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 3e9r_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSV VGHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLKPNHEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.067 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 5 V N 4.593 124.448 119.914 -0.098 0.000 2.407 5 V HA 0.519 4.637 4.120 -0.004 0.000 0.278 5 V C 0.189 176.218 176.094 -0.108 0.000 1.037 5 V CA -0.436 61.808 62.300 -0.094 0.000 0.900 5 V CB 0.968 32.727 31.823 -0.106 0.000 0.983 5 V HN 0.543 nan 8.190 nan 0.000 0.459 6 T N 4.208 118.716 114.554 -0.077 0.000 2.928 6 T HA 0.203 4.550 4.350 -0.004 0.000 0.305 6 T C 0.806 175.455 174.700 -0.084 0.000 1.035 6 T CA 0.251 62.307 62.100 -0.073 0.000 1.145 6 T CB 0.906 69.749 68.868 -0.040 0.000 0.963 6 T HN 0.905 nan 8.240 nan 0.000 0.545 7 A N 3.910 126.663 122.820 -0.111 0.000 3.117 7 A HA 0.264 4.582 4.320 -0.004 0.000 0.255 7 A C 0.810 178.370 177.584 -0.040 0.000 1.583 7 A CA -0.892 51.054 52.037 -0.151 0.000 1.234 7 A CB -0.986 17.863 19.000 -0.250 0.000 1.076 7 A HN 0.846 nan 8.150 nan 0.000 0.653 8 N N -0.834 117.899 118.700 0.055 0.000 2.448 8 N HA 0.297 5.035 4.740 -0.004 0.000 0.274 8 N C 0.646 176.331 175.510 0.291 0.000 1.239 8 N CA -0.882 52.280 53.050 0.187 0.000 0.982 8 N CB 0.235 38.771 38.487 0.082 0.000 1.199 8 N HN -0.002 nan 8.380 nan 0.000 0.576 9 I N -0.091 120.614 120.570 0.225 0.000 2.226 9 I HA -0.169 3.998 4.170 -0.004 0.000 0.245 9 I C 1.523 177.677 176.117 0.062 0.000 1.100 9 I CA 1.578 62.936 61.300 0.096 0.000 1.374 9 I CB -0.666 37.238 38.000 -0.160 0.000 1.057 9 I HN 0.625 nan 8.210 nan 0.000 0.413 10 E N 0.703 120.923 120.200 0.034 0.000 2.038 10 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 10 E C 2.013 178.618 176.600 0.010 0.000 1.000 10 E CA 1.713 58.121 56.400 0.013 0.000 0.803 10 E CB -0.414 29.292 29.700 0.010 0.000 0.750 10 E HN 0.495 nan 8.360 nan 0.000 0.448 11 N N -0.038 118.671 118.700 0.016 0.000 2.216 11 N HA -0.089 4.648 4.740 -0.004 0.000 0.183 11 N C 1.849 177.352 175.510 -0.012 0.000 1.017 11 N CA 0.848 53.894 53.050 -0.006 0.000 0.861 11 N CB -0.315 38.157 38.487 -0.026 0.000 0.986 11 N HN 0.023 nan 8.380 nan 0.000 0.428 12 V N 1.871 121.798 119.914 0.022 0.000 2.427 12 V HA -0.171 3.947 4.120 -0.004 0.000 0.248 12 V C 2.228 178.315 176.094 -0.011 0.000 1.051 12 V CA 1.417 63.732 62.300 0.024 0.000 1.048 12 V CB -0.333 31.564 31.823 0.124 0.000 0.666 12 V HN 0.295 nan 8.190 nan 0.000 0.456 13 K N -0.026 120.341 120.400 -0.056 0.000 2.057 13 K HA -0.160 4.157 4.320 -0.004 0.000 0.206 13 K C 2.265 178.619 176.600 -0.410 0.000 1.050 13 K CA 1.204 57.316 56.287 -0.292 0.000 0.935 13 K CB -0.216 32.127 32.500 -0.262 0.000 0.715 13 K HN 0.411 nan 8.250 nan 0.000 0.439 14 K N 0.669 120.980 120.400 -0.149 0.000 2.063 14 K HA -0.132 4.186 4.320 -0.004 0.000 0.208 14 K C 2.124 178.740 176.600 0.026 0.000 1.048 14 K CA 1.308 57.577 56.287 -0.029 0.000 0.928 14 K CB -0.160 32.350 32.500 0.018 0.000 0.713 14 K HN -0.042 nan 8.250 nan 0.000 0.442 15 V N 1.238 121.163 119.914 0.019 0.000 2.307 15 V HA -0.235 3.882 4.120 -0.004 0.000 0.245 15 V C 2.381 178.548 176.094 0.121 0.000 1.045 15 V CA 1.941 64.298 62.300 0.095 0.000 1.024 15 V CB -0.667 31.226 31.823 0.116 0.000 0.651 15 V HN 0.349 nan 8.190 nan 0.000 0.449 16 A N -0.663 122.184 122.820 0.045 0.000 1.883 16 A HA -0.299 4.018 4.320 -0.004 0.000 0.217 16 A C 2.002 179.674 177.584 0.148 0.000 1.186 16 A CA 2.330 54.412 52.037 0.075 0.000 0.624 16 A CB -0.966 18.042 19.000 0.013 0.000 0.822 16 A HN 0.751 nan 8.150 nan 0.000 0.444 17 H N -2.735 116.386 119.070 0.086 0.000 2.389 17 H HA -0.135 4.418 4.556 -0.004 0.000 0.299 17 H C 2.219 177.578 175.328 0.052 0.000 1.081 17 H CA 0.966 57.047 56.048 0.055 0.000 1.345 17 H CB -0.114 29.679 29.762 0.051 0.000 1.393 17 H HN 0.642 nan 8.280 nan 0.000 0.520 18 H N 1.063 120.212 119.070 0.131 0.000 2.321 18 H HA -0.116 4.438 4.556 -0.004 0.000 0.300 18 H C 2.274 177.620 175.328 0.029 0.000 1.087 18 H CA 1.615 57.704 56.048 0.068 0.000 1.319 18 H CB 0.008 29.806 29.762 0.059 0.000 1.379 18 H HN 0.303 nan 8.280 nan 0.000 0.501 19 I N 0.879 121.534 120.570 0.141 0.000 2.208 19 I HA -0.303 3.864 4.170 -0.004 0.000 0.245 19 I C 2.523 178.574 176.117 -0.109 0.000 1.097 19 I CA 1.336 62.650 61.300 0.024 0.000 1.363 19 I CB -0.263 37.788 38.000 0.084 0.000 1.051 19 I HN 0.314 nan 8.210 nan 0.000 0.413 20 Q N 0.369 120.140 119.800 -0.047 0.000 2.364 20 Q HA -0.178 4.160 4.340 -0.004 0.000 0.207 20 Q C 1.945 177.876 176.000 -0.115 0.000 0.970 20 Q CA 0.975 56.727 55.803 -0.083 0.000 0.888 20 Q CB -0.004 28.736 28.738 0.004 0.000 0.951 20 Q HN 0.437 nan 8.270 nan 0.000 0.469 21 K N -0.384 119.938 120.400 -0.130 0.000 2.366 21 K HA -0.041 4.276 4.320 -0.004 0.000 0.198 21 K C 1.008 177.505 176.600 -0.172 0.000 1.044 21 K CA 0.440 56.630 56.287 -0.161 0.000 0.973 21 K CB 0.379 32.746 32.500 -0.222 0.000 0.767 21 K HN 0.043 nan 8.250 nan 0.000 0.475 22 L N -0.382 120.730 121.223 -0.186 0.000 2.554 22 L HA 0.133 4.471 4.340 -0.004 0.000 0.225 22 L C 0.662 177.420 176.870 -0.185 0.000 1.104 22 L CA 0.703 55.447 54.840 -0.161 0.000 0.866 22 L CB 0.824 42.809 42.059 -0.123 0.000 1.047 22 L HN -0.061 nan 8.230 nan 0.000 0.468 23 T N -2.554 111.846 114.554 -0.256 0.000 2.889 23 T HA 0.324 4.672 4.350 -0.004 0.000 0.315 23 T C 0.558 175.119 174.700 -0.231 0.000 1.291 23 T CA 0.147 62.076 62.100 -0.286 0.000 1.028 23 T CB 1.413 69.959 68.868 -0.537 0.000 1.235 23 T HN 0.002 nan 8.240 nan 0.000 0.491 24 S N 2.469 118.076 115.700 -0.154 0.000 2.540 24 S HA 0.309 4.777 4.470 -0.004 0.000 0.218 24 S C 0.688 175.245 174.600 -0.073 0.000 0.977 24 S CA -0.404 57.737 58.200 -0.098 0.000 0.918 24 S CB -0.107 63.058 63.200 -0.060 0.000 0.806 24 S HN 0.639 nan 8.310 nan 0.000 0.496 25 I N 3.346 123.860 120.570 -0.093 0.000 2.436 25 I HA 0.194 4.362 4.170 -0.004 0.000 0.289 25 I C -0.260 175.887 176.117 0.049 0.000 1.083 25 I CA -0.291 61.016 61.300 0.013 0.000 1.372 25 I CB 0.699 38.773 38.000 0.124 0.000 1.408 25 I HN 0.043 nan 8.210 nan 0.000 0.516 26 V N 9.939 129.896 119.914 0.071 0.000 2.320 26 V HA 0.213 4.331 4.120 -0.004 0.000 0.265 26 V C -2.015 174.155 176.094 0.127 0.000 1.048 26 V CA -1.567 60.789 62.300 0.093 0.000 0.865 26 V CB 0.886 32.741 31.823 0.054 0.000 1.043 26 V HN 0.592 nan 8.190 nan 0.000 0.474 27 P HA 0.160 nan 4.420 nan 0.000 0.271 27 P C 0.518 177.869 177.300 0.085 0.000 1.220 27 P CA -0.016 63.171 63.100 0.145 0.000 0.768 27 P CB 1.105 32.899 31.700 0.156 0.000 0.848 28 E N 2.606 122.839 120.200 0.055 0.000 2.307 28 E HA 0.077 4.424 4.350 -0.004 0.000 0.195 28 E C -0.102 176.509 176.600 0.020 0.000 0.975 28 E CA 0.368 56.788 56.400 0.033 0.000 0.878 28 E CB 0.232 29.945 29.700 0.021 0.000 0.845 28 E HN 0.409 nan 8.360 nan 0.000 0.488 29 I N 0.763 121.343 120.570 0.016 0.000 2.466 29 I HA 0.374 4.541 4.170 -0.004 0.000 0.289 29 I C 0.055 176.172 176.117 0.001 0.000 1.026 29 I CA -0.956 60.346 61.300 0.004 0.000 1.078 29 I CB 2.174 40.170 38.000 -0.005 0.000 1.249 29 I HN -0.059 nan 8.210 nan 0.000 0.429 30 G N 6.649 115.451 108.800 0.003 0.000 2.371 30 G HA2 0.808 4.765 3.960 -0.004 0.000 0.326 30 G HA3 0.808 4.765 3.960 -0.004 0.000 0.326 30 G C -0.787 174.124 174.900 0.018 0.000 1.127 30 G CA -0.425 44.671 45.100 -0.007 0.000 0.885 30 G HN 0.492 nan 8.290 nan 0.000 0.477 31 I N 1.877 122.454 120.570 0.012 0.000 2.499 31 I HA 0.311 4.479 4.170 -0.004 0.000 0.288 31 I C -0.517 175.618 176.117 0.030 0.000 1.048 31 I CA -0.616 60.717 61.300 0.053 0.000 1.062 31 I CB 2.396 40.440 38.000 0.074 0.000 1.238 31 I HN 0.210 nan 8.210 nan 0.000 0.426 32 I N 5.093 125.688 120.570 0.041 0.000 2.307 32 I HA 0.222 4.390 4.170 -0.004 0.000 0.289 32 I C -0.163 175.959 176.117 0.008 0.000 1.021 32 I CA -0.424 60.888 61.300 0.020 0.000 1.224 32 I CB 1.213 39.218 38.000 0.008 0.000 1.376 32 I HN 0.573 nan 8.210 nan 0.000 0.470 33 C N 6.368 125.664 119.300 -0.006 0.000 2.610 33 C HA 0.421 4.878 4.460 -0.004 0.000 0.382 33 C C 1.208 176.193 174.990 -0.008 0.000 1.287 33 C CA -0.136 58.866 59.018 -0.028 0.000 1.640 33 C CB -1.282 26.438 27.740 -0.033 0.000 2.335 33 C HN 0.956 nan 8.230 nan 0.000 0.577 34 G N 2.098 110.893 108.800 -0.007 0.000 2.938 34 G HA2 0.495 4.453 3.960 -0.004 0.000 0.258 34 G HA3 0.495 4.453 3.960 -0.004 0.000 0.258 34 G C -0.229 174.690 174.900 0.031 0.000 1.356 34 G CA -0.261 44.864 45.100 0.043 0.000 1.052 34 G HN 0.683 nan 8.290 nan 0.000 0.550 35 S N -0.871 114.874 115.700 0.074 0.000 2.702 35 S HA 0.336 4.804 4.470 -0.004 0.000 0.314 35 S C 1.600 176.218 174.600 0.031 0.000 1.244 35 S CA 1.577 59.815 58.200 0.064 0.000 1.058 35 S CB -0.498 62.763 63.200 0.101 0.000 0.783 35 S HN 2.404 nan 8.310 nan 0.000 0.503 36 G N 3.613 112.421 108.800 0.013 0.000 2.176 36 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.253 36 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.253 36 G C 0.452 175.305 174.900 -0.079 0.000 0.979 36 G CA 0.362 45.464 45.100 0.003 0.000 0.641 36 G HN 0.750 nan 8.290 nan 0.000 0.530 37 L N 0.864 122.020 121.223 -0.112 0.000 2.728 37 L HA 0.304 4.641 4.340 -0.004 0.000 0.238 37 L C 2.594 179.403 176.870 -0.102 0.000 1.143 37 L CA 0.625 55.358 54.840 -0.178 0.000 0.937 37 L CB -0.009 41.904 42.059 -0.244 0.000 1.225 37 L HN 0.264 nan 8.230 nan 0.000 0.507 38 G N 0.799 109.562 108.800 -0.062 0.000 2.469 38 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.219 38 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.219 38 G C 1.628 176.504 174.900 -0.041 0.000 1.150 38 G CA 0.652 45.726 45.100 -0.044 0.000 0.763 38 G HN 0.308 nan 8.290 nan 0.000 0.561 39 K N -0.597 119.779 120.400 -0.041 0.000 2.167 39 K HA 0.142 4.460 4.320 -0.004 0.000 0.203 39 K C 2.330 178.912 176.600 -0.029 0.000 1.052 39 K CA 0.407 56.676 56.287 -0.029 0.000 0.956 39 K CB -0.177 32.311 32.500 -0.021 0.000 0.735 