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 3ijr_1_D DATA FIRST_RESID 8 DATA SEQUENCE VTXPAQHQNK QPGIESLXNP LPQFEDPNYK GSEKLKGKNV LITGGDSGIG DATA SEQUENCE RAVSIAFAKE GANIAIAYLD EEGDANETKQ YVEKEGVKCV LLPGDLSDEQ DATA SEQUENCE HCKDIVQETV RQLGSLNILV NNVAQQYPQQ GLEYITAEQL EKTFRINIFS DATA SEQUENCE YFHVTKAALS HLKQGDVIIN TASIVAYEGN ETLIDYSATK GAIVAFTRSL DATA SEQUENCE SQSLVQKGIR VNGVAPGPIW TPLIPSSFDE KKVSQFGSNV PXQRPGQPYE DATA SEQUENCE LAPAYVYLAS SDSSYVTGQX IHVNGGVIVN G 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.062 176.094 -0.054 0.000 1.182 8 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 8 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 12 A N 2.883 125.733 122.820 0.050 0.000 2.548 12 A HA 0.459 4.779 4.320 0.001 0.000 0.247 12 A C 0.420 178.066 177.584 0.102 0.000 1.067 12 A CA 0.849 52.931 52.037 0.075 0.000 0.757 12 A CB -0.070 18.961 19.000 0.051 0.000 0.996 12 A HN 0.691 nan 8.150 nan 0.000 0.504 13 Q N 1.610 121.496 119.800 0.144 0.000 2.633 13 Q HA 0.611 4.952 4.340 0.001 0.000 0.289 13 Q C -1.520 174.601 176.000 0.202 0.000 0.940 13 Q CA -0.871 55.024 55.803 0.154 0.000 0.785 13 Q CB 1.235 30.067 28.738 0.155 0.000 1.467 13 Q HN 0.927 nan 8.270 nan 0.000 0.401 14 H N -0.356 118.740 119.070 0.044 0.000 3.085 14 H HA 0.366 4.923 4.556 0.001 0.000 0.356 14 H C -1.752 173.574 175.328 -0.003 0.000 1.178 14 H CA -0.191 55.869 56.048 0.020 0.000 1.214 14 H CB 2.306 32.084 29.762 0.027 0.000 1.881 14 H HN 0.659 nan 8.280 nan 0.000 0.538 15 Q N 2.559 122.000 119.800 -0.598 0.000 2.309 15 Q HA 0.291 4.631 4.340 0.001 0.000 0.264 15 Q C 0.151 175.855 176.000 -0.492 0.000 1.008 15 Q CA -1.091 54.486 55.803 -0.377 0.000 0.853 15 Q CB 1.616 30.191 28.738 -0.272 0.000 1.314 15 Q HN 0.640 nan 8.270 nan 0.000 0.448 16 N N 1.178 119.794 118.700 -0.139 0.000 2.331 16 N HA -0.070 4.670 4.740 0.001 0.000 0.180 16 N C -0.368 175.125 175.510 -0.027 0.000 1.019 16 N CA 1.005 54.054 53.050 -0.001 0.000 0.881 16 N CB 0.167 38.687 38.487 0.054 0.000 0.972 16 N HN 0.441 nan 8.380 nan 0.000 0.435 17 K N -0.091 120.267 120.400 -0.070 0.000 2.259 17 K HA 0.434 4.755 4.320 0.001 0.000 0.249 17 K C -0.648 175.903 176.600 -0.081 0.000 0.942 17 K CA -0.778 55.482 56.287 -0.044 0.000 0.816 17 K CB 1.893 34.380 32.500 -0.022 0.000 1.155 17 K HN -0.173 nan 8.250 nan 0.000 0.428 18 Q N 1.727 121.501 119.800 -0.043 0.000 2.365 18 Q HA 0.459 4.800 4.340 0.001 0.000 0.269 18 Q C -2.327 173.655 176.000 -0.029 0.000 1.061 18 Q CA -2.333 53.423 55.803 -0.080 0.000 0.816 18 Q CB 1.607 30.275 28.738 -0.116 0.000 1.325 18 Q HN 0.543 nan 8.270 nan 0.000 0.446 19 P HA 0.097 nan 4.420 nan 0.000 0.268 19 P C -0.336 176.901 177.300 -0.106 0.000 1.204 19 P CA -0.018 63.031 63.100 -0.085 0.000 0.768 19 P CB 0.630 32.303 31.700 -0.046 0.000 0.842 20 G N 2.721 111.428 108.800 -0.155 0.000 2.636 20 G HA2 0.330 4.290 3.960 0.001 0.000 0.246 20 G HA3 0.330 4.290 3.960 0.001 0.000 0.246 20 G C -0.503 174.309 174.900 -0.147 0.000 1.216 20 G CA -0.366 44.629 45.100 -0.175 0.000 0.854 20 G HN 0.394 nan 8.290 nan 0.000 0.572 21 I N 0.614 121.100 120.570 -0.141 0.000 2.339 21 I HA 0.225 4.396 4.170 0.001 0.000 0.290 21 I C 1.078 177.114 176.117 -0.135 0.000 0.994 21 I CA -0.673 60.556 61.300 -0.118 0.000 1.191 21 I CB 1.206 39.154 38.000 -0.085 0.000 1.343 21 I HN 0.883 nan 8.210 nan 0.000 0.458 22 E N 3.676 123.793 120.200 -0.138 0.000 2.072 22 E HA -0.179 4.171 4.350 0.001 0.000 0.191 22 E C 1.807 178.359 176.600 -0.080 0.000 0.985 22 E CA 1.651 57.968 56.400 -0.139 0.000 0.801 22 E CB 0.403 30.019 29.700 -0.141 0.000 0.750 22 E HN 0.739 nan 8.360 nan 0.000 0.452 23 S N -0.046 115.618 115.700 -0.059 0.000 2.493 23 S HA -0.086 4.384 4.470 0.001 0.000 0.243 23 S C 1.034 175.626 174.600 -0.013 0.000 0.991 23 S CA 0.318 58.505 58.200 -0.021 0.000 0.957 23 S CB -0.370 62.818 63.200 -0.020 0.000 0.756 23 S HN 0.130 nan 8.310 nan 0.000 0.521 27 P HA 0.299 nan 4.420 nan 0.000 0.276 27 P C -0.311 177.210 177.300 0.367 0.000 1.261 27 P CA -0.499 62.728 63.100 0.211 0.000 0.800 27 P CB 1.145 32.908 31.700 0.105 0.000 1.066 28 L N 1.768 123.134 121.223 0.238 0.000 2.367 28 L HA 0.234 4.575 4.340 0.001 0.000 0.275 28 L C -1.814 175.224 176.870 0.279 0.000 1.129 28 L CA -1.824 53.149 54.840 0.222 0.000 0.839 28 L CB -0.324 41.827 42.059 0.152 0.000 1.133 28 L HN 0.241 nan 8.230 nan 0.000 0.453 29 P HA -0.056 nan 4.420 nan 0.000 0.266 29 P C -0.878 176.563 177.300 0.235 0.000 1.195 29 P CA -0.066 63.232 63.100 0.331 0.000 0.768 29 P CB 0.392 32.187 31.700 0.158 0.000 0.838 30 Q N 2.555 122.478 119.800 0.205 0.000 2.337 30 Q HA 0.189 4.529 4.340 0.001 0.000 0.255 30 Q C -0.127 175.956 176.000 0.138 0.000 0.997 30 Q CA -0.298 55.531 55.803 0.043 0.000 0.925 30 Q CB 0.021 28.803 28.738 0.072 0.000 1.212 30 Q HN 0.478 nan 8.270 nan 0.000 0.436 31 F N 1.726 121.689 119.950 0.021 0.000 2.695 31 F HA 0.450 4.978 4.527 0.001 0.000 0.303 31 F C 0.053 175.827 175.800 -0.042 0.000 1.091 31 F CA -0.618 57.370 58.000 -0.021 0.000 1.300 31 F CB 0.464 39.378 39.000 -0.142 0.000 1.071 31 F HN 0.376 nan 8.300 nan 0.000 0.578 32 E N 1.163 121.137 120.200 -0.376 0.000 2.292 32 E HA 0.174 4.525 4.350 0.001 0.000 0.272 32 E C -1.786 174.581 176.600 -0.389 0.000 0.881 32 E CA -0.839 55.391 56.400 -0.284 0.000 0.754 32 E CB 1.609 31.065 29.700 -0.406 0.000 1.201 32 E HN 0.083 nan 8.360 nan 0.000 0.425 33 D N 5.477 125.715 120.400 -0.270 0.000 2.317 33 D HA 0.194 4.835 4.640 0.001 0.000 0.234 33 D C -1.508 174.722 176.300 -0.117 0.000 1.112 33 D CA -2.370 51.427 54.000 -0.338 0.000 0.840 33 D CB 1.630 42.373 40.800 -0.095 0.000 1.078 33 D HN 0.200 nan 8.370 nan 0.000 0.486 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 0.529 177.832 177.300 0.005 0.000 1.148 34 P CA 0.803 63.867 63.100 -0.060 0.000 0.822 34 P CB 0.408 32.059 31.700 -0.082 0.000 0.784 35 N N -1.525 117.179 118.700 0.006 0.000 2.515 35 N HA -0.065 4.675 4.740 0.001 0.000 0.185 35 N C 0.444 175.998 175.510 0.073 0.000 1.109 35 N CA 0.047 53.115 53.050 0.030 0.000 0.903 35 N CB -0.889 37.607 38.487 0.015 0.000 0.969 35 N HN 0.288 nan 8.380 nan 0.000 0.450 36 Y N 2.034 122.335 120.300 0.001 0.000 2.526 36 Y HA 0.020 4.570 4.550 0.001 0.000 0.330 36 Y C 0.490 176.413 175.900 0.039 0.000 1.156 36 Y CA 0.176 58.298 58.100 0.036 0.000 1.419 36 Y CB 0.408 38.903 38.460 0.058 0.000 1.250 36 Y HN -0.221 nan 8.280 nan 0.000 0.540 37 K N 5.209 125.353 120.400 -0.427 0.000 2.413 37 K HA 0.499 4.819 4.320 0.001 0.000 0.257 37 K C -0.130 176.244 176.600 -0.377 0.000 0.946 37 K CA -0.703 55.438 56.287 -0.245 0.000 0.823 37 K CB 0.899 33.306 32.500 -0.155 0.000 1.109 37 K HN 0.908 nan 8.250 nan 0.000 0.427 38 G N 0.819 109.576 108.800 -0.072 0.000 2.569 38 G HA2 0.201 4.162 3.960 0.001 0.000 0.249 38 G HA3 0.201 4.162 3.960 0.001 0.000 0.249 38 G C 0.031 174.920 174.900 -0.019 0.000 1.216 38 G CA -0.425 44.694 45.100 0.031 0.000 0.845 38 G HN 0.649 nan 8.290 nan 0.000 0.568 39 S N -1.393 114.310 115.700 0.005 0.000 3.041 39 S HA 0.272 4.742 4.470 0.001 0.000 0.250 39 S C 0.152 174.758 174.600 0.011 0.000 0.898 39 S CA 0.130 58.327 58.200 -0.004 0.000 1.100 39 S CB -0.049 63.136 63.200 -0.025 0.000 1.149 39 S HN 0.809 nan 8.310 nan 0.000 0.540 40 E N 0.894 121.109 120.200 0.025 0.000 2.791 40 E HA -0.242 4.108 4.350 0.001 0.000 0.271 40 E C 0.710 177.313 176.600 0.005 0.000 1.044 40 E CA 0.832 57.242 56.400 0.017 0.000 0.814 40 E CB -1.551 28.155 29.700 0.010 0.000 1.400 40 E HN 0.646 nan 8.360 nan 0.000 0.423 41 K N 0.089 120.495 120.400 0.010 0.000 2.209 41 K HA -0.071 4.249 4.320 0.001 0.000 0.204 41 K C 1.401 177.970 176.600 -0.051 0.000 1.048 41 K CA 1.142 57.424 56.287 -0.009 0.000 0.940 41 K CB 0.073 32.581 32.500 0.013 0.000 0.729 41 K HN 0.281 nan 8.250 nan 0.000 0.451 42 L N 0.644 121.830 121.223 -0.061 0.000 3.288 42 L HA 0.213 4.553 4.340 0.001 0.000 0.293 42 L C -0.367 176.472 176.870 -0.051 0.000 1.294 42 L CA -0.648 54.131 54.840 -0.100 0.000 1.006 42 L CB 0.592 42.525 42.059 -0.209 0.000 1.407 42 L HN -0.177 nan 8.230 nan 0.000 0.592 43 K N 1.461 121.847 120.400 -0.024 0.000 2.453 43 K HA 0.281 4.601 4.320 0.001 0.000 0.280 43 K C 1.283 177.878 176.600 -0.008 0.000 1.045 43 K CA 1.265 57.548 56.287 -0.006 0.000 1.059 43 K CB 0.255 32.755 32.500 0.000 0.000 0.901 43 K HN 0.340 nan 8.250 nan 0.000 0.475 44 G N 3.034 111.834 108.800 0.001 0.000 2.184 44 G HA2 -0.251 3.709 3.960 0.001 0.000 0.264 44 G HA3 -0.251 3.709 3.960 0.001 0.000 0.264 44 G C -0.204 174.695 174.900 -0.001 0.000 0.975 44 G CA 0.200 45.301 45.100 0.002 0.000 0.642 44 G HN 0.514 nan 8.290 nan 0.000 0.536 45 K N 0.817 121.210 120.400 -0.011 0.000 2.237 45 K HA 0.330 4.650 4.320 0.001 0.000 0.270 45 K C -0.040 176.563 176.600 0.005 0.000 1.015 45 K CA -0.459 55.818 56.287 -0.016 0.000 0.949 45 K CB 0.519 32.988 32.500 -0.052 0.000 0.976 45 K HN 0.206 nan 8.250 nan 0.000 0.472 46 N N 1.478 120.185 118.700 0.012 0.000 2.424 46 N HA 0.250 4.991 4.740 0.001 0.000 0.271 46 N C -0.833 174.701 175.510 0.041 0.000 0.985 46 N CA -0.397 52.668 53.050 0.025 0.000 0.921 46 N CB 1.517 40.012 38.487 0.013 0.000 1.149 46 N HN 0.102 nan 8.380 nan 0.000 0.492 47 V N 2.418 122.375 119.914 0.072 0.000 2.628 47 V HA 0.438 4.559 4.120 0.001 0.000 0.306 47 V C -0.372 175.767 176.094 0.074 0.000 1.045 47 V CA -0.912 61.455 62.300 0.111 