q HA -0.096 4.927 4.340 1.139 0.000 0.202 290 Q C 1.950 177.950 176.000 -0.001 0.000 0.963 290 Q CA 0.630 56.351 55.803 -0.137 0.000 0.866 290 Q CB 0.099 28.732 28.738 -0.175 0.000 0.931 290 Q HN 0.361 nan 8.270 nan 0.000 0.452 291 W N 1.191 122.439 121.300 -0.086 0.000 2.418 291 W HA -0.025 5.322 4.660 1.146 0.000 0.292 291 W C 2.006 178.496 176.519 -0.047 0.000 1.213 291 W CA 0.488 57.788 57.345 -0.075 0.000 1.283 291 W CB -0.574 28.825 29.460 -0.101 0.000 1.119 291 W HN 0.121 nan 8.180 nan 0.000 0.542 292 K N 0.775 121.280 120.400 0.174 0.000 2.097 292 K HA -0.178 4.826 4.320 1.139 0.000 0.206 292 K C 1.693 178.325 176.600 0.053 0.000 1.049 292 K CA 1.586 57.950 56.287 0.127 0.000 0.933 292 K CB -0.042 32.509 32.500 0.085 0.000 0.717 292 K HN 0.105 nan 8.250 nan 0.000 0.442 293 E N 0.188 120.385 120.200 -0.006 0.000 2.112 293 E HA -0.098 4.935 4.350 1.139 0.000 0.190 293 E C 1.834 178.279 176.600 -0.259 0.000 0.979 293 E CA 0.711 57.058 56.400 -0.089 0.000 0.814 293 E CB 0.125 29.788 29.700 -0.061 0.000 0.762 293 E HN 0.268 nan 8.360 nan 0.000 0.460 294 L N 0.898 122.023 121.223 -0.164 0.000 2.492 294 L HA -0.032 4.992 4.340 1.139 0.000 0.223 294 L C 2.354 179.094 176.870 -0.216 0.000 1.132 294 L CA 0.508 55.220 54.840 -0.214 0.000 0.850 294 L CB -0.034 42.017 42.059 -0.013 0.000 0.966 294 L HN 0.141 nan 8.230 nan 0.000 0.454 295 S N -2.249 113.380 115.700 -0.119 0.000 2.470 295 S HA -0.118 5.036 4.470 1.139 0.000 0.225 295 S C 0.608 175.244 174.600 0.061 0.000 1.006 295 S CA 0.060 58.233 58.200 -0.045 0.000 0.934 295 S CB -0.320 62.958 63.200 0.129 0.000 0.778 295 S HN 0.548 nan 8.310 nan 0.000 0.517 296 H N 1.775 120.907 119.070 0.102 0.000 2.756 296 H HA -0.132 5.107 4.556 1.138 0.000 0.315 296 H C 0.882 176.317 175.328 0.178 0.000 1.210 296 H CA 0.834 56.946 56.048 0.106 0.000 1.150 296 H CB -2.034 27.760 29.762 0.054 0.000 1.463 296 H HN 0.869 nan 8.280 nan 0.000 0.427 297 E N -0.440 119.947 120.200 0.312 0.000 2.478 297 E HA -0.028 5.006 4.350 1.139 0.000 0.198 297 E C 0.161 176.836 176.600 0.126 0.000 1.046 297 E CA 0.865 57.435 56.400 0.284 0.000 0.870 297 E CB 0.365 30.254 29.700 0.315 0.000 0.818 297 E HN 0.619 nan 8.360 nan 0.000 0.527 298 D N 0.000 120.475 120.400 0.125 0.000 6.856 298 D HA 0.000 5.324 4.640 1.139 0.000 0.175 298 D CA 0.000 54.045 54.000 0.075 0.000 0.868 298 D CB 0.000 40.842 40.800 0.070 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683