39 K HN 0.258 nan 8.250 nan 0.000 0.451 40 L N 1.461 122.655 121.223 -0.049 0.000 2.012 40 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 40 L C 2.269 179.123 176.870 -0.026 0.000 1.073 40 L CA 1.872 56.688 54.840 -0.039 0.000 0.748 40 L CB -0.633 41.378 42.059 -0.080 0.000 0.891 40 L HN 0.129 nan 8.230 nan 0.000 0.431 41 A N -0.880 121.917 122.820 -0.039 0.000 1.917 41 A HA -0.257 4.060 4.320 -0.004 0.000 0.219 41 A C 1.942 179.513 177.584 -0.022 0.000 1.182 41 A CA 2.145 54.163 52.037 -0.032 0.000 0.633 41 A CB -0.867 18.109 19.000 -0.041 0.000 0.819 41 A HN 0.590 nan 8.150 nan 0.000 0.448 42 D N -0.962 119.426 120.400 -0.020 0.000 2.355 42 D HA 0.052 4.689 4.640 -0.004 0.000 0.218 42 D C 1.575 177.872 176.300 -0.004 0.000 1.004 42 D CA 1.022 55.014 54.000 -0.013 0.000 0.880 42 D CB -0.166 40.625 40.800 -0.015 0.000 0.911 42 D HN 0.466 nan 8.370 nan 0.000 0.528 43 G N 0.178 108.977 108.800 -0.001 0.000 3.233 43 G HA2 0.136 4.094 3.960 -0.004 0.000 0.234 43 G HA3 0.136 4.094 3.960 -0.004 0.000 0.234 43 G C 0.596 175.504 174.900 0.013 0.000 1.137 43 G CA -0.185 44.919 45.100 0.007 0.000 0.763 43 G HN 0.031 nan 8.290 nan 0.000 0.549 44 V N 1.987 121.908 119.914 0.011 0.000 2.599 44 V HA 0.091 4.209 4.120 -0.004 0.000 0.300 44 V C 0.171 176.279 176.094 0.023 0.000 1.034 44 V CA -0.178 62.133 62.300 0.018 0.000 1.115 44 V CB 0.782 32.614 31.823 0.015 0.000 0.934 44 V HN 0.129 nan 8.190 nan 0.000 0.485 45 K N 2.994 123.410 120.400 0.027 0.000 2.185 45 K HA 0.194 4.512 4.320 -0.004 0.000 0.271 45 K C 0.277 176.897 176.600 0.034 0.000 1.013 45 K CA -0.384 55.919 56.287 0.027 0.000 0.943 45 K CB 0.329 32.845 32.500 0.025 0.000 0.998 45 K HN 0.738 nan 8.250 nan 0.000 0.468 46 D N 1.024 121.442 120.400 0.030 0.000 2.692 46 D HA -0.203 4.435 4.640 -0.004 0.000 0.233 46 D C -0.297 176.030 176.300 0.045 0.000 1.172 46 D CA 1.002 55.021 54.000 0.032 0.000 0.636 46 D CB -0.901 39.917 40.800 0.030 0.000 1.028 46 D HN 0.548 nan 8.370 nan 0.000 0.419 47 K N -0.297 120.130 120.400 0.046 0.000 2.237 47 K HA 0.571 4.888 4.320 -0.004 0.000 0.270 47 K C 0.227 176.869 176.600 0.069 0.000 1.015 47 K CA -0.355 55.971 56.287 0.064 0.000 0.949 47 K CB 1.154 33.684 32.500 0.049 0.000 0.976 47 K HN 0.052 nan 8.250 nan 0.000 0.472 48 I N 2.167 122.804 120.570 0.111 0.000 2.410 48 I HA 0.132 4.299 4.170 -0.004 0.000 0.286 48 I C -0.765 175.439 176.117 0.145 0.000 1.009 48 I CA -0.421 60.940 61.300 0.103 0.000 1.111 48 I CB 2.193 40.240 38.000 0.078 0.000 1.262 48 I HN 0.664 nan 8.210 nan 0.000 0.443 49 T N 7.290 121.897 114.554 0.089 0.000 2.767 49 T HA 0.607 4.954 4.350 -0.004 0.000 0.288 49 T C -0.045 174.700 174.700 0.074 0.000 0.963 49 T CA -0.200 61.946 62.100 0.076 0.000 1.019 49 T CB 0.583 69.469 68.868 0.030 0.000 0.923 49 T HN 0.256 nan 8.240 nan 0.000 0.468 50 I N 5.570 126.198 120.570 0.097 0.000 2.420 50 I HA 0.306 4.474 4.170 -0.004 0.000 0.282 50 I C -2.491 173.650 176.117 0.039 0.000 1.019 50 I CA -2.688 58.662 61.300 0.082 0.000 1.130 50 I CB 1.783 39.865 38.000 0.136 0.000 1.262 50 I HN 0.290 nan 8.210 nan 0.000 0.454 51 P HA 0.023 nan 4.420 nan 0.000 0.268 51 P C 0.196 177.541 177.300 0.075 0.000 1.205 51 P CA -0.086 62.998 63.100 -0.027 0.000 0.771 51 P CB 0.378 32.073 31.700 -0.009 0.000 0.858 52 Y N 1.100 121.378 120.300 -0.036 0.000 2.241 52 Y HA -0.203 4.345 4.550 -0.004 0.000 0.286 52 Y C 2.465 178.394 175.900 0.048 0.000 1.166 52 Y CA 1.927 60.012 58.100 -0.025 0.000 1.203 52 Y CB -2.300 36.279 38.460 0.198 0.000 0.977 52 Y HN 0.368 nan 8.280 nan 0.000 0.529 53 T N -2.326 112.352 114.554 0.208 0.000 2.929 53 T HA -0.133 4.215 4.350 -0.004 0.000 0.271 53 T C 1.534 176.287 174.700 0.088 0.000 1.085 53 T CA 1.047 63.228 62.100 0.136 0.000 1.125 53 T CB -0.063 68.857 68.868 0.087 0.000 0.874 53 T HN 0.029 nan 8.240 nan 0.000 0.494 54 K N 0.825 121.273 120.400 0.080 0.000 2.426 54 K HA 0.344 4.661 4.320 -0.004 0.000 0.193 54 K C 0.510 177.134 176.600 0.040 0.000 1.028 54 K CA 0.059 56.387 56.287 0.068 0.000 1.047 54 K CB 0.023 32.572 32.500 0.081 0.000 0.821 54 K HN 0.541 nan 8.250 nan 0.000 0.513 55 I N 3.330 123.909 120.570 0.014 0.000 2.337 55 I HA 0.169 4.336 4.170 -0.004 0.000 0.285 55 I C -2.413 173.663 176.117 -0.068 0.000 1.041 55 I CA -2.424 58.842 61.300 -0.057 0.000 1.199 55 I CB 1.065 39.033 38.000 -0.053 0.000 1.370 55 I HN -0.313 nan 8.210 nan 0.000 0.470 56 P HA -0.024 nan 4.420 nan 0.000 0.260 56 P C 0.187 177.459 177.300 -0.046 0.000 1.172 56 P CA 0.666 63.675 63.100 -0.151 0.000 0.760 56 P CB 0.195 31.746 31.700 -0.250 0.000 0.773 57 N N -0.769 117.926 118.700 -0.008 0.000 2.936 57 N HA -0.239 4.498 4.740 -0.004 0.000 0.236 57 N C -0.239 175.259 175.510 -0.020 0.000 0.930 57 N CA 0.049 53.089 53.050 -0.017 0.000 0.966 57 N CB -1.304 37.163 38.487 -0.033 0.000 1.090 57 N HN 0.356 nan 8.380 nan 0.000 0.592 58 F N 2.678 122.562 119.950 -0.110 0.000 2.456 58 F HA 0.301 4.825 4.527 -0.004 0.000 0.358 58 F C -1.812 173.893 175.800 -0.158 0.000 1.095 58 F CA -1.699 56.207 58.000 -0.157 0.000 1.216 58 F CB 0.707 39.630 39.000 -0.128 0.000 1.125 58 F HN -0.133 nan 8.300 nan 0.000 0.549 59 P HA 0.021 nan 4.420 nan 0.000 0.269 59 P C -1.408 175.963 177.300 0.118 0.000 1.215 59 P CA -0.100 62.769 63.100 -0.385 0.000 0.780 59 P CB 0.478 31.526 31.700 -1.087 0.000 0.898 60 Q N 0.639 120.605 119.800 0.277 0.000 2.282 60 Q HA 0.569 4.906 4.340 -0.004 0.000 0.260 60 Q C -0.299 176.009 176.000 0.514 0.000 0.964 60 Q CA -0.033 56.024 55.803 0.423 0.000 0.880 60 Q CB 2.034 30.941 28.738 0.282 0.000 1.286 60 Q HN 0.346 nan 8.270 nan 0.000 0.445 61 T N 0.468 115.275 114.554 0.423 0.000 2.956 61 T HA 0.577 4.924 4.350 -0.004 0.000 0.312 61 T C -1.203 173.588 174.700 0.151 0.000 1.151 61 T CA -0.271 61.968 62.100 0.231 0.000 1.024 61 T CB 1.166 69.904 68.868 -0.216 0.000 1.140 61 T HN 0.415 nan 8.240 nan 0.000 0.473 62 S N 1.806 117.587 115.700 0.136 0.000 2.542 62 S HA 0.638 5.106 4.470 -0.004 0.000 0.293 62 S C -0.724 173.930 174.600 0.091 0.000 1.089 62 S CA -0.629 57.632 58.200 0.102 0.000 0.961 62 S CB 1.829 65.096 63.200 0.112 0.000 1.062 62 S HN 0.636 nan 8.310 nan 0.000 0.483 63 V N 2.944 122.906 119.914 0.081 0.000 2.353 63 V HA 0.211 4.329 4.120 -0.004 0.000 0.264 63 V C 0.842 176.993 176.094 0.097 0.000 1.049 63 V CA -0.193 62.150 62.300 0.071 0.000 0.896 63 V CB 1.001 32.842 31.823 0.030 0.000 1.025 63 V HN 0.893 nan 8.190 nan 0.000 0.475 64 V N 5.881 125.848 119.914 0.089 0.000 5.404 64 V HA -0.307 3.810 4.120 -0.004 0.000 0.249 64 V C 1.388 177.580 176.094 0.164 0.000 0.682 64 V CA 2.182 64.540 62.300 0.097 0.000 0.608 64 V CB -1.185 30.678 31.823 0.068 0.000 0.311 64 V HN 1.778 nan 8.190 nan 0.000 0.680 65 G N 0.994 109.885 108.800 0.152 0.000 2.313 65 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.215 65 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.215 65 G C -0.137 174.815 174.900 0.088 0.000 1.023 65 G CA 0.221 45.395 45.100 0.123 0.000 0.626 65 G HN 1.204 nan 8.290 nan 0.000 0.503 66 H N 1.539 120.616 119.070 0.011 0.000 2.668 66 H HA 0.644 5.198 4.556 -0.004 0.000 0.303 66 H C 0.743 176.058 175.328 -0.022 0.000 1.074 66 H CA 0.429 56.473 56.048 -0.006 0.000 1.406 66 H CB 1.444 31.196 29.762 -0.017 0.000 1.442 66 H HN 0.305 nan 8.280 nan 0.000 0.482 67 S N 2.765 118.487 115.700 0.038 0.000 2.568 67 S HA 0.212 4.679 4.470 -0.004 0.000 0.282 67 S C 1.080 175.585 174.600 -0.159 0.000 1.338 67 S CA -0.310 57.883 58.200 -0.011 0.000 1.045 67 S CB 0.206 63.410 63.200 0.006 0.000 0.873 67 S HN 0.836 nan 8.310 nan 0.000 0.516 68 G N 3.136 111.722 108.800 -0.358 0.000 2.667 68 G HA2 0.282 4.239 3.960 -0.004 0.000 0.250 68 G HA3 0.282 4.239 3.960 -0.004 0.000 0.250 68 G C -0.476 173.723 174.900 -1.168 0.000 1.212 68 G CA -0.532 44.079 45.100 -0.815 0.000 0.874 68 G HN 0.815 nan 8.290 nan 0.000 0.561 69 N N -1.008 117.136 118.700 -0.927 0.000 2.229 69 N HA 0.340 5.078 4.740 -0.004 0.000 0.298 69 N C -1.415 173.988 175.510 -0.178 0.000 1.114 69 N CA -0.663 52.094 53.050 -0.487 0.000 0.776 69 N CB 2.364 40.726 38.487 -0.208 0.000 1.501 69 N HN 0.138 nan 8.380 nan 0.000 0.474 70 L N 1.869 123.125 121.223 0.054 0.000 2.276 70 L HA 0.518 4.856 4.340 -0.004 0.000 0.286 70 L C -0.193 176.671 176.870 -0.010 0.000 1.061 70 L CA -0.187 54.682 54.840 0.049 0.000 0.807 70 L CB 0.455 42.564 42.059 0.083 0.000 1.177 70 L HN 0.433 nan 8.230 nan 0.000 0.429 71 I N 4.407 124.895 120.570 -0.137 0.000 2.389 71 I HA 0.331 4.499 4.170 -0.004 0.000 0.288 71 I C -0.824 175.179 176.117 -0.191 0.000 0.999 71 I CA -0.415 60.844 61.300 -0.067 0.000 1.129 71 I CB 1.064 39.038 38.000 -0.044 0.000 1.288 71 I HN 0.317 nan 8.210 nan 0.000 0.444 72 F N 3.827 123.785 119.950 0.013 0.000 2.458 72 F HA 0.853 5.378 4.527 -0.004 0.000 0.330 72 F C 0.885 176.692 175.800 0.013 0.000 1.082 72 F CA -0.125 57.884 58.000 0.016 0.000 0.995 72 F CB 2.023 41.031 39.000 0.014 0.000 1.170 72 F HN 0.579 nan 8.300 nan 0.000 0.478 73 G N 0.488 109.399 108.800 0.185 0.000 2.404 73 G HA2 0.421 4.378 3.960 -0.004 0.000 0.253 73 G HA3 0.421 4.378 3.960 -0.004 0.000 0.253 73 G C -1.347 173.600 174.900 0.078 0.000 1.253 73 G CA -0.315 44.853 45.100 0.113 0.000 0.917 73 G HN 0.753 nan 8.290 nan 0.000 0.480 74 T N -1.704 112.882 114.554 0.053 0.000 2.887 74 T HA 0.750 5.097 4.350 -0.004 0.000 0.288 74 T C -1.339 173.380 174.700 0.032 0.000 1.021 74 T CA -0.708 61.416 62.100 0.040 0.000 1.000 74 T CB 2.090 70.979 68.868 0.035 0.000 1.034 74 T HN 0.726 nan 8.240 nan 0.000 0.467 75 L N 2.164 123.403 121.223 0.028 0.000 2.381 75 L HA 0.574 4.912 4.340 -0.004 0.000 0.274 75 L C 0.630 177.514 176.870 0.023 0.000 0.988 75 L CA 0.071 54.928 54.840 0.028 0.000 0.824 75 L CB 1.439 43.517 42.059 0.033 0.000 1.263 75 L HN 1.083 nan 8.230 nan 0.000 0.410 76 S N 2.854 118.568 115.700 0.024 0.000 3.521 76 S HA -0.180 4.287 4.470 -0.004 0.000 0.362 76 S C 1.225 175.833 174.600 0.013 