0.000 0.905 47 V CB 2.093 34.061 31.823 0.242 0.000 0.997 47 V HN 0.403 nan 8.190 nan 0.000 0.436 48 L N 6.273 127.531 121.223 0.057 0.000 2.319 48 L HA 0.650 4.990 4.340 0.001 0.000 0.281 48 L C -0.724 176.157 176.870 0.017 0.000 1.005 48 L CA 0.095 54.948 54.840 0.023 0.000 0.828 48 L CB 0.991 43.049 42.059 -0.002 0.000 1.227 48 L HN 0.541 nan 8.230 nan 0.000 0.415 49 I N 4.496 125.062 120.570 -0.006 0.000 2.382 49 I HA 0.303 4.473 4.170 0.001 0.000 0.286 49 I C 0.121 176.216 176.117 -0.037 0.000 1.002 49 I CA -0.627 60.645 61.300 -0.047 0.000 1.135 49 I CB 1.908 39.840 38.000 -0.114 0.000 1.288 49 I HN 0.650 nan 8.210 nan 0.000 0.448 50 T N 1.481 116.007 114.554 -0.046 0.000 2.817 50 T HA 0.490 4.840 4.350 0.001 0.000 0.293 50 T C 0.991 175.685 174.700 -0.010 0.000 0.964 50 T CA 0.182 62.273 62.100 -0.015 0.000 1.085 50 T CB 1.427 70.282 68.868 -0.022 0.000 0.921 50 T HN 1.067 nan 8.240 nan 0.000 0.502 51 G N 2.045 110.862 108.800 0.029 0.000 2.160 51 G HA2 -0.143 3.818 3.960 0.001 0.000 0.244 51 G HA3 -0.143 3.818 3.960 0.001 0.000 0.244 51 G C 0.769 175.643 174.900 -0.043 0.000 1.022 51 G CA -0.064 45.047 45.100 0.018 0.000 0.741 51 G HN 1.435 nan 8.290 nan 0.000 0.508 52 G N 0.252 109.023 108.800 -0.049 0.000 3.088 52 G HA2 0.291 4.251 3.960 0.001 0.000 0.212 52 G HA3 0.291 4.251 3.960 0.001 0.000 0.212 52 G C 1.175 175.982 174.900 -0.155 0.000 1.173 52 G CA 1.140 46.166 45.100 -0.123 0.000 0.779 52 G HN 0.709 nan 8.290 nan 0.000 0.540 53 D N 0.107 120.416 120.400 -0.150 0.000 2.289 53 D HA -0.017 4.623 4.640 0.001 0.000 0.207 53 D C 1.238 177.388 176.300 -0.251 0.000 0.966 53 D CA 0.916 54.766 54.000 -0.250 0.000 0.868 53 D CB 0.121 40.729 40.800 -0.319 0.000 0.943 53 D HN 0.362 nan 8.370 nan 0.000 0.514 54 S N -1.982 113.595 115.700 -0.206 0.000 2.688 54 S HA 0.543 5.014 4.470 0.001 0.000 0.275 54 S C 0.769 175.262 174.600 -0.178 0.000 1.175 54 S CA -0.271 57.803 58.200 -0.210 0.000 0.818 54 S CB 1.691 64.782 63.200 -0.181 0.000 1.157 54 S HN 0.456 nan 8.310 nan 0.000 0.482 55 G N 1.276 109.979 108.800 -0.161 0.000 2.652 55 G HA2 -0.312 3.648 3.960 0.001 0.000 0.318 55 G HA3 -0.312 3.648 3.960 0.001 0.000 0.318 55 G C 0.805 175.643 174.900 -0.103 0.000 1.295 55 G CA 0.685 45.714 45.100 -0.118 0.000 0.999 55 G HN 1.193 nan 8.290 nan 0.000 0.548 56 I N 1.672 122.184 120.570 -0.096 0.000 2.226 56 I HA -0.106 4.065 4.170 0.001 0.000 0.245 56 I C 3.140 179.103 176.117 -0.257 0.000 1.100 56 I CA 1.846 63.064 61.300 -0.136 0.000 1.374 56 I CB -0.817 37.130 38.000 -0.088 0.000 1.057 56 I HN 0.627 nan 8.210 nan 0.000 0.413 57 G N 0.803 109.461 108.800 -0.237 0.000 2.440 57 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 57 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 57 G C 1.746 176.478 174.900 -0.280 0.000 1.154 57 G CA 0.998 45.931 45.100 -0.279 0.000 0.767 57 G HN 0.337 nan 8.290 nan 0.000 0.552 58 R N 0.664 121.018 120.500 -0.244 0.000 2.083 58 R HA 0.015 4.356 4.340 0.001 0.000 0.237 58 R C 2.795 178.954 176.300 -0.234 0.000 1.137 58 R CA 1.738 57.672 56.100 -0.277 0.000 0.951 58 R CB -0.524 29.556 30.300 -0.366 0.000 0.851 58 R HN 0.259 nan 8.270 nan 0.000 0.434 59 A N 0.408 123.131 122.820 -0.162 0.000 1.933 59 A HA -0.075 4.245 4.320 0.001 0.000 0.218 59 A C 2.290 179.758 177.584 -0.194 0.000 1.175 59 A CA 1.566 53.555 52.037 -0.079 0.000 0.628 59 A CB -0.438 18.558 19.000 -0.007 0.000 0.814 59 A HN 0.252 nan 8.150 nan 0.000 0.444 60 V N -0.230 119.466 119.914 -0.363 0.000 2.307 60 V HA -0.206 3.914 4.120 0.001 0.000 0.245 60 V C 2.775 178.523 176.094 -0.576 0.000 1.045 60 V CA 2.232 64.175 62.300 -0.594 0.000 1.024 60 V CB -0.869 30.387 31.823 -0.946 0.000 0.651 60 V HN 0.555 nan 8.190 nan 0.000 0.449 61 S N 0.139 115.598 115.700 -0.402 0.000 2.365 61 S HA -0.181 4.289 4.470 0.001 0.000 0.225 61 S C 1.876 176.435 174.600 -0.067 0.000 1.039 61 S CA 1.945 60.012 58.200 -0.222 0.000 1.033 61 S CB -0.382 62.720 63.200 -0.163 0.000 0.887 61 S HN 0.515 nan 8.310 nan 0.000 0.447 62 I N 1.420 121.951 120.570 -0.065 0.000 2.252 62 I HA -0.158 4.013 4.170 0.001 0.000 0.245 62 I C 2.661 178.813 176.117 0.058 0.000 1.102 62 I CA 0.995 62.312 61.300 0.028 0.000 1.385 62 I CB -0.467 37.562 38.000 0.048 0.000 1.064 62 I HN 0.263 nan 8.210 nan 0.000 0.414 63 A N 0.796 123.617 122.820 0.001 0.000 1.933 63 A HA -0.184 4.136 4.320 0.001 0.000 0.218 63 A C 2.078 179.826 177.584 0.274 0.000 1.175 63 A CA 1.419 53.464 52.037 0.014 0.000 0.628 63 A CB -0.775 18.155 19.000 -0.117 0.000 0.814 63 A HN 0.296 nan 8.150 nan 0.000 0.444 64 F N 0.220 120.180 119.950 0.018 0.000 2.171 64 F HA -0.067 4.460 4.527 0.001 0.000 0.300 64 F C 2.792 178.626 175.800 0.057 0.000 1.090 64 F CA 0.327 58.355 58.000 0.047 0.000 1.293 64 F CB -1.035 37.981 39.000 0.026 0.000 1.013 64 F HN 0.280 nan 8.300 nan 0.000 0.486 65 A N -0.105 122.859 122.820 0.240 0.000 1.898 65 A HA -0.200 4.121 4.320 0.001 0.000 0.216 65 A C 2.266 179.937 177.584 0.146 0.000 1.181 65 A CA 1.530 53.661 52.037 0.156 0.000 0.620 65 A CB -0.647 18.427 19.000 0.124 0.000 0.819 65 A HN 0.308 nan 8.150 nan 0.000 0.442 66 K N -0.245 120.259 120.400 0.175 0.000 2.211 66 K HA -0.118 4.202 4.320 0.001 0.000 0.204 66 K C 1.149 177.860 176.600 0.185 0.000 1.047 66 K CA 1.273 57.677 56.287 0.195 0.000 0.935 66 K CB -0.020 32.646 32.500 0.277 0.000 0.728 66 K HN 0.382 nan 8.250 nan 0.000 0.452 67 E N -0.596 119.713 120.200 0.183 0.000 2.489 67 E HA 0.025 4.376 4.350 0.001 0.000 0.193 67 E C 0.880 177.517 176.600 0.061 0.000 1.057 67 E CA 0.488 56.960 56.400 0.121 0.000 0.866 67 E CB 0.829 30.590 29.700 0.102 0.000 0.916 67 E HN 0.491 nan 8.360 nan 0.000 0.500 68 G N 0.913 109.757 108.800 0.072 0.000 2.144 68 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 68 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 68 G C 0.416 175.339 174.900 0.038 0.000 0.988 68 G CA 0.089 45.217 45.100 0.048 0.000 0.659 68 G HN 0.480 nan 8.290 nan 0.000 0.522 69 A N -0.009 122.842 122.820 0.051 0.000 2.316 69 A HA 0.688 5.009 4.320 0.001 0.000 0.284 69 A C 0.312 177.941 177.584 0.075 0.000 1.115 69 A CA -0.470 51.596 52.037 0.049 0.000 0.812 69 A CB 0.440 19.469 19.000 0.049 0.000 1.064 69 A HN 0.300 nan 8.150 nan 0.000 0.489 70 N N 1.288 120.023 118.700 0.058 0.000 2.499 70 N HA 0.379 5.119 4.740 0.001 0.000 0.281 70 N C -0.893 174.661 175.510 0.072 0.000 1.098 70 N CA -0.087 52.996 53.050 0.056 0.000 0.979 70 N CB 1.263 39.772 38.487 0.036 0.000 1.121 70 N HN 0.387 nan 8.380 nan 0.000 0.466 71 I N 1.141 121.751 120.570 0.067 0.000 2.418 71 I HA 0.346 4.516 4.170 0.001 0.000 0.287 71 I C 0.116 176.257 176.117 0.040 0.000 1.008 71 I CA -1.263 60.077 61.300 0.067 0.000 1.104 71 I CB 0.833 38.869 38.000 0.061 0.000 1.264 71 I HN 0.347 nan 8.210 nan 0.000 0.438 72 A N 7.977 130.819 122.820 0.036 0.000 2.260 72 A HA 0.777 5.098 4.320 0.001 0.000 0.314 72 A C -0.266 177.338 177.584 0.033 0.000 1.257 72 A CA -0.415 51.639 52.037 0.029 0.000 0.871 72 A CB 0.352 19.360 19.000 0.013 0.000 1.166 72 A HN 0.651 nan 8.150 nan 0.000 0.522 73 I N 2.757 123.361 120.570 0.056 0.000 2.355 73 I HA 0.472 4.642 4.170 0.001 0.000 0.288 73 I C 0.577 176.811 176.117 0.195 0.000 0.999 73 I CA -0.223 61.125 61.300 0.081 0.000 1.163 73 I CB 1.652 39.676 38.000 0.040 0.000 1.316 73 I HN 0.681 nan 8.210 nan 0.000 0.454 74 A N 7.245 130.155 122.820 0.150 0.000 2.303 74 A HA 0.863 5.184 4.320 0.001 0.000 0.317 74 A C -0.995 176.734 177.584 0.242 0.000 1.149 74 A CA -0.236 51.884 52.037 0.138 0.000 0.822 74 A CB 0.755 19.782 19.000 0.045 0.000 1.131 74 A HN 0.753 nan 8.150 nan 0.000 0.493 75 Y N -0.759 119.558 120.300 0.028 0.000 2.713 75 Y HA 0.551 5.102 4.550 0.001 0.000 0.335 75 Y C 0.040 175.950 175.900 0.017 0.000 1.222 75 Y CA -1.125 56.978 58.100 0.006 0.000 1.061 75 Y CB 0.368 38.813 38.460 -0.024 0.000 1.314 75 Y HN 0.530 nan 8.280 nan 0.000 0.453 76 L N 1.510 122.755 121.223 0.037 0.000 1.971 76 L HA 0.114 4.455 4.340 0.001 0.000 0.208 76 L C 0.948 177.759 176.870 -0.098 0.000 1.083 76 L CA 2.780 57.586 54.840 -0.057 0.000 0.753 76 L CB -0.561 41.501 42.059 0.003 0.000 0.893 76 L HN 0.990 nan 8.230 nan 0.000 0.436 77 D N -3.120 117.331 120.400 0.084 0.000 2.567 77 D HA 0.046 4.687 4.640 0.001 0.000 0.268 77 D C -0.211 176.213 176.300 0.206 0.000 1.448 77 D CA -0.141 53.924 54.000 0.108 0.000 0.811 77 D CB -0.897 39.918 40.800 0.025 0.000 1.192 77 D HN 0.282 nan 8.370 nan 0.000 0.488 78 E N 1.105 121.471 120.200 0.277 0.000 1.972 78 E HA 0.165 4.515 4.350 0.001 0.000 0.292 78 E C 0.943 177.523 176.600 -0.033 0.000 1.193 78 E CA -0.032 56.413 56.400 0.075 0.000 1.228 78 E CB 1.025 30.717 29.700 -0.013 0.000 1.167 78 E HN 0.116 nan 8.360 nan 0.000 0.479 79 E N 1.513 121.749 120.200 0.060 0.000 2.077 79 E HA -0.129 4.221 4.350 0.001 0.000 0.193 79 E C 1.973 178.518 176.600 -0.092 0.000 0.989 79 E CA 1.629 58.038 56.400 0.016 0.000 0.800 79 E CB -0.244 29.504 29.700 0.079 0.000 0.746 79 E HN 0.542 nan 8.360 nan 0.000 0.452 80 G N 0.384 109.143 108.800 -0.069 0.000 2.433 80 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 80 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 80 G C 1.293 176.124 174.900 -0.116 0.000 1.186 80 G CA 0.972 46.028 45.100 -0.073 0.000 0.779 80 G HN 0.229 nan 8.290 nan 0.000 0.543 81 D N 1.026 121.339 120.400 -0.145 0.000 2.104 81 D HA -0.077 