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 3lie_1_B DATA FIRST_RESID 33 DATA SEQUENCE LANNVENTAK EALHQLAYTG REYNNIQDQI ETISDLLGHS QSLYDYLREP DATA SEQUENCE SKANLTILEN MWSSVARNQK LYKQIRFLDT SGTEKVRIKY DFKTSIAGPS DATA SEQUENCE LILRDKSARE YFKYAQSLDN EQISAWGIEL EXXXXXXVYP LSPSLRILMP DATA SEQUENCE ISVNDVRQGY LVLNVDIEYL SSLLNYSPVR DFHIELVKHK GFYIASPDES DATA SEQUENCE RLYGDIIPER SQFNFSNMYP DIWPRVVSEQ AGYSYSGEHL IAFSSIKFVS DATA SEQUENCE NEPLHLIIDL SNEQLSKR 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.870 176.870 -0.000 0.000 1.165 33 L CA 0.000 54.863 54.840 0.039 0.000 0.813 33 L CB 0.000 42.078 42.059 0.031 0.000 0.961 34 A N -2.277 120.535 122.820 -0.013 0.000 3.374 34 A HA 0.242 4.562 4.320 0.000 0.000 0.197 34 A C 0.870 178.429 177.584 -0.041 0.000 2.183 34 A CA 1.368 53.380 52.037 -0.041 0.000 1.794 34 A CB -1.478 17.461 19.000 -0.101 0.000 0.331 34 A HN 2.676 nan 8.150 nan 0.000 0.561 35 N N -0.558 118.123 118.700 -0.031 0.000 3.371 35 N HA -0.338 4.402 4.740 0.000 0.000 0.225 35 N C 0.941 176.429 175.510 -0.036 0.000 0.158 35 N CA 3.383 56.417 53.050 -0.026 0.000 3.732 35 N CB -1.623 36.855 38.487 -0.016 0.000 1.091 35 N HN 1.030 nan 8.380 nan 0.000 0.250 36 N N 0.527 119.204 118.700 -0.038 0.000 2.104 36 N HA -0.140 4.600 4.740 0.000 0.000 0.190 36 N C 1.444 176.919 175.510 -0.057 0.000 1.024 36 N CA 2.158 55.185 53.050 -0.039 0.000 0.853 36 N CB -0.170 38.298 38.487 -0.032 0.000 1.008 36 N HN 0.260 nan 8.380 nan 0.000 0.424 37 V N 0.968 120.830 119.914 -0.086 0.000 2.427 37 V HA -0.169 3.951 4.120 0.000 0.000 0.248 37 V C 2.384 178.395 176.094 -0.139 0.000 1.051 37 V CA 1.939 64.163 62.300 -0.128 0.000 1.048 37 V CB -0.694 30.997 31.823 -0.221 0.000 0.666 37 V HN 0.468 nan 8.190 nan 0.000 0.456 38 E N 0.108 120.243 120.200 -0.108 0.000 2.152 38 E HA -0.207 4.143 4.350 0.000 0.000 0.192 38 E C 1.982 178.489 176.600 -0.156 0.000 0.983 38 E CA 1.043 57.366 56.400 -0.127 0.000 0.818 38 E CB 0.011 29.690 29.700 -0.034 0.000 0.758 38 E HN 0.591 nan 8.360 nan 0.000 0.467 39 N N 0.252 118.898 118.700 -0.091 0.000 2.058 39 N HA -0.115 4.625 4.740 0.000 0.000 0.191 39 N C 1.812 177.285 175.510 -0.062 0.000 1.037 39 N CA 1.894 54.908 53.050 -0.059 0.000 0.848 39 N CB -0.831 37.640 38.487 -0.026 0.000 1.021 39 N HN 0.130 nan 8.380 nan 0.000 0.422 40 T N 1.334 115.856 114.554 -0.053 0.000 2.699 40 T HA -0.132 4.218 4.350 0.000 0.000 0.268 40 T C 1.949 176.609 174.700 -0.067 0.000 1.036 40 T CA 1.531 63.636 62.100 0.008 0.000 1.147 40 T CB -0.413 68.468 68.868 0.021 0.000 0.862 40 T HN 0.365 nan 8.240 nan 0.000 0.446 41 A N 1.781 124.441 122.820 -0.268 0.000 1.902 41 A HA -0.143 4.178 4.320 0.000 0.000 0.217 41 A C 2.298 179.637 177.584 -0.409 0.000 1.181 41 A CA 1.460 53.196 52.037 -0.503 0.000 0.623 41 A CB -0.404 17.874 19.000 -1.203 0.000 0.818 41 A HN 0.404 nan 8.150 nan 0.000 0.443 42 K N -0.316 119.897 120.400 -0.312 0.000 2.057 42 K HA -0.178 4.142 4.320 0.000 0.000 0.207 42 K C 1.926 178.453 176.600 -0.122 0.000 1.049 42 K CA 1.688 57.835 56.287 -0.232 0.000 0.931 42 K CB -0.233 32.201 32.500 -0.111 0.000 0.714 42 K HN 0.675 nan 8.250 nan 0.000 0.440 43 E N 0.723 120.958 120.200 0.057 0.000 2.051 43 E HA -0.160 4.190 4.350 0.000 0.000 0.192 43 E C 2.072 178.812 176.600 0.233 0.000 0.991 43 E CA 1.047 57.593 56.400 0.245 0.000 0.799 43 E CB -0.164 29.700 29.700 0.272 0.000 0.748 43 E HN 0.298 nan 8.360 nan 0.000 0.449 44 A N 1.192 124.027 122.820 0.024 0.000 1.940 44 A HA -0.189 4.132 4.320 0.000 0.000 0.219 44 A C 2.186 179.591 177.584 -0.298 0.000 1.176 44 A CA 1.190 52.968 52.037 -0.432 0.000 0.631 44 A CB -0.617 18.009 19.000 -0.623 0.000 0.814 44 A HN 0.153 nan 8.150 nan 0.000 0.446 45 L N -1.630 119.418 121.223 -0.292 0.000 2.072 45 L HA -0.133 4.207 4.340 0.000 0.000 0.205 45 L C 2.642 179.281 176.870 -0.384 0.000 1.079 45 L CA 1.010 55.644 54.840 -0.343 0.000 0.752 45 L CB -0.670 41.163 42.059 -0.377 0.000 0.906 45 L HN 0.465 nan 8.230 nan 0.000 0.436 46 H N -0.592 118.340 119.070 -0.230 0.000 2.319 46 H HA -0.254 4.301 4.556 -0.001 0.000 0.297 46 H C 2.204 177.113 175.328 -0.699 0.000 1.097 46 H CA 1.942 57.729 56.048 -0.435 0.000 1.285 46 H CB -0.175 29.484 29.762 -0.172 0.000 1.368 46 H HN 0.301 nan 8.280 nan 0.000 0.495 47 Q N 1.045 120.772 119.800 -0.121 0.000 2.096 47 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 47 Q C 2.486 178.423 176.000 -0.105 0.000 0.982 47 Q CA 1.212 57.019 55.803 0.007 0.000 0.850 47 Q CB -0.417 28.454 28.738 0.221 0.000 0.901 47 Q HN 0.441 nan 8.270 nan 0.000 0.422 48 L N -0.329 120.799 121.223 -0.159 0.000 2.093 48 L HA -0.097 4.243 4.340 0.000 0.000 0.208 48 L C 2.442 179.233 176.870 -0.131 0.000 1.085 48 L CA 0.871 55.639 54.840 -0.120 0.000 0.755 48 L CB -0.810 41.165 42.059 -0.139 0.000 0.904 48 L HN 0.296 nan 8.230 nan 0.000 0.435 49 A N -0.145 122.525 122.820 -0.251 0.000 1.908 49 A HA -0.226 4.094 4.320 0.000 0.000 0.218 49 A C 2.070 179.583 177.584 -0.118 0.000 1.181 49 A CA 1.564 53.469 52.037 -0.220 0.000 0.627 49 A CB -0.864 17.955 19.000 -0.301 0.000 0.818 49 A HN 0.408 nan 8.150 nan 0.000 0.445 50 Y N 0.313 120.644 120.300 0.052 0.000 2.092 50 Y HA -0.176 4.374 4.550 -0.000 0.000 0.282 50 Y C 3.034 178.959 175.900 0.041 0.000 1.126 50 Y CA 1.326 59.450 58.100 0.039 0.000 1.111 50 Y CB -1.081 37.395 38.460 0.028 0.000 0.987 50 Y HN 0.254 nan 8.280 nan 0.000 0.489 51 T N -0.274 114.384 114.554 0.173 0.000 2.778 51 T HA -0.226 4.124 4.350 0.000 0.000 0.269 51 T C 2.115 176.943 174.700 0.214 0.000 1.050 51 T CA 1.294 63.485 62.100 0.152 0.000 1.137 51 T CB -1.022 67.944 68.868 0.164 0.000 0.860 51 T HN 0.657 nan 8.240 nan 0.000 0.468 52 G N 1.266 110.155 108.800 0.150 0.000 2.422 52 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 52 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 52 G C 1.699 176.699 174.900 0.167 0.000 1.146 52 G CA 0.720 45.912 45.100 0.153 0.000 0.769 52 G HN 0.331 nan 8.290 nan 0.000 0.547 53 R N 0.922 121.498 120.500 0.127 0.000 2.075 53 R HA 0.020 4.360 4.340 0.000 0.000 0.232 53 R C 2.458 178.815 176.300 0.095 0.000 1.126 53 R CA 1.654 57.820 56.100 0.109 0.000 0.963 53 R CB -0.649 29.715 30.300 0.108 0.000 0.858 53 R HN 0.514 nan 8.270 nan 0.000 0.435 54 E N -1.097 119.142 120.200 0.065 0.000 2.070 54 E HA -0.268 4.083 4.350 0.000 0.000 0.197 54 E C 1.928 178.504 176.600 -0.040 0.000 1.004 54 E CA 1.832 58.217 56.400 -0.025 0.000 0.805 54 E CB -0.332 29.305 29.700 -0.104 0.000 0.744 54 E HN 0.435 nan 8.360 nan 0.000 0.451 55 Y N 1.137 121.457 120.300 0.033 0.000 2.181 55 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 55 Y C 2.316 178.336 175.900 0.201 0.000 1.146 55 Y CA 1.114 59.254 58.100 0.067 0.000 1.164 55 Y CB -0.156 38.266 38.460 -0.063 0.000 0.982 55 Y HN 0.034 nan 8.280 nan 0.000 0.515 56 N N 0.261 119.129 118.700 0.279 0.000 2.137 56 N HA -0.228 4.513 4.740 0.000 0.000 0.190 56 N C 1.533 177.128 175.510 0.142 0.000 1.017 56 N CA 1.443 54.611 53.050 0.198 0.000 0.859 56 N CB -0.672 37.889 38.487 0.124 0.000 1.002 56 N HN 0.524 nan 8.380 nan 0.000 0.428 57 N N 0.115 118.879 118.700 0.107 0.000 2.062 57 N HA -0.089 4.651 4.740 0.000 0.000 0.191 57 N C 1.500 177.053 175.510 0.072 0.000 1.042 57 N CA 0.644 53.731 53.050 0.063 0.000 0.845 57 N CB 0.080 38.585 38.487 0.030 0.000 1.024 57 N HN -0.026 nan 8.380 nan 0.000 0.424 58 I N 1.894 122.521 120.570 0.095 0.000 2.248 58 I HA -0.294 3.877 4.170 0.000 0.000 0.248 58 I C 2.544 178.726 176.117 0.108 0.000 1.107 58 I CA 1.354 62.717 61.300 0.106 0.000 1.373 58 I CB -1.553 36.545 38.000 0.163 0.000 1.055 58 I HN 0.483 nan 8.210 nan 0.000 0.418 59 Q N 0.222 120.107 119.800 0.141 0.000 2.167 59 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 59 Q C 1.948 177.913 176.000 -0.059 0.000 0.970 59 Q CA 1.785 57.533 55.803 -0.092 0.000 0.855 59 Q CB -0.129 28.515 28.738 -0.156 0.000 0.911 59 Q HN 0.501 nan 8.270 nan 0.000 0.438 60 D N -0.174 120.227 120.400 0.002 0.000 2.194 60 D HA -0.139 4.501 4.640 0.000 0.000 0.204 60 D C 1.683 177.984 176.300 0.002 0.000 0.964 60 D CA 0.763 54.761 54.000 -0.003 0.000 0.846 60 D CB 0.140 40.946 40.800 0.011 0.000 0.962 60 D HN 0.388 nan 8.370 nan 0.000 0.490 61 Q N 0.222 120.033 119.800 0.018 0.000 2.030 61 Q HA -0.131 4.210 4.340 0.000 0.000 0.204 61 Q C 2.559 178.588 176.000 0.047 0.000 0.986 61 Q CA 1.310 57.132 55.803 0.031 0.000 0.843 61 Q CB -0.024 28.740 28.738 0.043 0.000 0.904 61 Q HN 0.359 nan 8.270 nan 0.000 0.420 62 I N 0.787 121.385 120.570 0.046 0.000 2.248 62 I HA -0.326 3.844 4.170 0.000 0.000 0.248 62 I C 1.929 178.058 176.117 0.020 0.000 1.107 62 I CA 1.445 62.789 61.300 0.074 0.000 1.373 62 I CB -0.175 37.821 38.000 -0.007 0.000 1.055 62 I HN 0.275 nan 8.210 nan 0.000 0.418 63 E N -0.450 119.739 120.200 -0.018 0.000 2.170 63 E HA -0.092 4.258 4.350 0.000 0.000 0.191 63 E C 2.114 178.696 176.600 -0.030 0.000 0.981 63 E CA 1.226 57.608 56.400 -0.030 0.000 0.830 63 E CB -0.047 29.632 29.700 -0.035 0.000 0.775 63 E HN 0.435 nan 8.360 nan 0.000 0.470 64 T N 2.180 116.719 114.554 -0.025 0.000 2.674 64 T HA -0.129 