0.000 1.044 76 S CA 1.311 59.523 58.200 0.019 0.000 1.091 76 S CB -1.441 61.768 63.200 0.016 0.000 0.908 76 S HN 1.533 nan 8.310 nan 0.000 0.473 77 G N -0.381 108.429 108.800 0.016 0.000 2.162 77 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.260 77 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.260 77 G C -0.089 174.819 174.900 0.013 0.000 0.976 77 G CA 0.402 45.511 45.100 0.014 0.000 0.655 77 G HN 0.603 nan 8.290 nan 0.000 0.533 78 R N 0.138 120.646 120.500 0.013 0.000 2.589 78 R HA 0.478 4.815 4.340 -0.004 0.000 0.293 78 R C 0.089 176.404 176.300 0.024 0.000 0.963 78 R CA -0.812 55.296 56.100 0.013 0.000 0.905 78 R CB 1.115 31.415 30.300 0.000 0.000 1.144 78 R HN 0.277 nan 8.270 nan 0.000 0.459 79 K N 1.576 121.996 120.400 0.033 0.000 2.339 79 K HA 0.268 4.586 4.320 -0.004 0.000 0.286 79 K C 0.290 176.921 176.600 0.051 0.000 1.050 79 K CA -0.339 55.980 56.287 0.055 0.000 0.956 79 K CB 0.931 33.473 32.500 0.069 0.000 0.990 79 K HN 0.434 nan 8.250 nan 0.000 0.475 80 V N -0.323 119.621 119.914 0.050 0.000 3.040 80 V HA 0.669 4.786 4.120 -0.004 0.000 0.312 80 V C -1.034 175.017 176.094 -0.071 0.000 1.115 80 V CA -0.983 61.319 62.300 0.004 0.000 0.998 80 V CB 1.996 33.816 31.823 -0.006 0.000 1.042 80 V HN 0.445 nan 8.190 nan 0.000 0.433 81 V N 3.233 123.038 119.914 -0.183 0.000 2.531 81 V HA 0.742 4.860 4.120 -0.004 0.000 0.301 81 V C -0.771 175.158 176.094 -0.276 0.000 1.034 81 V CA -0.238 61.769 62.300 -0.488 0.000 0.865 81 V CB 1.853 33.264 31.823 -0.686 0.000 0.995 81 V HN 0.938 nan 8.190 nan 0.000 0.424 82 V N 7.909 127.666 119.914 -0.261 0.000 2.459 82 V HA 0.471 4.589 4.120 -0.004 0.000 0.295 82 V C 0.237 176.282 176.094 -0.080 0.000 1.029 82 V CA -0.501 61.728 62.300 -0.118 0.000 0.874 82 V CB 1.778 33.555 31.823 -0.078 0.000 0.985 82 V HN 0.894 nan 8.190 nan 0.000 0.438 83 M N 4.461 124.059 119.600 -0.003 0.000 2.094 83 M HA 0.309 4.786 4.480 -0.004 0.000 0.348 83 M C 0.017 176.353 176.300 0.060 0.000 1.267 83 M CA 0.110 55.470 55.300 0.101 0.000 1.125 83 M CB 0.607 33.294 32.600 0.144 0.000 1.527 83 M HN 0.679 nan 8.290 nan 0.000 0.447 84 Q N 3.382 123.193 119.800 0.018 0.000 2.503 84 Q HA 0.487 4.824 4.340 -0.004 0.000 0.227 84 Q C -0.526 175.409 176.000 -0.108 0.000 1.109 84 Q CA -0.254 55.515 55.803 -0.057 0.000 0.922 84 Q CB 0.756 29.436 28.738 -0.098 0.000 1.249 84 Q HN 0.945 nan 8.270 nan 0.000 0.530 85 G N 3.597 112.365 108.800 -0.053 0.000 3.220 85 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.636 85 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.636 85 G C -0.968 173.841 174.900 -0.151 0.000 1.226 85 G CA -0.777 44.264 45.100 -0.098 0.000 1.177 85 G HN 0.666 nan 8.290 nan 0.000 0.527 86 R N 0.518 120.851 120.500 -0.278 0.000 2.810 86 R HA 0.910 5.248 4.340 -0.004 0.000 0.245 86 R C -0.910 174.927 176.300 -0.772 0.000 1.168 86 R CA -1.091 54.749 56.100 -0.432 0.000 1.096 86 R CB 1.071 31.188 30.300 -0.306 0.000 1.259 86 R HN 0.235 nan 8.270 nan 0.000 0.518 87 F N 0.374 120.080 119.950 -0.407 0.000 2.430 87 F HA 0.337 4.862 4.527 -0.004 0.000 0.362 87 F C -0.466 175.126 175.800 -0.347 0.000 1.103 87 F CA -0.762 56.962 58.000 -0.461 0.000 1.045 87 F CB 1.187 39.791 39.000 -0.660 0.000 1.276 87 F HN 0.418 nan 8.300 nan 0.000 0.444 88 H N 2.981 122.059 119.070 0.014 0.000 2.487 88 H HA 0.270 4.824 4.556 -0.004 0.000 0.333 88 H C 1.107 176.305 175.328 -0.216 0.000 1.114 88 H CA -0.632 55.244 56.048 -0.287 0.000 1.310 88 H CB 1.215 30.388 29.762 -0.983 0.000 1.462 88 H HN 0.489 nan 8.280 nan 0.000 0.516 89 M N 1.785 121.353 119.600 -0.053 0.000 2.229 89 M HA -0.127 4.350 4.480 -0.004 0.000 0.264 89 M C 1.496 177.790 176.300 -0.009 0.000 1.063 89 M CA 1.199 56.513 55.300 0.024 0.000 1.114 89 M CB -0.755 31.890 32.600 0.074 0.000 1.387 89 M HN 0.788 nan 8.290 nan 0.000 0.420 90 Y N 0.246 120.617 120.300 0.119 0.000 2.569 90 Y HA 0.009 4.557 4.550 -0.003 0.000 0.293 90 Y C 1.610 177.505 175.900 -0.008 0.000 1.144 90 Y CA 0.416 58.534 58.100 0.031 0.000 1.321 90 Y CB -1.304 37.148 38.460 -0.014 0.000 0.982 90 Y HN 0.169 nan 8.280 nan 0.000 0.558 91 E N 0.702 120.861 120.200 -0.068 0.000 2.435 91 E HA 0.097 4.444 4.350 -0.004 0.000 0.195 91 E C 1.751 178.203 176.600 -0.248 0.000 1.029 91 E CA 0.791 57.127 56.400 -0.107 0.000 0.865 91 E CB -0.218 29.349 29.700 -0.221 0.000 0.833 91 E HN 0.715 nan 8.360 nan 0.000 0.510 92 G N 0.948 109.655 108.800 -0.156 0.000 2.141 92 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.231 92 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.231 92 G C -0.152 174.661 174.900 -0.144 0.000 0.984 92 G CA -0.086 44.933 45.100 -0.134 0.000 0.660 92 G HN 0.158 nan 8.290 nan 0.000 0.525 93 Y N 1.983 122.284 120.300 0.002 0.000 2.480 93 Y HA 0.431 4.979 4.550 -0.004 0.000 0.338 93 Y C 1.524 177.395 175.900 -0.048 0.000 1.220 93 Y CA 0.113 58.203 58.100 -0.015 0.000 1.430 93 Y CB 0.716 39.182 38.460 0.010 0.000 1.311 93 Y HN 0.426 nan 8.280 nan 0.000 0.575 94 S N 1.254 117.015 115.700 0.101 0.000 2.614 94 S HA 0.125 4.593 4.470 -0.004 0.000 0.265 94 S C 0.926 175.506 174.600 -0.034 0.000 1.303 94 S CA -0.776 57.429 58.200 0.008 0.000 1.000 94 S CB 0.752 63.937 63.200 -0.025 0.000 0.935 94 S HN 0.698 nan 8.310 nan 0.000 0.551 95 N N 1.604 120.276 118.700 -0.046 0.000 2.094 95 N HA -0.141 4.596 4.740 -0.004 0.000 0.191 95 N C 1.123 176.555 175.510 -0.130 0.000 1.023 95 N CA 1.658 54.665 53.050 -0.071 0.000 0.857 95 N CB -0.692 37.759 38.487 -0.059 0.000 1.013 95 N HN 0.680 nan 8.380 nan 0.000 0.426 96 D N 0.021 120.340 120.400 -0.136 0.000 2.144 96 D HA -0.064 4.574 4.640 -0.004 0.000 0.200 96 D C 1.578 177.713 176.300 -0.274 0.000 0.978 96 D CA 1.030 54.920 54.000 -0.183 0.000 0.833 96 D CB -0.216 40.496 40.800 -0.146 0.000 0.961 96 D HN 0.238 nan 8.370 nan 0.000 0.470 97 T N 0.673 115.056 114.554 -0.283 0.000 2.746 97 T HA -0.083 4.265 4.350 -0.004 0.000 0.267 97 T C 2.243 176.554 174.700 -0.649 0.000 1.039 97 T CA 0.602 62.417 62.100 -0.473 0.000 1.142 97 T CB -0.128 68.519 68.868 -0.368 0.000 0.866 97 T HN -0.035 nan 8.240 nan 0.000 0.444 98 V N 1.502 121.160 119.914 -0.428 0.000 2.427 98 V HA -0.091 4.026 4.120 -0.004 0.000 0.248 98 V C 2.798 178.689 176.094 -0.338 0.000 1.051 98 V CA 1.550 63.627 62.300 -0.371 0.000 1.048 98 V CB -1.042 30.677 31.823 -0.173 0.000 0.666 98 V HN 0.502 nan 8.190 nan 0.000 0.456 99 A N -0.288 122.350 122.820 -0.304 0.000 1.929 99 A HA -0.132 4.185 4.320 -0.004 0.000 0.216 99 A C 2.207 179.577 177.584 -0.357 0.000 1.176 99 A CA 1.720 53.583 52.037 -0.290 0.000 0.628 99 A CB -0.475 18.368 19.000 -0.262 0.000 0.816 99 A HN 0.494 nan 8.150 nan 0.000 0.444 100 L N 0.149 121.117 121.223 -0.424 0.000 1.990 100 L HA -0.114 4.223 4.340 -0.004 0.000 0.213 100 L C -0.723 175.902 176.870 -0.409 0.000 1.072 100 L CA 2.123 56.699 54.840 -0.439 0.000 0.755 100 L CB -0.879 40.891 42.059 -0.482 0.000 0.889 100 L HN 0.200 nan 8.230 nan 0.000 0.432 101 P HA -0.196 nan 4.420 nan 0.000 0.216 101 P C 1.748 178.975 177.300 -0.122 0.000 1.150 101 P CA 1.452 64.386 63.100 -0.276 0.000 0.843 101 P CB -0.143 31.393 31.700 -0.272 0.000 0.787 102 I N -0.848 119.620 120.570 -0.170 0.000 2.353 102 I HA -0.130 4.038 4.170 -0.004 0.000 0.248 102 I C 2.260 178.296 176.117 -0.134 0.000 1.119 102 I CA 1.425 62.653 61.300 -0.121 0.000 1.417 102 I CB -1.338 36.583 38.000 -0.132 0.000 1.078 102 I HN 0.010 nan 8.210 nan 0.000 0.421 103 R N 0.143 120.491 120.500 -0.254 0.000 2.115 103 R HA -0.040 4.297 4.340 -0.004 0.000 0.226 103 R C 2.371 178.596 176.300 -0.124 0.000 1.100 103 R CA 0.729 56.617 56.100 -0.354 0.000 0.980 103 R CB -0.252 29.497 30.300 -0.918 0.000 0.875 103 R HN 0.179 nan 8.270 nan 0.000 0.445 104 V N 1.399 121.261 119.914 -0.087 0.000 2.295 104 V HA -0.277 3.840 4.120 -0.004 0.000 0.246 104 V C 2.334 178.475 176.094 0.080 0.000 1.049 104 V CA 1.764 64.084 62.300 0.035 0.000 1.024 104 V CB -0.355 31.522 31.823 0.091 0.000 0.648 104 V HN 0.323 nan 8.190 nan 0.000 0.447 105 M N -0.398 119.238 119.600 0.058 0.000 2.106 105 M HA -0.259 4.218 4.480 -0.004 0.000 0.259 105 M C 2.306 178.650 176.300 0.072 0.000 1.068 105 M CA 2.136 57.477 55.300 0.069 0.000 1.100 105 M CB -0.451 32.169 32.600 0.033 0.000 1.351 105 M HN 0.219 nan 8.290 nan 0.000 0.404 106 K N 1.079 121.517 120.400 0.063 0.000 2.032 106 K HA -0.101 4.217 4.320 -0.004 0.000 0.209 106 K C 1.551 178.217 176.600 0.110 0.000 1.048 106 K CA 1.542 57.883 56.287 0.090 0.000 0.927 106 K CB -0.444 32.133 32.500 0.127 0.000 0.712 106 K HN 0.319 nan 8.250 nan 0.000 0.441 107 L N 0.309 121.612 121.223 0.133 0.000 2.201 107 L HA -0.074 4.264 4.340 -0.004 0.000 0.212 107 L C 2.138 179.074 176.870 0.110 0.000 1.105 107 L CA 0.715 55.628 54.840 0.122 0.000 0.775 107 L CB -0.298 41.836 42.059 0.125 0.000 0.913 107 L HN 0.202 nan 8.230 nan 0.000 0.440 108 L N -0.509 120.786 121.223 0.120 0.000 2.376 108 L HA -0.008 4.330 4.340 -0.004 0.000 0.219 108 L C 1.477 178.416 176.870 0.114 0.000 1.133 108 L CA 0.943 55.865 54.840 0.135 0.000 0.816 108 L CB -0.303 41.872 42.059 0.193 0.000 0.933 108 L HN 0.521 nan 8.230 nan 0.000 0.449 109 G N -0.956 107.900 108.800 0.093 0.000 2.183 109 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.168 109 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.168 109 G C 0.112 175.049 174.900 0.061 0.000 1.008 109 G CA -0.310 44.834 45.100 0.072 0.000 0.677 109 G HN -0.006 nan 8.290 nan 0.000 0.498 110 V N 1.788 121.740 119.914 0.063 0.000 2.585 110 V HA 0.285 4.403 4.120 -0.004 0.000 0.296 110 V C 1.309 177.421 176.094 0.031 0.000 1.035 110 V CA 0.562 62.888 62.300 0.044 0.000 1.084 110 V CB 1.452 33.298 31.823 0.038 0.000 0.953 110 V HN 0.255 nan 8.190 nan 0.000 0.483 111 K N 4.152 124.564 120.400 0.019 0.000 2.365 111 K HA 0.428 4.745 4.320 -0.004 0.000 0.195 111 K C 0.074 176.675 176.600 0.001 0.000 1.079 111 K CA 0.595 56.888 56.287 0.009 0.000 0.979 111 K CB 0.810 33.312 32.500 