4.563 4.640 0.001 0.000 0.194 81 D C 2.839 178.978 176.300 -0.268 0.000 0.994 81 D CA 1.412 55.297 54.000 -0.191 0.000 0.830 81 D CB -0.554 40.130 40.800 -0.194 0.000 0.959 81 D HN 0.289 nan 8.370 nan 0.000 0.452 82 A N 0.672 123.250 122.820 -0.404 0.000 1.902 82 A HA -0.241 4.079 4.320 0.001 0.000 0.217 82 A C 2.045 179.449 177.584 -0.301 0.000 1.181 82 A CA 2.006 53.717 52.037 -0.544 0.000 0.623 82 A CB -0.838 17.420 19.000 -1.237 0.000 0.818 82 A HN 0.258 nan 8.150 nan 0.000 0.443 83 N N -0.159 118.416 118.700 -0.209 0.000 2.120 83 N HA -0.171 4.569 4.740 0.001 0.000 0.188 83 N C 1.680 177.137 175.510 -0.089 0.000 1.024 83 N CA 1.920 54.902 53.050 -0.114 0.000 0.852 83 N CB -0.260 38.183 38.487 -0.074 0.000 1.003 83 N HN 0.625 nan 8.380 nan 0.000 0.424 84 E N -0.920 119.229 120.200 -0.085 0.000 2.058 84 E HA -0.163 4.188 4.350 0.001 0.000 0.194 84 E C 1.779 178.394 176.600 0.024 0.000 0.997 84 E CA 1.637 58.024 56.400 -0.022 0.000 0.801 84 E CB -0.281 29.413 29.700 -0.010 0.000 0.746 84 E HN 0.422 nan 8.360 nan 0.000 0.450 85 T N 1.273 115.769 114.554 -0.097 0.000 2.720 85 T HA -0.202 4.149 4.350 0.001 0.000 0.268 85 T C 1.836 176.520 174.700 -0.026 0.000 1.037 85 T CA 1.558 63.587 62.100 -0.117 0.000 1.144 85 T CB -0.153 68.579 68.868 -0.226 0.000 0.864 85 T HN 0.122 nan 8.240 nan 0.000 0.444 86 K N 0.433 120.799 120.400 -0.057 0.000 2.103 86 K HA -0.154 4.166 4.320 0.001 0.000 0.207 86 K C 2.428 179.020 176.600 -0.014 0.000 1.048 86 K CA 1.041 57.310 56.287 -0.031 0.000 0.930 86 K CB 0.034 32.509 32.500 -0.041 0.000 0.716 86 K HN 0.188 nan 8.250 nan 0.000 0.444 87 Q N -0.366 119.414 119.800 -0.034 0.000 2.050 87 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 87 Q C 2.059 178.002 176.000 -0.096 0.000 0.980 87 Q CA 1.648 57.395 55.803 -0.094 0.000 0.840 87 Q CB -0.602 28.029 28.738 -0.178 0.000 0.898 87 Q HN 0.468 nan 8.270 nan 0.000 0.424 88 Y N 0.368 120.657 120.300 -0.019 0.000 2.224 88 Y HA -0.182 4.368 4.550 0.001 0.000 0.289 88 Y C 2.523 178.436 175.900 0.022 0.000 1.146 88 Y CA 0.906 59.020 58.100 0.023 0.000 1.182 88 Y CB -0.427 38.060 38.460 0.045 0.000 0.983 88 Y HN -0.128 nan 8.280 nan 0.000 0.524 89 V N 0.070 120.069 119.914 0.142 0.000 2.261 89 V HA -0.287 3.834 4.120 0.001 0.000 0.246 89 V C 1.959 178.093 176.094 0.067 0.000 1.047 89 V CA 2.176 64.530 62.300 0.090 0.000 1.015 89 V CB -0.491 31.361 31.823 0.048 0.000 0.642 89 V HN 0.415 nan 8.190 nan 0.000 0.446 90 E N -0.317 119.906 120.200 0.037 0.000 2.268 90 E HA -0.227 4.124 4.350 0.001 0.000 0.195 90 E C 2.196 178.808 176.600 0.020 0.000 0.995 90 E CA 0.705 57.119 56.400 0.022 0.000 0.836 90 E CB -0.128 29.574 29.700 0.004 0.000 0.763 90 E HN 0.497 nan 8.360 nan 0.000 0.491 91 K N 1.126 121.537 120.400 0.018 0.000 2.211 91 K HA -0.175 4.145 4.320 0.001 0.000 0.204 91 K C 1.267 177.894 176.600 0.044 0.000 1.047 91 K CA 1.024 57.321 56.287 0.015 0.000 0.935 91 K CB 0.226 32.731 32.500 0.008 0.000 0.728 91 K HN -0.024 nan 8.250 nan 0.000 0.452 92 E N -0.638 119.601 120.200 0.064 0.000 2.489 92 E HA 0.020 4.370 4.350 0.001 0.000 0.193 92 E C 0.875 177.508 176.600 0.054 0.000 1.057 92 E CA 0.741 57.184 56.400 0.072 0.000 0.866 92 E CB 0.549 30.307 29.700 0.096 0.000 0.916 92 E HN 0.546 nan 8.360 nan 0.000 0.500 93 G N 1.287 110.111 108.800 0.041 0.000 2.137 93 G HA2 -0.275 3.686 3.960 0.001 0.000 0.237 93 G HA3 -0.275 3.686 3.960 0.001 0.000 0.237 93 G C 0.486 175.405 174.900 0.033 0.000 1.002 93 G CA 0.532 45.651 45.100 0.032 0.000 0.702 93 G HN 0.291 nan 8.290 nan 0.000 0.515 94 V N -3.949 115.988 119.914 0.039 0.000 3.177 94 V HA 0.883 5.004 4.120 0.001 0.000 0.319 94 V C 0.393 176.507 176.094 0.033 0.000 1.125 94 V CA -1.619 60.704 62.300 0.038 0.000 1.029 94 V CB 1.501 33.355 31.823 0.052 0.000 1.119 94 V HN 0.244 nan 8.190 nan 0.000 0.452 95 K N 0.353 120.771 120.400 0.030 0.000 2.174 95 K HA 0.632 4.952 4.320 0.001 0.000 0.275 95 K C -0.915 175.703 176.600 0.029 0.000 1.015 95 K CA -0.186 56.116 56.287 0.025 0.000 0.933 95 K CB 1.318 33.830 32.500 0.021 0.000 1.025 95 K HN 0.862 nan 8.250 nan 0.000 0.463 96 C N 2.871 122.185 119.300 0.023 0.000 2.535 96 C HA 0.542 5.002 4.460 0.001 0.000 0.319 96 C C -1.090 173.913 174.990 0.023 0.000 1.171 96 C CA -0.458 58.575 59.018 0.023 0.000 1.394 96 C CB 0.681 28.432 27.740 0.018 0.000 1.990 96 C HN 0.578 nan 8.230 nan 0.000 0.466 97 V N 6.997 126.928 119.914 0.029 0.000 2.540 97 V HA 0.499 4.620 4.120 0.001 0.000 0.302 97 V C -0.310 175.823 176.094 0.065 0.000 1.035 97 V CA -0.462 61.860 62.300 0.037 0.000 0.873 97 V CB 1.731 33.571 31.823 0.027 0.000 0.992 97 V HN 0.781 nan 8.190 nan 0.000 0.428 98 L N 5.728 127.007 121.223 0.094 0.000 2.282 98 L HA 0.572 4.912 4.340 0.001 0.000 0.288 98 L C -0.680 176.301 176.870 0.186 0.000 1.033 98 L CA -0.393 54.568 54.840 0.202 0.000 0.807 98 L CB 1.299 43.490 42.059 0.221 0.000 1.209 98 L HN 0.487 nan 8.230 nan 0.000 0.423 99 L N 5.818 127.150 121.223 0.181 0.000 2.457 99 L HA 0.383 4.724 4.340 0.001 0.000 0.252 99 L C -2.251 174.473 176.870 -0.243 0.000 1.132 99 L CA -1.614 53.230 54.840 0.007 0.000 0.938 99 L CB 1.022 43.085 42.059 0.007 0.000 1.246 99 L HN 0.356 nan 8.230 nan 0.000 0.476 100 P HA 0.502 nan 4.420 nan 0.000 0.274 100 P C 0.054 177.138 177.300 -0.359 0.000 1.237 100 P CA 0.119 62.700 63.100 -0.867 0.000 0.793 100 P CB 1.868 33.178 31.700 -0.651 0.000 0.977 101 G N 0.114 108.676 108.800 -0.396 0.000 2.333 101 G HA2 0.082 4.043 3.960 0.001 0.000 0.330 101 G HA3 0.082 4.043 3.960 0.001 0.000 0.330 101 G C -1.915 172.713 174.900 -0.453 0.000 1.465 101 G CA -0.699 44.053 45.100 -0.579 0.000 0.996 101 G HN 0.557 nan 8.290 nan 0.000 0.655 102 D N 0.506 120.631 120.400 -0.458 0.000 2.339 102 D HA 0.325 4.965 4.640 0.001 0.000 0.241 102 D C 1.573 177.871 176.300 -0.004 0.000 1.183 102 D CA -0.450 53.453 54.000 -0.162 0.000 0.859 102 D CB 1.044 41.773 40.800 -0.118 0.000 1.067 102 D HN 0.290 nan 8.370 nan 0.000 0.484 103 L N 2.837 124.140 121.223 0.133 0.000 2.610 103 L HA -0.051 4.289 4.340 0.001 0.000 0.232 103 L C 2.043 179.024 176.870 0.185 0.000 1.149 103 L CA 0.214 55.191 54.840 0.227 0.000 0.872 103 L CB -0.222 41.957 42.059 0.200 0.000 0.992 103 L HN 0.350 nan 8.230 nan 0.000 0.447 104 S N -2.499 113.282 115.700 0.134 0.000 2.603 104 S HA -0.073 4.398 4.470 0.001 0.000 0.220 104 S C 0.451 175.134 174.600 0.139 0.000 0.967 104 S CA -0.246 58.041 58.200 0.144 0.000 0.920 104 S CB -0.358 62.903 63.200 0.101 0.000 0.773 104 S HN 0.412 nan 8.310 nan 0.000 0.529 105 D N 1.056 121.527 120.400 0.117 0.000 2.303 105 D HA 0.234 4.875 4.640 0.001 0.000 0.236 105 D C 0.887 177.230 176.300 0.071 0.000 1.068 105 D CA -0.553 53.495 54.000 0.079 0.000 0.830 105 D CB 1.259 42.093 40.800 0.057 0.000 1.109 105 D HN 0.182 nan 8.370 nan 0.000 0.496 106 E N 2.601 122.779 120.200 -0.037 0.000 2.070 106 E HA -0.348 4.002 4.350 0.001 0.000 0.197 106 E C 1.358 177.908 176.600 -0.084 0.000 1.004 106 E CA 1.200 57.476 56.400 -0.207 0.000 0.805 106 E CB 0.211 29.620 29.700 -0.486 0.000 0.744 106 E HN 0.553 nan 8.360 nan 0.000 0.451 107 Q N 0.069 119.848 119.800 -0.035 0.000 2.096 107 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 107 Q C 1.925 177.948 176.000 0.039 0.000 0.982 107 Q CA 2.329 58.131 55.803 -0.001 0.000 0.850 107 Q CB -0.590 28.154 28.738 0.010 0.000 0.901 107 Q HN 0.485 nan 8.270 nan 0.000 0.422 108 H N -1.212 117.848 119.070 -0.016 0.000 2.421 108 H HA -0.085 4.472 4.556 0.001 0.000 0.298 108 H C 1.806 177.139 175.328 0.008 0.000 1.087 108 H CA 1.827 57.870 56.048 -0.008 0.000 1.330 108 H CB -0.430 29.324 29.762 -0.013 0.000 1.388 108 H HN 0.406 nan 8.280 nan 0.000 0.526 109 C N 0.630 119.925 119.300 -0.008 0.000 2.413 109 C HA -0.102 4.359 4.460 0.001 0.000 0.277 109 C C 2.570 177.531 174.990 -0.048 0.000 1.265 109 C CA 1.293 60.303 59.018 -0.013 0.000 1.752 109 C CB -0.586 27.234 27.740 0.133 0.000 1.998 109 C HN 0.618 nan 8.230 nan 0.000 0.489 110 K N 0.686 121.069 120.400 -0.030 0.000 2.025 110 K HA -0.111 4.210 4.320 0.001 0.000 0.207 110 K C 1.572 178.134 176.600 -0.063 0.000 1.049 110 K CA 1.525 57.803 56.287 -0.015 0.000 0.933 110 K CB -0.276 32.225 32.500 0.003 0.000 0.714 110 K HN 0.426 nan 8.250 nan 0.000 0.438 111 D N 1.341 121.677 120.400 -0.107 0.000 2.123 111 D HA -0.183 4.458 4.640 0.001 0.000 0.196 111 D C 1.917 178.108 176.300 -0.183 0.000 0.992 111 D CA 1.303 55.230 54.000 -0.123 0.000 0.833 111 D CB -0.364 40.383 40.800 -0.088 0.000 0.954 111 D HN 0.389 nan 8.370 nan 0.000 0.455 112 I N -1.627 118.752 120.570 -0.319 0.000 2.361 112 I HA -0.182 3.988 4.170 0.001 0.000 0.251 112 I C 2.053 178.088 176.117 -0.138 0.000 1.133 112 I CA 0.852 62.005 61.300 -0.244 0.000 1.413 112 I CB -0.351 37.481 38.000 -0.279 0.000 1.073 112 I HN -0.186 nan 8.210 nan 0.000 0.424 113 V N 1.163 121.008 119.914 -0.116 0.000 2.323 113 V HA -0.253 3.868 4.120 0.001 0.000 0.244 113 V C 2.779 178.783 176.094 -0.151 0.000 1.041 113 V CA 2.278 64.515 62.300 -0.105 0.000 1.025 113 V CB -0.847 30.950 31.823 -0.044 0.000 0.656 113 V HN 0.572 nan 8.190 nan 0.000 0.451 114 Q N -0.078 119.663 119.800 -0.098 0.000 2.096 114 Q HA -0.300 4.040 4.340 0.001 0.000 0.204 114 Q C 2.224 178.171 176.000 -0.087 0.000 0.982 114 Q CA 2.202 57.957 55.803 -0.081 0.000 0.850 114 Q CB -0.051 28.675 28.738 -0.019 0.000 0.901 114 Q HN 0.639 nan 