4.222 4.350 0.000 0.000 0.265 64 T C 1.920 176.587 174.700 -0.056 0.000 1.039 64 T CA 0.861 62.940 62.100 -0.035 0.000 1.150 64 T CB -0.089 68.765 68.868 -0.023 0.000 0.864 64 T HN 0.070 nan 8.240 nan 0.000 0.427 65 I N 1.537 122.073 120.570 -0.056 0.000 2.264 65 I HA -0.132 4.039 4.170 0.000 0.000 0.248 65 I C 2.637 178.640 176.117 -0.191 0.000 1.111 65 I CA 1.203 62.425 61.300 -0.131 0.000 1.382 65 I CB -1.403 36.507 38.000 -0.150 0.000 1.060 65 I HN 0.195 nan 8.210 nan 0.000 0.418 66 S N 0.491 116.106 115.700 -0.143 0.000 2.370 66 S HA -0.241 4.229 4.470 0.000 0.000 0.226 66 S C 1.730 176.284 174.600 -0.078 0.000 1.033 66 S CA 1.900 60.019 58.200 -0.135 0.000 1.011 66 S CB -0.291 62.867 63.200 -0.070 0.000 0.852 66 S HN 0.493 nan 8.310 nan 0.000 0.457 67 D N 0.954 121.331 120.400 -0.039 0.000 2.123 67 D HA -0.007 4.633 4.640 0.000 0.000 0.200 67 D C 1.882 178.205 176.300 0.040 0.000 0.976 67 D CA 0.804 54.822 54.000 0.030 0.000 0.831 67 D CB -0.187 40.599 40.800 -0.024 0.000 0.974 67 D HN 0.283 nan 8.370 nan 0.000 0.469 68 L N -0.020 121.170 121.223 -0.055 0.000 2.012 68 L HA -0.165 4.175 4.340 0.000 0.000 0.210 68 L C 2.676 179.493 176.870 -0.089 0.000 1.073 68 L CA 0.779 55.580 54.840 -0.066 0.000 0.748 68 L CB -0.557 41.443 42.059 -0.098 0.000 0.891 68 L HN 0.167 nan 8.230 nan 0.000 0.431 69 L N -0.235 120.863 121.223 -0.208 0.000 2.012 69 L HA -0.192 4.148 4.340 0.000 0.000 0.210 69 L C 2.680 179.473 176.870 -0.128 0.000 1.073 69 L CA 1.587 56.210 54.840 -0.362 0.000 0.748 69 L CB -1.187 40.450 42.059 -0.704 0.000 0.891 69 L HN 0.378 nan 8.230 nan 0.000 0.431 70 G N -1.583 107.199 108.800 -0.031 0.000 2.475 70 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 70 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 70 G C 0.919 175.801 174.900 -0.030 0.000 1.125 70 G CA 0.883 46.017 45.100 0.058 0.000 0.755 70 G HN 0.484 nan 8.290 nan 0.000 0.565 71 H N -0.404 118.616 119.070 -0.083 0.000 2.594 71 H HA 0.301 4.857 4.556 0.000 0.000 0.279 71 H C 1.226 176.241 175.328 -0.522 0.000 1.042 71 H CA -0.194 55.746 56.048 -0.180 0.000 1.177 71 H CB 0.346 30.123 29.762 0.024 0.000 1.524 71 H HN 0.328 nan 8.280 nan 0.000 0.537 72 S N -0.249 115.299 115.700 -0.254 0.000 2.560 72 S HA -0.080 4.390 4.470 0.000 0.000 0.284 72 S C 1.504 175.845 174.600 -0.431 0.000 1.327 72 S CA -0.410 57.674 58.200 -0.193 0.000 1.055 72 S CB 1.594 64.843 63.200 0.081 0.000 0.868 72 S HN 0.380 nan 8.310 nan 0.000 0.506 73 Q N 2.783 122.435 119.800 -0.247 0.000 2.002 73 Q HA -0.155 4.186 4.340 0.000 0.000 0.204 73 Q C 2.440 178.374 176.000 -0.110 0.000 0.988 73 Q CA 2.695 58.402 55.803 -0.161 0.000 0.843 73 Q CB -0.665 28.069 28.738 -0.007 0.000 0.908 73 Q HN 1.065 nan 8.270 nan 0.000 0.420 74 S N 0.102 115.759 115.700 -0.072 0.000 2.400 74 S HA -0.259 4.211 4.470 0.000 0.000 0.234 74 S C 1.812 176.346 174.600 -0.110 0.000 1.049 74 S CA 1.495 59.649 58.200 -0.077 0.000 1.039 74 S CB -0.737 62.398 63.200 -0.109 0.000 0.856 74 S HN 0.394 nan 8.310 nan 0.000 0.465 75 L N 0.665 121.790 121.223 -0.164 0.000 2.027 75 L HA 0.018 4.358 4.340 0.000 0.000 0.206 75 L C 2.307 179.171 176.870 -0.011 0.000 1.074 75 L CA 1.655 56.382 54.840 -0.188 0.000 0.745 75 L CB -1.165 40.799 42.059 -0.158 0.000 0.898 75 L HN 0.224 nan 8.230 nan 0.000 0.433 76 Y N 0.631 120.915 120.300 -0.026 0.000 2.053 76 Y HA -0.288 4.262 4.550 0.000 0.000 0.277 76 Y C 2.512 178.396 175.900 -0.027 0.000 1.159 76 Y CA 1.487 59.571 58.100 -0.027 0.000 1.125 76 Y CB -1.543 36.911 38.460 -0.010 0.000 0.969 76 Y HN 0.316 nan 8.280 nan 0.000 0.492 77 D N -1.469 119.025 120.400 0.156 0.000 2.158 77 D HA -0.234 4.406 4.640 0.000 0.000 0.197 77 D C 2.028 178.355 176.300 0.045 0.000 0.995 77 D CA 1.622 55.670 54.000 0.079 0.000 0.846 77 D CB -0.830 40.005 40.800 0.057 0.000 0.941 77 D HN 0.473 nan 8.370 nan 0.000 0.456 78 Y N 1.026 121.280 120.300 -0.077 0.000 2.220 78 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 78 Y C 1.952 177.800 175.900 -0.088 0.000 1.129 78 Y CA 1.035 59.067 58.100 -0.113 0.000 1.161 78 Y CB -0.334 38.001 38.460 -0.208 0.000 0.997 78 Y HN -0.078 nan 8.280 nan 0.000 0.522 79 L N 0.833 121.992 121.223 -0.106 0.000 2.043 79 L HA -0.285 4.056 4.340 0.000 0.000 0.212 79 L C 2.791 179.564 176.870 -0.162 0.000 1.075 79 L CA 2.288 57.045 54.840 -0.138 0.000 0.752 79 L CB -0.569 41.502 42.059 0.019 0.000 0.891 79 L HN 0.366 nan 8.230 nan 0.000 0.432 80 R N 0.286 120.721 120.500 -0.109 0.000 2.090 80 R HA -0.013 4.328 4.340 0.000 0.000 0.219 80 R C 0.891 177.119 176.300 -0.121 0.000 1.100 80 R CA 0.680 56.725 56.100 -0.092 0.000 0.991 80 R CB -0.023 30.246 30.300 -0.052 0.000 0.893 80 R HN 0.201 nan 8.270 nan 0.000 0.443 81 E N 2.526 122.643 120.200 -0.137 0.000 2.593 81 E HA 0.266 4.616 4.350 0.000 0.000 0.232 81 E C -2.297 174.188 176.600 -0.192 0.000 1.026 81 E CA -2.727 53.597 56.400 -0.127 0.000 0.772 81 E CB 1.657 31.319 29.700 -0.063 0.000 1.310 81 E HN 0.161 nan 8.360 nan 0.000 0.413 82 P HA 0.031 nan 4.420 nan 0.000 0.220 82 P C -0.103 177.135 177.300 -0.104 0.000 1.806 82 P CA -0.012 62.812 63.100 -0.461 0.000 0.976 82 P CB 0.026 31.384 31.700 -0.569 0.000 1.952 83 S N 1.701 117.392 115.700 -0.015 0.000 2.549 83 S HA 0.183 4.653 4.470 0.000 0.000 0.260 83 S C 1.287 175.931 174.600 0.072 0.000 1.217 83 S CA -0.132 58.081 58.200 0.022 0.000 1.001 83 S CB 0.361 63.567 63.200 0.010 0.000 1.059 83 S HN 0.249 nan 8.310 nan 0.000 0.537 84 K N -1.065 119.361 120.400 0.044 0.000 2.354 84 K HA 0.527 4.847 4.320 0.000 0.000 0.194 84 K C 1.540 178.152 176.600 0.020 0.000 1.038 84 K CA 0.442 56.751 56.287 0.037 0.000 1.052 84 K CB -0.144 32.368 32.500 0.020 0.000 0.861 84 K HN 0.469 nan 8.250 nan 0.000 0.535 85 A N 1.284 124.117 122.820 0.020 0.000 1.975 85 A HA 0.018 4.338 4.320 0.000 0.000 0.215 85 A C 1.674 179.265 177.584 0.012 0.000 1.170 85 A CA 0.954 52.996 52.037 0.009 0.000 0.656 85 A CB -0.414 18.590 19.000 0.007 0.000 0.821 85 A HN 0.257 nan 8.150 nan 0.000 0.449 86 N N -0.227 118.497 118.700 0.040 0.000 2.250 86 N HA -0.050 4.690 4.740 0.000 0.000 0.181 86 N C 1.559 177.095 175.510 0.043 0.000 1.017 86 N CA 0.823 53.909 53.050 0.060 0.000 0.866 86 N CB -0.418 38.125 38.487 0.093 0.000 0.985 86 N HN 0.336 nan 8.380 nan 0.000 0.429 87 L N 1.566 122.826 121.223 0.062 0.000 1.933 87 L HA -0.170 4.171 4.340 0.000 0.000 0.220 87 L C 2.025 178.792 176.870 -0.172 0.000 1.078 87 L CA 1.876 56.623 54.840 -0.156 0.000 0.773 87 L CB -1.457 40.547 42.059 -0.092 0.000 0.890 87 L HN 0.118 nan 8.230 nan 0.000 0.434 88 T N 0.057 114.555 114.554 -0.092 0.000 2.701 88 T HA -0.298 4.052 4.350 0.000 0.000 0.265 88 T C 1.850 176.498 174.700 -0.087 0.000 1.032 88 T CA 2.398 64.452 62.100 -0.077 0.000 1.158 88 T CB -0.524 68.321 68.868 -0.038 0.000 0.854 88 T HN 0.349 nan 8.240 nan 0.000 0.463 89 I N 0.068 120.588 120.570 -0.082 0.000 2.163 89 I HA -0.107 4.063 4.170 0.000 0.000 0.240 89 I C 2.235 178.276 176.117 -0.126 0.000 1.081 89 I CA 0.623 61.879 61.300 -0.074 0.000 1.353 89 I CB -0.523 37.449 38.000 -0.048 0.000 1.054 89 I HN 0.161 nan 8.210 nan 0.000 0.407 90 L N 1.252 122.341 121.223 -0.223 0.000 1.941 90 L HA -0.300 4.040 4.340 0.000 0.000 0.224 90 L C 2.396 179.011 176.870 -0.425 0.000 1.081 90 L CA 2.023 56.607 54.840 -0.426 0.000 0.784 90 L CB -1.119 40.551 42.059 -0.648 0.000 0.894 90 L HN 0.298 nan 8.230 nan 0.000 0.436 91 E N -0.496 119.479 120.200 -0.375 0.000 2.132 91 E HA -0.351 3.999 4.350 0.000 0.000 0.218 91 E C 1.962 178.529 176.600 -0.054 0.000 1.058 91 E CA 1.976 58.262 56.400 -0.190 0.000 0.882 91 E CB -0.418 29.194 29.700 -0.147 0.000 0.774 91 E HN 0.572 nan 8.360 nan 0.000 0.467 92 N N -0.131 118.538 118.700 -0.051 0.000 2.061 92 N HA -0.176 4.564 4.740 0.000 0.000 0.193 92 N C 1.711 177.242 175.510 0.035 0.000 1.030 92 N CA 1.358 54.407 53.050 -0.002 0.000 0.856 92 N CB -0.157 38.324 38.487 -0.009 0.000 1.023 92 N HN 0.130 nan 8.380 nan 0.000 0.424 93 M N -0.913 118.707 119.600 0.033 0.000 2.059 93 M HA -0.161 4.319 4.480 0.000 0.000 0.259 93 M C 1.739 178.174 176.300 0.225 0.000 1.072 93 M CA 1.250 56.616 55.300 0.109 0.000 1.117 93 M CB -1.221 31.450 32.600 0.118 0.000 1.320 93 M HN 0.275 nan 8.290 nan 0.000 0.408 94 W N 0.735 121.989 121.300 -0.077 0.000 2.363 94 W HA -0.076 4.584 4.660 0.001 0.000 0.296 94 W C 2.766 179.246 176.519 -0.064 0.000 1.212 94 W CA 1.052 58.347 57.345 -0.083 0.000 1.260 94 W CB -1.597 27.812 29.460 -0.085 0.000 1.131 94 W HN 0.246 nan 8.180 nan 0.000 0.530 95 S N -0.058 115.756 115.700 0.190 0.000 2.383 95 S HA -0.169 4.301 4.470 0.000 0.000 0.229 95 S C 1.920 176.559 174.600 0.066 0.000 1.030 95 S CA 1.786 60.056 58.200 0.115 0.000 1.002 95 S CB -0.467 62.788 63.200 0.092 0.000 0.829 95 S HN 0.197 nan 8.310 nan 0.000 0.467 96 S N 0.756 116.489 115.700 0.054 0.000 2.428 96 S HA 0.014 4.485 4.470 0.000 0.000 0.230 96 S C 1.881 176.468 174.600 -0.022 0.000 1.014 96 S CA 0.533 58.746 58.200 0.020 0.000 0.957 96 S CB -0.200 63.015 63.200 0.024 0.000 0.784 96 S HN 0.308 nan 8.310 nan 0.000 0.499 97 V N 1.995 121.887 119.914 -0.037 