0.004 0.000 0.929 111 K HN 0.502 nan 8.250 nan 0.000 0.523 112 I N 1.671 122.241 120.570 -0.000 0.000 2.533 112 I HA 0.221 4.389 4.170 -0.004 0.000 0.290 112 I C -1.370 174.751 176.117 0.007 0.000 1.056 112 I CA -1.229 60.069 61.300 -0.004 0.000 1.057 112 I CB 2.438 40.425 38.000 -0.022 0.000 1.240 112 I HN -0.184 nan 8.210 nan 0.000 0.423 113 L N 7.492 128.724 121.223 0.016 0.000 2.313 113 L HA 0.625 4.963 4.340 -0.004 0.000 0.283 113 L C -0.960 175.950 176.870 0.067 0.000 1.013 113 L CA -0.077 54.779 54.840 0.028 0.000 0.816 113 L CB 1.278 43.341 42.059 0.008 0.000 1.236 113 L HN 0.512 nan 8.230 nan 0.000 0.419 114 M N 5.627 125.286 119.600 0.097 0.000 2.311 114 M HA 0.676 5.153 4.480 -0.004 0.000 0.325 114 M C -1.216 175.202 176.300 0.197 0.000 1.061 114 M CA -0.784 54.629 55.300 0.188 0.000 0.957 114 M CB 2.067 34.790 32.600 0.205 0.000 1.646 114 M HN 0.317 nan 8.290 nan 0.000 0.434 115 V N 1.290 121.299 119.914 0.160 0.000 2.841 115 V HA 0.658 4.776 4.120 -0.004 0.000 0.310 115 V C -0.443 175.697 176.094 0.076 0.000 1.090 115 V CA -0.746 61.606 62.300 0.087 0.000 0.930 115 V CB 2.198 34.023 31.823 0.003 0.000 1.014 115 V HN 0.985 nan 8.190 nan 0.000 0.425 116 S N 2.753 118.477 115.700 0.039 0.000 2.648 116 S HA 0.939 5.406 4.470 -0.004 0.000 0.305 116 S C -0.786 173.830 174.600 0.027 0.000 1.094 116 S CA -0.669 57.541 58.200 0.017 0.000 0.983 116 S CB 2.340 65.506 63.200 -0.057 0.000 1.101 116 S HN 1.160 nan 8.310 nan 0.000 0.514 117 N N -0.473 118.265 118.700 0.064 0.000 2.934 117 N HA 0.650 5.388 4.740 -0.004 0.000 0.253 117 N C -1.412 174.197 175.510 0.165 0.000 1.466 117 N CA -0.863 52.260 53.050 0.122 0.000 0.858 117 N CB 1.055 39.619 38.487 0.127 0.000 1.459 117 N HN 0.924 nan 8.380 nan 0.000 0.532 118 A N -0.430 122.506 122.820 0.194 0.000 2.309 118 A HA 0.876 5.193 4.320 -0.004 0.000 0.298 118 A C -0.361 177.356 177.584 0.221 0.000 1.165 118 A CA -0.076 52.074 52.037 0.187 0.000 0.821 118 A CB -0.054 19.053 19.000 0.178 0.000 1.102 118 A HN 1.094 nan 8.150 nan 0.000 0.500 119 A N 1.423 124.355 122.820 0.188 0.000 2.556 119 A HA 0.815 5.132 4.320 -0.004 0.000 0.294 119 A C 0.156 177.797 177.584 0.096 0.000 1.091 119 A CA -0.104 52.034 52.037 0.169 0.000 0.704 119 A CB 1.215 20.345 19.000 0.217 0.000 1.300 119 A HN 1.796 nan 8.150 nan 0.000 0.406 120 G N -0.185 108.651 108.800 0.059 0.000 2.372 120 G HA2 0.506 4.463 3.960 -0.004 0.000 0.283 120 G HA3 0.506 4.463 3.960 -0.004 0.000 0.283 120 G C 0.318 175.215 174.900 -0.006 0.000 1.177 120 G CA 0.190 45.300 45.100 0.017 0.000 0.842 120 G HN 1.275 nan 8.290 nan 0.000 0.503 121 G N 1.125 109.912 108.800 -0.022 0.000 2.356 121 G HA2 0.404 4.361 3.960 -0.004 0.000 0.300 121 G HA3 0.404 4.361 3.960 -0.004 0.000 0.300 121 G C 0.812 175.689 174.900 -0.038 0.000 1.107 121 G CA -0.495 44.584 45.100 -0.036 0.000 0.960 121 G HN 0.520 nan 8.290 nan 0.000 0.418 122 L N 2.466 123.669 121.223 -0.035 0.000 2.130 122 L HA 0.097 4.435 4.340 -0.004 0.000 0.200 122 L C 1.641 178.494 176.870 -0.027 0.000 1.075 122 L CA -0.109 54.714 54.840 -0.029 0.000 0.768 122 L CB -0.239 41.804 42.059 -0.026 0.000 0.933 122 L HN 0.443 nan 8.230 nan 0.000 0.451 123 N N 1.474 120.157 118.700 -0.029 0.000 2.365 123 N HA -0.125 4.612 4.740 -0.004 0.000 0.265 123 N C 0.738 176.227 175.510 -0.035 0.000 1.288 123 N CA 0.292 53.326 53.050 -0.027 0.000 0.869 123 N CB 0.731 39.200 38.487 -0.030 0.000 1.071 123 N HN 0.085 nan 8.380 nan 0.000 0.480 124 R N 2.258 122.746 120.500 -0.020 0.000 2.280 124 R HA 0.006 4.344 4.340 -0.004 0.000 0.207 124 R C 1.177 177.467 176.300 -0.018 0.000 1.043 124 R CA 0.434 56.523 56.100 -0.019 0.000 1.006 124 R CB -0.268 30.026 30.300 -0.010 0.000 0.885 124 R HN 0.504 nan 8.270 nan 0.000 0.467 125 S N 0.548 116.240 115.700 -0.014 0.000 2.496 125 S HA 0.142 4.610 4.470 -0.004 0.000 0.224 125 S C 0.976 175.560 174.600 -0.026 0.000 0.996 125 S CA -0.033 58.171 58.200 0.008 0.000 0.927 125 S CB 0.125 63.358 63.200 0.054 0.000 0.774 125 S HN 0.151 nan 8.310 nan 0.000 0.524 126 L N 2.048 123.205 121.223 -0.111 0.000 2.461 126 L HA 0.209 4.547 4.340 -0.004 0.000 0.272 126 L C 0.366 177.173 176.870 -0.104 0.000 1.197 126 L CA 0.249 54.966 54.840 -0.204 0.000 0.836 126 L CB 0.349 42.276 42.059 -0.221 0.000 1.105 126 L HN 0.008 nan 8.230 nan 0.000 0.477 127 K N 2.063 122.407 120.400 -0.094 0.000 2.259 127 K HA 0.411 4.728 4.320 -0.004 0.000 0.249 127 K C -0.896 175.657 176.600 -0.077 0.000 0.942 127 K CA -1.235 55.016 56.287 -0.060 0.000 0.816 127 K CB 2.140 34.621 32.500 -0.031 0.000 1.155 127 K HN 0.207 nan 8.250 nan 0.000 0.428 128 L N 1.601 122.784 121.223 -0.068 0.000 2.578 128 L HA -0.023 4.314 4.340 -0.004 0.000 0.279 128 L C 1.204 178.017 176.870 -0.095 0.000 1.227 128 L CA 2.142 56.939 54.840 -0.071 0.000 0.900 128 L CB -0.166 41.857 42.059 -0.060 0.000 1.144 128 L HN 1.008 nan 8.230 nan 0.000 0.496 129 G N 2.116 110.852 108.800 -0.107 0.000 2.176 129 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.253 129 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.253 129 G C 0.268 174.962 174.900 -0.344 0.000 0.979 129 G CA 0.160 45.153 45.100 -0.179 0.000 0.641 129 G HN 0.643 nan 8.290 nan 0.000 0.530 130 D N -0.115 120.144 120.400 -0.234 0.000 2.368 130 D HA 0.484 5.121 4.640 -0.004 0.000 0.240 130 D C 0.493 176.683 176.300 -0.182 0.000 1.169 130 D CA 0.256 54.118 54.000 -0.229 0.000 0.906 130 D CB 0.215 40.963 40.800 -0.086 0.000 1.187 130 D HN 0.206 nan 8.370 nan 0.000 0.435 131 F N 0.232 120.301 119.950 0.198 0.000 2.404 131 F HA 0.342 4.867 4.527 -0.003 0.000 0.354 131 F C 0.209 176.183 175.800 0.291 0.000 1.122 131 F CA -0.985 57.177 58.000 0.269 0.000 1.080 131 F CB 1.287 40.490 39.000 0.337 0.000 1.131 131 F HN -0.148 nan 8.300 nan 0.000 0.471 132 V N 5.712 125.874 119.914 0.413 0.000 2.313 132 V HA 0.273 4.390 4.120 -0.004 0.000 0.278 132 V C 0.246 176.478 176.094 0.229 0.000 1.017 132 V CA -0.726 61.747 62.300 0.289 0.000 0.823 132 V CB 1.032 32.953 31.823 0.163 0.000 1.010 132 V HN 0.582 nan 8.190 nan 0.000 0.443 133 I N 5.373 126.093 120.570 0.250 0.000 2.598 133 I HA 0.059 4.226 4.170 -0.004 0.000 0.284 133 I C -0.066 176.032 176.117 -0.032 0.000 1.140 133 I CA -0.176 61.178 61.300 0.090 0.000 1.420 133 I CB 0.717 38.851 38.000 0.222 0.000 1.387 133 I HN 0.360 nan 8.210 nan 0.000 0.553 134 L N 8.216 129.303 121.223 -0.228 0.000 2.360 134 L HA 0.071 4.409 4.340 -0.004 0.000 0.276 134 L C 1.306 177.912 176.870 -0.440 0.000 1.121 134 L CA 0.565 55.144 54.840 -0.434 0.000 0.845 134 L CB 0.490 42.029 42.059 -0.866 0.000 1.143 134 L HN 0.599 nan 8.230 nan 0.000 0.452 135 K N 0.090 120.335 120.400 -0.259 0.000 2.367 135 K HA 0.328 4.646 4.320 -0.004 0.000 0.195 135 K C -0.073 176.508 176.600 -0.032 0.000 1.060 135 K CA -0.160 56.081 56.287 -0.077 0.000 1.022 135 K CB 0.792 33.307 32.500 0.024 0.000 0.894 135 K HN 0.453 nan 8.250 nan 0.000 0.540 136 D N 0.054 120.355 120.400 -0.164 0.000 2.725 136 D HA 0.196 4.833 4.640 -0.004 0.000 0.292 136 D C -1.693 174.621 176.300 0.023 0.000 1.288 136 D CA -0.546 53.457 54.000 0.004 0.000 0.784 136 D CB 1.362 42.183 40.800 0.034 0.000 1.308 136 D HN 0.318 nan 8.370 nan 0.000 0.429 137 H N -0.951 118.233 119.070 0.190 0.000 3.008 137 H HA 0.650 5.203 4.556 -0.004 0.000 0.354 137 H C -1.002 174.444 175.328 0.197 0.000 1.252 137 H CA -0.963 55.209 56.048 0.207 0.000 1.117 137 H CB 1.311 31.244 29.762 0.284 0.000 1.857 137 H HN 0.245 nan 8.280 nan 0.000 0.547 138 I N 2.420 123.260 120.570 0.450 0.000 2.410 138 I HA 0.108 4.275 4.170 -0.004 0.000 0.286 138 I C -1.075 175.266 176.117 0.374 0.000 1.009 138 I CA -0.652 60.865 61.300 0.362 0.000 1.111 138 I CB 1.880 39.999 38.000 0.198 0.000 1.262 138 I HN 0.580 nan 8.210 nan 0.000 0.443 139 Y N 7.224 127.656 120.300 0.219 0.000 2.821 139 Y HA 0.300 4.848 4.550 -0.004 0.000 0.331 139 Y C 0.967 176.913 175.900 0.075 0.000 1.251 139 Y CA -0.695 57.457 58.100 0.087 0.000 1.494 139 Y CB 0.580 39.076 38.460 0.060 0.000 1.493 139 Y HN 0.656 nan 8.280 nan 0.000 0.496 140 L N 4.709 126.036 121.223 0.173 0.000 2.042 140 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 140 L C -0.718 176.103 176.870 -0.082 0.000 1.076 140 L CA 1.222 56.087 54.840 0.041 0.000 0.749 140 L CB -1.667 40.422 42.059 0.050 0.000 0.893 140 L HN 0.469 nan 8.230 nan 0.000 0.432 141 P HA -0.133 nan 4.420 nan 0.000 0.216 141 P C 1.575 178.581 177.300 -0.490 0.000 1.150 141 P CA 1.672 64.628 63.100 -0.239 0.000 0.837 141 P CB -0.179 31.438 31.700 -0.138 0.000 0.786 142 G N -0.317 107.836 108.800 -1.078 0.000 2.408 142 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.217 142 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.217 142 G C 1.429 176.135 174.900 -0.323 0.000 1.150 142 G CA 0.397 44.922 45.100 -0.960 0.000 0.776 142 G HN 0.230 nan 8.290 nan 0.000 0.542 143 L N 0.497 121.601 121.223 -0.198 0.000 2.217 143 L HA 0.106 4.443 4.340 -0.004 0.000 0.211 143 L C 2.494 179.325 176.870 -0.065 0.000 1.107 143 L CA 0.760 55.562 54.840 -0.064 0.000 0.783 143 L CB -0.065 41.989 42.059 -0.008 0.000 0.919 143 L HN 0.309 nan 8.230 nan 0.000 0.442 144 G N -1.438 107.303 108.800 -0.098 0.000 3.609 144 G HA2 0.327 4.285 3.960 -0.004 0.000 0.280 144 G HA3 0.327 4.285 3.960 -0.004 0.000 0.280 144 G C 0.886 175.745 174.900 -0.069 0.000 1.155 144 G CA -0.335 44.725 45.100 -0.066 0.000 0.876 144 G HN 0.251 nan 8.290 nan 0.000 0.535 145 L N -1.559 119.615 121.223 -0.081 0.000 4.793 145 L HA -0.178 4.159 4.340 -0.004 0.000 0.404 145 L C 0.655 177.479 176.870 -0.076 0.000 1.022 145 L CA 0.395 55.198 54.840 -0.062 0.000 1.242 145 L CB -1.258 40.780 42.059 -0.035 0.000 2.049 145 L HN 0.394 nan 8.230 nan 0.000 0.637 146 N N -0.025 118.602 118.700 -0.121 0.000 2.389 146 N HA 0.119 4.856 4.740 -0.004 0.000 0.260 146 N C 0.264 175.675 175.510 -0.165 0.000 1.191 146 N CA -0.296 52.687 53.050 -0.110 0.000 0.885 146 N CB 0.283 38.720 38.487 -0.085 