8.270 nan 0.000 0.422 115 E N -0.415 119.739 120.200 -0.077 0.000 2.106 115 E HA -0.103 4.247 4.350 0.001 0.000 0.192 115 E C 1.762 178.326 176.600 -0.060 0.000 0.984 115 E CA 1.786 58.153 56.400 -0.056 0.000 0.806 115 E CB -0.204 29.466 29.700 -0.049 0.000 0.750 115 E HN 0.355 nan 8.360 nan 0.000 0.458 116 T N -0.316 114.189 114.554 -0.082 0.000 2.708 116 T HA -0.110 4.240 4.350 0.001 0.000 0.266 116 T C 1.854 176.500 174.700 -0.089 0.000 1.037 116 T CA 1.416 63.472 62.100 -0.073 0.000 1.146 116 T CB -0.310 68.512 68.868 -0.078 0.000 0.865 116 T HN 0.010 nan 8.240 nan 0.000 0.435 117 V N 2.196 122.017 119.914 -0.155 0.000 2.515 117 V HA -0.172 3.949 4.120 0.001 0.000 0.250 117 V C 2.594 178.646 176.094 -0.070 0.000 1.058 117 V CA 1.959 64.164 62.300 -0.158 0.000 1.064 117 V CB -0.682 30.938 31.823 -0.338 0.000 0.675 117 V HN 0.492 nan 8.190 nan 0.000 0.461 118 R N 0.020 120.487 120.500 -0.055 0.000 2.090 118 R HA -0.118 4.223 4.340 0.001 0.000 0.228 118 R C 2.097 178.389 176.300 -0.014 0.000 1.110 118 R CA 1.352 57.439 56.100 -0.022 0.000 0.973 118 R CB -0.252 30.040 30.300 -0.014 0.000 0.869 118 R HN 0.416 nan 8.270 nan 0.000 0.440 119 Q N 0.578 120.368 119.800 -0.018 0.000 2.165 119 Q HA 0.082 4.423 4.340 0.001 0.000 0.197 119 Q C 2.227 178.225 176.000 -0.005 0.000 0.952 119 Q CA 0.971 56.770 55.803 -0.007 0.000 0.848 119 Q CB 0.173 28.909 28.738 -0.004 0.000 0.931 119 Q HN 0.407 nan 8.270 nan 0.000 0.470 120 L N -0.999 120.218 121.223 -0.011 0.000 2.375 120 L HA 0.147 4.488 4.340 0.001 0.000 0.215 120 L C 1.387 178.255 176.870 -0.003 0.000 1.108 120 L CA 0.789 55.627 54.840 -0.004 0.000 0.830 120 L CB -0.021 42.035 42.059 -0.004 0.000 0.959 120 L HN 0.423 nan 8.230 nan 0.000 0.457 121 G N -0.647 108.148 108.800 -0.009 0.000 2.254 121 G HA2 -0.255 3.705 3.960 0.001 0.000 0.225 121 G HA3 -0.255 3.705 3.960 0.001 0.000 0.225 121 G C 0.319 175.222 174.900 0.005 0.000 1.003 121 G CA 0.138 45.239 45.100 0.001 0.000 0.622 121 G HN 0.360 nan 8.290 nan 0.000 0.507 122 S N -1.792 113.905 115.700 -0.005 0.000 2.656 122 S HA 0.672 5.143 4.470 0.001 0.000 0.265 122 S C -2.403 172.189 174.600 -0.014 0.000 1.132 122 S CA 0.228 58.432 58.200 0.006 0.000 0.819 122 S CB 1.186 64.403 63.200 0.029 0.000 1.119 122 S HN 1.593 nan 8.310 nan 0.000 0.476 123 L N 2.604 123.831 121.223 0.006 0.000 2.409 123 L HA 0.682 5.023 4.340 0.001 0.000 0.272 123 L C -0.365 176.523 176.870 0.029 0.000 0.980 123 L CA 0.032 54.875 54.840 0.004 0.000 0.826 123 L CB 1.377 43.422 42.059 -0.023 0.000 1.268 123 L HN 0.798 nan 8.230 nan 0.000 0.407 124 N N 4.074 122.787 118.700 0.022 0.000 2.516 124 N HA 0.410 5.150 4.740 0.001 0.000 0.197 124 N C -0.716 174.805 175.510 0.018 0.000 1.064 124 N CA 0.172 53.231 53.050 0.016 0.000 0.866 124 N CB 0.589 39.076 38.487 0.000 0.000 1.255 124 N HN 0.416 nan 8.380 nan 0.000 0.447 125 I N 1.408 121.998 120.570 0.033 0.000 2.478 125 I HA 0.301 4.471 4.170 0.001 0.000 0.287 125 I C -1.640 174.527 176.117 0.083 0.000 1.042 125 I CA -0.909 60.426 61.300 0.058 0.000 1.067 125 I CB 2.453 40.495 38.000 0.069 0.000 1.233 125 I HN -0.069 nan 8.210 nan 0.000 0.431 126 L N 8.408 129.673 121.223 0.070 0.000 2.305 126 L HA 0.622 4.962 4.340 0.001 0.000 0.284 126 L C -0.954 175.953 176.870 0.061 0.000 1.013 126 L CA -0.375 54.496 54.840 0.051 0.000 0.819 126 L CB 1.661 43.735 42.059 0.026 0.000 1.227 126 L HN 0.337 nan 8.230 nan 0.000 0.417 127 V N 5.495 125.437 119.914 0.048 0.000 2.293 127 V HA 0.437 4.558 4.120 0.001 0.000 0.275 127 V C -0.200 175.845 176.094 -0.080 0.000 1.021 127 V CA -0.756 61.567 62.300 0.039 0.000 0.815 127 V CB 0.921 32.778 31.823 0.056 0.000 1.025 127 V HN 0.725 nan 8.190 nan 0.000 0.448 128 N N 4.700 123.278 118.700 -0.204 0.000 2.411 128 N HA 0.200 4.940 4.740 0.001 0.000 0.259 128 N C 0.554 175.798 175.510 -0.443 0.000 1.103 128 N CA 0.078 52.790 53.050 -0.564 0.000 0.954 128 N CB 1.197 38.973 38.487 -1.186 0.000 1.085 128 N HN 0.781 nan 8.380 nan 0.000 0.485 129 N N 1.647 120.232 118.700 -0.191 0.000 1.986 129 N HA -0.056 4.685 4.740 0.001 0.000 0.227 129 N C -0.182 175.413 175.510 0.141 0.000 1.387 129 N CA -0.034 53.051 53.050 0.059 0.000 0.810 129 N CB 0.855 39.337 38.487 -0.010 0.000 1.140 129 N HN 0.238 nan 8.380 nan 0.000 0.504 130 V N 0.540 120.550 119.914 0.161 0.000 2.924 130 V HA 0.816 4.936 4.120 0.001 0.000 0.305 130 V C 0.293 176.495 176.094 0.181 0.000 1.073 130 V CA -0.168 62.221 62.300 0.150 0.000 1.098 130 V CB 0.955 32.858 31.823 0.134 0.000 1.000 130 V HN 0.259 nan 8.190 nan 0.000 0.484 131 A N 3.164 126.043 122.820 0.097 0.000 2.597 131 A HA 0.712 5.032 4.320 0.001 0.000 0.292 131 A C -1.035 176.554 177.584 0.008 0.000 1.057 131 A CA -0.878 51.204 52.037 0.075 0.000 0.674 131 A CB 1.528 20.611 19.000 0.139 0.000 1.278 131 A HN 0.919 nan 8.150 nan 0.000 0.416 132 Q N 0.098 119.889 119.800 -0.016 0.000 2.423 132 Q HA 0.631 4.972 4.340 0.001 0.000 0.278 132 Q C -1.238 174.601 176.000 -0.268 0.000 1.097 132 Q CA -0.788 54.908 55.803 -0.178 0.000 0.809 132 Q CB 2.788 31.472 28.738 -0.090 0.000 1.391 132 Q HN 0.801 nan 8.270 nan 0.000 0.428 133 Q N 0.622 120.020 119.800 -0.670 0.000 2.289 133 Q HA 0.482 4.823 4.340 0.001 0.000 0.270 133 Q C -1.746 173.707 176.000 -0.910 0.000 1.038 133 Q CA -0.789 54.614 55.803 -0.667 0.000 0.812 133 Q CB 1.356 29.541 28.738 -0.922 0.000 1.300 133 Q HN 0.625 nan 8.270 nan 0.000 0.427 134 Y N 1.870 122.078 120.300 -0.153 0.000 2.686 134 Y HA 0.395 4.946 4.550 0.001 0.000 0.331 134 Y C -2.399 173.453 175.900 -0.080 0.000 0.996 134 Y CA -2.375 55.657 58.100 -0.114 0.000 1.293 134 Y CB 1.457 39.890 38.460 -0.045 0.000 1.092 134 Y HN 0.549 nan 8.280 nan 0.000 0.524 135 P HA 0.074 nan 4.420 nan 0.000 0.266 135 P C -0.498 176.848 177.300 0.077 0.000 1.195 135 P CA 0.182 63.301 63.100 0.032 0.000 0.768 135 P CB 0.742 32.473 31.700 0.051 0.000 0.838 136 Q N 1.274 121.125 119.800 0.084 0.000 2.379 136 Q HA 0.113 4.453 4.340 0.001 0.000 0.278 136 Q C 0.802 176.817 176.000 0.026 0.000 1.068 136 Q CA -0.549 55.288 55.803 0.056 0.000 0.816 136 Q CB 1.949 30.765 28.738 0.130 0.000 1.387 136 Q HN 0.517 nan 8.270 nan 0.000 0.413 137 Q N -0.358 119.381 119.800 -0.100 0.000 2.369 137 Q HA 0.203 4.544 4.340 0.001 0.000 0.206 137 Q C 0.265 176.289 176.000 0.041 0.000 0.963 137 Q CA 1.145 56.893 55.803 -0.091 0.000 0.894 137 Q CB 0.352 28.937 28.738 -0.255 0.000 0.965 137 Q HN 0.600 nan 8.270 nan 0.000 0.475 138 G N -0.348 108.551 108.800 0.164 0.000 2.506 138 G HA2 0.275 4.235 3.960 0.001 0.000 0.292 138 G HA3 0.275 4.235 3.960 0.001 0.000 0.292 138 G C -0.598 174.439 174.900 0.228 0.000 1.425 138 G CA -0.455 44.772 45.100 0.212 0.000 0.788 138 G HN 0.059 nan 8.290 nan 0.000 0.490 139 L N 0.157 121.470 121.223 0.149 0.000 2.079 139 L HA 0.060 4.401 4.340 0.001 0.000 0.210 139 L C 2.331 179.249 176.870 0.080 0.000 1.081 139 L CA 2.511 57.415 54.840 0.108 0.000 0.752 139 L CB -0.483 41.620 42.059 0.073 0.000 0.896 139 L HN 0.756 nan 8.230 nan 0.000 0.433 140 E N -1.569 118.658 120.200 0.045 0.000 2.333 140 E HA -0.226 4.125 4.350 0.001 0.000 0.198 140 E C 1.094 177.566 176.600 -0.214 0.000 1.007 140 E CA 1.029 57.365 56.400 -0.107 0.000 0.845 140 E CB -0.114 29.462 29.700 -0.208 0.000 0.766 140 E HN 0.636 nan 8.360 nan 0.000 0.507 141 Y N -0.369 119.947 120.300 0.027 0.000 2.468 141 Y HA 0.220 4.771 4.550 0.001 0.000 0.268 141 Y C 0.538 176.455 175.900 0.027 0.000 1.177 141 Y CA -0.079 58.036 58.100 0.025 0.000 1.265 141 Y CB 0.443 38.922 38.460 0.031 0.000 1.103 141 Y HN -0.117 nan 8.280 nan 0.000 0.522 142 I N 1.517 122.163 120.570 0.128 0.000 2.297 142 I HA 0.147 4.317 4.170 0.001 0.000 0.291 142 I C 0.500 176.643 176.117 0.044 0.000 1.033 142 I CA -0.639 60.718 61.300 0.096 0.000 1.253 142 I CB 0.874 38.935 38.000 0.102 0.000 1.396 142 I HN 0.079 nan 8.210 nan 0.000 0.476 143 T N 2.401 116.971 114.554 0.027 0.000 2.849 143 T HA 0.382 4.732 4.350 0.001 0.000 0.284 143 T C 1.285 175.984 174.700 -0.001 0.000 1.004 143 T CA -0.244 61.856 62.100 0.000 0.000 1.021 143 T CB 1.800 70.660 68.868 -0.013 0.000 1.013 143 T HN 0.607 nan 8.240 nan 0.000 0.527 144 A N 0.220 123.033 122.820 -0.012 0.000 1.940 144 A HA -0.097 4.224 4.320 0.001 0.000 0.219 144 A C 2.290 179.866 177.584 -0.014 0.000 1.176 144 A CA 1.911 53.939 52.037 -0.016 0.000 0.631 144 A CB -1.116 17.871 19.000 -0.022 0.000 0.814 144 A HN 1.054 nan 8.150 nan 0.000 0.446 145 E N -0.443 119.745 120.200 -0.020 0.000 2.031 145 E HA -0.301 4.050 4.350 0.001 0.000 0.193 145 E C 2.225 178.803 176.600 -0.035 0.000 0.994 145 E CA 1.510 57.893 56.400 -0.028 0.000 0.800 145 E CB -0.243 29.432 29.700 -0.042 0.000 0.752 145 E HN 0.779 nan 8.360 nan 0.000 0.447 146 Q N 0.231 120.003 119.800 -0.046 0.000 2.079 146 Q HA -0.187 4.154 4.340 0.001 0.000 0.200 146 Q C 2.401 178.428 176.000 0.045 0.000 0.974 146 Q CA 1.271 57.041 55.803 -0.055 0.000 0.840 146 Q CB -0.132 28.572 28.738 -0.056 0.000 0.898 146 Q HN 0.357 nan 8.270 nan 0.000 0.430 147 L N 1.329 122.589 121.223 0.062 0.000 1.989 147 L HA -0.204 4.136 4.340 0.001 0.000 0.211 147 L C 1.906 178.857 176.870 0.135 0.000 1.071 147 L CA 2.106 57.018 54.840 0.119 0.000 0.749 147 L CB -0.494 41.589 42.059 0.039 0.000 0.890 147 L HN 0.252 nan 8.230 nan 0.000 0.431 148 E N -0.589 119.634 120.200 0.038 0.000 2.072 148 E HA -0.276 4.075 4.350 0.001 0.000 0.191 