0.000 2.323 97 V HA -0.121 3.999 4.120 0.000 0.000 0.244 97 V C 2.710 178.718 176.094 -0.143 0.000 1.041 97 V CA 1.572 63.808 62.300 -0.106 0.000 1.025 97 V CB -1.175 30.538 31.823 -0.184 0.000 0.656 97 V HN 0.524 nan 8.190 nan 0.000 0.451 98 A N 0.976 123.716 122.820 -0.134 0.000 1.859 98 A HA -0.307 4.014 4.320 0.000 0.000 0.217 98 A C 2.367 179.639 177.584 -0.520 0.000 1.198 98 A CA 2.424 54.339 52.037 -0.202 0.000 0.629 98 A CB -0.713 18.260 19.000 -0.045 0.000 0.830 98 A HN 0.581 nan 8.150 nan 0.000 0.446 99 R N -0.376 119.912 120.500 -0.353 0.000 2.241 99 R HA -0.127 4.214 4.340 0.000 0.000 0.224 99 R C 1.747 177.908 176.300 -0.231 0.000 1.101 99 R CA 1.721 57.630 56.100 -0.318 0.000 0.995 99 R CB -0.371 29.967 30.300 0.064 0.000 0.870 99 R HN 0.647 nan 8.270 nan 0.000 0.463 100 N N -0.536 118.057 118.700 -0.177 0.000 2.432 100 N HA -0.053 4.687 4.740 0.000 0.000 0.174 100 N C 0.998 176.458 175.510 -0.084 0.000 1.037 100 N CA 0.430 53.427 53.050 -0.089 0.000 0.892 100 N CB 0.370 38.826 38.487 -0.051 0.000 1.049 100 N HN 0.269 nan 8.380 nan 0.000 0.442 101 Q N 0.837 120.577 119.800 -0.099 0.000 2.376 101 Q HA 0.116 4.456 4.340 0.000 0.000 0.206 101 Q C 0.442 176.386 176.000 -0.095 0.000 0.921 101 Q CA 0.282 56.080 55.803 -0.010 0.000 0.911 101 Q CB 0.440 29.292 28.738 0.190 0.000 1.032 101 Q HN 0.300 nan 8.270 nan 0.000 0.510 102 K N -0.735 119.475 120.400 -0.316 0.000 3.571 102 K HA -0.221 4.099 4.320 0.000 0.000 0.275 102 K C 0.969 177.332 176.600 -0.396 0.000 1.034 102 K CA 1.414 57.449 56.287 -0.420 0.000 1.116 102 K CB -1.620 30.738 32.500 -0.236 0.000 1.386 102 K HN 0.264 nan 8.250 nan 0.000 0.466 103 L N -2.276 118.768 121.223 -0.297 0.000 2.728 103 L HA 0.326 4.667 4.340 0.000 0.000 0.238 103 L C -0.167 176.426 176.870 -0.461 0.000 1.143 103 L CA -0.086 54.568 54.840 -0.311 0.000 0.937 103 L CB 0.185 42.158 42.059 -0.142 0.000 1.225 103 L HN 0.032 nan 8.230 nan 0.000 0.507 104 Y N -0.019 120.266 120.300 -0.024 0.000 2.417 104 Y HA 0.417 4.967 4.550 0.001 0.000 0.336 104 Y C 1.276 177.251 175.900 0.126 0.000 0.961 104 Y CA -0.698 57.420 58.100 0.031 0.000 1.215 104 Y CB 1.178 39.620 38.460 -0.029 0.000 1.120 104 Y HN -0.023 nan 8.280 nan 0.000 0.499 105 K N 1.556 122.100 120.400 0.240 0.000 2.160 105 K HA -0.197 4.123 4.320 0.000 0.000 0.206 105 K C 0.284 177.012 176.600 0.212 0.000 1.047 105 K CA 1.526 57.949 56.287 0.228 0.000 0.930 105 K CB 0.190 32.787 32.500 0.161 0.000 0.720 105 K HN 0.680 nan 8.250 nan 0.000 0.450 106 Q N -0.289 119.633 119.800 0.204 0.000 2.403 106 Q HA 0.387 4.727 4.340 0.000 0.000 0.267 106 Q C -1.895 174.193 176.000 0.147 0.000 0.991 106 Q CA -0.397 55.504 55.803 0.164 0.000 0.906 106 Q CB 1.674 30.486 28.738 0.124 0.000 1.422 106 Q HN 0.009 nan 8.270 nan 0.000 0.400 107 I N 2.656 123.311 120.570 0.141 0.000 2.498 107 I HA 0.619 4.789 4.170 0.000 0.000 0.290 107 I C -0.704 175.558 176.117 0.242 0.000 1.032 107 I CA -0.745 60.626 61.300 0.118 0.000 1.073 107 I CB 2.086 40.104 38.000 0.029 0.000 1.251 107 I HN 0.459 nan 8.210 nan 0.000 0.426 108 R N 4.615 125.271 120.500 0.260 0.000 2.604 108 R HA 0.442 4.782 4.340 0.000 0.000 0.281 108 R C -1.726 174.844 176.300 0.450 0.000 1.020 108 R CA -0.781 55.515 56.100 0.326 0.000 0.899 108 R CB 3.037 33.451 30.300 0.189 0.000 1.205 108 R HN 0.453 nan 8.270 nan 0.000 0.450 109 F N 4.173 124.307 119.950 0.307 0.000 2.411 109 F HA 0.443 4.970 4.527 0.000 0.000 0.352 109 F C -1.329 174.581 175.800 0.185 0.000 1.123 109 F CA -0.830 57.329 58.000 0.266 0.000 1.044 109 F CB 0.722 39.827 39.000 0.176 0.000 1.135 109 F HN 0.218 nan 8.300 nan 0.000 0.461 110 L N 5.029 126.021 121.223 -0.385 0.000 2.331 110 L HA 0.379 4.719 4.340 0.000 0.000 0.275 110 L C -0.223 176.274 176.870 -0.622 0.000 1.022 110 L CA -0.802 53.852 54.840 -0.310 0.000 0.812 110 L CB 1.192 43.183 42.059 -0.113 0.000 1.257 110 L HN 0.639 nan 8.230 nan 0.000 0.435 111 D N -1.308 118.942 120.400 -0.248 0.000 2.414 111 D HA 0.127 4.767 4.640 0.000 0.000 0.251 111 D C 1.126 177.522 176.300 0.159 0.000 1.252 111 D CA 0.116 54.093 54.000 -0.037 0.000 0.999 111 D CB 0.086 40.958 40.800 0.121 0.000 1.093 111 D HN 0.702 nan 8.370 nan 0.000 0.515 112 T N -3.437 111.263 114.554 0.244 0.000 2.929 112 T HA -0.172 4.178 4.350 0.000 0.000 0.271 112 T C 1.571 176.451 174.700 0.300 0.000 1.085 112 T CA 1.091 63.412 62.100 0.369 0.000 1.125 112 T CB -0.673 68.338 68.868 0.237 0.000 0.874 112 T HN 0.469 nan 8.240 nan 0.000 0.494 113 S N 0.573 116.374 115.700 0.169 0.000 2.634 113 S HA 0.441 4.912 4.470 0.000 0.000 0.221 113 S C 1.689 176.231 174.600 -0.097 0.000 0.952 113 S CA 0.172 58.426 58.200 0.091 0.000 0.930 113 S CB -0.881 62.337 63.200 0.030 0.000 0.780 113 S HN 1.146 nan 8.310 nan 0.000 0.498 114 G N 0.711 109.415 108.800 -0.160 0.000 2.179 114 G HA2 -0.231 3.730 3.960 0.000 0.000 0.257 114 G HA3 -0.231 3.730 3.960 0.000 0.000 0.257 114 G C 0.027 174.618 174.900 -0.515 0.000 1.010 114 G CA 0.347 44.935 45.100 -0.854 0.000 0.736 114 G HN 0.634 nan 8.290 nan 0.000 0.513 115 T N 1.152 115.565 114.554 -0.234 0.000 2.744 115 T HA 0.437 4.787 4.350 0.000 0.000 0.291 115 T C 0.331 174.986 174.700 -0.076 0.000 0.957 115 T CA -0.437 61.577 62.100 -0.143 0.000 1.002 115 T CB 1.222 70.051 68.868 -0.064 0.000 0.919 115 T HN 0.401 nan 8.240 nan 0.000 0.468 116 E N 2.883 123.045 120.200 -0.064 0.000 2.493 116 E HA -0.001 4.350 4.350 0.000 0.000 0.255 116 E C 0.702 177.334 176.600 0.054 0.000 0.999 116 E CA -0.086 56.316 56.400 0.002 0.000 0.934 116 E CB 0.583 30.288 29.700 0.009 0.000 0.940 116 E HN 0.347 nan 8.360 nan 0.000 0.473 117 K N 1.482 121.961 120.400 0.132 0.000 2.335 117 K HA 0.156 4.476 4.320 0.000 0.000 0.195 117 K C 0.127 176.739 176.600 0.020 0.000 1.058 117 K CA 0.343 56.718 56.287 0.146 0.000 0.988 117 K CB 0.951 33.656 32.500 0.341 0.000 0.880 117 K HN 0.217 nan 8.250 nan 0.000 0.513 118 V N 1.403 121.340 119.914 0.039 0.000 2.760 118 V HA 0.459 4.579 4.120 0.000 0.000 0.309 118 V C -0.764 175.371 176.094 0.068 0.000 1.077 118 V CA -1.041 61.221 62.300 -0.063 0.000 0.910 118 V CB 2.691 34.339 31.823 -0.291 0.000 1.008 118 V HN 0.118 nan 8.190 nan 0.000 0.424 119 R N 4.462 124.998 120.500 0.059 0.000 2.695 119 R HA 0.458 4.798 4.340 0.000 0.000 0.288 119 R C -2.120 174.240 176.300 0.100 0.000 1.344 119 R CA -0.473 55.688 56.100 0.103 0.000 1.005 119 R CB 0.949 31.292 30.300 0.072 0.000 1.233 119 R HN 0.594 nan 8.270 nan 0.000 0.442 120 I N 3.847 124.506 120.570 0.149 0.000 2.359 120 I HA 0.406 4.577 4.170 0.000 0.000 0.294 120 I C 0.006 176.211 176.117 0.147 0.000 0.987 120 I CA -0.640 60.748 61.300 0.147 0.000 1.225 120 I CB 1.660 39.779 38.000 0.199 0.000 1.366 120 I HN 0.495 nan 8.210 nan 0.000 0.466 121 K N 5.317 125.799 120.400 0.136 0.000 2.259 121 K HA 0.516 4.836 4.320 0.000 0.000 0.249 121 K C -1.453 175.268 176.600 0.202 0.000 0.942 121 K CA -0.742 55.634 56.287 0.148 0.000 0.816 121 K CB 2.798 35.356 32.500 0.096 0.000 1.155 121 K HN 0.417 nan 8.250 nan 0.000 0.428 122 Y N 1.020 121.362 120.300 0.070 0.000 2.512 122 Y HA 0.336 4.886 4.550 0.000 0.000 0.348 122 Y C -1.557 174.378 175.900 0.058 0.000 0.990 122 Y CA -1.006 57.132 58.100 0.063 0.000 1.033 122 Y CB 1.937 40.442 38.460 0.076 0.000 1.259 122 Y HN 0.544 nan 8.280 nan 0.000 0.461 123 D N 5.316 125.162 120.400 -0.924 0.000 2.346 123 D HA 0.061 4.701 4.640 0.000 0.000 0.255 123 D C 0.017 175.840 176.300 -0.796 0.000 1.276 123 D CA -0.476 53.166 54.000 -0.596 0.000 0.941 123 D CB 0.095 40.703 40.800 -0.319 0.000 1.199 123 D HN 0.529 nan 8.370 nan 0.000 0.537 124 F N 3.065 122.610 119.950 -0.675 0.000 2.583 124 F HA 0.119 4.646 4.527 0.000 0.000 0.297 124 F C 1.406 177.092 175.800 -0.189 0.000 1.131 124 F CA 0.547 58.300 58.000 -0.411 0.000 1.467 124 F CB 0.054 38.941 39.000 -0.188 0.000 1.097 124 F HN 0.101 nan 8.300 nan 0.000 0.586 125 K N 0.448 120.269 120.400 -0.964 0.000 2.057 125 K HA -0.092 4.228 4.320 0.000 0.000 0.206 125 K C 2.203 178.584 176.600 -0.364 0.000 1.050 125 K CA 1.982 57.821 56.287 -0.746 0.000 0.935 125 K CB -0.279 31.900 32.500 -0.535 0.000 0.715 125 K HN 0.533 nan 8.250 nan 0.000 0.439 126 T N -4.030 110.342 114.554 -0.303 0.000 3.023 126 T HA 0.106 4.457 4.350 0.000 0.000 0.249 126 T C 0.720 175.337 174.700 -0.139 0.000 1.050 126 T CA 0.269 62.262 62.100 -0.178 0.000 1.088 126 T CB 0.304 69.080 68.868 -0.153 0.000 0.946 126 T HN 0.007 nan 8.240 nan 0.000 0.480 127 S N 0.611 116.169 115.700 -0.238 0.000 3.696 127 S HA -0.090 4.381 4.470 0.000 0.000 0.302 127 S C -0.310 174.309 174.600 0.031 0.000 1.182 127 S CA 0.448 58.583 58.200 -0.109 0.000 0.857 127 S CB -2.335 60.933 63.200 0.112 0.000 0.960 127 S HN 0.793 nan 8.310 nan 0.000 0.559 128 I N -0.151 120.361 120.570 -0.098 0.000 2.412 128 I HA 0.889 5.059 4.170 0.000 0.000 0.296 128 I C 0.192 176.376 176.117 0.111 0.000 0.987 128 I CA -0.977 60.348 61.300 0.041 0.000 1.180 128 I CB 1.462 39.463 38.000 0.003 0.000 1.340 128 I HN 0.205 nan 8.210 nan 0.000 0.455 129 A N 3.646 126.618 122.820 0.253 0.000 2.340 129 A HA 1.012 5.332 4.320 0.000 0.000 0.331 129 