0.000 1.162 146 N HN 0.207 nan 8.380 nan 0.000 0.512 147 N N 1.627 120.216 118.700 -0.185 0.000 2.492 147 N HA 0.001 4.739 4.740 -0.004 0.000 0.262 147 N C 1.050 176.573 175.510 0.021 0.000 1.202 147 N CA 0.151 53.118 53.050 -0.137 0.000 0.926 147 N CB 0.863 39.315 38.487 -0.058 0.000 1.078 147 N HN 0.287 nan 8.380 nan 0.000 0.454 148 I N 3.645 124.304 120.570 0.148 0.000 2.567 148 I HA -0.201 3.967 4.170 -0.004 0.000 0.257 148 I C 1.309 177.410 176.117 -0.028 0.000 1.184 148 I CA 0.998 62.332 61.300 0.057 0.000 1.451 148 I CB 0.253 38.288 38.000 0.059 0.000 1.089 148 I HN 0.584 nan 8.210 nan 0.000 0.441 149 L N 0.261 121.466 121.223 -0.031 0.000 2.591 149 L HA 0.107 4.445 4.340 -0.004 0.000 0.228 149 L C 0.629 177.451 176.870 -0.080 0.000 1.133 149 L CA -0.392 54.384 54.840 -0.107 0.000 0.880 149 L CB 0.037 42.003 42.059 -0.155 0.000 1.033 149 L HN -0.086 nan 8.230 nan 0.000 0.450 150 V N 1.183 121.069 119.914 -0.046 0.000 2.617 150 V HA 0.359 4.477 4.120 -0.004 0.000 0.304 150 V C 0.893 176.958 176.094 -0.048 0.000 1.040 150 V CA 0.868 63.144 62.300 -0.040 0.000 1.149 150 V CB -0.067 31.737 31.823 -0.031 0.000 0.914 150 V HN 0.554 nan 8.190 nan 0.000 0.487 151 G N 5.874 114.647 108.800 -0.045 0.000 2.384 151 G HA2 0.022 3.980 3.960 -0.004 0.000 0.668 151 G HA3 0.022 3.980 3.960 -0.004 0.000 0.668 151 G C -3.102 171.768 174.900 -0.050 0.000 1.280 151 G CA -1.003 44.071 45.100 -0.043 0.000 0.992 151 G HN 0.656 nan 8.290 nan 0.000 0.512 152 P HA 0.226 nan 4.420 nan 0.000 0.262 152 P C 0.063 177.338 177.300 -0.042 0.000 1.182 152 P CA -0.048 63.030 63.100 -0.038 0.000 0.761 152 P CB 0.374 32.059 31.700 -0.024 0.000 0.795 153 N N 2.657 121.328 118.700 -0.048 0.000 2.513 153 N HA -0.020 4.718 4.740 -0.004 0.000 0.268 153 N C -0.287 175.245 175.510 0.036 0.000 1.180 153 N CA 0.105 53.142 53.050 -0.022 0.000 0.948 153 N CB 0.230 38.697 38.487 -0.034 0.000 1.083 153 N HN 0.158 nan 8.380 nan 0.000 0.455 154 Q N 2.761 122.625 119.800 0.107 0.000 2.472 154 Q HA 0.067 4.404 4.340 -0.004 0.000 0.227 154 Q C 0.369 176.478 176.000 0.181 0.000 1.156 154 Q CA -0.205 55.701 55.803 0.173 0.000 0.924 154 Q CB 0.804 29.729 28.738 0.311 0.000 1.354 154 Q HN 0.662 nan 8.270 nan 0.000 0.525 155 E N 1.536 121.771 120.200 0.058 0.000 2.160 155 E HA -0.189 4.158 4.350 -0.004 0.000 0.195 155 E C 1.510 178.062 176.600 -0.079 0.000 0.991 155 E CA 1.167 57.568 56.400 0.000 0.000 0.810 155 E CB 0.043 29.726 29.700 -0.028 0.000 0.742 155 E HN 0.615 nan 8.360 nan 0.000 0.466 156 A N 0.206 122.924 122.820 -0.170 0.000 1.986 156 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 156 A C 1.769 179.016 177.584 -0.562 0.000 1.171 156 A CA 1.390 53.171 52.037 -0.427 0.000 0.640 156 A CB -0.525 18.078 19.000 -0.662 0.000 0.811 156 A HN 0.184 nan 8.150 nan 0.000 0.451 157 F N -1.850 118.088 119.950 -0.021 0.000 2.559 157 F HA 0.441 4.966 4.527 -0.004 0.000 0.286 157 F C 1.411 177.057 175.800 -0.255 0.000 1.108 157 F CA 0.571 58.542 58.000 -0.049 0.000 1.436 157 F CB 0.178 39.218 39.000 0.067 0.000 1.130 157 F HN 0.390 nan 8.300 nan 0.000 0.584 158 G N -1.137 107.514 108.800 -0.248 0.000 2.430 158 G HA2 0.351 4.309 3.960 -0.004 0.000 0.300 158 G HA3 0.351 4.309 3.960 -0.004 0.000 0.300 158 G C -1.335 173.362 174.900 -0.340 0.000 1.330 158 G CA -0.589 44.105 45.100 -0.678 0.000 0.813 158 G HN -0.154 nan 8.290 nan 0.000 0.487 159 T N -1.139 113.280 114.554 -0.225 0.000 2.849 159 T HA 0.386 4.733 4.350 -0.004 0.000 0.284 159 T C 1.767 176.518 174.700 0.085 0.000 1.004 159 T CA 0.052 62.143 62.100 -0.015 0.000 1.021 159 T CB 1.255 70.127 68.868 0.008 0.000 1.013 159 T HN 0.671 nan 8.240 nan 0.000 0.527 160 R N 1.265 121.727 120.500 -0.063 0.000 2.073 160 R HA 0.041 4.379 4.340 -0.004 0.000 0.234 160 R C -0.084 175.968 176.300 -0.414 0.000 1.134 160 R CA 1.733 57.636 56.100 -0.329 0.000 0.952 160 R CB -0.328 29.585 30.300 -0.645 0.000 0.850 160 R HN 0.545 nan 8.270 nan 0.000 0.433 161 F N 2.269 122.273 119.950 0.090 0.000 2.363 161 F HA 0.426 4.951 4.527 -0.004 0.000 0.366 161 F C -2.006 173.848 175.800 0.088 0.000 1.083 161 F CA -3.028 55.019 58.000 0.079 0.000 1.176 161 F CB 0.991 40.023 39.000 0.053 0.000 1.432 161 F HN -0.001 nan 8.300 nan 0.000 0.482 162 P HA 0.309 nan 4.420 nan 0.000 0.271 162 P C -0.406 176.988 177.300 0.157 0.000 1.216 162 P CA -0.285 62.931 63.100 0.193 0.000 0.776 162 P CB 1.056 32.890 31.700 0.223 0.000 0.881 163 A N 2.871 125.756 122.820 0.109 0.000 2.354 163 A HA 0.380 4.698 4.320 -0.004 0.000 0.269 163 A C 0.563 178.180 177.584 0.055 0.000 1.109 163 A CA -0.467 51.616 52.037 0.076 0.000 0.800 163 A CB -0.121 18.910 19.000 0.053 0.000 1.045 163 A HN 0.629 nan 8.150 nan 0.000 0.489 164 L N 2.432 123.679 121.223 0.040 0.000 3.066 164 L HA 0.046 4.384 4.340 -0.004 0.000 0.265 164 L C 1.843 178.699 176.870 -0.023 0.000 1.232 164 L CA 0.410 55.252 54.840 0.002 0.000 1.031 164 L CB -0.036 42.028 42.059 0.008 0.000 1.379 164 L HN 0.937 nan 8.230 nan 0.000 0.563 165 S N 0.436 116.135 115.700 -0.001 0.000 2.377 165 S HA -0.278 4.189 4.470 -0.004 0.000 0.224 165 S C 1.280 175.882 174.600 0.004 0.000 1.042 165 S CA 2.004 60.207 58.200 0.004 0.000 1.086 165 S CB -0.443 62.764 63.200 0.011 0.000 0.995 165 S HN 0.565 nan 8.310 nan 0.000 0.428 166 N N 1.034 119.732 118.700 -0.003 0.000 2.761 166 N HA 0.566 5.303 4.740 -0.004 0.000 0.317 166 N C 0.770 176.260 175.510 -0.033 0.000 1.546 166 N CA 0.355 53.409 53.050 0.007 0.000 1.015 166 N CB 0.229 38.723 38.487 0.011 0.000 1.343 166 N HN 0.383 nan 8.380 nan 0.000 0.504 167 A N 0.079 122.846 122.820 -0.088 0.000 1.940 167 A HA -0.097 4.220 4.320 -0.004 0.000 0.219 167 A C 0.016 177.328 177.584 -0.454 0.000 1.176 167 A CA 1.099 52.966 52.037 -0.283 0.000 0.631 167 A CB -0.494 18.264 19.000 -0.403 0.000 0.814 167 A HN 0.516 nan 8.150 nan 0.000 0.446 168 Y N 0.605 120.906 120.300 0.002 0.000 2.595 168 Y HA 0.356 4.904 4.550 -0.004 0.000 0.336 168 Y C -0.036 175.888 175.900 0.041 0.000 0.996 168 Y CA -1.418 56.694 58.100 0.020 0.000 1.260 168 Y CB 0.074 38.540 38.460 0.010 0.000 1.108 168 Y HN 0.295 nan 8.280 nan 0.000 0.509 169 D N 2.870 123.336 120.400 0.110 0.000 2.581 169 D HA -0.091 4.547 4.640 -0.004 0.000 0.238 169 D C 1.522 177.883 176.300 0.101 0.000 1.145 169 D CA 0.285 54.331 54.000 0.076 0.000 0.866 169 D CB 0.890 41.718 40.800 0.048 0.000 1.151 169 D HN 0.686 nan 8.370 nan 0.000 0.500 170 R N 2.695 123.240 120.500 0.075 0.000 2.120 170 R HA -0.153 4.185 4.340 -0.004 0.000 0.234 170 R C 0.736 177.068 176.300 0.053 0.000 1.123 170 R CA 1.158 57.301 56.100 0.073 0.000 0.975 170 R CB -0.133 30.199 30.300 0.054 0.000 0.866 170 R HN 0.386 nan 8.270 nan 0.000 0.446 171 D N 1.284 121.701 120.400 0.029 0.000 2.144 171 D HA -0.054 4.583 4.640 -0.004 0.000 0.200 171 D C 2.144 178.433 176.300 -0.019 0.000 0.978 171 D CA 1.023 55.025 54.000 0.003 0.000 0.833 171 D CB -0.092 40.702 40.800 -0.009 0.000 0.961 171 D HN 0.242 nan 8.370 nan 0.000 0.470 172 L N 0.327 121.540 121.223 -0.017 0.000 2.056 172 L HA -0.102 4.235 4.340 -0.004 0.000 0.207 172 L C 2.554 179.384 176.870 -0.067 0.000 1.078 172 L CA 1.004 55.788 54.840 -0.094 0.000 0.749 172 L CB -0.291 41.735 42.059 -0.055 0.000 0.901 172 L HN -0.050 nan 8.230 nan 0.000 0.433 173 R N 0.345 120.913 120.500 0.114 0.000 2.073 173 R HA -0.207 4.131 4.340 -0.004 0.000 0.234 173 R C 2.352 178.716 176.300 0.107 0.000 1.134 173 R CA 1.600 57.817 56.100 0.196 0.000 0.952 173 R CB -0.312 30.109 30.300 0.201 0.000 0.850 173 R HN 0.231 nan 8.270 nan 0.000 0.433 174 K N 0.763 121.198 120.400 0.058 0.000 2.044 174 K HA -0.215 4.103 4.320 -0.004 0.000 0.210 174 K C 2.069 178.672 176.600 0.005 0.000 1.049 174 K CA 1.538 57.845 56.287 0.033 0.000 0.927 174 K CB -0.225 32.285 32.500 0.017 0.000 0.713 174 K HN 0.031 nan 8.250 nan 0.000 0.443 175 L N 0.900 122.095 121.223 -0.045 0.000 2.012 175 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 175 L C 2.220 179.045 176.870 -0.074 0.000 1.073 175 L CA 2.253 57.043 54.840 -0.084 0.000 0.748 175 L CB -0.880 41.088 42.059 -0.151 0.000 0.891 175 L HN 0.259 nan 8.230 nan 0.000 0.431 176 A N -1.079 121.663 122.820 -0.131 0.000 1.908 176 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 176 A C 2.276 180.054 177.584 0.323 0.000 1.181 176 A CA 2.185 54.204 52.037 -0.029 0.000 0.627 176 A CB -1.206 17.687 19.000 -0.178 0.000 0.818 176 A HN 0.343 nan 8.150 nan 0.000 0.445 177 V N -0.179 119.865 119.914 0.216 0.000 2.343 177 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 177 V C 2.751 178.867 176.094 0.037 0.000 1.051 177 V CA 2.367 64.756 62.300 0.148 0.000 1.036 177 V CB -0.744 31.140 31.823 0.102 0.000 0.654 177 V HN 0.717 nan 8.190 nan 0.000 0.451 178 Q N 0.237 120.051 119.800 0.024 0.000 2.084 178 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 178 Q C 2.047 178.026 176.000 -0.034 0.000 0.978 178 Q CA 2.229 58.022 55.803 -0.016 0.000 0.844 178 Q CB -0.637 28.093 28.738 -0.014 0.000 0.898 178 Q HN 0.449 nan 8.270 nan 0.000 0.426 179 V N 0.709 120.634 119.914 0.018 0.000 2.343 179 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 179 V C 2.303 178.312 176.094 -0.142 0.000 1.051 179 V CA 1.763 64.085 62.300 0.037 0.000 1.036 179 V CB -1.330 30.595 31.823 0.170 0.000 0.654 179 V HN 0.518 nan 8.190 nan 0.000 0.451 180 A N 0.043 122.692 122.820 -0.285 0.000 1.902 180 A HA -0.276 4.041 4.320 -0.004 0.000 0.217 180 A C 2.202 179.274 177.584 -0.855 0.000 1.181 180 A CA 2.182 53.506 52.037 -1.188 0.000 0.623 180 A CB -0.525 17.872 19.000 -1.006 0.000 0.818 180 A HN 0.576 nan 8.150 nan 0.000 0.443 181 E N 0.327 120.290 120.200 -0.394 0.000 2.051 181 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 181 E C 1.851 178.338 176.600 -0.188 0.000 0.991 181 E CA 1.841 58.093 56.400 -0.246 0.000 0.799 181 E CB -0.347 29.271 29.700 -0.136 0.000 0.748 181 E HN 0.701 nan 8.360 nan 0.000 0.449 182 E N -0.449 119.662 120.200 -0.148 