148 E C 2.169 178.797 176.600 0.046 0.000 0.985 148 E CA 1.331 57.744 56.400 0.023 0.000 0.801 148 E CB -0.196 29.515 29.700 0.018 0.000 0.750 148 E HN 0.491 nan 8.360 nan 0.000 0.452 149 K N 0.670 121.098 120.400 0.045 0.000 2.032 149 K HA -0.151 4.169 4.320 0.001 0.000 0.209 149 K C 2.143 178.787 176.600 0.073 0.000 1.048 149 K CA 1.797 58.114 56.287 0.048 0.000 0.927 149 K CB -0.065 32.441 32.500 0.011 0.000 0.712 149 K HN -0.008 nan 8.250 nan 0.000 0.441 150 T N 0.564 115.188 114.554 0.116 0.000 2.720 150 T HA -0.128 4.223 4.350 0.001 0.000 0.268 150 T C 1.519 176.171 174.700 -0.080 0.000 1.037 150 T CA 1.567 63.723 62.100 0.094 0.000 1.144 150 T CB -0.318 68.642 68.868 0.152 0.000 0.864 150 T HN 0.162 nan 8.240 nan 0.000 0.444 151 F N 1.036 120.837 119.950 -0.248 0.000 2.206 151 F HA 0.112 4.640 4.527 0.001 0.000 0.298 151 F C 2.581 177.923 175.800 -0.763 0.000 1.090 151 F CA 0.725 58.404 58.000 -0.535 0.000 1.323 151 F CB -0.283 38.308 39.000 -0.682 0.000 1.028 151 F HN -0.045 nan 8.300 nan 0.000 0.492 152 R N 0.020 120.320 120.500 -0.333 0.000 2.091 152 R HA -0.187 4.153 4.340 0.001 0.000 0.238 152 R C 2.118 178.434 176.300 0.027 0.000 1.136 152 R CA 1.786 57.817 56.100 -0.115 0.000 0.959 152 R CB -0.509 29.857 30.300 0.110 0.000 0.856 152 R HN 0.296 nan 8.270 nan 0.000 0.437 153 I N 0.785 121.358 120.570 0.006 0.000 2.703 153 I HA -0.041 4.130 4.170 0.001 0.000 0.259 153 I C 0.986 177.106 176.117 0.005 0.000 1.151 153 I CA 1.159 62.493 61.300 0.057 0.000 1.470 153 I CB -0.071 37.972 38.000 0.071 0.000 1.112 153 I HN 0.112 nan 8.210 nan 0.000 0.437 154 N N 0.041 118.656 118.700 -0.142 0.000 2.300 154 N HA -0.030 4.710 4.740 0.001 0.000 0.179 154 N C 1.585 176.769 175.510 -0.544 0.000 1.016 154 N CA 1.535 54.407 53.050 -0.297 0.000 0.876 154 N CB 0.215 38.480 38.487 -0.371 0.000 0.979 154 N HN 0.457 nan 8.380 nan 0.000 0.432 155 I N -1.795 118.532 120.570 -0.405 0.000 4.228 155 I HA 0.177 4.347 4.170 0.001 0.000 0.298 155 I C 0.757 176.936 176.117 0.103 0.000 1.206 155 I CA 0.263 61.371 61.300 -0.320 0.000 1.322 155 I CB -0.013 37.828 38.000 -0.264 0.000 1.411 155 I HN -0.254 nan 8.210 nan 0.000 0.454 156 F N 1.649 121.589 119.950 -0.018 0.000 2.171 156 F HA -0.133 4.395 4.527 0.001 0.000 0.300 156 F C 2.953 178.742 175.800 -0.017 0.000 1.090 156 F CA 1.279 59.235 58.000 -0.073 0.000 1.293 156 F CB -1.873 37.121 39.000 -0.010 0.000 1.013 156 F HN 0.311 nan 8.300 nan 0.000 0.486 157 S N -0.502 115.388 115.700 0.317 0.000 2.382 157 S HA -0.243 4.227 4.470 0.001 0.000 0.228 157 S C 2.011 176.791 174.600 0.300 0.000 1.027 157 S CA 1.035 59.430 58.200 0.326 0.000 0.991 157 S CB -1.233 62.141 63.200 0.291 0.000 0.823 157 S HN 0.286 nan 8.310 nan 0.000 0.469 158 Y N 1.099 121.401 120.300 0.004 0.000 2.165 158 Y HA 0.037 4.588 4.550 0.001 0.000 0.286 158 Y C 2.125 177.902 175.900 -0.206 0.000 1.155 158 Y CA 0.444 58.474 58.100 -0.118 0.000 1.164 158 Y CB -1.119 37.160 38.460 -0.301 0.000 0.978 158 Y HN 0.273 nan 8.280 nan 0.000 0.513 159 F N -0.819 119.000 119.950 -0.219 0.000 2.102 159 F HA -0.245 4.283 4.527 0.001 0.000 0.298 159 F C 2.602 178.370 175.800 -0.053 0.000 1.105 159 F CA 1.749 59.619 58.000 -0.218 0.000 1.239 159 F CB -0.449 38.330 39.000 -0.367 0.000 0.991 159 F HN 0.161 nan 8.300 nan 0.000 0.474 160 H N -0.982 118.252 119.070 0.273 0.000 2.363 160 H HA -0.060 4.496 4.556 0.001 0.000 0.301 160 H C 2.528 177.932 175.328 0.127 0.000 1.074 160 H CA 1.612 57.766 56.048 0.175 0.000 1.354 160 H CB -0.846 29.000 29.762 0.140 0.000 1.397 160 H HN 0.116 nan 8.280 nan 0.000 0.516 161 V N 0.835 120.882 119.914 0.222 0.000 2.343 161 V HA -0.211 3.909 4.120 0.001 0.000 0.247 161 V C 2.428 178.589 176.094 0.112 0.000 1.051 161 V CA 2.140 64.514 62.300 0.122 0.000 1.036 161 V CB -0.765 31.096 31.823 0.063 0.000 0.654 161 V HN 0.445 nan 8.190 nan 0.000 0.451 162 T N -0.446 114.186 114.554 0.129 0.000 2.777 162 T HA -0.226 4.124 4.350 0.001 0.000 0.266 162 T C 1.944 176.725 174.700 0.136 0.000 1.040 162 T CA 1.761 63.941 62.100 0.134 0.000 1.141 162 T CB -0.192 68.809 68.868 0.222 0.000 0.868 162 T HN 0.460 nan 8.240 nan 0.000 0.444 163 K N 1.158 121.658 120.400 0.168 0.000 2.032 163 K HA -0.092 4.229 4.320 0.001 0.000 0.209 163 K C 2.469 179.148 176.600 0.131 0.000 1.048 163 K CA 1.405 57.787 56.287 0.159 0.000 0.927 163 K CB -0.334 32.291 32.500 0.208 0.000 0.712 163 K HN 0.282 nan 8.250 nan 0.000 0.441 164 A N 0.787 123.690 122.820 0.138 0.000 1.930 164 A HA -0.036 4.284 4.320 0.001 0.000 0.217 164 A C 2.267 179.954 177.584 0.171 0.000 1.175 164 A CA 1.667 53.783 52.037 0.131 0.000 0.627 164 A CB -0.677 18.388 19.000 0.108 0.000 0.815 164 A HN 0.490 nan 8.150 nan 0.000 0.443 165 A N -0.306 122.601 122.820 0.144 0.000 2.067 165 A HA 0.055 4.375 4.320 0.001 0.000 0.219 165 A C 2.025 179.704 177.584 0.158 0.000 1.158 165 A CA 1.125 53.260 52.037 0.163 0.000 0.661 165 A CB -0.542 18.512 19.000 0.090 0.000 0.801 165 A HN 0.481 nan 8.150 nan 0.000 0.452 166 L N 0.477 121.760 121.223 0.100 0.000 2.131 166 L HA -0.178 4.162 4.340 0.001 0.000 0.210 166 L C 2.721 179.595 176.870 0.007 0.000 1.092 166 L CA 1.560 56.431 54.840 0.051 0.000 0.759 166 L CB -0.468 41.614 42.059 0.039 0.000 0.903 166 L HN 0.604 nan 8.230 nan 0.000 0.435 167 S N -2.313 113.361 115.700 -0.044 0.000 2.603 167 S HA -0.087 4.383 4.470 0.001 0.000 0.229 167 S C 1.418 175.803 174.600 -0.358 0.000 0.972 167 S CA 0.339 58.418 58.200 -0.202 0.000 0.935 167 S CB -0.373 62.662 63.200 -0.275 0.000 0.769 167 S HN 0.505 nan 8.310 nan 0.000 0.536 168 H N 0.003 119.079 119.070 0.010 0.000 2.827 168 H HA 0.440 4.996 4.556 0.001 0.000 0.269 168 H C 0.092 175.423 175.328 0.005 0.000 1.031 168 H CA -0.250 55.802 56.048 0.007 0.000 1.202 168 H CB 0.464 30.231 29.762 0.008 0.000 1.511 168 H HN 0.357 nan 8.280 nan 0.000 0.517 169 L N 2.554 123.831 121.223 0.089 0.000 2.343 169 L HA 0.319 4.660 4.340 0.001 0.000 0.275 169 L C 0.285 177.168 176.870 0.021 0.000 1.056 169 L CA -0.345 54.526 54.840 0.052 0.000 0.804 169 L CB 1.407 43.490 42.059 0.039 0.000 1.203 169 L HN 0.149 nan 8.230 nan 0.000 0.440 170 K N 1.100 121.508 120.400 0.015 0.000 2.318 170 K HA 0.428 4.749 4.320 0.001 0.000 0.265 170 K C -1.204 175.395 176.600 -0.001 0.000 1.055 170 K CA -1.134 55.155 56.287 0.004 0.000 0.896 170 K CB 0.934 33.437 32.500 0.005 0.000 1.479 170 K HN 0.322 nan 8.250 nan 0.000 0.449 171 Q N -0.026 119.772 119.800 -0.004 0.000 2.308 171 Q HA 0.137 4.477 4.340 0.001 0.000 0.313 171 Q C 0.656 176.651 176.000 -0.008 0.000 1.075 171 Q CA 1.863 57.662 55.803 -0.007 0.000 0.995 171 Q CB 0.020 28.755 28.738 -0.005 0.000 1.107 171 Q HN 0.953 nan 8.270 nan 0.000 0.380 172 G N 2.356 111.148 108.800 -0.012 0.000 2.194 172 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 172 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 172 G C -0.240 174.647 174.900 -0.021 0.000 0.987 172 G CA -0.060 45.030 45.100 -0.017 0.000 0.635 172 G HN 0.609 nan 8.290 nan 0.000 0.520 173 D N -0.298 120.093 120.400 -0.015 0.000 2.387 173 D HA 0.682 5.323 4.640 0.001 0.000 0.251 173 D C 0.401 176.691 176.300 -0.018 0.000 1.141 173 D CA 0.025 54.018 54.000 -0.011 0.000 0.987 173 D CB 1.951 42.753 40.800 0.003 0.000 1.116 173 D HN 0.330 nan 8.370 nan 0.000 0.491 174 V N 0.558 120.465 119.914 -0.011 0.000 3.012 174 V HA 0.472 4.593 4.120 0.001 0.000 0.307 174 V C -0.364 175.734 176.094 0.008 0.000 1.166 174 V CA -0.773 61.519 62.300 -0.013 0.000 0.974 174 V CB 2.186 33.997 31.823 -0.020 0.000 1.040 174 V HN 0.350 nan 8.190 nan 0.000 0.428 175 I N 3.962 124.531 120.570 -0.002 0.000 2.498 175 I HA 0.584 4.755 4.170 0.001 0.000 0.290 175 I C -1.030 175.099 176.117 0.020 0.000 1.032 175 I CA -0.455 60.851 61.300 0.011 0.000 1.073 175 I CB 2.110 40.100 38.000 -0.016 0.000 1.251 175 I HN 0.414 nan 8.210 nan 0.000 0.426 176 I N 5.581 126.185 120.570 0.057 0.000 2.466 176 I HA 0.381 4.551 4.170 0.001 0.000 0.289 176 I C -0.865 175.297 176.117 0.076 0.000 1.026 176 I CA -0.735 60.605 61.300 0.067 0.000 1.078 176 I CB 1.783 39.865 38.000 0.137 0.000 1.249 176 I HN 0.484 nan 8.210 nan 0.000 0.429 177 N N 3.817 122.571 118.700 0.089 0.000 2.372 177 N HA 0.347 5.087 4.740 0.001 0.000 0.291 177 N C -0.757 174.881 175.510 0.213 0.000 1.024 177 N CA -0.508 52.646 53.050 0.173 0.000 0.873 177 N CB 2.158 40.840 38.487 0.326 0.000 1.206 177 N HN 0.443 nan 8.380 nan 0.000 0.486 178 T N 1.364 116.094 114.554 0.293 0.000 2.729 178 T HA 0.477 4.828 4.350 0.001 0.000 0.296 178 T C 0.713 175.557 174.700 0.240 0.000 0.928 178 T CA -0.379 61.884 62.100 0.272 0.000 1.045 178 T CB 0.862 69.910 68.868 0.300 0.000 0.902 178 T HN 0.574 nan 8.240 nan 0.000 0.500 179 A N 3.303 126.207 122.820 0.141 0.000 3.774 179 A HA 0.938 5.258 4.320 0.001 0.000 0.171 179 A C 0.498 178.129 177.584 0.079 0.000 1.655 179 A CA -0.439 51.644 52.037 0.078 0.000 1.543 179 A CB 0.422 19.478 19.000 0.094 0.000 1.659 179 A HN 0.787 nan 8.150 nan 0.000 0.636 180 S N -2.715 113.050 115.700 0.107 0.000 2.614 180 S HA 0.252 4.722 4.470 0.001 0.000 0.280 180 S C 0.406 175.146 174.600 0.235 0.000 1.111 180 S CA 0.054 58.347 58.200 0.154 0.000 0.847 180 S CB 0.295 63.592 63.200 0.161 0.000 1.079 180 S HN 1.180 nan 8.310 nan 0.000 0.452 181 I N 3.340 124.043 120.570 0.222 0.000 2.399 181 I HA -0.130 4.040 4.170 0.001 0.000 0.254 181 I C 1.957 