A C 0.026 177.695 177.584 0.141 0.000 1.140 129 A CA -0.167 52.035 52.037 0.275 0.000 0.801 129 A CB 1.107 20.283 19.000 0.292 0.000 1.234 129 A HN 1.179 nan 8.150 nan 0.000 0.469 130 G N 0.729 109.598 108.800 0.115 0.000 2.547 130 G HA2 0.598 4.559 3.960 0.000 0.000 0.291 130 G HA3 0.598 4.559 3.960 0.000 0.000 0.291 130 G C -3.552 171.387 174.900 0.066 0.000 1.471 130 G CA -0.898 44.246 45.100 0.074 0.000 0.798 130 G HN 0.503 nan 8.290 nan 0.000 0.504 131 P HA 0.327 nan 4.420 nan 0.000 0.269 131 P C 0.140 177.456 177.300 0.028 0.000 1.209 131 P CA -0.116 63.001 63.100 0.028 0.000 0.776 131 P CB 1.366 33.064 31.700 -0.002 0.000 0.876 132 S N 1.493 117.210 115.700 0.030 0.000 2.646 132 S HA 0.291 4.761 4.470 0.000 0.000 0.276 132 S C 0.955 175.562 174.600 0.012 0.000 1.222 132 S CA -0.560 57.654 58.200 0.024 0.000 1.014 132 S CB 0.042 63.262 63.200 0.033 0.000 0.991 132 S HN 0.309 nan 8.310 nan 0.000 0.533 133 L N 1.956 123.185 121.223 0.010 0.000 2.477 133 L HA 0.324 4.664 4.340 0.000 0.000 0.220 133 L C -0.348 176.526 176.870 0.007 0.000 1.106 133 L CA 0.021 54.864 54.840 0.005 0.000 0.851 133 L CB -0.063 41.999 42.059 0.004 0.000 0.994 133 L HN 0.527 nan 8.230 nan 0.000 0.462 134 I N 1.609 122.185 120.570 0.010 0.000 2.347 134 I HA 0.110 4.280 4.170 0.000 0.000 0.294 134 I C -0.158 175.966 176.117 0.011 0.000 1.090 134 I CA 0.279 61.584 61.300 0.009 0.000 1.314 134 I CB -0.028 37.979 38.000 0.012 0.000 1.423 134 I HN -0.060 nan 8.210 nan 0.000 0.503 135 L N 7.317 128.544 121.223 0.006 0.000 2.334 135 L HA 0.698 5.038 4.340 0.000 0.000 0.276 135 L C 0.037 176.903 176.870 -0.008 0.000 1.014 135 L CA -0.889 53.954 54.840 0.005 0.000 0.815 135 L CB 1.457 43.522 42.059 0.010 0.000 1.268 135 L HN 0.527 nan 8.230 nan 0.000 0.428 136 R N 0.452 120.941 120.500 -0.019 0.000 2.744 136 R HA 0.314 4.654 4.340 0.000 0.000 0.279 136 R C -1.116 175.136 176.300 -0.080 0.000 0.977 136 R CA -0.897 55.179 56.100 -0.041 0.000 0.906 136 R CB 2.197 32.477 30.300 -0.033 0.000 1.197 136 R HN 0.540 nan 8.270 nan 0.000 0.463 137 D N 1.357 121.697 120.400 -0.099 0.000 2.372 137 D HA 0.058 4.698 4.640 0.000 0.000 0.243 137 D C -0.157 176.022 176.300 -0.202 0.000 1.121 137 D CA 0.315 54.218 54.000 -0.162 0.000 0.898 137 D CB 0.867 41.583 40.800 -0.139 0.000 1.202 137 D HN 0.383 nan 8.370 nan 0.000 0.428 138 K N 1.080 121.280 120.400 -0.334 0.000 2.603 138 K HA 0.025 4.345 4.320 0.000 0.000 0.202 138 K C 1.372 177.618 176.600 -0.590 0.000 1.279 138 K CA -0.003 56.057 56.287 -0.378 0.000 1.056 138 K CB 0.375 32.686 32.500 -0.315 0.000 1.062 138 K HN 0.373 nan 8.250 nan 0.000 0.606 139 S N 0.611 115.900 115.700 -0.684 0.000 2.488 139 S HA -0.135 4.335 4.470 0.000 0.000 0.246 139 S C 1.970 176.405 174.600 -0.275 0.000 0.992 139 S CA 1.086 58.868 58.200 -0.696 0.000 0.963 139 S CB -0.270 62.665 63.200 -0.442 0.000 0.754 139 S HN 0.307 nan 8.310 nan 0.000 0.519 140 A N 2.467 125.133 122.820 -0.256 0.000 1.872 140 A HA 0.057 4.377 4.320 0.000 0.000 0.214 140 A C 1.389 178.864 177.584 -0.182 0.000 1.187 140 A CA 0.341 52.280 52.037 -0.163 0.000 0.614 140 A CB -0.276 18.644 19.000 -0.134 0.000 0.826 140 A HN 0.383 nan 8.150 nan 0.000 0.442 141 R N 0.706 121.025 120.500 -0.302 0.000 2.679 141 R HA 0.064 4.404 4.340 0.000 0.000 0.268 141 R C 0.686 176.730 176.300 -0.427 0.000 1.044 141 R CA -0.095 55.760 56.100 -0.409 0.000 1.105 141 R CB 0.070 29.933 30.300 -0.728 0.000 0.989 141 R HN 0.416 nan 8.270 nan 0.000 0.447 142 E N 2.153 122.165 120.200 -0.314 0.000 2.051 142 E HA -0.198 4.152 4.350 0.000 0.000 0.192 142 E C 1.846 178.153 176.600 -0.489 0.000 0.991 142 E CA 1.706 57.974 56.400 -0.221 0.000 0.799 142 E CB -0.471 29.264 29.700 0.059 0.000 0.748 142 E HN 0.714 nan 8.360 nan 0.000 0.449 143 Y N -0.383 119.373 120.300 -0.907 0.000 2.333 143 Y HA -0.139 4.412 4.550 0.001 0.000 0.290 143 Y C 2.157 177.736 175.900 -0.535 0.000 1.144 143 Y CA 0.746 57.983 58.100 -1.438 0.000 1.228 143 Y CB -1.144 36.085 38.460 -2.052 0.000 0.985 143 Y HN 0.011 nan 8.280 nan 0.000 0.542 144 F N 1.947 121.539 119.950 -0.596 0.000 2.146 144 F HA -0.031 4.496 4.527 0.000 0.000 0.298 144 F C 1.929 177.589 175.800 -0.234 0.000 1.096 144 F CA 1.640 59.428 58.000 -0.353 0.000 1.275 144 F CB -0.296 38.403 39.000 -0.502 0.000 1.008 144 F HN -0.062 nan 8.300 nan 0.000 0.480 145 K N -0.278 119.996 120.400 -0.211 0.000 2.032 145 K HA -0.252 4.068 4.320 0.000 0.000 0.209 145 K C 2.041 178.580 176.600 -0.101 0.000 1.048 145 K CA 2.141 58.314 56.287 -0.190 0.000 0.927 145 K CB -1.163 31.296 32.500 -0.068 0.000 0.712 145 K HN 0.487 nan 8.250 nan 0.000 0.441 146 Y N 1.166 121.360 120.300 -0.178 0.000 2.040 146 Y HA -0.410 4.140 4.550 0.000 0.000 0.275 146 Y C 2.326 178.191 175.900 -0.059 0.000 1.171 146 Y CA 1.402 59.470 58.100 -0.054 0.000 1.123 146 Y CB -0.308 38.153 38.460 0.002 0.000 0.963 146 Y HN 0.144 nan 8.280 nan 0.000 0.493 147 A N 0.675 123.580 122.820 0.141 0.000 1.894 147 A HA -0.391 3.929 4.320 0.000 0.000 0.220 147 A C 1.979 179.634 177.584 0.119 0.000 1.237 147 A CA 2.375 54.461 52.037 0.082 0.000 0.660 147 A CB -1.160 17.787 19.000 -0.088 0.000 0.835 147 A HN 0.686 nan 8.150 nan 0.000 0.461 148 Q N 0.184 119.888 119.800 -0.161 0.000 1.968 148 Q HA -0.268 4.072 4.340 0.000 0.000 0.216 148 Q C 2.117 178.139 176.000 0.036 0.000 1.037 148 Q CA 2.214 57.960 55.803 -0.095 0.000 0.889 148 Q CB -1.572 27.043 28.738 -0.205 0.000 0.998 148 Q HN 0.885 nan 8.270 nan 0.000 0.417 149 S N 0.464 116.188 115.700 0.039 0.000 2.977 149 S HA 0.114 4.585 4.470 0.000 0.000 0.241 149 S C 0.501 175.155 174.600 0.090 0.000 0.994 149 S CA 0.000 58.226 58.200 0.043 0.000 1.054 149 S CB -0.965 62.233 63.200 -0.003 0.000 0.818 149 S HN 0.198 nan 8.310 nan 0.000 0.534 150 L N 1.462 122.749 121.223 0.105 0.000 2.341 150 L HA 0.493 4.833 4.340 0.000 0.000 0.278 150 L C -0.484 176.414 176.870 0.046 0.000 1.005 150 L CA -1.082 53.822 54.840 0.107 0.000 0.818 150 L CB 1.312 43.452 42.059 0.134 0.000 1.259 150 L HN 0.076 nan 8.230 nan 0.000 0.418 151 D N 1.697 122.121 120.400 0.040 0.000 2.378 151 D HA 0.008 4.649 4.640 0.000 0.000 0.238 151 D C 0.011 176.310 176.300 -0.003 0.000 1.180 151 D CA 0.052 54.063 54.000 0.018 0.000 0.895 151 D CB 0.391 41.205 40.800 0.023 0.000 1.192 151 D HN 0.304 nan 8.370 nan 0.000 0.438 152 N N 1.711 120.402 118.700 -0.014 0.000 2.357 152 N HA -0.042 4.698 4.740 0.000 0.000 0.257 152 N C 0.407 175.917 175.510 0.000 0.000 1.250 152 N CA 0.475 53.510 53.050 -0.026 0.000 0.862 152 N CB 0.251 38.729 38.487 -0.015 0.000 1.066 152 N HN 0.301 nan 8.380 nan 0.000 0.468 153 E N -1.354 118.845 120.200 -0.002 0.000 3.628 153 E HA -0.267 4.083 4.350 0.000 0.000 0.309 153 E C -0.427 176.189 176.600 0.027 0.000 0.839 153 E CA 0.750 57.170 56.400 0.033 0.000 1.123 153 E CB -1.419 28.326 29.700 0.075 0.000 1.568 153 E HN 0.726 nan 8.360 nan 0.000 0.440 154 Q N 0.715 120.526 119.800 0.017 0.000 2.294 154 Q HA 0.413 4.753 4.340 0.000 0.000 0.257 154 Q C -0.402 175.610 176.000 0.020 0.000 0.955 154 Q CA -0.354 55.463 55.803 0.024 0.000 0.936 154 Q CB 0.495 29.255 28.738 0.037 0.000 1.188 154 Q HN 0.282 nan 8.270 nan 0.000 0.420 155 I N 3.120 123.697 120.570 0.011 0.000 2.307 155 I HA 0.224 4.394 4.170 0.000 0.000 0.289 155 I C 0.042 176.155 176.117 -0.008 0.000 1.021 155 I CA -0.187 61.111 61.300 -0.004 0.000 1.224 155 I CB 1.505 39.494 38.000 -0.018 0.000 1.376 155 I HN 0.459 nan 8.210 nan 0.000 0.470 156 S N 4.591 120.283 115.700 -0.014 0.000 2.677 156 S HA 0.890 5.361 4.470 0.000 0.000 0.304 156 S C -0.616 173.945 174.600 -0.065 0.000 1.108 156 S CA -0.527 57.660 58.200 -0.022 0.000 0.944 156 S CB 1.723 64.939 63.200 0.027 0.000 1.127 156 S HN 0.633 nan 8.310 nan 0.000 0.511 157 A N 1.994 124.784 122.820 -0.049 0.000 2.324 157 A HA 0.641 4.961 4.320 0.000 0.000 0.330 157 A C -0.697 176.888 177.584 0.000 0.000 1.165 157 A CA -0.770 51.249 52.037 -0.029 0.000 0.813 157 A CB 0.639 19.626 19.000 -0.021 0.000 1.197 157 A HN 0.860 nan 8.150 nan 0.000 0.484 158 W N 2.472 123.663 121.300 -0.181 0.000 2.365 158 W HA 0.522 5.182 4.660 0.001 0.000 0.410 158 W C 0.661 177.172 176.519 -0.013 0.000 1.634 158 W CA 0.061 57.334 57.345 -0.121 0.000 1.761 158 W CB 1.177 30.542 29.460 -0.158 0.000 1.485 158 W HN 0.988 nan 8.180 nan 0.000 0.706 159 G N 0.877 109.118 108.800 -0.932 0.000 2.443 159 G HA2 0.168 4.128 3.960 0.000 0.000 0.286 159 G HA3 0.168 4.128 3.960 0.000 0.000 0.286 159 G C -0.860 173.954 174.900 -0.144 0.000 1.393 159 G CA -0.537 44.242 45.100 -0.536 0.000 1.080 159 G HN 0.424 nan 8.290 nan 0.000 0.566 160 I N -0.412 120.111 120.570 -0.078 0.000 2.441 160 I HA 0.356 4.526 4.170 0.000 0.000 0.295 160 I C -0.576 175.538 176.117 -0.005 0.000 0.994 160 I CA -0.430 60.870 61.300 0.000 0.000 1.144 160 I CB 2.087 40.106 38.000 0.032 0.000 1.314 160 I HN 0.346 nan 8.210 nan 0.000 0.445 161 E N 5.161 125.365 120.200 0.007 0.000 2.244 161 E HA 0.641 4.991 4.350 0.000 0.000 0.266 161 E C -0.993 175.556 176.600 -0.084 0.000 0.914 161 E CA -0.460 55.937 56.400 -0.006 0.000 0.794 161 E CB 2.144 31.879 29.700 