0.000 2.153 182 E HA -0.153 4.194 4.350 -0.004 0.000 0.194 182 E C 0.926 177.488 176.600 -0.062 0.000 0.988 182 E CA 1.264 57.617 56.400 -0.079 0.000 0.811 182 E CB -0.134 29.541 29.700 -0.043 0.000 0.746 182 E HN 0.306 nan 8.360 nan 0.000 0.466 183 N N -1.108 117.524 118.700 -0.113 0.000 2.251 183 N HA 0.134 4.872 4.740 -0.004 0.000 0.217 183 N C 0.299 175.865 175.510 0.093 0.000 1.124 183 N CA 0.495 53.562 53.050 0.030 0.000 0.843 183 N CB 1.549 40.157 38.487 0.202 0.000 1.024 183 N HN 0.185 nan 8.380 nan 0.000 0.501 184 G N 0.782 109.559 108.800 -0.038 0.000 2.143 184 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.249 184 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.249 184 G C 0.232 175.193 174.900 0.101 0.000 0.981 184 G CA 0.463 45.583 45.100 0.033 0.000 0.665 184 G HN 0.476 nan 8.290 nan 0.000 0.528 185 F N -1.045 118.867 119.950 -0.063 0.000 2.805 185 F HA 0.602 5.126 4.527 -0.004 0.000 0.317 185 F C 1.405 177.135 175.800 -0.116 0.000 1.146 185 F CA -0.381 57.569 58.000 -0.084 0.000 1.265 185 F CB -0.204 38.751 39.000 -0.075 0.000 0.992 185 F HN 0.077 nan 8.300 nan 0.000 0.511 186 G N 1.947 110.587 108.800 -0.266 0.000 2.462 186 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.220 186 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.220 186 G C 1.536 176.356 174.900 -0.134 0.000 1.121 186 G CA 1.170 46.133 45.100 -0.229 0.000 0.758 186 G HN 0.545 nan 8.290 nan 0.000 0.559 187 N N 0.944 119.597 118.700 -0.078 0.000 2.381 187 N HA -0.048 4.690 4.740 -0.004 0.000 0.182 187 N C 1.924 177.389 175.510 -0.075 0.000 1.025 187 N CA 0.711 53.715 53.050 -0.077 0.000 0.888 187 N CB -0.449 38.018 38.487 -0.033 0.000 0.965 187 N HN 0.396 nan 8.380 nan 0.000 0.438 188 L N 0.505 121.722 121.223 -0.011 0.000 2.509 188 L HA 0.209 4.546 4.340 -0.004 0.000 0.222 188 L C 0.209 177.144 176.870 0.109 0.000 1.123 188 L CA -0.033 54.816 54.840 0.014 0.000 0.856 188 L CB 0.241 42.268 42.059 -0.054 0.000 0.985 188 L HN -0.092 nan 8.230 nan 0.000 0.456 189 V N 0.339 120.271 119.914 0.030 0.000 2.394 189 V HA 0.302 4.419 4.120 -0.004 0.000 0.282 189 V C -0.110 175.982 176.094 -0.003 0.000 1.031 189 V CA -0.543 61.840 62.300 0.139 0.000 0.881 189 V CB 1.044 32.900 31.823 0.054 0.000 0.982 189 V HN 0.177 nan 8.190 nan 0.000 0.451 190 H N 3.263 122.435 119.070 0.169 0.000 2.864 190 H HA 0.608 5.162 4.556 -0.004 0.000 0.354 190 H C -1.132 174.286 175.328 0.151 0.000 1.208 190 H CA -0.949 55.175 56.048 0.127 0.000 1.191 190 H CB 2.543 32.361 29.762 0.095 0.000 1.889 190 H HN 0.550 nan 8.280 nan 0.000 0.574 191 Q N 0.171 120.118 119.800 0.245 0.000 2.377 191 Q HA 0.609 4.946 4.340 -0.004 0.000 0.271 191 Q C -0.568 175.507 176.000 0.125 0.000 1.077 191 Q CA -1.052 54.850 55.803 0.166 0.000 0.820 191 Q CB 3.303 32.118 28.738 0.128 0.000 1.347 191 Q HN 0.868 nan 8.270 nan 0.000 0.444 192 G N -0.061 108.785 108.800 0.076 0.000 2.550 192 G HA2 0.469 4.426 3.960 -0.004 0.000 0.293 192 G HA3 0.469 4.426 3.960 -0.004 0.000 0.293 192 G C -1.594 173.323 174.900 0.030 0.000 1.402 192 G CA -0.523 44.613 45.100 0.059 0.000 0.784 192 G HN 0.339 nan 8.290 nan 0.000 0.482 193 V N 0.677 120.619 119.914 0.047 0.000 2.407 193 V HA 0.434 4.551 4.120 -0.004 0.000 0.278 193 V C -0.766 175.397 176.094 0.116 0.000 1.037 193 V CA -0.543 61.796 62.300 0.065 0.000 0.900 193 V CB 1.052 32.914 31.823 0.065 0.000 0.983 193 V HN 0.656 nan 8.190 nan 0.000 0.459 194 Y N 4.959 125.260 120.300 0.001 0.000 2.330 194 Y HA 0.658 5.206 4.550 -0.003 0.000 0.336 194 Y C -0.320 175.632 175.900 0.086 0.000 1.036 194 Y CA -0.565 57.552 58.100 0.029 0.000 1.125 194 Y CB 1.752 40.207 38.460 -0.008 0.000 1.194 194 Y HN 0.457 nan 8.280 nan 0.000 0.469 195 V N 8.665 128.429 119.914 -0.251 0.000 2.513 195 V HA 0.438 4.555 4.120 -0.004 0.000 0.299 195 V C -0.664 175.244 176.094 -0.310 0.000 1.035 195 V CA -0.944 61.284 62.300 -0.120 0.000 0.889 195 V CB 1.523 33.317 31.823 -0.048 0.000 0.988 195 V HN 0.964 nan 8.190 nan 0.000 0.440 196 M N 6.184 125.786 119.600 0.003 0.000 2.144 196 M HA 0.440 4.917 4.480 -0.004 0.000 0.356 196 M C -0.488 175.851 176.300 0.064 0.000 1.217 196 M CA -0.227 55.119 55.300 0.078 0.000 1.087 196 M CB 0.637 33.405 32.600 0.280 0.000 1.609 196 M HN 0.834 nan 8.290 nan 0.000 0.467 197 N N 3.567 122.289 118.700 0.037 0.000 2.425 197 N HA 0.357 5.095 4.740 -0.004 0.000 0.268 197 N C 0.858 176.424 175.510 0.092 0.000 0.991 197 N CA -0.003 53.074 53.050 0.045 0.000 0.931 197 N CB 1.576 40.068 38.487 0.009 0.000 1.130 197 N HN 0.793 nan 8.380 nan 0.000 0.493 198 G N 2.449 111.306 108.800 0.095 0.000 2.503 198 G HA2 0.103 4.061 3.960 -0.004 0.000 0.221 198 G HA3 0.103 4.061 3.960 -0.004 0.000 0.221 198 G C 0.825 175.816 174.900 0.151 0.000 1.131 198 G CA 0.723 45.900 45.100 0.128 0.000 0.756 198 G HN 1.186 nan 8.290 nan 0.000 0.572 199 G N -0.336 108.499 108.800 0.058 0.000 2.741 199 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.222 199 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.222 199 G C -1.239 173.639 174.900 -0.036 0.000 1.364 199 G CA 0.124 45.202 45.100 -0.037 0.000 0.866 199 G HN 0.457 nan 8.290 nan 0.000 0.555 200 P HA 0.303 nan 4.420 nan 0.000 0.268 200 P C 0.588 177.628 177.300 -0.433 0.000 1.329 200 P CA -0.015 62.808 63.100 -0.461 0.000 0.899 200 P CB -0.021 31.323 31.700 -0.594 0.000 1.378 201 C N 0.827 119.974 119.300 -0.256 0.000 2.657 201 C HA 0.110 4.568 4.460 -0.004 0.000 0.420 201 C C 1.120 175.972 174.990 -0.229 0.000 1.323 201 C CA -0.257 58.635 59.018 -0.211 0.000 1.894 201 C CB -1.426 26.262 27.740 -0.088 0.000 2.681 201 C HN 0.251 nan 8.230 nan 0.000 0.613 202 Y N 0.880 121.135 120.300 -0.075 0.000 2.511 202 Y HA 0.139 4.687 4.550 -0.003 0.000 0.347 202 Y C 1.049 176.924 175.900 -0.042 0.000 1.257 202 Y CA 0.081 58.148 58.100 -0.055 0.000 1.469 202 Y CB 0.456 38.890 38.460 -0.043 0.000 1.353 202 Y HN 0.602 nan 8.280 nan 0.000 0.617 203 E N 0.483 120.776 120.200 0.155 0.000 2.360 203 E HA 0.119 4.466 4.350 -0.004 0.000 0.269 203 E C 0.007 176.638 176.600 0.052 0.000 1.022 203 E CA -0.342 56.098 56.400 0.067 0.000 0.887 203 E CB 0.365 30.092 29.700 0.044 0.000 0.990 203 E HN 0.515 nan 8.360 nan 0.000 0.426 204 T N 0.042 114.613 114.554 0.029 0.000 2.766 204 T HA 0.128 4.476 4.350 -0.004 0.000 0.295 204 T C -1.745 172.961 174.700 0.009 0.000 1.024 204 T CA -1.462 60.648 62.100 0.018 0.000 1.018 204 T CB 0.704 69.578 68.868 0.010 0.000 1.002 204 T HN 0.140 nan 8.240 nan 0.000 0.532 205 P HA -0.000 nan 4.420 nan 0.000 0.216 205 P C 1.690 178.989 177.300 -0.002 0.000 1.153 205 P CA 1.470 64.568 63.100 -0.004 0.000 0.848 205 P CB -0.349 31.348 31.700 -0.006 0.000 0.787 206 A N -0.029 122.791 122.820 -0.000 0.000 1.902 206 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 206 A C 2.140 179.725 177.584 0.001 0.000 1.181 206 A CA 1.721 53.758 52.037 0.000 0.000 0.623 206 A CB -1.233 17.767 19.000 0.001 0.000 0.818 206 A HN 0.175 nan 8.150 nan 0.000 0.443 207 E N -0.815 119.387 120.200 0.003 0.000 2.051 207 E HA -0.189 4.158 4.350 -0.004 0.000 0.192 207 E C 2.078 178.679 176.600 0.000 0.000 0.991 207 E CA 1.409 57.811 56.400 0.003 0.000 0.799 207 E CB -0.377 29.326 29.700 0.006 0.000 0.748 207 E HN 0.689 nan 8.360 nan 0.000 0.449 208 C N 0.414 119.713 119.300 -0.001 0.000 2.429 208 C HA -0.104 4.353 4.460 -0.004 0.000 0.277 208 C C 2.842 177.828 174.990 -0.006 0.000 1.262 208 C CA 1.074 60.089 59.018 -0.006 0.000 1.733 208 C CB -0.959 26.776 27.740 -0.008 0.000 2.010 208 C HN 0.513 nan 8.230 nan 0.000 0.483 209 T N 1.076 115.627 114.554 -0.004 0.000 2.708 209 T HA -0.261 4.086 4.350 -0.004 0.000 0.266 209 T C 1.826 176.526 174.700 -0.000 0.000 1.037 209 T CA 1.884 63.983 62.100 -0.003 0.000 1.146 209 T CB -0.386 68.481 68.868 -0.002 0.000 0.865 209 T HN 0.633 nan 8.240 nan 0.000 0.435 210 M N 0.689 120.290 119.600 0.001 0.000 2.080 210 M HA -0.075 4.402 4.480 -0.004 0.000 0.260 210 M C 2.029 178.332 176.300 0.005 0.000 1.068 210 M CA 1.723 57.025 55.300 0.004 0.000 1.109 210 M CB -0.364 32.239 32.600 0.005 0.000 1.342 210 M HN 0.211 nan 8.290 nan 0.000 0.405 211 L N 0.259 121.483 121.223 0.001 0.000 2.046 211 L HA -0.229 4.109 4.340 -0.004 0.000 0.208 211 L C 2.562 179.432 176.870 0.001 0.000 1.077 211 L CA 0.814 55.654 54.840 -0.000 0.000 0.747 211 L CB -0.991 41.061 42.059 -0.011 0.000 0.896 211 L HN 0.406 nan 8.230 nan 0.000 0.432 212 L N 0.311 121.532 121.223 -0.002 0.000 2.046 212 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 212 L C 2.142 179.015 176.870 0.006 0.000 1.077 212 L CA 1.841 56.680 54.840 -0.001 0.000 0.747 212 L CB -0.777 41.279 42.059 -0.004 0.000 0.896 212 L HN 0.251 nan 8.230 nan 0.000 0.432 213 N N -0.866 117.838 118.700 0.006 0.000 2.459 213 N HA -0.085 4.652 4.740 -0.004 0.000 0.181 213 N C 1.670 177.188 175.510 0.013 0.000 1.046 213 N CA 1.108 54.164 53.050 0.009 0.000 0.904 213 N CB -0.234 38.257 38.487 0.007 0.000 0.964 213 N HN 0.465 nan 8.380 nan 0.000 0.444 214 M N -0.877 118.732 119.600 0.015 0.000 2.562 214 M HA 0.075 4.553 4.480 -0.004 0.000 0.257 214 M C 0.752 177.068 176.300 0.026 0.000 1.099 214 M CA 0.583 55.896 55.300 0.021 0.000 1.099 214 M CB 0.260 32.875 32.600 0.025 0.000 1.427 214 M HN 0.232 nan 8.290 nan 0.000 0.489 215 G N 0.199 109.013 108.800 0.022 0.000 2.131 215 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.201 215 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.201 215 G C -0.248 174.670 174.900 0.029 0.000 1.000 215 G CA -0.582 44.533 45.100 0.026 0.000 0.680 215 G HN 0.445 nan 8.290 nan 0.000 0.514 216 C N 0.592 119.904 119.300 0.021 0.000 2.365 216 C HA 0.627 5.084 4.460 -0.004 0.000 0.351 216 C C 1.298 176.292 174.990 0.007 0.000 1.240 216 C CA -0.418 58.610 59.018 0.016 0.000 2.062 216 C CB 1.298 29.037 27.740 -0.001 0.000 2.387 216 C HN 0.468 nan 8.230 nan 0.000 0.537 217 D N 0.280 120.687 120.400 0.012 0.000 2.323 217 D HA 0.083 4.721 4.640 -0.004 0.000 0.218 217 D C 0.450 176.745 176.300 -0.009 0.000 0.973 217 D CA 1.200 55.204 54.000 0.006 0.000 0.890 217 D CB 0.567 41.382 40.800 0.025 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.443 118.465 119.914 -0.010 0.000 3.007 218 V HA 0.701 4.819 4.120 -0.004 0.000 0.311 218 V C -0.683 175.304 176.094 -0.177 0.000 1.120 218 V CA -1.030 61.249 62.300 -0.034 0.000 0.980 218 V CB 2.603 34.463 31.823 0.062 0.000 1.033 218 V HN -0.176 nan 8.190 nan 0.000 0.429 219 V N 1.950 121.747 119.914 -0.195 0.000 2.656 219 V HA 1.041 5.159 4.120 -0.004 0.000 0.307 219 V C 0.185 176.114 176.094 -0.276 0.000 1.051 219 V CA 0.812 62.917 62.300 -0.325 0.000 0.893 219 V CB 1.409 33.142 31.823 -0.149 0.000 0.999 219 V HN 1.735 nan 8.190 nan 0.000 0.426 220 G N 4.374 112.914 108.800 -0.433 0.000 2.788 220 G HA2 0.526 4.483 3.960 -0.004 0.000 0.293 220 G HA3 0.526 4.483 3.960 -0.004 0.000 0.293 220 G C -0.594 174.379 174.900 0.121 0.000 1.392 220 G CA -0.601 44.499 45.100 0.000 0.000 0.810 220 G HN 0.685 nan 8.290 nan 0.000 0.508 221 M N 0.818 120.578 119.600 0.267 0.000 2.412 221 M HA 0.285 4.763 4.480 -0.004 0.000 0.315 221 M C 0.593 177.128 176.300 0.391 0.000 1.092 221 M CA -0.162 55.317 55.300 0.299 0.000 0.974 221 M CB 0.810 33.584 32.600 0.290 0.000 1.437 221 M HN 0.559 nan 8.290 nan 0.000 0.524 222 S N -2.392 113.550 115.700 0.404 0.000 2.840 222 S HA 0.705 5.173 4.470 -0.004 0.000 0.307 222 S C 0.523 175.207 174.600 0.139 0.000 1.180 222 S CA 0.217 58.596 58.200 0.298 0.000 0.846 222 S CB 2.063 65.481 63.200 0.363 0.000 1.233 222 S HN 0.226 nan 8.310 nan 0.000 0.548 223 T N 0.500 115.053 114.554 -0.002 0.000 12.788 223 T HA -0.207 4.141 4.350 -0.004 0.000 0.415 223 T C 1.219 175.812 174.700 -0.178 0.000 1.469 223 T CA 1.343 63.373 62.100 -0.117 0.000 2.411 223 T CB -1.796 66.932 68.868 -0.234 0.000 2.796 223 T HN 0.653 nan 8.240 nan 0.000 0.707 224 I N 2.284 122.721 120.570 -0.223 0.000 2.208 224 I HA -0.079 4.089 4.170 -0.004 0.000 0.245 224 I C -0.478 175.331 176.117 -0.513 0.000 1.097 224 I CA 1.796 62.819 61.300 -0.461 0.000 1.363 224 I CB -2.632 34.936 38.000 -0.720 0.000 1.051 224 I HN 0.354 nan 8.210 nan 0.000 0.413 225 P HA -0.156 nan 4.420 nan 0.000 0.215 225 P C 1.589 178.784 177.300 -0.175 0.000 1.153 225 P CA 1.474 64.438 63.100 -0.227 0.000 0.853 225 P CB -0.012 31.656 31.700 -0.053 0.000 0.788 226 E N -0.754 119.357 120.200 -0.149 0.000 2.077 226 E HA -0.113 4.234 4.350 -0.004 0.000 0.193 226 E C 1.981 178.509 176.600 -0.120 0.000 0.989 226 E CA 0.961 57.288 56.400 -0.123 0.000 0.800 226 E CB -0.744 28.897 29.700 -0.099 0.000 0.746 226 E HN 0.010 nan 8.360 nan 0.000 0.452 227 V N 0.655 120.484 119.914 -0.142 0.000 2.343 227 V HA -0.236 3.882 4.120 -0.004 0.000 0.247 227 V C 2.256 178.278 176.094 -0.121 0.000 1.051 227 V CA 1.293 63.510 62.300 -0.138 0.000 1.036 227 V CB -0.335 31.406 31.823 -0.137 0.000 0.654 227 V HN 0.153 nan 8.190 nan 0.000 0.451 228 V N -0.092 119.739 119.914 -0.138 0.000 2.295 228 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 228 V C 2.310 178.389 176.094 -0.025 0.000 1.049 228 V CA 1.820 64.081 62.300 -0.066 0.000 1.024 228 V CB -0.494 31.280 31.823 -0.081 0.000 0.648 228 V HN 0.389 nan 8.190 nan 0.000 0.447 229 I N 0.469 121.000 120.570 -0.064 0.000 2.252 229 I HA -0.187 3.980 4.170 -0.004 0.000 0.245 229 I C 2.701 178.819 176.117 0.003 0.000 1.102 229 I CA 1.848 63.120 61.300 -0.047 0.000 1.385 229 I CB -1.699 36.231 38.000 -0.117 0.000 1.064 229 I HN 0.307 nan 8.210 nan 0.000 0.414 230 A N 0.946 123.745 122.820 -0.035 0.000 1.883 230 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 230 A C 2.383 179.964 177.584 -0.005 0.000 1.186 230 A CA 1.361 53.382 52.037 -0.027 0.000 0.624 230 A CB -0.416 18.552 19.000 -0.052 0.000 0.822 230 A HN 0.222 nan 8.150 nan 0.000 0.444 231 R N -0.839 119.654 120.500 -0.013 0.000 2.092 231 R HA -0.107 4.231 4.340 -0.004 0.000 0.231 231 R C 2.122 178.451 176.300 0.048 0.000 1.119 231 R CA 1.432 57.528 56.100 -0.006 0.000 0.970 231 R CB -1.301 28.980 30.300 -0.032 0.000 0.864 231 R HN 0.858 nan 8.270 nan 0.000 0.440 232 H N 0.506 119.568 119.070 -0.013 0.000 2.353 232 H HA -0.144 4.409 4.556 -0.004 0.000 0.298 232 H C 1.247 176.596 175.328 0.034 0.000 1.103 232 H CA 2.024 58.079 56.048 0.012 0.000 1.293 232 H CB 0.233 29.999 29.762 0.008 0.000 1.372 232 H HN 0.341 nan 8.280 nan 0.000 0.501 233 C N -0.673 118.646 119.300 0.032 0.000 2.693 233 C HA 0.580 5.038 4.460 -0.004 0.000 0.286 233 C C 1.579 176.573 174.990 0.006 0.000 1.277 233 C CA 0.231 59.259 59.018 0.015 0.000 1.705 233 C CB -0.590 27.236 27.740 0.144 0.000 1.879 233 C HN 0.751 nan 8.230 nan 0.000 0.607 234 G N 1.350 110.143 108.800 -0.011 0.000 2.137 234 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.237 234 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.237 234 G C -0.235 174.662 174.900 -0.006 0.000 1.002 234 G CA 0.226 45.318 45.100 -0.014 0.000 0.702 234 G HN 0.708 nan 8.290 nan 0.000 0.515 235 I N 1.398 121.966 120.570 -0.004 0.000 2.395 235 I HA 0.207 4.374 4.170 -0.004 0.000 0.289 235 I C 0.925 177.030 176.117 -0.020 0.000 1.023 235 I CA -0.706 60.591 61.300 -0.006 0.000 1.350 235 I CB 0.956 38.954 38.000 -0.003 0.000 1.409 235 I HN 0.127 nan 8.210 nan 0.000 0.507 236 Q N 5.105 124.896 119.800 -0.015 0.000 2.373 236 Q HA 0.310 4.648 4.340 -0.004 0.000 0.255 236 Q C -0.710 175.283 176.000 -0.012 0.000 0.980 236 Q CA -0.181 55.611 55.803 -0.018 0.000 0.882 236 Q CB 1.793 30.526 28.738 -0.009 0.000 1.249 236 Q HN 0.377 nan 8.270 nan 0.000 0.438 237 V N 3.220 123.122 119.914 -0.020 0.000 2.540 237 V HA 0.459 4.576 4.120 -0.004 0.000 0.302 237 V C -0.900 175.271 176.094 0.128 0.000 1.035 237 V CA -0.754 61.546 62.300 -0.001 0.000 0.873 237 V CB 1.363 33.104 31.823 -0.136 0.000 0.992 237 V HN 0.683 nan 8.190 nan 0.000 0.428 238 F N 4.180 124.119 119.950 -0.018 0.000 2.507 238 F HA 0.841 5.366 4.527 -0.004 0.000 0.328 238 F C -0.055 175.758 175.800 0.022 0.000 1.136 238 F CA -0.326 57.664 58.000 -0.017 0.000 0.930 238 F CB 1.344 40.244 39.000 -0.166 0.000 1.166 238 F HN 0.607 nan 8.300 nan 0.000 0.436 239 A N 5.258 127.718 122.820 -0.601 0.000 2.449 239 A HA 0.843 5.160 4.320 -0.004 0.000 0.302 239 A C -1.982 175.231 177.584 -0.619 0.000 1.048 239 A CA -0.690 51.072 52.037 -0.457 0.000 0.708 239 A CB 1.774 20.710 19.000 -0.107 0.000 1.274 239 A HN 0.616 nan 8.150 nan 0.000 0.410 240 V N 1.044 120.745 119.914 -0.354 0.000 2.709 240 V HA 0.555 4.673 4.120 -0.004 0.000 0.308 240 V C 0.097 176.215 176.094 0.039 0.000 1.062 240 V CA -0.588 61.634 62.300 -0.131 0.000 0.901 240 V CB 2.109 33.949 31.823 0.029 0.000 1.003 240 V HN 0.869 nan 8.190 nan 0.000 0.425 241 S N 4.217 119.990 115.700 0.121 0.000 2.480 241 S HA 0.578 5.045 4.470 -0.004 0.000 0.286 241 S C -0.473 174.292 174.600 0.275 0.000 1.180 241 S CA -0.403 57.911 58.200 0.191 0.000 1.075 241 S CB 1.052 64.394 63.200 0.237 0.000 0.996 241 S HN 0.619 nan 8.310 nan 0.000 0.487 242 L N 4.831 126.212 121.223 0.262 0.000 2.276 242 L HA 0.444 4.781 4.340 -0.004 0.000 0.286 242 L C -0.744 176.218 176.870 0.154 0.000 1.061 242 L CA -0.626 54.380 54.840 0.276 0.000 0.807 242 L CB 1.020 43.235 42.059 0.260 0.000 1.177 242 L HN 0.367 nan 8.230 nan 0.000 0.429 243 V N 4.871 124.837 119.914 0.087 0.000 2.381 243 V HA 0.013 4.131 4.120 -0.004 0.000 0.257 243 V C 1.407 177.508 176.094 0.011 0.000 1.057 243 V CA 0.459 62.778 62.300 0.031 0.000 1.013 243 V CB 0.454 32.261 31.823 -0.026 0.000 1.069 243 V HN 0.968 nan 8.190 nan 0.000 0.484 244 T N 0.826 115.398 114.554 0.030 0.000 3.022 244 T HA 0.150 4.497 4.350 -0.004 0.000 0.250 244 T C 0.455 175.141 174.700 -0.024 0.000 1.060 244 T CA 0.168 62.275 62.100 0.011 0.000 1.013 244 T CB -0.208 68.685 68.868 0.042 0.000 0.982 244 T HN 0.730 nan 8.240 nan 0.000 0.508 245 N N -0.049 118.632 118.700 -0.031 0.000 2.331 245 N HA 0.452 5.189 4.740 -0.004 0.000 0.280 245 N C -1.502 173.972 175.510 -0.060 0.000 1.155 245 N CA -1.095 51.912 53.050 -0.071 0.000 0.822 245 N CB 1.049 39.457 38.487 -0.131 0.000 1.619 245 N HN -0.134 nan 8.380 nan 0.000 0.476 246 I N 1.727 122.257 120.570 -0.067 0.000 2.312 246 I HA 0.212 4.380 4.170 -0.004 0.000 0.291 246 I C 0.266 176.347 176.117 -0.060 0.000 1.031 246 I CA -0.317 60.949 61.300 -0.058 0.000 1.293 246 I CB 0.455 38.423 38.000 -0.053 0.000 1.403 246 I HN 0.632 nan 8.210 nan 0.000 0.484 247 S N 5.395 121.065 115.700 -0.049 0.000 2.546 247 S HA 0.127 4.594 4.470 -0.004 0.000 0.290 247 S C 0.307 174.882 174.600 -0.042 0.000 1.290 247 S CA -0.468 57.706 58.200 -0.045 0.000 1.069 247 S CB 0.561 63.742 63.200 -0.030 0.000 0.846 247 S HN 0.345 nan 8.310 nan 0.000 0.495 248 V N 5.802 125.690 119.914 -0.044 0.000 2.432 248 V HA 0.155 4.272 4.120 -0.004 0.000 0.271 248 V C 0.880 176.960 176.094 -0.024 0.000 1.046 248 V CA -0.043 62.235 62.300 -0.036 0.000 0.945 248 V CB 0.662 32.460 31.823 -0.042 0.000 0.992 248 V HN 0.827 nan 8.190 nan 0.000 0.471 249 L N 2.363 123.574 121.223 -0.020 0.000 2.664 249 L HA 0.362 4.700 4.340 -0.004 0.000 0.233 249 L C 0.408 177.271 176.870 -0.012 0.000 1.113 249 L CA 0.169 55.000 54.840 -0.014 0.000 0.896 249 L CB 0.242 42.293 42.059 -0.013 0.000 1.163 249 L HN 0.620 nan 8.230 nan 0.000 0.497 250 D N -0.193 120.199 120.400 -0.014 0.000 2.344 250 D HA 0.124 4.762 4.640 -0.004 0.000 0.239 250 D C 0.609 176.902 176.300 -0.012 0.000 1.064 250 D CA -0.302 53.691 54.000 -0.011 0.000 0.829 250 D CB 2.432 43.225 40.800 -0.012 0.000 1.129 250 D HN -0.216 nan 8.370 nan 0.000 0.506 251 V N 3.835 123.743 119.914 -0.009 0.000 2.970 251 V HA -0.060 4.057 4.120 -0.004 0.000 0.260 251 V C 1.090 177.178 176.094 -0.009 0.000 1.100 251 V CA 1.317 63.612 62.300 -0.008 0.000 1.122 251 V CB -0.266 31.554 31.823 -0.005 0.000 0.721 251 V HN 0.554 nan 8.190 nan 0.000 0.483 252 E N 0.565 120.759 120.200 -0.009 0.000 2.403 252 E HA 0.128 4.475 4.350 -0.004 0.000 