178.244 176.117 0.283 0.000 1.146 181 I CA 2.467 63.919 61.300 0.253 0.000 1.412 181 I CB -0.106 37.992 38.000 0.163 0.000 1.076 181 I HN 0.678 nan 8.210 nan 0.000 0.432 182 V N -0.886 119.166 119.914 0.230 0.000 2.759 182 V HA -0.061 4.060 4.120 0.001 0.000 0.256 182 V C 2.499 178.663 176.094 0.117 0.000 1.080 182 V CA 1.343 63.753 62.300 0.183 0.000 1.101 182 V CB -1.400 30.558 31.823 0.224 0.000 0.698 182 V HN 0.386 nan 8.190 nan 0.000 0.477 183 A N -0.613 122.268 122.820 0.101 0.000 2.015 183 A HA -0.049 4.271 4.320 0.001 0.000 0.219 183 A C 1.950 179.427 177.584 -0.178 0.000 1.163 183 A CA 1.869 53.864 52.037 -0.070 0.000 0.646 183 A CB -0.672 18.248 19.000 -0.135 0.000 0.806 183 A HN 0.687 nan 8.150 nan 0.000 0.448 184 Y N -1.159 119.181 120.300 0.068 0.000 2.441 184 Y HA 0.106 4.657 4.550 0.001 0.000 0.288 184 Y C 2.216 178.141 175.900 0.042 0.000 1.118 184 Y CA 0.930 59.068 58.100 0.064 0.000 1.215 184 Y CB 0.453 38.969 38.460 0.094 0.000 1.118 184 Y HN 0.198 nan 8.280 nan 0.000 0.547 185 E N -0.368 119.950 120.200 0.195 0.000 2.447 185 E HA 0.240 4.591 4.350 0.001 0.000 0.204 185 E C 0.912 177.566 176.600 0.089 0.000 0.977 185 E CA 0.709 57.182 56.400 0.122 0.000 0.950 185 E CB 0.628 30.396 29.700 0.113 0.000 0.975 185 E HN 0.350 nan 8.360 nan 0.000 0.496 186 G N 2.401 111.256 108.800 0.091 0.000 2.755 186 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 186 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 186 G C -0.474 174.487 174.900 0.101 0.000 1.427 186 G CA -0.182 44.967 45.100 0.081 0.000 0.873 186 G HN 0.165 nan 8.290 nan 0.000 0.580 187 N N 0.462 119.230 118.700 0.113 0.000 2.549 187 N HA 0.224 4.965 4.740 0.001 0.000 0.290 187 N C 1.285 176.864 175.510 0.114 0.000 1.122 187 N CA 0.099 53.224 53.050 0.124 0.000 0.885 187 N CB 1.429 40.021 38.487 0.175 0.000 1.455 187 N HN 0.839 nan 8.380 nan 0.000 0.521 188 E N 0.824 121.079 120.200 0.092 0.000 2.265 188 E HA -0.140 4.210 4.350 0.001 0.000 0.196 188 E C 0.465 177.122 176.600 0.095 0.000 0.996 188 E CA 1.481 57.931 56.400 0.084 0.000 0.832 188 E CB -0.116 29.623 29.700 0.065 0.000 0.756 188 E HN 0.572 nan 8.360 nan 0.000 0.491 189 T N -1.390 113.230 114.554 0.110 0.000 3.092 189 T HA 0.324 4.674 4.350 0.001 0.000 0.258 189 T C 0.783 175.566 174.700 0.140 0.000 1.031 189 T CA -0.382 61.789 62.100 0.119 0.000 0.925 189 T CB 0.059 69.001 68.868 0.124 0.000 1.036 189 T HN 0.091 nan 8.240 nan 0.000 0.544 190 L N 1.104 122.418 121.223 0.152 0.000 2.861 190 L HA 0.496 4.837 4.340 0.001 0.000 0.290 190 L C 0.941 177.924 176.870 0.189 0.000 1.346 190 L CA -0.270 54.671 54.840 0.170 0.000 0.779 190 L CB 0.333 42.503 42.059 0.185 0.000 1.143 190 L HN 0.137 nan 8.230 nan 0.000 0.548 191 I N 0.250 120.911 120.570 0.151 0.000 2.179 191 I HA -0.259 3.911 4.170 0.001 0.000 0.242 191 I C 2.206 178.406 176.117 0.138 0.000 1.088 191 I CA 1.689 63.068 61.300 0.132 0.000 1.357 191 I CB -0.048 38.022 38.000 0.116 0.000 1.051 191 I HN 0.555 nan 8.210 nan 0.000 0.409 192 D N 0.476 120.973 120.400 0.163 0.000 2.097 192 D HA -0.294 4.347 4.640 0.001 0.000 0.197 192 D C 2.176 178.513 176.300 0.062 0.000 0.984 192 D CA 1.364 55.476 54.000 0.186 0.000 0.826 192 D CB -1.105 39.837 40.800 0.236 0.000 0.973 192 D HN 0.448 nan 8.370 nan 0.000 0.460 193 Y N 2.342 122.616 120.300 -0.042 0.000 2.114 193 Y HA -0.309 4.241 4.550 0.001 0.000 0.282 193 Y C 2.663 178.484 175.900 -0.130 0.000 1.165 193 Y CA 3.031 61.058 58.100 -0.122 0.000 1.148 193 Y CB -0.592 37.825 38.460 -0.073 0.000 0.972 193 Y HN 0.122 nan 8.280 nan 0.000 0.504 194 S N 0.348 116.049 115.700 0.002 0.000 2.370 194 S HA -0.256 4.214 4.470 0.001 0.000 0.226 194 S C 2.237 176.739 174.600 -0.163 0.000 1.033 194 S CA 1.287 59.439 58.200 -0.079 0.000 1.011 194 S CB -1.256 61.980 63.200 0.061 0.000 0.852 194 S HN 0.577 nan 8.310 nan 0.000 0.457 195 A N 2.163 124.920 122.820 -0.105 0.000 1.933 195 A HA -0.046 4.274 4.320 0.001 0.000 0.218 195 A C 2.608 180.022 177.584 -0.283 0.000 1.175 195 A CA 2.305 54.303 52.037 -0.064 0.000 0.628 195 A CB -1.784 17.328 19.000 0.187 0.000 0.814 195 A HN 0.849 nan 8.150 nan 0.000 0.444 196 T N -2.384 111.781 114.554 -0.649 0.000 2.821 196 T HA -0.116 4.234 4.350 0.001 0.000 0.267 196 T C 1.795 176.177 174.700 -0.531 0.000 1.046 196 T CA 1.430 63.029 62.100 -0.836 0.000 1.139 196 T CB -0.194 68.077 68.868 -0.995 0.000 0.871 196 T HN 0.300 nan 8.240 nan 0.000 0.454 197 K N 1.294 121.392 120.400 -0.504 0.000 2.103 197 K HA 0.141 4.461 4.320 0.001 0.000 0.204 197 K C 2.673 179.149 176.600 -0.207 0.000 1.052 197 K CA 1.276 57.341 56.287 -0.369 0.000 0.945 197 K CB -1.170 31.092 32.500 -0.398 0.000 0.722 197 K HN 0.546 nan 8.250 nan 0.000 0.443 198 G N 1.340 110.030 108.800 -0.183 0.000 2.422 198 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 198 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 198 G C 1.715 176.574 174.900 -0.069 0.000 1.146 198 G CA 1.138 46.159 45.100 -0.131 0.000 0.769 198 G HN 0.358 nan 8.290 nan 0.000 0.547 199 A N 0.816 123.599 122.820 -0.063 0.000 1.908 199 A HA 0.010 4.330 4.320 0.001 0.000 0.218 199 A C 2.392 180.011 177.584 0.059 0.000 1.181 199 A CA 1.342 53.396 52.037 0.029 0.000 0.627 199 A CB -0.365 18.654 19.000 0.031 0.000 0.818 199 A HN 0.384 nan 8.150 nan 0.000 0.445 200 I N -0.526 120.016 120.570 -0.046 0.000 2.226 200 I HA -0.211 3.959 4.170 0.001 0.000 0.245 200 I C 2.332 178.537 176.117 0.146 0.000 1.100 200 I CA 1.046 62.367 61.300 0.035 0.000 1.374 200 I CB -0.286 37.656 38.000 -0.097 0.000 1.057 200 I HN 0.158 nan 8.210 nan 0.000 0.413 201 V N 0.991 120.939 119.914 0.057 0.000 2.295 201 V HA -0.302 3.818 4.120 0.001 0.000 0.246 201 V C 2.667 178.799 176.094 0.063 0.000 1.049 201 V CA 2.112 64.444 62.300 0.054 0.000 1.024 201 V CB -0.986 30.809 31.823 -0.046 0.000 0.648 201 V HN 0.506 nan 8.190 nan 0.000 0.447 202 A N -0.725 122.137 122.820 0.070 0.000 1.968 202 A HA -0.174 4.146 4.320 0.001 0.000 0.217 202 A C 2.078 179.737 177.584 0.124 0.000 1.169 202 A CA 1.593 53.678 52.037 0.081 0.000 0.638 202 A CB -0.649 18.401 19.000 0.083 0.000 0.812 202 A HN 0.520 nan 8.150 nan 0.000 0.446 203 F N 1.662 121.619 119.950 0.011 0.000 2.095 203 F HA -0.184 4.343 4.527 0.001 0.000 0.298 203 F C 2.394 178.159 175.800 -0.058 0.000 1.104 203 F CA 2.372 60.345 58.000 -0.045 0.000 1.232 203 F CB -0.847 38.089 39.000 -0.107 0.000 0.987 203 F HN 0.206 nan 8.300 nan 0.000 0.475 204 T N 0.994 115.509 114.554 -0.066 0.000 2.684 204 T HA -0.205 4.145 4.350 0.001 0.000 0.267 204 T C 2.043 176.649 174.700 -0.157 0.000 1.036 204 T CA 1.905 63.910 62.100 -0.160 0.000 1.148 204 T CB -0.306 68.565 68.868 0.005 0.000 0.863 204 T HN 0.269 nan 8.240 nan 0.000 0.436 205 R N 0.891 121.350 120.500 -0.070 0.000 2.080 205 R HA -0.046 4.295 4.340 0.001 0.000 0.236 205 R C 3.002 179.253 176.300 -0.082 0.000 1.137 205 R CA 1.692 57.760 56.100 -0.053 0.000 0.943 205 R CB -0.501 29.794 30.300 -0.009 0.000 0.846 205 R HN 0.245 nan 8.270 nan 0.000 0.431 206 S N 1.136 116.786 115.700 -0.082 0.000 2.356 206 S HA -0.122 4.348 4.470 0.001 0.000 0.223 206 S C 1.854 176.367 174.600 -0.145 0.000 1.032 206 S CA 0.985 59.139 58.200 -0.078 0.000 1.005 206 S CB -0.263 62.925 63.200 -0.021 0.000 0.867 206 S HN 0.146 nan 8.310 nan 0.000 0.449 207 L N 2.281 123.331 121.223 -0.289 0.000 2.083 207 L HA -0.100 4.241 4.340 0.001 0.000 0.209 207 L C 2.470 179.205 176.870 -0.226 0.000 1.083 207 L CA 1.871 56.506 54.840 -0.343 0.000 0.752 207 L CB -0.884 40.763 42.059 -0.687 0.000 0.899 207 L HN 0.435 nan 8.230 nan 0.000 0.433 208 S N -1.568 114.014 115.700 -0.197 0.000 2.370 208 S HA -0.242 4.228 4.470 0.001 0.000 0.226 208 S C 1.859 176.399 174.600 -0.100 0.000 1.033 208 S CA 1.169 59.289 58.200 -0.133 0.000 1.011 208 S CB -0.573 62.562 63.200 -0.109 0.000 0.852 208 S HN 0.568 nan 8.310 nan 0.000 0.457 209 Q N 0.969 120.716 119.800 -0.089 0.000 2.172 209 Q HA 0.053 4.394 4.340 0.001 0.000 0.200 209 Q C 2.501 178.467 176.000 -0.056 0.000 0.964 209 Q CA 1.343 57.108 55.803 -0.063 0.000 0.855 209 Q CB -0.916 27.793 28.738 -0.048 0.000 0.918 209 Q HN 0.675 nan 8.270 nan 0.000 0.444 210 S N 0.286 115.946 115.700 -0.067 0.000 2.383 210 S HA -0.025 4.445 4.470 0.001 0.000 0.227 210 S C 1.701 176.270 174.600 -0.051 0.000 1.026 210 S CA 0.687 58.854 58.200 -0.054 0.000 0.981 210 S CB 0.071 63.235 63.200 -0.060 0.000 0.818 210 S HN 0.334 nan 8.310 nan 0.000 0.472 211 L N 0.722 121.905 121.223 -0.067 0.000 2.693 211 L HA 0.307 4.647 4.340 0.001 0.000 0.235 211 L C 2.043 178.885 176.870 -0.047 0.000 1.127 211 L CA -0.015 54.792 54.840 -0.055 0.000 0.914 211 L CB 0.033 42.052 42.059 -0.066 0.000 1.193 211 L HN 0.180 nan 8.230 nan 0.000 0.502 212 V N 0.580 120.464 119.914 -0.050 0.000 2.332 212 V HA -0.320 3.801 4.120 0.001 0.000 0.248 212 V C 2.283 178.359 176.094 -0.030 0.000 1.055 212 V CA 2.100 64.373 62.300 -0.045 0.000 1.038 212 V CB -0.068 31.725 31.823 -0.051 0.000 0.651 212 V HN 0.584 nan 8.190 nan 0.000 0.450 213 Q N -0.848 118.937 119.800 -0.025 0.000 2.369 213 Q HA -0.142 4.198 4.340 0.001 0.000 0.206 213 Q C 1.960 177.952 176.000 -0.014 0.000 0.963 213 Q CA 0.981 56.775 55.803 -0.016 0.000 0.894 213 Q CB -0.076 28.655 28.738 -0.012 0.000 0.965 213 Q HN 0.619 nan 8.270 nan 0.000 0.475 214 K N -0.444 119.945 120.400 -0.018 0.000 2.487 214 K HA 0.049 4.370 4.320 0.001 