0.058 0.000 1.210 161 E HN 0.354 nan 8.360 nan 0.000 0.414 162 L N 0.624 121.777 121.223 -0.117 0.000 2.341 162 L HA 0.567 4.907 4.340 0.000 0.000 0.267 162 L C 0.396 177.219 176.870 -0.077 0.000 1.022 162 L CA -0.895 53.845 54.840 -0.166 0.000 0.844 162 L CB 1.067 42.959 42.059 -0.278 0.000 1.436 162 L HN 0.466 nan 8.230 nan 0.000 0.483 171 Y N 2.476 122.786 120.300 0.017 0.000 2.410 171 Y HA 0.276 4.826 4.550 0.000 0.000 0.356 171 Y C -1.433 174.481 175.900 0.023 0.000 1.259 171 Y CA -0.166 57.949 58.100 0.024 0.000 1.518 171 Y CB 0.175 38.652 38.460 0.029 0.000 1.350 171 Y HN 0.243 nan 8.280 nan 0.000 0.699 172 P HA 0.367 nan 4.420 nan 0.000 0.319 172 P C -2.110 175.256 177.300 0.111 0.000 1.677 172 P CA -0.448 62.770 63.100 0.197 0.000 1.325 172 P CB 2.187 34.051 31.700 0.274 0.000 1.405 173 L N 1.546 122.818 121.223 0.082 0.000 2.491 173 L HA 0.585 4.925 4.340 0.000 0.000 0.267 173 L C -1.082 175.813 176.870 0.042 0.000 0.971 173 L CA -0.229 54.620 54.840 0.015 0.000 0.857 173 L CB 1.973 44.043 42.059 0.019 0.000 1.226 173 L HN 0.359 nan 8.230 nan 0.000 0.408 174 S N 6.682 122.374 115.700 -0.012 0.000 2.478 174 S HA 0.926 5.396 4.470 0.000 0.000 0.312 174 S C -2.834 171.742 174.600 -0.041 0.000 1.094 174 S CA -1.020 57.194 58.200 0.024 0.000 1.081 174 S CB 1.560 64.787 63.200 0.046 0.000 1.007 174 S HN 0.510 nan 8.310 nan 0.000 0.475 175 P HA 0.584 nan 4.420 nan 0.000 0.307 175 P C -1.828 175.497 177.300 0.042 0.000 1.385 175 P CA -0.776 62.292 63.100 -0.053 0.000 1.108 175 P CB 2.016 33.703 31.700 -0.023 0.000 1.505 176 S N 1.942 117.663 115.700 0.035 0.000 2.536 176 S HA 0.528 4.998 4.470 0.000 0.000 0.271 176 S C -1.050 173.597 174.600 0.079 0.000 1.134 176 S CA -0.828 57.417 58.200 0.075 0.000 0.897 176 S CB 1.035 64.279 63.200 0.074 0.000 1.094 176 S HN 0.506 nan 8.310 nan 0.000 0.473 177 L N 3.247 124.535 121.223 0.108 0.000 2.334 177 L HA 0.648 4.988 4.340 0.000 0.000 0.277 177 L C 0.034 176.956 176.870 0.088 0.000 1.075 177 L CA -0.739 54.168 54.840 0.112 0.000 0.804 177 L CB 1.006 43.172 42.059 0.177 0.000 1.174 177 L HN 0.964 nan 8.230 nan 0.000 0.438 178 R N 5.831 126.377 120.500 0.076 0.000 2.387 178 R HA 0.522 4.862 4.340 0.000 0.000 0.314 178 R C -1.515 174.801 176.300 0.026 0.000 0.958 178 R CA -0.743 55.379 56.100 0.037 0.000 0.846 178 R CB 1.128 31.435 30.300 0.011 0.000 1.147 178 R HN 0.564 nan 8.270 nan 0.000 0.447 179 I N 6.092 126.663 120.570 0.001 0.000 2.474 179 I HA 0.416 4.586 4.170 0.000 0.000 0.294 179 I C -0.345 175.758 176.117 -0.024 0.000 1.005 179 I CA -1.036 60.257 61.300 -0.011 0.000 1.113 179 I CB 1.576 39.579 38.000 0.005 0.000 1.289 179 I HN 0.597 nan 8.210 nan 0.000 0.436 180 L N 6.145 127.348 121.223 -0.035 0.000 2.386 180 L HA 0.669 5.009 4.340 0.000 0.000 0.271 180 L C -0.441 176.438 176.870 0.014 0.000 0.993 180 L CA -0.392 54.445 54.840 -0.005 0.000 0.819 180 L CB 2.454 44.489 42.059 -0.039 0.000 1.294 180 L HN 0.521 nan 8.230 nan 0.000 0.414 181 M N 4.682 124.309 119.600 0.045 0.000 2.206 181 M HA 0.452 4.932 4.480 0.000 0.000 0.272 181 M C -2.819 173.452 176.300 -0.048 0.000 1.012 181 M CA -1.401 53.905 55.300 0.012 0.000 0.986 181 M CB 2.989 35.593 32.600 0.006 0.000 1.740 181 M HN 0.155 nan 8.290 nan 0.000 0.472 182 P HA 0.328 nan 4.420 nan 0.000 0.276 182 P C -1.167 176.014 177.300 -0.198 0.000 1.230 182 P CA 0.088 62.960 63.100 -0.379 0.000 0.776 182 P CB 0.506 32.017 31.700 -0.314 0.000 0.888 183 I N 2.100 122.555 120.570 -0.193 0.000 2.406 183 I HA 0.378 4.548 4.170 0.000 0.000 0.290 183 I C 0.217 176.326 176.117 -0.013 0.000 0.999 183 I CA -0.387 60.898 61.300 -0.025 0.000 1.124 183 I CB 1.737 39.819 38.000 0.137 0.000 1.289 183 I HN 0.346 nan 8.210 nan 0.000 0.441 184 S N 4.920 120.610 115.700 -0.016 0.000 2.570 184 S HA 0.721 5.191 4.470 0.000 0.000 0.286 184 S C -0.928 173.657 174.600 -0.026 0.000 1.099 184 S CA -0.778 57.417 58.200 -0.008 0.000 0.913 184 S CB 2.263 65.453 63.200 -0.017 0.000 1.085 184 S HN 0.240 nan 8.310 nan 0.000 0.480 185 V N 3.103 122.998 119.914 -0.032 0.000 2.334 185 V HA 0.474 4.594 4.120 0.000 0.000 0.281 185 V C -0.449 175.598 176.094 -0.079 0.000 1.016 185 V CA -0.666 61.575 62.300 -0.098 0.000 0.832 185 V CB 0.262 32.004 31.823 -0.135 0.000 0.999 185 V HN 1.030 nan 8.190 nan 0.000 0.439 186 N N 3.999 122.659 118.700 -0.068 0.000 2.610 186 N HA -0.171 4.569 4.740 0.000 0.000 0.271 186 N C 0.462 175.959 175.510 -0.022 0.000 1.146 186 N CA 0.822 53.847 53.050 -0.041 0.000 0.711 186 N CB -0.724 37.731 38.487 -0.053 0.000 0.883 186 N HN 0.947 nan 8.380 nan 0.000 0.548 187 D N -0.875 119.520 120.400 -0.009 0.000 2.887 187 D HA -0.197 4.443 4.640 0.000 0.000 0.219 187 D C -0.667 175.629 176.300 -0.006 0.000 1.171 187 D CA 0.954 54.952 54.000 -0.003 0.000 0.618 187 D CB -0.319 40.482 40.800 0.002 0.000 1.058 187 D HN 0.333 nan 8.370 nan 0.000 0.412 188 V N 1.238 121.145 119.914 -0.011 0.000 2.326 188 V HA 0.254 4.374 4.120 0.000 0.000 0.281 188 V C 0.873 176.969 176.094 0.004 0.000 1.015 188 V CA -0.893 61.404 62.300 -0.004 0.000 0.823 188 V CB 1.439 33.258 31.823 -0.006 0.000 1.009 188 V HN 0.097 nan 8.190 nan 0.000 0.436 189 R N 3.168 123.670 120.500 0.003 0.000 2.817 189 R HA 0.061 4.401 4.340 0.000 0.000 0.264 189 R C 0.665 176.993 176.300 0.047 0.000 1.009 189 R CA 0.708 56.807 56.100 -0.002 0.000 1.133 189 R CB 0.462 30.745 30.300 -0.028 0.000 1.013 189 R HN 0.695 nan 8.270 nan 0.000 0.453 190 Q N 0.148 119.997 119.800 0.080 0.000 2.181 190 Q HA 0.238 4.579 4.340 0.000 0.000 0.244 190 Q C -0.058 176.114 176.000 0.286 0.000 0.745 190 Q CA 0.738 56.658 55.803 0.195 0.000 0.934 190 Q CB 1.961 30.841 28.738 0.238 0.000 1.220 190 Q HN 0.876 nan 8.270 nan 0.000 0.478 191 G N -0.443 108.447 108.800 0.150 0.000 2.348 191 G HA2 0.435 4.396 3.960 0.000 0.000 0.296 191 G HA3 0.435 4.396 3.960 0.000 0.000 0.296 191 G C -2.097 172.660 174.900 -0.239 0.000 1.258 191 G CA -0.686 44.381 45.100 -0.055 0.000 0.868 191 G HN -0.020 nan 8.290 nan 0.000 0.488 192 Y N -0.750 119.339 120.300 -0.352 0.000 2.386 192 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 192 Y C -0.150 175.759 175.900 0.015 0.000 1.002 192 Y CA -0.757 57.301 58.100 -0.071 0.000 1.068 192 Y CB 2.402 40.867 38.460 0.008 0.000 1.203 192 Y HN 0.567 nan 8.280 nan 0.000 0.443 193 L N 4.354 125.706 121.223 0.216 0.000 2.326 193 L HA 0.729 5.069 4.340 0.000 0.000 0.278 193 L C -1.065 175.895 176.870 0.150 0.000 1.092 193 L CA -0.255 54.710 54.840 0.209 0.000 0.810 193 L CB 0.872 42.988 42.059 0.096 0.000 1.153 193 L HN 0.458 nan 8.230 nan 0.000 0.439 194 V N 6.228 126.220 119.914 0.131 0.000 2.588 194 V HA 0.488 4.608 4.120 0.000 0.000 0.304 194 V C -0.240 175.879 176.094 0.042 0.000 1.042 194 V CA -0.614 61.726 62.300 0.067 0.000 0.877 194 V CB 1.800 33.656 31.823 0.055 0.000 0.996 194 V HN 0.629 nan 8.190 nan 0.000 0.425 195 L N 3.518 124.756 121.223 0.025 0.000 2.333 195 L HA 0.621 4.961 4.340 0.000 0.000 0.269 195 L C -0.568 176.358 176.870 0.092 0.000 1.010 195 L CA -0.696 54.187 54.840 0.071 0.000 0.818 195 L CB 2.143 44.269 42.059 0.111 0.000 1.306 195 L HN 0.590 nan 8.230 nan 0.000 0.430 196 N N 0.749 119.536 118.700 0.145 0.000 2.626 196 N HA 0.313 5.053 4.740 0.000 0.000 0.249 196 N C -0.934 174.663 175.510 0.145 0.000 1.021 196 N CA -0.313 52.809 53.050 0.120 0.000 0.886 196 N CB 1.747 40.294 38.487 0.100 0.000 1.149 196 N HN 0.175 nan 8.380 nan 0.000 0.517 197 V N 1.377 121.359 119.914 0.113 0.000 2.521 197 V HA 0.018 4.138 4.120 0.000 0.000 0.286 197 V C 0.468 176.615 176.094 0.088 0.000 1.034 197 V CA -0.215 62.115 62.300 0.049 0.000 1.045 197 V CB 0.771 32.635 31.823 0.069 0.000 0.974 197 V HN 0.592 nan 8.190 nan 0.000 0.480 198 D N 4.808 125.256 120.400 0.080 0.000 2.383 198 D HA 0.093 4.734 4.640 0.000 0.000 0.245 198 D C 1.016 177.416 176.300 0.166 0.000 1.263 198 D CA -0.232 53.856 54.000 0.147 0.000 0.936 198 D CB 0.734 41.645 40.800 0.185 0.000 1.053 198 D HN 0.313 nan 8.370 nan 0.000 0.507 199 I N 2.932 123.593 120.570 0.152 0.000 2.315 199 I HA -0.183 3.988 4.170 0.000 0.000 0.248 199 I C 2.123 178.323 176.117 0.138 0.000 1.117 199 I CA 0.771 62.157 61.300 0.143 0.000 1.404 199 I CB -0.761 37.330 38.000 0.151 0.000 1.071 199 I HN 0.552 nan 8.210 nan 0.000 0.419 200 E N 0.433 120.736 120.200 0.172 0.000 2.160 200 E HA -0.288 4.062 4.350 0.000 0.000 0.195 200 E C 2.312 179.003 176.600 0.151 0.000 0.991 200 E CA 1.346 57.855 56.400 0.182 0.000 0.810 200 E CB -0.204 29.632 29.700 0.227 0.000 0.742 200 E HN 0.481 nan 8.360 nan 0.000 0.466 201 Y N 0.939 121.238 120.300 -0.001 0.000 2.138 201 Y HA -0.106 4.445 4.550 0.001 0.000 0.286 201 Y C 2.031 177.836 175.900 -0.158 0.000 1.115 201 Y CA 1.458 59.436 58.100 -0.204 0.000 1.105 201 Y CB -0.604 37.643 38.460 -0.355 0.000 1.004 201 Y HN -0.017 nan 8.280 nan 0.000 0.494 202 L N -0.397 120.671 121.223 -0.258 0.000 2.010 202 L HA -0.390 3.950 4.340 0.000 0.000 0.219 202 L C 2.499 179.228 176.870 -0.234 0.000 1.077 202 L CA 2.127 56.794 54.840 -0.288 0.000 0.773 202 L CB -0.932 41.086 42.059 -0.068 0.000 0.892 202 L HN 0.285 nan 