0.187 252 E C 0.707 177.300 176.600 -0.012 0.000 1.073 252 E CA 0.115 56.509 56.400 -0.009 0.000 0.888 252 E CB 0.200 29.895 29.700 -0.008 0.000 1.035 252 E HN 0.522 nan 8.360 nan 0.000 0.471 253 S N -0.091 115.601 115.700 -0.014 0.000 2.617 253 S HA 0.362 4.829 4.470 -0.004 0.000 0.283 253 S C 0.651 175.240 174.600 -0.019 0.000 1.189 253 S CA 0.291 58.481 58.200 -0.017 0.000 1.036 253 S CB 1.355 64.543 63.200 -0.021 0.000 1.014 253 S HN 0.242 nan 8.310 nan 0.000 0.522 254 D N 1.442 121.830 120.400 -0.020 0.000 2.369 254 D HA 0.482 5.119 4.640 -0.004 0.000 0.211 254 D C 0.691 176.974 176.300 -0.027 0.000 1.077 254 D CA 0.574 54.561 54.000 -0.021 0.000 0.842 254 D CB -0.459 40.330 40.800 -0.017 0.000 0.947 254 D HN 0.948 nan 8.370 nan 0.000 0.509 255 L N 1.619 122.822 121.223 -0.033 0.000 2.361 255 L HA 0.675 5.012 4.340 -0.004 0.000 0.278 255 L C 0.537 177.373 176.870 -0.056 0.000 1.113 255 L CA -0.744 54.069 54.840 -0.044 0.000 0.849 255 L CB -0.119 41.913 42.059 -0.046 0.000 1.155 255 L HN 0.477 nan 8.230 nan 0.000 0.452 256 K N 3.243 123.603 120.400 -0.066 0.000 2.378 256 K HA 0.842 5.159 4.320 -0.004 0.000 0.252 256 K C -2.936 173.577 176.600 -0.144 0.000 0.931 256 K CA -1.752 54.483 56.287 -0.086 0.000 0.794 256 K CB 1.472 33.942 32.500 -0.050 0.000 1.181 256 K HN 0.474 nan 8.250 nan 0.000 0.425 257 P HA 0.071 nan 4.420 nan 0.000 0.269 257 P C -1.245 175.832 177.300 -0.372 0.000 1.209 257 P CA -0.306 62.510 63.100 -0.473 0.000 0.776 257 P CB 0.369 31.463 31.700 -1.010 0.000 0.876 258 N N 0.619 119.170 118.700 -0.248 0.000 2.324 258 N HA 0.056 4.794 4.740 -0.004 0.000 0.285 258 N C 0.272 175.833 175.510 0.086 0.000 1.076 258 N CA -0.556 52.487 53.050 -0.013 0.000 0.864 258 N CB 0.851 39.337 38.487 -0.002 0.000 1.632 258 N HN 0.353 nan 8.380 nan 0.000 0.478 259 H N 0.831 119.984 119.070 0.138 0.000 2.489 259 H HA -0.089 4.464 4.556 -0.005 0.000 0.295 259 H C 1.391 176.750 175.328 0.052 0.000 1.082 259 H CA 2.082 58.208 56.048 0.130 0.000 1.295 259 H CB 0.451 30.273 29.762 0.100 0.000 1.380 259 H HN 0.779 nan 8.280 nan 0.000 0.548 260 E N 0.547 120.751 120.200 0.007 0.000 2.047 260 E HA -0.120 4.227 4.350 -0.004 0.000 0.191 260 E C 2.028 178.574 176.600 -0.090 0.000 0.987 260 E CA 1.552 57.917 56.400 -0.058 0.000 0.799 260 E CB 0.002 29.696 29.700 -0.010 0.000 0.752 260 E HN 0.661 nan 8.360 nan 0.000 0.449 261 E N -0.465 119.694 120.200 -0.067 0.000 2.106 261 E HA -0.116 4.231 4.350 -0.004 0.000 0.192 261 E C 2.137 178.688 176.600 -0.081 0.000 0.984 261 E CA 1.002 57.360 56.400 -0.070 0.000 0.806 261 E CB 0.089 29.750 29.700 -0.065 0.000 0.750 261 E HN 0.122 nan 8.360 nan 0.000 0.458 262 V N 1.741 121.602 119.914 -0.089 0.000 2.282 262 V HA -0.295 3.822 4.120 -0.004 0.000 0.249 262 V C 2.345 178.362 176.094 -0.129 0.000 1.057 262 V CA 1.626 63.878 62.300 -0.079 0.000 1.032 262 V CB -0.475 31.338 31.823 -0.016 0.000 0.645 262 V HN 0.283 nan 8.190 nan 0.000 0.447 263 L N -0.242 120.836 121.223 -0.242 0.000 2.046 263 L HA -0.161 4.176 4.340 -0.004 0.000 0.208 263 L C 2.730 179.540 176.870 -0.101 0.000 1.077 263 L CA 1.509 56.229 54.840 -0.201 0.000 0.747 263 L CB -0.775 41.134 42.059 -0.250 0.000 0.896 263 L HN 0.374 nan 8.230 nan 0.000 0.432 264 A N -0.420 122.348 122.820 -0.088 0.000 1.883 264 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 264 A C 2.357 179.915 177.584 -0.043 0.000 1.186 264 A CA 2.467 54.469 52.037 -0.057 0.000 0.624 264 A CB -0.980 17.988 19.000 -0.053 0.000 0.822 264 A HN 0.386 nan 8.150 nan 0.000 0.444 265 T N -0.245 114.284 114.554 -0.042 0.000 2.708 265 T HA -0.052 4.295 4.350 -0.004 0.000 0.266 265 T C 1.986 176.682 174.700 -0.006 0.000 1.037 265 T CA 1.521 63.605 62.100 -0.028 0.000 1.146 265 T CB -0.732 68.120 68.868 -0.026 0.000 0.865 265 T HN 0.610 nan 8.240 nan 0.000 0.435 266 G N 1.175 109.973 108.800 -0.004 0.000 2.440 266 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.218 266 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.218 266 G C 1.823 176.728 174.900 0.008 0.000 1.154 266 G CA 1.023 46.133 45.100 0.016 0.000 0.767 266 G HN 0.593 nan 8.290 nan 0.000 0.552 267 A N 0.255 123.067 122.820 -0.013 0.000 1.898 267 A HA -0.055 4.262 4.320 -0.004 0.000 0.216 267 A C 2.335 179.915 177.584 -0.008 0.000 1.181 267 A CA 1.812 53.840 52.037 -0.015 0.000 0.620 267 A CB -0.370 18.614 19.000 -0.025 0.000 0.819 267 A HN 0.461 nan 8.150 nan 0.000 0.442 268 Q N -1.305 118.488 119.800 -0.010 0.000 2.297 268 Q HA -0.013 4.325 4.340 -0.004 0.000 0.204 268 Q C 1.636 177.637 176.000 0.001 0.000 0.962 268 Q CA 0.617 56.413 55.803 -0.012 0.000 0.879 268 Q CB 0.016 28.740 28.738 -0.023 0.000 0.947 268 Q HN 0.379 nan 8.270 nan 0.000 0.462 269 R N -0.461 120.055 120.500 0.027 0.000 2.362 269 R HA 0.231 4.569 4.340 -0.004 0.000 0.227 269 R C 1.662 178.029 176.300 0.111 0.000 0.905 269 R CA 0.467 56.617 56.100 0.083 0.000 1.067 269 R CB 0.181 30.555 30.300 0.124 0.000 1.078 269 R HN 0.148 nan 8.270 nan 0.000 0.516 270 A N 1.256 124.106 122.820 0.051 0.000 1.908 270 A HA -0.219 4.098 4.320 -0.004 0.000 0.218 270 A C 2.067 179.658 177.584 0.012 0.000 1.181 270 A CA 1.692 53.742 52.037 0.020 0.000 0.627 270 A CB -0.296 18.702 19.000 -0.004 0.000 0.818 270 A HN 0.388 nan 8.150 nan 0.000 0.445 271 E N -0.694 119.513 120.200 0.012 0.000 2.051 271 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 271 E C 1.900 178.502 176.600 0.003 0.000 0.991 271 E CA 1.403 57.805 56.400 0.004 0.000 0.799 271 E CB -0.212 29.486 29.700 -0.003 0.000 0.748 271 E HN 0.432 nan 8.360 nan 0.000 0.449 272 L N 0.609 121.834 121.223 0.004 0.000 2.093 272 L HA -0.081 4.256 4.340 -0.004 0.000 0.208 272 L C 2.356 179.226 176.870 -0.001 0.000 1.085 272 L CA 1.677 56.484 54.840 -0.056 0.000 0.755 272 L CB -0.375 41.643 42.059 -0.068 0.000 0.904 272 L HN 0.284 nan 8.230 nan 0.000 0.435 273 M N -1.256 118.391 119.600 0.080 0.000 2.175 273 M HA -0.235 4.243 4.480 -0.004 0.000 0.264 273 M C 2.315 178.645 176.300 0.049 0.000 1.063 273 M CA 1.774 57.098 55.300 0.039 0.000 1.119 273 M CB -0.102 32.461 32.600 -0.063 0.000 1.377 273 M HN 0.491 nan 8.290 nan 0.000 0.415 274 Q N -0.776 119.025 119.800 0.001 0.000 2.030 274 Q HA -0.233 4.104 4.340 -0.004 0.000 0.204 274 Q C 1.996 178.071 176.000 0.126 0.000 0.986 274 Q CA 2.389 58.206 55.803 0.024 0.000 0.843 274 Q CB -0.286 28.456 28.738 0.006 0.000 0.904 274 Q HN 0.492 nan 8.270 nan 0.000 0.420 275 S N -0.449 115.320 115.700 0.116 0.000 2.365 275 S HA -0.196 4.272 4.470 -0.004 0.000 0.225 275 S C 1.427 176.207 174.600 0.300 0.000 1.039 275 S CA 1.482 59.773 58.200 0.152 0.000 1.033 275 S CB -0.616 62.634 63.200 0.083 0.000 0.887 275 S HN 0.680 nan 8.310 nan 0.000 0.447 276 W N 1.194 122.570 121.300 0.127 0.000 2.354 276 W HA -0.024 4.634 4.660 -0.004 0.000 0.315 276 W C 1.715 178.389 176.519 0.258 0.000 1.206 276 W CA 0.995 58.507 57.345 0.278 0.000 1.290 276 W CB -1.236 28.392 29.460 0.281 0.000 1.152 276 W HN 0.360 nan 8.180 nan 0.000 0.489 277 F N 1.094 121.051 119.950 0.012 0.000 2.134 277 F HA -0.160 4.364 4.527 -0.004 0.000 0.299 277 F C 2.403 178.159 175.800 -0.074 0.000 1.097 277 F CA 2.090 60.001 58.000 -0.148 0.000 1.264 277 F CB -1.132 37.808 39.000 -0.100 0.000 1.001 277 F HN -0.029 nan 8.300 nan 0.000 0.479 278 E N -0.085 120.227 120.200 0.186 0.000 2.085 278 E HA -0.231 4.116 4.350 -0.004 0.000 0.194 278 E C 2.089 178.729 176.600 0.066 0.000 0.994 278 E CA 1.322 57.784 56.400 0.103 0.000 0.801 278 E CB -0.176 29.584 29.700 0.100 0.000 0.743 278 E HN 0.399 nan 8.360 nan 0.000 0.453 279 K N 0.228 120.693 120.400 0.108 0.000 2.167 279 K HA -0.022 4.295 4.320 -0.004 0.000 0.203 279 K C 2.078 178.686 176.600 0.013 0.000 1.052 279 K CA 0.555 56.899 56.287 0.096 0.000 0.956 279 K CB 0.082 32.699 32.500 0.195 0.000 0.735 279 K HN 0.098 nan 8.250 nan 0.000 0.451 280 I N 0.888 121.411 120.570 -0.079 0.000 2.202 280 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 280 I C 2.102 178.090 176.117 -0.214 0.000 1.091 280 I CA 1.229 62.380 61.300 -0.248 0.000 1.368 280 I CB -0.137 37.507 38.000 -0.594 0.000 1.058 280 I HN 0.085 nan 8.210 nan 0.000 0.410 281 I N 0.586 121.055 120.570 -0.169 0.000 2.286 281 I HA -0.313 3.855 4.170 -0.004 0.000 0.248 281 I C 2.580 178.654 176.117 -0.072 0.000 1.115 281 I CA 1.435 62.664 61.300 -0.119 0.000 1.392 281 I CB -0.364 37.599 38.000 -0.061 0.000 1.065 281 I HN 0.291 nan 8.210 nan 0.000 0.418 282 E N 1.406 121.580 120.200 -0.043 0.000 2.160 282 E HA -0.246 4.102 4.350 -0.004 0.000 0.195 282 E C 1.562 178.141 176.600 -0.034 0.000 0.991 282 E CA 1.309 57.695 56.400 -0.023 0.000 0.810 282 E CB 0.140 29.840 29.700 -0.000 0.000 0.742 282 E HN 0.426 nan 8.360 nan 0.000 0.466 283 K N 0.041 120.408 120.400 -0.055 0.000 2.373 283 K HA 0.211 4.529 4.320 -0.004 0.000 0.202 283 K C -0.096 176.457 176.600 -0.077 0.000 1.025 283 K CA -0.321 55.932 56.287 -0.057 0.000 1.115 283 K CB 0.522 32.990 32.500 -0.053 0.000 0.858 283 K HN 0.131 nan 8.250 nan 0.000 0.525 284 L N 3.139 124.306 121.223 -0.093 0.000 2.490 284 L HA 0.079 4.416 4.340 -0.004 0.000 0.274 284 L C -2.078 174.753 176.870 -0.064 0.000 1.201 284 L CA -1.733 53.047 54.840 -0.099 0.000 0.869 284 L CB -0.104 41.890 42.059 -0.108 0.000 1.123 284 L HN -0.142 nan 8.230 nan 0.000 0.484 285 P HA 0.060 nan 4.420 nan 0.000 0.269 285 P C -0.866 176.416 177.300 -0.031 0.000 1.209 285 P CA -0.204 62.872 63.100 -0.040 0.000 0.776 285 P CB 0.390 32.068 31.700 -0.037 0.000 0.876 286 K N -0.838 119.549 120.400 -0.023 0.000 3.290 286 K HA -0.103 4.215 4.320 -0.004 0.000 0.269 286 K C -0.633 175.959 176.600 -0.013 0.000 1.170 286 K CA 0.621 56.898 56.287 -0.016 0.000 0.808 286 K CB -1.836 30.656 32.500 -0.014 0.000 1.304 286 K HN 0.582 nan 8.250 nan 0.000 0.481 287 D N 0.000 120.392 120.400 -0.013 0.000 6.856 287 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 287 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683