0.000 0.192 214 K C 0.839 177.430 176.600 -0.015 0.000 1.027 214 K CA 0.493 56.771 56.287 -0.016 0.000 1.054 214 K CB 0.406 32.896 32.500 -0.018 0.000 0.824 214 K HN 0.298 nan 8.250 nan 0.000 0.510 215 G N 2.034 110.824 108.800 -0.017 0.000 2.147 215 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 215 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 215 G C -0.037 174.850 174.900 -0.022 0.000 1.005 215 G CA -0.106 44.984 45.100 -0.016 0.000 0.713 215 G HN 0.257 nan 8.290 nan 0.000 0.515 216 I N 0.602 121.155 120.570 -0.029 0.000 2.362 216 I HA 0.434 4.605 4.170 0.001 0.000 0.289 216 I C 0.790 176.878 176.117 -0.048 0.000 0.994 216 I CA -0.852 60.428 61.300 -0.034 0.000 1.158 216 I CB 1.218 39.199 38.000 -0.031 0.000 1.315 216 I HN 0.009 nan 8.210 nan 0.000 0.451 217 R N 4.904 125.374 120.500 -0.050 0.000 2.457 217 R HA 0.719 5.059 4.340 0.001 0.000 0.284 217 R C -1.101 175.159 176.300 -0.066 0.000 1.024 217 R CA -0.762 55.301 56.100 -0.062 0.000 1.025 217 R CB 1.906 32.168 30.300 -0.064 0.000 1.063 217 R HN 0.332 nan 8.270 nan 0.000 0.493 218 V N 3.204 123.070 119.914 -0.080 0.000 2.482 218 V HA 0.381 4.501 4.120 0.001 0.000 0.295 218 V C -0.530 175.520 176.094 -0.073 0.000 1.026 218 V CA -0.888 61.359 62.300 -0.089 0.000 0.856 218 V CB 1.542 33.276 31.823 -0.148 0.000 1.001 218 V HN 0.804 nan 8.190 nan 0.000 0.424 219 N N 2.020 120.690 118.700 -0.050 0.000 2.774 219 N HA 0.773 5.513 4.740 0.001 0.000 0.264 219 N C -0.373 175.120 175.510 -0.030 0.000 1.415 219 N CA -0.359 52.668 53.050 -0.039 0.000 0.815 219 N CB 2.963 41.428 38.487 -0.038 0.000 1.514 219 N HN 0.810 nan 8.380 nan 0.000 0.523 220 G N -0.588 108.188 108.800 -0.041 0.000 2.605 220 G HA2 0.624 4.584 3.960 0.001 0.000 0.296 220 G HA3 0.624 4.584 3.960 0.001 0.000 0.296 220 G C -1.416 173.396 174.900 -0.147 0.000 1.304 220 G CA -0.337 44.733 45.100 -0.050 0.000 0.941 220 G HN 0.251 nan 8.290 nan 0.000 0.475 221 V N 0.130 119.936 119.914 -0.180 0.000 2.540 221 V HA 0.706 4.826 4.120 0.001 0.000 0.302 221 V C 0.110 176.132 176.094 -0.119 0.000 1.035 221 V CA -0.749 61.403 62.300 -0.247 0.000 0.873 221 V CB 1.600 33.127 31.823 -0.494 0.000 0.992 221 V HN 1.173 nan 8.190 nan 0.000 0.428 222 A N 6.939 129.644 122.820 -0.193 0.000 2.511 222 A HA 0.821 5.142 4.320 0.001 0.000 0.340 222 A C -2.735 174.835 177.584 -0.024 0.000 1.396 222 A CA -1.589 50.379 52.037 -0.115 0.000 0.887 222 A CB 0.405 19.217 19.000 -0.313 0.000 1.145 222 A HN 0.592 nan 8.150 nan 0.000 0.497 223 P HA 0.378 nan 4.420 nan 0.000 0.274 223 P C 0.796 178.161 177.300 0.108 0.000 1.237 223 P CA 0.099 63.254 63.100 0.091 0.000 0.793 223 P CB 1.284 33.065 31.700 0.135 0.000 0.977 224 G N 1.520 110.370 108.800 0.085 0.000 2.714 224 G HA2 0.413 4.373 3.960 0.001 0.000 0.197 224 G HA3 0.413 4.373 3.960 0.001 0.000 0.197 224 G C -2.342 172.610 174.900 0.087 0.000 1.449 224 G CA -1.094 44.047 45.100 0.070 0.000 1.065 224 G HN 0.370 nan 8.290 nan 0.000 0.575 225 P HA 0.310 nan 4.420 nan 0.000 0.279 225 P C -0.838 176.538 177.300 0.126 0.000 1.318 225 P CA 0.012 63.073 63.100 -0.065 0.000 0.819 225 P CB 0.871 32.101 31.700 -0.783 0.000 0.927 226 I N 3.125 123.955 120.570 0.433 0.000 2.441 226 I HA 0.243 4.414 4.170 0.001 0.000 0.295 226 I C 0.401 176.858 176.117 0.566 0.000 0.994 226 I CA -1.477 60.057 61.300 0.389 0.000 1.144 226 I CB 1.533 39.663 38.000 0.217 0.000 1.314 226 I HN 0.474 nan 8.210 nan 0.000 0.445 227 W N 7.928 129.396 121.300 0.279 0.000 2.585 227 W HA 0.285 4.945 4.660 0.001 0.000 0.337 227 W C -0.566 175.986 176.519 0.055 0.000 1.226 227 W CA 0.037 57.480 57.345 0.164 0.000 1.463 227 W CB 0.666 30.222 29.460 0.158 0.000 1.458 227 W HN 0.751 nan 8.180 nan 0.000 0.458 228 T N 2.597 116.913 114.554 -0.395 0.000 2.841 228 T HA 0.371 4.721 4.350 0.001 0.000 0.296 228 T C -2.355 172.017 174.700 -0.545 0.000 1.166 228 T CA -1.534 60.331 62.100 -0.392 0.000 1.007 228 T CB 2.171 70.932 68.868 -0.178 0.000 1.253 228 T HN 0.017 nan 8.240 nan 0.000 0.511 229 P HA 0.041 nan 4.420 nan 0.000 0.225 229 P C 1.530 178.625 177.300 -0.343 0.000 1.148 229 P CA 0.177 63.053 63.100 -0.373 0.000 0.779 229 P CB -0.034 31.510 31.700 -0.260 0.000 0.780 230 L N -1.150 119.889 121.223 -0.306 0.000 2.191 230 L HA -0.131 4.210 4.340 0.001 0.000 0.212 230 L C 1.841 178.495 176.870 -0.360 0.000 1.103 230 L CA 1.726 56.386 54.840 -0.300 0.000 0.769 230 L CB -0.752 41.169 42.059 -0.229 0.000 0.908 230 L HN -0.124 nan 8.230 nan 0.000 0.438 231 I N 0.621 120.960 120.570 -0.385 0.000 2.206 231 I HA -0.049 4.122 4.170 0.001 0.000 0.239 231 I C -0.333 175.657 176.117 -0.212 0.000 1.078 231 I CA 1.155 62.258 61.300 -0.328 0.000 1.367 231 I CB -2.819 34.813 38.000 -0.613 0.000 1.078 231 I HN 0.230 nan 8.210 nan 0.000 0.413 232 P HA -0.016 nan 4.420 nan 0.000 0.233 232 P C 1.442 178.562 177.300 -0.300 0.000 1.167 232 P CA 1.070 64.069 63.100 -0.168 0.000 0.770 232 P CB -0.042 31.547 31.700 -0.184 0.000 0.837 233 S N -1.083 114.408 115.700 -0.348 0.000 2.528 233 S HA 0.028 4.498 4.470 0.001 0.000 0.219 233 S C 1.824 176.228 174.600 -0.327 0.000 0.985 233 S CA 0.755 58.719 58.200 -0.393 0.000 0.914 233 S CB -0.768 62.250 63.200 -0.302 0.000 0.776 233 S HN 0.253 nan 8.310 nan 0.000 0.526 234 S N -0.259 115.234 115.700 -0.346 0.000 2.599 234 S HA 0.434 4.904 4.470 0.001 0.000 0.236 234 S C 0.064 174.464 174.600 -0.334 0.000 1.077 234 S CA -0.534 57.404 58.200 -0.436 0.000 0.906 234 S CB -0.442 62.296 63.200 -0.769 0.000 0.804 234 S HN 0.305 nan 8.310 nan 0.000 0.497 235 F N 4.077 124.025 119.950 -0.004 0.000 2.377 235 F HA 0.507 5.035 4.527 0.001 0.000 0.328 235 F C 0.654 176.552 175.800 0.164 0.000 1.094 235 F CA -1.738 56.293 58.000 0.051 0.000 1.093 235 F CB 0.512 39.522 39.000 0.016 0.000 1.214 235 F HN 0.185 nan 8.300 nan 0.000 0.518 236 D N 0.415 120.984 120.400 0.283 0.000 2.377 236 D HA 0.038 4.679 4.640 0.001 0.000 0.245 236 D C 0.650 177.033 176.300 0.137 0.000 1.196 236 D CA -0.265 53.786 54.000 0.086 0.000 0.962 236 D CB 0.415 41.206 40.800 -0.014 0.000 1.127 236 D HN 0.661 nan 8.370 nan 0.000 0.471 237 E N -0.333 119.907 120.200 0.067 0.000 2.058 237 E HA -0.222 4.129 4.350 0.001 0.000 0.194 237 E C 1.630 178.273 176.600 0.072 0.000 0.997 237 E CA 1.184 57.640 56.400 0.092 0.000 0.801 237 E CB -0.030 29.705 29.700 0.059 0.000 0.746 237 E HN 0.272 nan 8.360 nan 0.000 0.450 238 K N 1.236 121.661 120.400 0.041 0.000 2.009 238 K HA -0.161 4.159 4.320 0.001 0.000 0.210 238 K C 1.956 178.572 176.600 0.027 0.000 1.049 238 K CA 1.346 57.649 56.287 0.025 0.000 0.929 238 K CB -0.267 32.239 32.500 0.010 0.000 0.714 238 K HN -0.061 nan 8.250 nan 0.000 0.440 239 K N 0.091 120.508 120.400 0.028 0.000 2.097 239 K HA -0.069 4.251 4.320 0.001 0.000 0.205 239 K C 1.831 178.445 176.600 0.024 0.000 1.050 239 K CA 0.932 57.209 56.287 -0.017 0.000 0.938 239 K CB 0.013 32.468 32.500 -0.074 0.000 0.718 239 K HN -0.086 nan 8.250 nan 0.000 0.442 240 V N 1.304 121.281 119.914 0.104 0.000 2.392 240 V HA -0.279 3.841 4.120 0.001 0.000 0.249 240 V C 2.335 178.517 176.094 0.145 0.000 1.059 240 V CA 2.185 64.587 62.300 0.169 0.000 1.051 240 V CB -0.523 31.435 31.823 0.225 0.000 0.658 240 V HN 0.557 nan 8.190 nan 0.000 0.455 241 S N -0.201 115.549 115.700 0.084 0.000 2.423 241 S HA -0.233 4.237 4.470 0.001 0.000 0.231 241 S C 1.679 176.291 174.600 0.019 0.000 1.014 241 S CA 1.330 59.551 58.200 0.035 0.000 0.965 241 S CB -0.352 62.861 63.200 0.021 0.000 0.785 241 S HN 0.736 nan 8.310 nan 0.000 0.495 242 Q N -0.123 119.696 119.800 0.031 0.000 2.220 242 Q HA 0.347 4.687 4.340 0.001 0.000 0.205 242 Q C -0.579 175.431 176.000 0.018 0.000 0.865 242 Q CA -0.571 55.233 55.803 0.002 0.000 0.960 242 Q CB 0.098 28.824 28.738 -0.021 0.000 1.097 242 Q HN 0.613 nan 8.270 nan 0.000 0.493 243 F N 1.090 120.989 119.950 -0.085 0.000 2.608 243 F HA 0.167 4.694 4.527 0.001 0.000 0.380 243 F C 1.403 177.169 175.800 -0.057 0.000 1.083 243 F CA 1.788 59.748 58.000 -0.067 0.000 1.266 243 F CB 0.409 39.434 39.000 0.040 0.000 1.076 243 F HN 0.319 nan 8.300 nan 0.000 0.574 244 G N 2.915 111.303 108.800 -0.686 0.000 2.179 244 G HA2 -0.365 3.596 3.960 0.001 0.000 0.260 244 G HA3 -0.365 3.596 3.960 0.001 0.000 0.260 244 G C 1.139 175.885 174.900 -0.257 0.000 0.977 244 G CA 0.802 45.587 45.100 -0.525 0.000 0.641 244 G HN 1.274 nan 8.290 nan 0.000 0.533 245 S N 1.040 116.627 115.700 -0.188 0.000 2.515 245 S HA -0.068 4.403 4.470 0.001 0.000 0.231 245 S C 2.017 176.554 174.600 -0.106 0.000 0.987 245 S CA 1.318 59.447 58.200 -0.120 0.000 0.936 245 S CB -0.310 62.838 63.200 -0.086 0.000 0.766 245 S HN 0.859 nan 8.310 nan 0.000 0.528 246 N N 2.415 121.040 118.700 -0.125 0.000 2.416 246 N HA -0.019 4.721 4.740 0.001 0.000 0.177 246 N C 0.884 176.344 175.510 -0.082 0.000 1.036 246 N CA 0.852 53.846 53.050 -0.093 0.000 0.901 246 N CB -0.861 37.571 38.487 -0.092 0.000 0.976 246 N HN 0.558 nan 8.380 nan 0.000 0.444 247 V N -1.578 118.276 119.914 -0.100 0.000 3.083 247 V HA 0.490 4.610 4.120 0.001 0.000 0.306 247 V C -2.237 173.818 176.094 -0.064 0.000 1.077 247 V CA -1.881 60.371 62.300 -0.079 0.000 1.073 247 V CB 0.203 31.973 31.823 -0.089 0.000 1.081 247 V HN -0.127 nan 8.190 nan 0.000 0.474 251 R N -1.142 119.303 120.500 -0.093 0.000 2.664 251 R HA 0.612 4.952 4.340 0.001 0.000 0.266 251 R C -3.326 172.902 176.300 -0.119 0.000 1.046 251 R CA -1.536 54.506 56.100 -0.097 0.000 0.885 251 R CB 1.289 31.550 30.300 -0.065 0.000 1.254 251 R HN -0.226 nan 8.270 nan 0.000 0.465 252 P HA 0.204 nan 4.420 nan 0.000 0.276 252 P C -0.176 177.124 177.300 0.000 0.000 1.244 252 P CA -0.148 62.890 63.100 -0.104 0.000 0.801 252 P CB 0.985 32.703 31.700 0.030 0.000 1.006 253 G N 1.062 109.882 108.800 0.033 0.000 2.562 253 G HA2 0.340 4.300 3.960 0.001 0.000 0.275 253 G HA3 0.340 4.300 3.960 0.001 0.000 0.275 253 G C -0.556 174.402 174.900 0.095 0.000 1.196 253 G CA -0.348 44.764 45.100 0.021 0.000 0.908 253 G HN 0.416 nan 8.290 nan 0.000 0.524 254 Q N -0.224 119.578 119.800 0.004 0.000 2.257 254 Q HA 0.262 4.602 4.340 0.001 0.000 0.262 254 Q C -1.784 174.204 176.000 -0.020 0.000 0.997 254 Q CA -1.890 53.962 55.803 0.081 0.000 0.873 254 Q CB 2.171 31.004 28.738 0.158 0.000 1.312 254 Q HN 0.144 nan 8.270 nan 0.000 0.450 255 P HA -0.204 nan 4.420 nan 0.000 0.216 255 P C 1.221 178.523 177.300 0.002 0.000 1.153 255 P CA 1.577 64.704 63.100 0.046 0.000 0.858 255 P CB -0.182 31.571 31.700 0.087 0.000 0.789 256 Y N 0.521 120.836 120.300 0.025 0.000 2.298 256 Y HA -0.153 4.397 4.550 0.001 0.000 0.287 256 Y C 1.612 177.518 175.900 0.009 0.000 1.164 256 Y CA 1.140 59.231 58.100 -0.014 0.000 1.229 256 Y CB -1.757 36.675 38.460 -0.045 0.000 0.977 256 Y HN 0.043 nan 8.280 nan 0.000 0.538 257 E N 0.372 120.133 120.200 -0.730 0.000 2.409 257 E HA -0.087 4.263 4.350 0.001 0.000 0.198 257 E C 1.713 178.237 176.600 -0.127 0.000 1.024 257 E CA 0.487 56.604 56.400 -0.471 0.000 0.861 257 E CB -0.004 29.407 29.700 -0.481 0.000 0.788 257 E HN 0.483 nan 8.360 nan 0.000 0.521 258 L N -0.216 120.982 121.223 -0.042 0.000 2.354 258 L HA 0.116 4.456 4.340 0.001 0.000 0.212 258 L C 2.376 179.381 176.870 0.225 0.000 1.091 258 L CA 0.696 55.604 54.840 0.112 0.000 0.828 258 L CB -0.996 41.153 42.059 0.151 0.000 0.973 258 L HN 0.052 nan 8.230 nan 0.000 0.461 259 A N 1.406 124.285 122.820 0.098 0.000 1.892 259 A HA -0.153 4.167 4.320 0.001 0.000 0.218 259 A C -0.101 177.622 177.584 0.233 0.000 1.188 259 A CA 1.780 53.875 52.037 0.097 0.000 0.631 259 A CB -1.788 17.180 19.000 -0.053 0.000 0.822 259 A HN 0.283 nan 8.150 nan 0.000 0.447 260 P HA -0.082 nan 4.420 nan 0.000 0.218 260 P C 1.695 179.156 177.300 0.269 0.000 1.149 260 P CA 1.703 64.958 63.100 0.259 0.000 0.817 260 P CB -0.118 31.726 31.700 0.241 0.000 0.785 261 A N -1.196 121.754 122.820 0.216 0.000 1.883 261 A HA -0.241 4.079 4.320 0.001 0.000 0.217 261 A C 2.045 179.745 177.584 0.194 0.000 1.186 261 A CA 1.618 53.742 52.037 0.146 0.000 0.624 261 A CB -1.950 17.056 19.000 0.010 0.000 0.822 261 A HN 0.171 nan 8.150 nan 0.000 0.444 262 Y N -0.491 119.932 120.300 0.204 0.000 2.242 262 Y HA -0.146 4.404 4.550 0.001 0.000 0.291 262 Y C 2.587 178.741 175.900 0.423 0.000 1.137 262 Y CA 1.258 59.529 58.100 0.285 0.000 1.181 262 Y CB -0.393 38.180 38.460 0.189 0.000 0.989 262 Y HN 0.107 nan 8.280 nan 0.000 0.527 263 V N -0.685 119.577 119.914 0.580 0.000 2.343 263 V HA -0.336 3.785 4.120 0.001 0.000 0.247 263 V C 2.005 178.226 176.094 0.212 0.000 1.051 263 V CA 2.038 64.547 62.300 0.348 0.000 1.036 263 V CB -0.915 31.119 31.823 0.351 0.000 0.654 263 V HN 0.474 nan 8.190 nan 0.000 0.451 264 Y N 0.696 121.077 120.300 0.135 0.000 2.097 264 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 264 Y C 2.185 178.112 175.900 0.044 0.000 1.152 264 Y CA 1.856 60.001 58.100 0.074 0.000 1.136 264 Y CB -0.321 38.177 38.460 0.064 0.000 0.975 264 Y HN 0.154 nan 8.280 nan 0.000 0.498 265 L N -0.438 120.803 121.223 0.031 0.000 2.217 265 L HA -0.113 4.228 4.340 0.001 0.000 0.211 265 L C 2.609 179.429 176.870 -0.084 0.000 1.107 265 L CA 0.920 55.701 54.840 -0.099 0.000 0.783 265 L CB -0.711 41.351 42.059 0.004 0.000 0.919 265 L HN 0.359 nan 8.230 nan 0.000 0.442 266 A N -0.628 122.181 122.820 -0.019 0.000 2.072 266 A HA 0.019 4.340 4.320 0.001 0.000 0.216 266 A C 1.484 178.976 177.584 -0.154 0.000 1.156 266 A CA 0.756 52.746 52.037 -0.079 0.000 0.701 266 A CB -0.173 18.707 19.000 -0.200 0.000 0.816 266 A HN 0.437 nan 8.150 nan 0.000 0.458 267 S N -0.840 114.766 115.700 -0.156 0.000 2.738 267 S HA 0.358 4.829 4.470 0.001 0.000 0.284 267 S C 1.049 175.568 174.600 -0.134 0.000 1.146 267 S CA 0.267 58.385 58.200 -0.137 0.000 0.997 267 S CB 1.144 64.284 63.200 -0.101 0.000 1.081 267 S HN 0.711 nan 8.310 nan 0.000 0.553 268 S N -0.511 115.132 115.700 -0.095 0.000 2.595 268 S HA -0.056 4.415 4.470 0.001 0.000 0.235 268 S C 0.657 175.204 174.600 -0.087 0.000 0.974 268 S CA 0.654 58.806 58.200 -0.079 0.000 0.942 268 S CB -0.738 62.433 63.200 -0.048 0.000 0.766 268 S HN 0.675 nan 8.310 nan 0.000 0.536 269 D N 2.489 122.824 120.400 -0.107 0.000 2.218 269 D HA -0.050 4.591 4.640 0.001 0.000 0.204 269 D C 1.379 177.550 176.300 -0.216 0.000 0.976 269 D CA 1.475 55.425 54.000 -0.085 0.000 0.853 269 D CB -0.212 40.590 40.800 0.004 0.000 0.939 269 D HN 0.700 nan 8.370 nan 0.000 0.481 270 S N -0.759 114.692 115.700 -0.416 0.000 2.526 270 S HA 0.133 4.603 4.470 0.001 0.000 0.245 270 S C 1.419 175.916 174.600 -0.172 0.000 1.103 270 S CA -0.123 57.798 58.200 -0.465 0.000 1.095 270 S CB 0.275 62.948 63.200 -0.878 0.000 0.826 270 S HN 0.061 nan 8.310 nan 0.000 0.468 271 S N 0.364 116.020 115.700 -0.073 0.000 2.419 271 S HA -0.158 4.313 4.470 0.001 0.000 0.235 271 S C 0.971 175.631 174.600 0.099 0.000 1.019 271 S CA 0.667 58.867 58.200 -0.000 0.000 0.982 271 S CB -0.773 62.433 63.200 0.010 0.000 0.789 271 S HN 0.661 nan 8.310 nan 0.000 0.490 272 Y N 1.755 122.028 120.300 -0.046 0.000 2.625 272 Y HA 0.541 5.092 4.550 0.001 0.000 0.285 272 Y C -0.392 175.500 175.900 -0.015 0.000 1.168 272 Y CA -1.312 56.775 58.100 -0.021 0.000 1.250 272 Y CB 0.243 38.702 38.460 -0.002 0.000 1.130 272 Y HN 0.060 nan 8.280 nan 0.000 0.526 273 V N 0.569 120.461 119.914 -0.037 0.000 2.444 273 V HA 0.532 4.653 4.120 0.001 0.000 0.294 273 V C -0.170 175.871 176.094 -0.089 0.000 1.022 273 V CA -0.506 61.753 62.300 -0.068 0.000 0.850 273 V CB 1.619 33.433 31.823 -0.015 0.000 0.992 273 V HN 0.170 nan 8.190 nan 0.000 0.426 274 T N 2.573 117.066 114.554 -0.103 0.000 2.932 274 T HA 0.604 4.955 4.350 0.001 0.000 0.318 274 T C 0.558 175.213 174.700 -0.076 0.000 1.265 274 T CA 0.763 62.811 62.100 -0.087 0.000 1.036 274 T CB 1.510 70.321 68.868 -0.095 0.000 1.209 274 T HN 1.690 nan 8.240 nan 0.000 0.484 275 G N 2.429 111.190 108.800 -0.064 0.000 2.148 275 G HA2 -0.169 3.791 3.960 0.001 0.000 0.254 275 G HA3 -0.169 3.791 3.960 0.001 0.000 0.254 275 G C 0.023 174.912 174.900 -0.018 0.000 0.981 275 G CA 0.452 45.522 45.100 -0.050 0.000 0.670 275 G HN 0.731 nan 8.290 nan 0.000 0.528 279 H N 5.106 124.105 119.070 -0.120 0.000 2.705 279 H HA 0.497 5.053 4.556 0.001 0.000 0.291 279 H C -0.430 174.847 175.328 -0.086 0.000 1.085 279 H CA -0.292 55.677 56.048 -0.132 0.000 1.357 279 H CB 2.108 31.755 29.762 -0.192 0.000 1.419 279 H HN 0.218 nan 8.280 nan 0.000 0.462 280 V N 5.121 125.045 119.914 0.017 0.000 2.276 280 V HA 0.036 4.156 4.120 0.001 0.000 0.268 280 V C 0.339 176.445 176.094 0.020 0.000 1.032 280 V CA -0.678 61.629 62.300 0.010 0.000 0.810 280 V CB 0.367 32.194 31.823 0.006 0.000 1.060 280 V HN 0.776 nan 8.190 nan 0.000 0.446 281 N N 1.701 120.409 118.700 0.014 0.000 2.167 281 N HA 0.232 4.972 4.740 0.001 0.000 0.234 281 N C 0.957 176.455 175.510 -0.021 0.000 1.312 281 N CA 0.290 53.345 53.050 0.008 0.000 0.861 281 N CB 0.964 39.469 38.487 0.030 0.000 1.217 281 N HN 0.673 nan 8.380 nan 0.000 0.504 282 G N -0.671 108.112 108.800 -0.028 0.000 2.143 282 G HA2 0.050 4.010 3.960 0.001 0.000 0.249 282 G HA3 0.050 4.010 3.960 0.001 0.000 0.249 282 G C 0.836 175.711 174.900 -0.040 0.000 0.981 282 G CA 0.425 45.500 45.100 -0.041 0.000 0.665 282 G HN 1.501 nan 8.290 nan 0.000 0.528 283 G N -2.625 106.154 108.800 -0.036 0.000 2.168 283 G HA2 0.059 4.020 3.960 0.001 0.000 0.197 283 G HA3 0.059 4.020 3.960 0.001 0.000 0.197 283 G C 0.319 175.192 174.900 -0.044 0.000 0.997 283 G CA 0.269 45.346 45.100 -0.039 0.000 0.658 283 G HN 1.595 nan 8.290 nan 0.000 0.513 284 V N 3.143 123.031 119.914 -0.044 0.000 2.479 284 V HA 0.298 4.419 4.120 0.001 0.000 0.281 284 V C 1.091 177.141 176.094 -0.072 0.000 1.031 284 V CA -0.524 61.749 62.300 -0.045 0.000 1.038 284 V CB 0.996 32.801 31.823 -0.029 0.000 0.981 284 V HN 0.256 nan 8.190 nan 0.000 0.478 285 I N 6.430 126.959 120.570 -0.067 0.000 2.416 285 I HA 0.119 4.290 4.170 0.001 0.000 0.288 285 I C 0.756 176.813 176.117 -0.100 0.000 1.051 285 I CA 0.325 61.572 61.300 -0.089 0.000 1.375 285 I CB 1.343 39.307 38.000 -0.060 0.000 1.407 285 I HN 0.590 nan 8.210 nan 0.000 0.516 286 V N 2.602 122.412 119.914 -0.175 0.000 2.991 286 V HA 0.356 4.477 4.120 0.001 0.000 0.355 286 V C 0.689 176.721 176.094 -0.104 0.000 1.384 286 V CA -0.516 61.694 62.300 -0.150 0.000 1.171 286 V CB -0.574 31.056 31.823 -0.321 0.000 1.190 286 V HN 0.905 nan 8.190 nan 0.000 0.540 287 N N 0.914 119.564 118.700 -0.084 0.000 2.735 287 N HA -0.135 4.606 4.740 0.001 0.000 0.248 287 N C 0.514 175.989 175.510 -0.058 0.000 1.083 287 N CA 1.086 54.110 53.050 -0.043 0.000 0.703 287 N CB -1.108 37.382 38.487 0.004 0.000 1.005 287 N HN 1.029 nan 8.380 nan 0.000 0.550 288 G N 0.000 108.709 108.800 -0.151 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 288 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925