8.230 nan 0.000 0.436 203 S N -0.446 115.209 115.700 -0.076 0.000 2.359 203 S HA -0.186 4.284 4.470 0.000 0.000 0.224 203 S C 1.979 176.563 174.600 -0.028 0.000 1.035 203 S CA 1.676 59.880 58.200 0.007 0.000 1.018 203 S CB -0.270 62.972 63.200 0.070 0.000 0.876 203 S HN 0.665 nan 8.310 nan 0.000 0.448 204 S N 0.441 116.095 115.700 -0.076 0.000 2.555 204 S HA 0.119 4.589 4.470 0.000 0.000 0.230 204 S C 1.535 176.060 174.600 -0.125 0.000 0.978 204 S CA 0.295 58.466 58.200 -0.047 0.000 0.934 204 S CB -0.125 63.074 63.200 -0.002 0.000 0.766 204 S HN 0.316 nan 8.310 nan 0.000 0.533 205 L N -0.073 120.989 121.223 -0.268 0.000 2.357 205 L HA 0.501 4.841 4.340 0.000 0.000 0.211 205 L C 1.766 178.516 176.870 -0.200 0.000 1.075 205 L CA 0.985 55.640 54.840 -0.308 0.000 0.830 205 L CB 0.045 41.755 42.059 -0.582 0.000 0.996 205 L HN 0.323 nan 8.230 nan 0.000 0.467 206 L N -1.398 119.713 121.223 -0.187 0.000 2.701 206 L HA 0.241 4.581 4.340 0.000 0.000 0.238 206 L C 0.957 177.821 176.870 -0.010 0.000 1.106 206 L CA -0.056 54.685 54.840 -0.164 0.000 0.898 206 L CB -0.084 41.727 42.059 -0.413 0.000 1.188 206 L HN 0.126 nan 8.230 nan 0.000 0.508 207 N N -0.493 118.246 118.700 0.066 0.000 2.280 207 N HA 0.031 4.772 4.740 0.000 0.000 0.192 207 N C -0.711 174.932 175.510 0.222 0.000 1.109 207 N CA 0.225 53.370 53.050 0.159 0.000 0.855 207 N CB 0.541 39.137 38.487 0.181 0.000 0.974 207 N HN 0.163 nan 8.380 nan 0.000 0.482 208 Y N 0.577 120.888 120.300 0.017 0.000 2.338 208 Y HA 0.388 4.938 4.550 0.000 0.000 0.333 208 Y C -0.596 175.274 175.900 -0.050 0.000 0.968 208 Y CA -1.521 56.544 58.100 -0.057 0.000 1.123 208 Y CB 1.434 39.843 38.460 -0.085 0.000 1.165 208 Y HN -0.206 nan 8.280 nan 0.000 0.452 209 S N 8.653 123.923 115.700 -0.717 0.000 2.434 209 S HA 0.371 4.841 4.470 0.000 0.000 0.318 209 S C -2.116 171.919 174.600 -0.941 0.000 1.062 209 S CA -1.620 56.223 58.200 -0.595 0.000 1.116 209 S CB 0.811 63.860 63.200 -0.251 0.000 0.977 209 S HN 0.618 nan 8.310 nan 0.000 0.480 210 P HA -0.123 nan 4.420 nan 0.000 0.215 210 P C 1.652 178.797 177.300 -0.259 0.000 1.157 210 P CA 0.814 63.697 63.100 -0.362 0.000 0.868 210 P CB -0.042 31.620 31.700 -0.063 0.000 0.788 211 V N 0.219 120.008 119.914 -0.208 0.000 2.278 211 V HA -0.276 3.844 4.120 0.000 0.000 0.251 211 V C 2.316 178.274 176.094 -0.227 0.000 1.062 211 V CA 2.161 64.360 62.300 -0.169 0.000 1.038 211 V CB -1.084 30.657 31.823 -0.135 0.000 0.646 211 V HN 0.129 nan 8.190 nan 0.000 0.447 212 R N -0.794 119.515 120.500 -0.319 0.000 2.290 212 R HA 0.112 4.453 4.340 0.000 0.000 0.197 212 R C 0.773 176.683 176.300 -0.651 0.000 0.913 212 R CA 0.580 56.392 56.100 -0.480 0.000 1.040 212 R CB -0.008 29.986 30.300 -0.510 0.000 0.992 212 R HN 0.539 nan 8.270 nan 0.000 0.500 213 D N -0.291 119.797 120.400 -0.520 0.000 2.746 213 D HA -0.193 4.447 4.640 0.000 0.000 0.236 213 D C -1.441 174.721 176.300 -0.230 0.000 1.129 213 D CA 0.606 54.391 54.000 -0.358 0.000 0.691 213 D CB -0.910 39.808 40.800 -0.136 0.000 1.077 213 D HN 0.006 nan 8.370 nan 0.000 0.432 214 F N 1.094 120.877 119.950 -0.277 0.000 2.458 214 F HA 0.417 4.943 4.527 -0.001 0.000 0.336 214 F C 0.930 176.673 175.800 -0.095 0.000 1.114 214 F CA -0.884 57.061 58.000 -0.092 0.000 0.987 214 F CB 1.351 40.315 39.000 -0.060 0.000 1.130 214 F HN 0.026 nan 8.300 nan 0.000 0.458 215 H N 4.491 123.810 119.070 0.416 0.000 2.562 215 H HA 0.364 4.920 4.556 0.000 0.000 0.314 215 H C -0.573 174.885 175.328 0.216 0.000 1.079 215 H CA -0.321 55.935 56.048 0.347 0.000 1.349 215 H CB 1.749 31.683 29.762 0.286 0.000 1.432 215 H HN 0.356 nan 8.280 nan 0.000 0.479 216 I N 3.621 124.357 120.570 0.277 0.000 2.312 216 I HA 0.059 4.229 4.170 0.000 0.000 0.290 216 I C 0.650 176.873 176.117 0.176 0.000 1.008 216 I CA -0.072 61.333 61.300 0.175 0.000 1.226 216 I CB 0.915 39.000 38.000 0.142 0.000 1.371 216 I HN 0.453 nan 8.210 nan 0.000 0.468 217 E N 5.907 126.202 120.200 0.159 0.000 2.318 217 E HA 0.560 4.911 4.350 0.000 0.000 0.265 217 E C -0.932 175.700 176.600 0.054 0.000 1.069 217 E CA -0.738 55.760 56.400 0.163 0.000 0.893 217 E CB 1.469 31.343 29.700 0.289 0.000 1.076 217 E HN 0.410 nan 8.360 nan 0.000 0.414 218 L N 2.210 123.452 121.223 0.031 0.000 2.325 218 L HA 0.444 4.784 4.340 0.000 0.000 0.281 218 L C -1.026 175.770 176.870 -0.123 0.000 1.004 218 L CA -0.874 53.916 54.840 -0.084 0.000 0.823 218 L CB 1.589 43.581 42.059 -0.111 0.000 1.236 218 L HN 0.239 nan 8.230 nan 0.000 0.415 219 V N 4.111 123.918 119.914 -0.179 0.000 2.487 219 V HA 0.342 4.462 4.120 0.000 0.000 0.298 219 V C 0.146 176.215 176.094 -0.040 0.000 1.028 219 V CA -0.846 61.318 62.300 -0.228 0.000 0.860 219 V CB 2.157 33.749 31.823 -0.386 0.000 0.991 219 V HN 0.678 nan 8.190 nan 0.000 0.427 220 K N 1.528 121.948 120.400 0.034 0.000 2.118 220 K HA 0.235 4.556 4.320 0.000 0.000 0.240 220 K C 0.870 177.630 176.600 0.266 0.000 1.035 220 K CA -0.563 55.778 56.287 0.090 0.000 0.899 220 K CB 0.561 33.137 32.500 0.127 0.000 1.085 220 K HN 0.656 nan 8.250 nan 0.000 0.498 221 H N 1.217 120.338 119.070 0.085 0.000 2.546 221 H HA -0.038 4.518 4.556 0.000 0.000 0.277 221 H C 1.195 176.738 175.328 0.358 0.000 1.004 221 H CA 1.426 57.609 56.048 0.225 0.000 1.231 221 H CB 0.238 30.049 29.762 0.082 0.000 1.382 221 H HN 0.452 nan 8.280 nan 0.000 0.580 222 K N -1.682 118.877 120.400 0.264 0.000 2.444 222 K HA 0.185 4.505 4.320 0.000 0.000 0.193 222 K C 1.210 177.775 176.600 -0.059 0.000 1.024 222 K CA 0.623 57.000 56.287 0.150 0.000 1.077 222 K CB 0.465 33.099 32.500 0.224 0.000 0.833 222 K HN 0.194 nan 8.250 nan 0.000 0.517 223 G N 0.428 109.196 108.800 -0.054 0.000 2.175 223 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 223 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 223 G C -0.230 174.429 174.900 -0.401 0.000 0.982 223 G CA -0.151 44.620 45.100 -0.549 0.000 0.641 223 G HN 0.240 nan 8.290 nan 0.000 0.527 224 F N 0.285 120.230 119.950 -0.007 0.000 2.379 224 F HA 0.695 5.223 4.527 0.001 0.000 0.332 224 F C 0.725 176.567 175.800 0.071 0.000 1.096 224 F CA -1.154 56.902 58.000 0.093 0.000 1.105 224 F CB 0.707 39.776 39.000 0.114 0.000 1.189 224 F HN 0.045 nan 8.300 nan 0.000 0.515 225 Y N 3.129 123.602 120.300 0.288 0.000 2.335 225 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 225 Y C 1.262 177.187 175.900 0.042 0.000 1.094 225 Y CA -0.141 58.038 58.100 0.130 0.000 1.253 225 Y CB 0.761 39.261 38.460 0.067 0.000 1.203 225 Y HN 0.483 nan 8.280 nan 0.000 0.508 226 I N -0.327 120.333 120.570 0.150 0.000 4.240 226 I HA 0.704 4.874 4.170 0.000 0.000 0.331 226 I C -0.020 176.147 176.117 0.083 0.000 1.381 226 I CA -0.183 61.192 61.300 0.126 0.000 1.136 226 I CB 0.588 38.700 38.000 0.188 0.000 1.137 226 I HN 0.421 nan 8.210 nan 0.000 0.411 227 A N 0.804 123.673 122.820 0.081 0.000 2.513 227 A HA 0.772 5.092 4.320 0.000 0.000 0.296 227 A C -0.681 176.972 177.584 0.114 0.000 1.052 227 A CA -0.094 51.989 52.037 0.075 0.000 0.714 227 A CB 1.514 20.567 19.000 0.089 0.000 1.279 227 A HN 0.270 nan 8.150 nan 0.000 0.397 228 S N 2.836 118.567 115.700 0.052 0.000 2.552 228 S HA 0.751 5.221 4.470 0.000 0.000 0.272 228 S C -2.363 172.228 174.600 -0.014 0.000 1.150 228 S CA -0.457 57.775 58.200 0.052 0.000 0.849 228 S CB 1.613 64.833 63.200 0.033 0.000 1.113 228 S HN 0.413 nan 8.310 nan 0.000 0.458 229 P HA 0.001 nan 4.420 nan 0.000 0.218 229 P C -0.013 177.201 177.300 -0.142 0.000 1.149 229 P CA 0.891 63.903 63.100 -0.147 0.000 0.817 229 P CB -0.332 31.095 31.700 -0.455 0.000 0.785 230 D N 0.818 121.126 120.400 -0.153 0.000 2.336 230 D HA 0.002 4.642 4.640 0.000 0.000 0.249 230 D C 1.100 177.273 176.300 -0.212 0.000 1.213 230 D CA -0.070 53.820 54.000 -0.184 0.000 0.870 230 D CB 0.627 41.290 40.800 -0.229 0.000 1.076 230 D HN 0.212 nan 8.370 nan 0.000 0.483 231 E N 1.410 121.511 120.200 -0.165 0.000 2.285 231 E HA -0.107 4.243 4.350 0.000 0.000 0.194 231 E C 1.544 178.018 176.600 -0.209 0.000 0.997 231 E CA 0.395 56.702 56.400 -0.154 0.000 0.845 231 E CB -0.075 29.586 29.700 -0.065 0.000 0.782 231 E HN 0.444 nan 8.360 nan 0.000 0.491 232 S N 1.989 117.538 115.700 -0.251 0.000 2.481 232 S HA -0.112 4.358 4.470 0.000 0.000 0.231 232 S C 1.988 176.269 174.600 -0.533 0.000 0.996 232 S CA 0.556 58.591 58.200 -0.274 0.000 0.942 232 S CB -0.407 62.659 63.200 -0.224 0.000 0.768 232 S HN 0.360 nan 8.310 nan 0.000 0.520 233 R N 0.681 120.744 120.500 -0.729 0.000 2.310 233 R HA 0.374 4.714 4.340 0.000 0.000 0.202 233 R C 0.237 176.302 176.300 -0.391 0.000 0.933 233 R CA -0.189 55.316 56.100 -0.992 0.000 1.054 233 R CB -0.497 29.127 30.300 -1.128 0.000 0.985 233 R HN 0.317 nan 8.270 nan 0.000 0.489 234 L N 2.098 123.098 121.223 -0.371 0.000 2.426 234 L HA 0.102 4.443 4.340 0.000 0.000 0.271 234 L C -0.255 176.390 176.870 -0.375 0.000 1.169 234 L CA -0.387 54.127 54.840 -0.544 0.000 0.836 234 L CB 0.020 41.448 42.059 -1.052 0.000 1.112 234 L HN 0.287 nan 8.230 nan 0.000 0.465 235 Y N 0.398 120.771 120.300 0.121 0.000 4.032 235 Y HA -0.216 4.334 4.550 0.001 0.000 0.230 235 Y C 1.673 177.522 175.900 -0.084 0.000 1.202 235 Y CA 0.512 58.622 58.100 0.016 0.000 1.878 235 Y CB -2.514 35.931 38.460 -0.025 0.000 1.586 235 Y HN 0.792 nan 8.280 nan 0.000 0.673 236 G N 1.000 109.858 108.800 0.096 0.000 2.562 236 G HA2 -0.333 3.627 3.960 0.000 0.000 0.223 236 G HA3 -0.333 3.627 3.960 0.000 0.000 0.223 236 G C 1.242 175.631 174.900 -0.852 0.000 1.102 236 G CA 1.436 46.482 45.100 -0.090 0.000 0.742 236 G HN 0.639 nan 8.290 nan 0.000 0.587 237 D N -0.318 119.322 120.400 -1.267 0.000 2.340 237 D HA 0.055 4.695 4.640 0.000 0.000 0.220 237 D C 1.855 177.947 176.300 -0.347 0.000 1.039 237 D CA 0.040 53.467 54.000 -0.954 0.000 0.866 237 D CB 0.039 40.357 40.800 -0.803 0.000 0.913 237 D HN 0.411 nan 8.370 nan 0.000 0.523 238 I N -0.360 120.085 120.570 -0.207 0.000 3.812 238 I HA 0.179 4.349 4.170 0.000 0.000 0.292 238 I C 0.704 176.788 176.117 -0.054 0.000 1.206 238 I CA 0.030 61.270 61.300 -0.100 0.000 1.370 238 I CB 0.548 38.496 38.000 -0.087 0.000 1.328 238 I HN -0.132 nan 8.210 nan 0.000 0.453 239 I N 3.653 124.213 120.570 -0.017 0.000 2.310 239 I HA 0.177 4.348 4.170 0.000 0.000 0.287 239 I C -1.527 174.609 176.117 0.032 0.000 1.073 239 I CA -1.494 59.823 61.300 0.029 0.000 1.216 239 I CB 1.159 39.208 38.000 0.082 0.000 1.415 239 I HN -0.181 nan 8.210 nan 0.000 0.480 240 P HA -0.234 nan 4.420 nan 0.000 0.218 240 P C 1.237 178.559 177.300 0.037 0.000 1.150 240 P CA 1.202 64.312 63.100 0.017 0.000 0.841 240 P CB 0.300 32.012 31.700 0.019 0.000 0.784 241 E N -1.136 119.101 120.200 0.062 0.000 2.511 241 E HA -0.049 4.301 4.350 0.000 0.000 0.196 241 E C 1.371 178.030 176.600 0.098 0.000 1.066 241 E CA 0.514 56.954 56.400 0.067 0.000 0.871 241 E CB -0.430 29.319 29.700 0.081 0.000 0.863 241 E HN 0.127 nan 8.360 nan 0.000 0.520 242 R N -1.257 119.328 120.500 0.142 0.000 2.437 242 R HA 0.111 4.451 4.340 0.000 0.000 0.257 242 R C 1.909 178.333 176.300 0.207 0.000 0.927 242 R CA 0.668 56.945 56.100 0.295 0.000 1.078 242 R CB 0.333 30.866 30.300 0.388 0.000 1.161 242 R HN 0.130 nan 8.270 nan 0.000 0.529 243 S N 1.576 117.344 115.700 0.114 0.000 2.420 243 S HA -0.240 4.230 4.470 0.000 0.000 0.237 243 S C 1.929 176.621 174.600 0.153 0.000 1.023 243 S CA 1.301 59.638 58.200 0.229 0.000 0.991 243 S CB -0.070 63.205 63.200 0.125 0.000 0.792 243 S HN 0.346 nan 8.310 nan 0.000 0.488 244 Q N 0.401 120.102 119.800 -0.165 0.000 2.364 244 Q HA 0.004 4.345 4.340 0.000 0.000 0.207 244 Q C -0.027 175.751 176.000 -0.370 0.000 0.970 244 Q CA 0.588 56.189 55.803 -0.336 0.000 0.888 244 Q CB -0.924 27.527 28.738 -0.477 0.000 0.951 244 Q HN 0.649 nan 8.270 nan 0.000 0.469 245 F N 2.836 122.838 119.950 0.087 0.000 2.659 245 F HA 0.296 4.823 4.527 0.000 0.000 0.360 245 F C 0.326 176.225 175.800 0.165 0.000 1.218 245 F CA -0.733 57.308 58.000 0.069 0.000 1.317 245 F CB -0.401 38.614 39.000 0.026 0.000 1.697 245 F HN 0.035 nan 8.300 nan 0.000 0.637 246 N N 0.768 119.480 118.700 0.019 0.000 2.296 246 N HA 0.082 4.822 4.740 0.000 0.000 0.294 246 N C 0.628 176.027 175.510 -0.186 0.000 1.033 246 N CA -0.445 52.410 53.050 -0.325 0.000 0.839 246 N CB 0.868 38.824 38.487 -0.884 0.000 1.395 246 N HN 0.289 nan 8.380 nan 0.000 0.479 247 F N 2.916 122.699 119.950 -0.279 0.000 2.192 247 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 247 F C 2.413 177.985 175.800 -0.381 0.000 1.079 247 F CA 2.021 59.926 58.000 -0.158 0.000 1.303 247 F CB 0.214 39.143 39.000 -0.119 0.000 1.024 247 F HN 0.634 nan 8.300 nan 0.000 0.494 248 S N -0.901 114.367 115.700 -0.721 0.000 2.453 248 S HA -0.186 4.284 4.470 0.000 0.000 0.231 248 S C 1.641 175.994 174.600 -0.412 0.000 1.005 248 S CA 1.190 58.900 58.200 -0.817 0.000 0.949 248 S CB -0.667 61.831 63.200 -1.171 0.000 0.774 248 S HN 0.613 nan 8.310 nan 0.000 0.510 249 N N 0.697 119.164 118.700 -0.389 0.000 2.454 249 N HA 0.212 4.952 4.740 0.000 0.000 0.177 249 N C 1.628 176.939 175.510 -0.332 0.000 1.049 249 N CA 0.453 53.319 53.050 -0.305 0.000 0.887 249 N CB -0.325 37.989 38.487 -0.289 0.000 1.095 249 N HN 0.342 nan 8.380 nan 0.000 0.446 250 M N -0.920 118.436 119.600 -0.407 0.000 2.254 250 M HA 0.036 4.517 4.480 0.000 0.000 0.265 250 M C -0.279 175.437 176.300 -0.974 0.000 1.066 250 M CA 1.093 55.998 55.300 -0.659 0.000 1.123 250 M CB 0.252 32.444 32.600 -0.680 0.000 1.388 250 M HN 0.095 nan 8.290 nan 0.000 0.425 251 Y N -1.680 118.345 120.300 -0.459 0.000 2.535 251 Y HA 0.295 4.845 4.550 0.001 0.000 0.351 251 Y C -2.050 173.730 175.900 -0.200 0.000 1.050 251 Y CA -2.224 55.638 58.100 -0.397 0.000 1.168 251 Y CB -0.117 37.947 38.460 -0.660 0.000 1.116 251 Y HN -0.001 nan 8.280 nan 0.000 0.654 252 P HA -0.114 nan 4.420 nan 0.000 0.220 252 P C 0.775 178.110 177.300 0.058 0.000 1.148 252 P CA 1.554 64.648 63.100 -0.011 0.000 0.803 252 P CB 0.566 32.230 31.700 -0.060 0.000 0.782 253 D N -1.292 119.139 120.400 0.051 0.000 2.333 253 D HA 0.088 4.728 4.640 0.000 0.000 0.208 253 D C 1.840 178.181 176.300 0.070 0.000 0.984 253 D CA 0.674 54.704 54.000 0.051 0.000 0.873 253 D CB 0.241 41.056 40.800 0.024 0.000 0.935 253 D HN 0.256 nan 8.370 nan 0.000 0.521 254 I N -0.175 120.464 120.570 0.116 0.000 2.810 254 I HA -0.067 4.104 4.170 0.000 0.000 0.262 254 I C 2.422 178.613 176.117 0.124 0.000 1.131 254 I CA -0.078 61.287 61.300 0.109 0.000 1.453 254 I CB 0.073 38.147 38.000 0.124 0.000 1.161 254 I HN 0.084 nan 8.210 nan 0.000 0.444 255 W N 3.875 125.242 121.300 0.112 0.000 2.235 255 W HA -0.276 4.384 4.660 -0.000 0.000 0.330 255 W C -1.084 175.347 176.519 -0.145 0.000 1.329 255 W CA 2.350 59.732 57.345 0.061 0.000 1.337 255 W CB -1.508 28.006 29.460 0.091 0.000 1.115 255 W HN 0.085 nan 8.180 nan 0.000 0.491 256 P HA -0.121 nan 4.420 nan 0.000 0.221 256 P C 1.591 178.680 177.300 -0.353 0.000 1.150 256 P CA 1.769 64.702 63.100 -0.279 0.000 0.800 256 P CB -0.286 31.363 31.700 -0.085 0.000 0.787 257 R N -0.596 119.705 120.500 -0.330 0.000 2.062 257 R HA 0.002 4.343 4.340 0.000 0.000 0.226 257 R C 2.125 177.999 176.300 -0.710 0.000 1.125 257 R CA 1.041 56.946 56.100 -0.324 0.000 0.966 257 R CB -1.589 28.625 30.300 -0.143 0.000 0.861 257 R HN 0.123 nan 8.270 nan 0.000 0.433 258 V N 1.126 120.279 119.914 -1.268 0.000 2.317 258 V HA -0.225 3.895 4.120 0.000 0.000 0.251 258 V C 2.474 177.924 176.094 -1.073 0.000 1.065 258 V CA 1.798 63.139 62.300 -1.599 0.000 1.049 258 V CB -0.542 30.448 31.823 -1.388 0.000 0.651 258 V HN 0.084 nan 8.190 nan 0.000 0.450 259 V N 0.359 119.673 119.914 -1.000 0.000 2.719 259 V HA -0.065 4.055 4.120 0.000 0.000 0.252 259 V C 2.056 177.935 176.094 -0.358 0.000 1.065 259 V CA 1.871 63.678 62.300 -0.821 0.000 1.086 259 V CB 0.339 31.556 31.823 -1.011 0.000 0.700 259 V HN 0.780 nan 8.190 nan 0.000 0.467 260 S N -2.017 113.495 115.700 -0.313 0.000 2.666 260 S HA 0.315 4.786 4.470 0.000 0.000 0.239 260 S C 0.215 174.766 174.600 -0.081 0.000 1.031 260 S CA -0.536 57.574 58.200 -0.151 0.000 1.015 260 S CB 0.307 63.427 63.200 -0.132 0.000 0.981 260 S HN 0.596 nan 8.310 nan 0.000 0.547 261 E N 1.111 121.276 120.200 -0.058 0.000 2.227 261 E HA 0.335 4.685 4.350 0.000 0.000 0.268 261 E C 0.257 176.931 176.600 0.123 0.000 0.907 261 E CA -0.744 55.689 56.400 0.055 0.000 0.786 261 E CB 1.450 31.234 29.700 0.140 0.000 1.191 261 E HN 0.153 nan 8.360 nan 0.000 0.411 262 Q N 1.325 121.170 119.800 0.075 0.000 2.061 262 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 262 Q C -0.205 175.848 176.000 0.089 0.000 0.984 262 Q CA 1.592 57.432 55.803 0.062 0.000 0.846 262 Q CB 0.182 28.927 28.738 0.012 0.000 0.902 262 Q HN 0.521 nan 8.270 nan 0.000 0.421 263 A N -1.770 121.059 122.820 0.016 0.000 2.610 263 A HA 0.723 5.043 4.320 0.000 0.000 0.291 263 A C -0.541 176.712 177.584 -0.552 0.000 1.086 263 A CA -0.151 51.724 52.037 -0.271 0.000 0.677 263 A CB 1.564 20.429 19.000 -0.226 0.000 1.278 263 A HN 0.403 nan 8.150 nan 0.000 0.414 264 G N -1.209 106.914 108.800 -1.127 0.000 2.327 264 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 264 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 264 G C -1.340 173.083 174.900 -0.795 0.000 1.290 264 G CA 0.312 44.928 45.100 -0.807 0.000 0.857 264 G HN 2.285 nan 8.290 nan 0.000 0.520 265 Y N -2.082 117.995 120.300 -0.371 0.000 2.655 265 Y HA 0.889 5.438 4.550 -0.001 0.000 0.336 265 Y C -0.470 175.479 175.900 0.082 0.000 1.154 265 Y CA -1.044 56.985 58.100 -0.118 0.000 1.055 265 Y CB 1.746 40.134 38.460 -0.119 0.000 1.295 265 Y HN 0.918 nan 8.280 nan 0.000 0.465 266 S N 1.031 116.833 115.700 0.171 0.000 2.543 266 S HA 0.388 4.859 4.470 0.000 0.000 0.271 266 S C -2.489 172.274 174.600 0.273 0.000 1.148 266 S CA -0.575 57.684 58.200 0.098 0.000 0.914 266 S CB 1.043 64.323 63.200 0.133 0.000 1.096 266 S HN 0.685 nan 8.310 nan 0.000 0.471 267 Y N 2.986 123.347 120.300 0.101 0.000 2.335 267 Y HA 0.480 5.032 4.550 0.004 0.000 0.338 267 Y C 0.878 176.836 175.900 0.096 0.000 0.977 267 Y CA -0.996 57.180 58.100 0.127 0.000 1.114 267 Y CB 1.566 40.104 38.460 0.131 0.000 1.182 267 Y HN 0.607 nan 8.280 nan 0.000 0.463 268 S N 2.717 118.249 115.700 -0.279 0.000 2.577 268 S HA 0.299 4.770 4.470 0.000 0.000 0.219 268 S C 1.381 175.669 174.600 -0.520 0.000 0.962 268 S CA 0.227 58.275 58.200 -0.254 0.000 0.921 268 S CB -0.399 62.770 63.200 -0.052 0.000 0.789 268 S HN 1.610 nan 8.310 nan 0.000 0.497 269 G N 1.143 109.089 108.800 -1.424 0.000 2.205 269 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 269 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 269 G C 0.661 175.231 174.900 -0.549 0.000 0.980 269 G CA 0.577 45.023 45.100 -1.090 0.000 0.632 269 G HN 0.578 nan 8.290 nan 0.000 0.533 270 E N -1.184 118.786 120.200 -0.382 0.000 2.441 270 E HA 0.179 4.529 4.350 0.000 0.000 0.207 270 E C 0.170 176.790 176.600 0.032 0.000 0.803 270 E CA 0.132 56.512 56.400 -0.032 0.000 1.240 270 E CB 0.655 30.421 29.700 0.110 0.000 1.233 270 E HN 0.612 nan 8.360 nan 0.000 0.590 271 H N -0.028 119.086 119.070 0.074 0.000 2.690 271 H HA 0.418 4.974 4.556 0.001 0.000 0.368 271 H C -1.114 174.382 175.328 0.280 0.000 1.150 271 H CA -0.719 55.447 56.048 0.196 0.000 1.174 271 H CB 2.151 32.017 29.762 0.173 0.000 1.684 271 H HN -0.056 nan 8.280 nan 0.000 0.538 272 L N 2.897 124.388 121.223 0.446 0.000 2.307 272 L HA 0.551 4.891 4.340 0.000 0.000 0.282 272 L C -1.232 175.780 176.870 0.237 0.000 1.051 272 L CA -0.119 54.964 54.840 0.404 0.000 0.804 272 L CB 0.395 42.613 42.059 0.265 0.000 1.197 272 L HN 0.623 nan 8.230 nan 0.000 0.431 273 I N 5.217 125.917 120.570 0.216 0.000 2.439 273 I HA 0.596 4.767 4.170 0.000 0.000 0.285 273 I C -0.401 175.852 176.117 0.227 0.000 1.021 273 I CA -0.396 60.997 61.300 0.154 0.000 1.091 273 I CB 1.763 39.798 38.000 0.058 0.000 1.242 273 I HN 0.835 nan 8.210 nan 0.000 0.439 274 A N 6.930 129.821 122.820 0.118 0.000 2.312 274 A HA 0.930 5.251 4.320 0.000 0.000 0.328 274 A C -0.942 176.691 177.584 0.082 0.000 1.158 274 A CA -0.292 51.766 52.037 0.035 0.000 0.821 274 A CB 0.734 19.648 19.000 -0.143 0.000 1.170 274 A HN 0.623 nan 8.150 nan 0.000 0.490 275 F N -0.266 119.645 119.950 -0.066 0.000 2.645 275 F HA 0.820 5.347 4.527 0.001 0.000 0.310 275 F C -0.372 175.368 175.800 -0.099 0.000 1.102 275 F CA -0.543 57.393 58.000 -0.107 0.000 0.952 275 F CB 1.589 40.495 39.000 -0.157 0.000 1.326 275 F HN 0.791 nan 8.300 nan 0.000 0.456 276 S N 0.462 116.230 115.700 0.112 0.000 2.543 276 S HA 0.665 5.136 4.470 0.000 0.000 0.273 276 S C -1.586 173.074 174.600 0.099 0.000 1.152 276 S CA -0.767 57.483 58.200 0.082 0.000 0.910 276 S CB 1.103 64.258 63.200 -0.075 0.000 1.105 276 S HN 0.845 nan 8.310 nan 0.000 0.465 277 S N 2.967 118.747 115.700 0.135 0.000 2.554 277 S HA 0.765 5.235 4.470 0.000 0.000 0.278 277 S C 0.380 174.974 174.600 -0.011 0.000 1.242 277 S CA -0.751 57.507 58.200 0.097 0.000 1.051 277 S CB 0.414 63.728 63.200 0.190 0.000 0.986 277 S HN 0.924 nan 8.310 nan 0.000 0.502 278 I N -1.135 119.390 120.570 -0.076 0.000 3.445 278 I HA 0.662 4.832 4.170 0.000 0.000 0.303 278 I C -1.156 174.926 176.117 -0.058 0.000 1.129 278 I CA -1.388 59.884 61.300 -0.046 0.000 0.989 278 I CB 1.667 39.658 38.000 -0.016 0.000 1.314 278 I HN 0.274 nan 8.210 nan 0.000 0.488 279 K N 1.413 121.815 120.400 0.003 0.000 2.206 279 K HA 0.440 4.760 4.320 0.000 0.000 0.264 279 K C -1.780 174.899 176.600 0.131 0.000 0.967 279 K CA -0.379 55.919 56.287 0.019 0.000 0.844 279 K CB 2.294 34.795 32.500 0.002 0.000 1.099 279 K HN 0.518 nan 8.250 nan 0.000 0.441 280 F N 4.323 124.235 119.950 -0.064 0.000 2.564 280 F HA 0.121 4.649 4.527 0.001 0.000 0.361 280 F C 0.577 176.373 175.800 -0.008 0.000 1.161 280 F CA -0.535 57.448 58.000 -0.027 0.000 1.198 280 F CB -0.229 38.740 39.000 -0.050 0.000 1.424 280 F HN 0.457 nan 8.300 nan 0.000 0.517 281 V N 0.215 119.954 119.914 -0.291 0.000 0.414 281 V HA -0.431 3.689 4.120 0.000 0.000 0.092 281 V C 1.593 177.615 176.094 -0.120 0.000 2.653 281 V CA 1.827 63.953 62.300 -0.289 0.000 3.769 281 V CB -2.193 29.349 31.823 -0.467 0.000 1.032 281 V HN 0.713 nan 8.190 nan 0.000 1.086 282 S N 2.805 118.467 115.700 -0.062 0.000 2.071 282 S HA 0.269 4.739 4.470 0.000 0.000 0.187 282 S C 0.747 175.345 174.600 -0.003 0.000 1.376 282 S CA 0.786 58.983 58.200 -0.004 0.000 1.398 282 S CB -0.056 63.158 63.200 0.023 0.000 0.641 282 S HN 1.543 nan 8.310 nan 0.000 0.392 283 N N -1.041 117.663 118.700 0.007 0.000 2.361 283 N HA 0.159 4.900 4.740 0.000 0.000 0.253 283 N C -1.172 174.313 175.510 -0.042 0.000 1.413 283 N CA -0.373 52.668 53.050 -0.014 0.000 0.821 283 N CB -0.254 38.229 38.487 -0.005 0.000 1.380 283 N HN 0.406 nan 8.380 nan 0.000 0.493 284 E N 2.197 122.375 120.200 -0.037 0.000 2.376 284 E HA 0.207 4.557 4.350 0.000 0.000 0.266 284 E C -2.223 174.275 176.600 -0.170 0.000 1.009 284 E CA -1.211 55.138 56.400 -0.085 0.000 0.902 284 E CB 0.989 30.678 29.700 -0.020 0.000 0.972 284 E HN 0.254 nan 8.360 nan 0.000 0.439 285 P HA 0.091 nan 4.420 nan 0.000 0.271 285 P C -0.604 176.404 177.300 -0.486 0.000 1.216 285 P CA -0.291 62.538 63.100 -0.451 0.000 0.776 285 P CB 0.465 31.752 31.700 -0.687 0.000 0.881 286 L N 4.298 125.259 121.223 -0.436 0.000 2.333 286 L HA 0.407 4.747 4.340 0.000 0.000 0.280 286 L C -0.750 175.816 176.870 -0.506 0.000 1.004 286 L CA -0.361 54.215 54.840 -0.439 0.000 0.820 286 L CB 0.710 42.610 42.059 -0.265 0.000 1.247 286 L HN 0.362 nan 8.230 nan 0.000 0.416 287 H N 6.079 125.056 119.070 -0.155 0.000 2.594 287 H HA 0.377 4.933 4.556 0.001 0.000 0.304 287 H C -0.785 174.422 175.328 -0.203 0.000 1.068 287 H CA -0.696 55.243 56.048 -0.182 0.000 1.308 287 H CB 1.141 30.759 29.762 -0.239 0.000 1.409 287 H HN 0.422 nan 8.280 nan 0.000 0.460 288 L N 4.734 125.914 121.223 -0.072 0.000 2.331 288 L HA 0.176 4.517 4.340 0.000 0.000 0.278 288 L C 0.284 177.140 176.870 -0.024 0.000 1.106 288 L CA 0.225 55.013 54.840 -0.087 0.000 0.824 288 L CB 0.415 42.411 42.059 -0.104 0.000 1.142 288 L HN 0.456 nan 8.230 nan 0.000 0.443 289 I N 4.660 125.223 120.570 -0.010 0.000 2.533 289 I HA 0.432 4.602 4.170 0.000 0.000 0.290 289 I C -0.273 175.872 176.117 0.048 0.000 1.056 289 I CA -0.378 60.937 61.300 0.025 0.000 1.057 289 I CB 2.074 40.089 38.000 0.024 0.000 1.240 289 I HN 0.465 nan 8.210 nan 0.000 0.423 290 I N 4.712 125.283 120.570 0.003 0.000 2.404 290 I HA 0.316 4.486 4.170 0.000 0.000 0.293 290 I C -0.803 175.325 176.117 0.019 0.000 0.992 290 I CA -0.437 60.841 61.300 -0.037 0.000 1.149 290 I CB 2.148 39.970 38.000 -0.295 0.000 1.315 290 I HN 0.438 nan 8.210 nan 0.000 0.446 291 D N 7.904 128.364 120.400 0.099 0.000 2.542 291 D HA 0.508 5.149 4.640 0.000 0.000 0.252 291 D C -1.418 175.004 176.300 0.204 0.000 1.222 291 D CA -0.209 53.885 54.000 0.158 0.000 0.895 291 D CB 1.157 42.083 40.800 0.209 0.000 1.207 291 D HN 0.293 nan 8.370 nan 0.000 0.558 292 L N 2.437 123.775 121.223 0.192 0.000 2.341 292 L HA 0.519 4.859 4.340 0.000 0.000 0.278 292 L C 0.622 177.568 176.870 0.125 0.000 1.005 292 L CA -0.956 53.988 54.840 0.173 0.000 0.818 292 L CB 1.987 44.133 42.059 0.144 0.000 1.259 292 L HN 0.409 nan 8.230 nan 0.000 0.418 293 S N 0.619 116.314 115.700 -0.010 0.000 2.617 293 S HA 0.264 4.734 4.470 0.000 0.000 0.269 293 S C 0.716 175.274 174.600 -0.070 0.000 1.292 293 S CA -0.610 57.410 58.200 -0.301 0.000 1.010 293 S CB 1.083 64.080 63.200 -0.338 0.000 0.944 293 S HN 0.735 nan 8.310 nan 0.000 0.536 294 N N 1.283 119.962 118.700 -0.035 0.000 2.058 294 N HA -0.303 4.437 4.740 0.000 0.000 0.200 294 N C 1.774 177.300 175.510 0.027 0.000 1.033 294 N CA 1.984 55.067 53.050 0.055 0.000 0.880 294 N CB -0.396 38.138 38.487 0.078 0.000 1.069 294 N HN 0.898 nan 8.380 nan 0.000 0.461 295 E N 0.836 121.040 120.200 0.008 0.000 2.113 295 E HA -0.354 3.996 4.350 0.000 0.000 0.210 295 E C 2.018 178.635 176.600 0.028 0.000 1.040 295 E CA 1.799 58.209 56.400 0.016 0.000 0.847 295 E CB -0.015 29.691 29.700 0.010 0.000 0.755 295 E HN 0.427 nan 8.360 nan 0.000 0.459 296 Q N -0.098 119.723 119.800 0.034 0.000 2.084 296 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 296 Q C 2.485 178.524 176.000 0.066 0.000 0.978 296 Q CA 1.338 57.179 55.803 0.063 0.000 0.844 296 Q CB -0.132 28.662 28.738 0.093 0.000 0.898 296 Q HN 0.394 nan 8.270 nan 0.000 0.426 297 L N 0.723 121.979 121.223 0.055 0.000 2.263 297 L HA -0.226 4.114 4.340 0.000 0.000 0.216 297 L C 2.287 179.169 176.870 0.021 0.000 1.111 297 L CA 1.190 56.051 54.840 0.036 0.000 0.773 297 L CB -0.468 41.597 42.059 0.010 0.000 0.906 297 L HN 0.306 nan 8.230 nan 0.000 0.439 298 S N -0.158 115.557 115.700 0.024 0.000 2.427 298 S HA -0.085 4.385 4.470 0.000 0.000 0.224 298 S C 1.764 176.375 174.600 0.019 0.000 1.047 298 S CA 0.475 58.685 58.200 0.017 0.000 0.953 298 S CB -0.104 63.106 63.200 0.018 0.000 0.824 298 S HN 0.358 nan 8.310 nan 0.000 0.502 299 K N 1.757 122.173 120.400 0.027 0.000 2.063 299 K HA 0.100 4.420 4.320 0.000 0.000 0.208 299 K C 0.857 177.471 176.600 0.023 0.000 1.048 299 K CA 0.967 57.270 56.287 0.027 0.000 0.928 299 K CB -0.221 32.302 32.500 0.039 0.000 0.713 299 K HN 0.388 nan 8.250 nan 0.000 0.442 300 R N 0.000 120.518 120.500 0.029 0.000 2.786 300 R HA 0.000 4.340 4.340 0.000 0.000 0.208 300 R CA 0.000 56.111 56.100 0.018 0.000 0.921 300 R CB 0.000 30.302 30.300 0.003 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535