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 1j9w_1_A DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFRVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.372 176.300 0.120 0.000 2.045 4 D CA 0.000 53.976 54.000 -0.039 0.000 0.868 4 D CB 0.000 40.671 40.800 -0.215 0.000 0.688 5 W N 1.011 122.278 121.300 -0.054 0.000 3.536 5 W HA 0.467 5.129 4.660 0.004 0.000 0.301 5 W C -1.152 175.273 176.519 -0.156 0.000 1.092 5 W CA -0.401 56.887 57.345 -0.096 0.000 1.070 5 W CB 0.089 29.332 29.460 -0.361 0.000 1.335 5 W HN 0.348 nan 8.180 nan 0.000 0.565 6 G N 0.620 109.517 108.800 0.162 0.000 2.604 6 G HA2 0.509 4.472 3.960 0.005 0.000 0.242 6 G HA3 0.509 4.472 3.960 0.005 0.000 0.242 6 G C -1.905 172.992 174.900 -0.005 0.000 1.208 6 G CA -0.315 44.673 45.100 -0.187 0.000 0.912 6 G HN 0.466 nan 8.290 nan 0.000 0.502 7 Y N 0.644 121.037 120.300 0.155 0.000 2.588 7 Y HA 0.361 4.913 4.550 0.004 0.000 0.247 7 Y C 0.212 176.168 175.900 0.094 0.000 1.157 7 Y CA -0.578 57.598 58.100 0.127 0.000 1.215 7 Y CB 0.833 39.270 38.460 -0.037 0.000 1.245 7 Y HN 0.211 nan 8.280 nan 0.000 0.534 8 D N 0.018 120.525 120.400 0.178 0.000 2.387 8 D HA 0.024 4.666 4.640 0.005 0.000 0.251 8 D C 0.989 177.363 176.300 0.122 0.000 1.141 8 D CA -0.103 53.991 54.000 0.157 0.000 0.987 8 D CB 0.727 41.588 40.800 0.102 0.000 1.116 8 D HN 0.022 nan 8.370 nan 0.000 0.491 9 D N 0.263 120.723 120.400 0.099 0.000 2.192 9 D HA -0.241 4.402 4.640 0.005 0.000 0.189 9 D C 1.565 177.896 176.300 0.051 0.000 1.007 9 D CA 1.588 55.625 54.000 0.063 0.000 0.859 9 D CB 0.163 40.994 40.800 0.052 0.000 0.936 9 D HN 0.286 nan 8.370 nan 0.000 0.447 10 K N 0.345 120.780 120.400 0.059 0.000 2.167 10 K HA -0.083 4.240 4.320 0.005 0.000 0.203 10 K C 1.250 177.900 176.600 0.083 0.000 1.052 10 K CA 0.950 57.272 56.287 0.058 0.000 0.956 10 K CB 0.266 32.796 32.500 0.050 0.000 0.735 10 K HN 0.094 nan 8.250 nan 0.000 0.451 11 N N -1.001 117.763 118.700 0.106 0.000 2.187 11 N HA 0.085 4.828 4.740 0.005 0.000 0.212 11 N C 0.386 176.046 175.510 0.250 0.000 1.152 11 N CA -0.157 53.000 53.050 0.178 0.000 0.872 11 N CB 0.298 38.877 38.487 0.154 0.000 1.025 11 N HN 0.064 nan 8.380 nan 0.000 0.514 12 G N 1.141 109.997 108.800 0.095 0.000 2.588 12 G HA2 0.258 4.220 3.960 0.005 0.000 0.278 12 G HA3 0.258 4.220 3.960 0.005 0.000 0.278 12 G C -1.438 173.102 174.900 -0.601 0.000 1.307 12 G CA -1.065 43.993 45.100 -0.070 0.000 1.016 12 G HN -0.060 nan 8.290 nan 0.000 0.503 13 P HA -0.154 nan 4.420 nan 0.000 0.218 13 P C 1.613 178.496 177.300 -0.696 0.000 1.154 13 P CA 1.438 63.585 63.100 -1.588 0.000 0.872 13 P CB 0.188 31.314 31.700 -0.956 0.000 0.790 14 E N -0.855 119.142 120.200 -0.339 0.000 2.347 14 E HA -0.129 4.224 4.350 0.005 0.000 0.196 14 E C 1.595 178.160 176.600 -0.059 0.000 1.008 14 E CA 0.880 57.191 56.400 -0.148 0.000 0.852 14 E CB -0.505 29.142 29.700 -0.088 0.000 0.783 14 E HN 0.441 nan 8.360 nan 0.000 0.505 15 Q N -0.902 118.875 119.800 -0.039 0.000 2.408 15 Q HA -0.008 4.335 4.340 0.005 0.000 0.205 15 Q C 1.592 177.724 176.000 0.220 0.000 0.919 15 Q CA 0.171 56.022 55.803 0.080 0.000 0.932 15 Q CB -0.267 28.533 28.738 0.103 0.000 1.058 15 Q HN 0.363 nan 8.270 nan 0.000 0.517 16 W N 1.994 123.328 121.300 0.056 0.000 2.392 16 W HA -0.090 4.573 4.660 0.005 0.000 0.279 16 W C 2.334 178.918 176.519 0.108 0.000 1.225 16 W CA 1.284 58.680 57.345 0.085 0.000 1.233 16 W CB -1.107 28.349 29.460 -0.008 0.000 1.122 16 W HN 0.281 nan 8.180 nan 0.000 0.561 17 S N 0.319 116.181 115.700 0.271 0.000 2.399 17 S HA -0.209 4.264 4.470 0.005 0.000 0.231 17 S C 1.762 176.429 174.600 0.111 0.000 1.022 17 S CA 1.302 59.604 58.200 0.171 0.000 0.983 17 S CB -0.457 62.808 63.200 0.109 0.000 0.803 17 S HN 0.283 nan 8.310 nan 0.000 0.480 18 K N 0.420 120.882 120.400 0.104 0.000 2.032 18 K HA -0.143 4.180 4.320 0.005 0.000 0.218 18 K C 1.804 178.399 176.600 -0.009 0.000 1.054 18 K CA 1.753 58.072 56.287 0.052 0.000 0.941 18 K CB -0.435 32.103 32.500 0.063 0.000 0.720 18 K HN 0.321 nan 8.250 nan 0.000 0.449 19 L N -1.144 120.050 121.223 -0.047 0.000 2.408 19 L HA 0.063 4.406 4.340 0.005 0.000 0.215 19 L C 0.128 176.643 176.870 -0.593 0.000 1.081 19 L CA 1.003 55.654 54.840 -0.315 0.000 0.840 19 L CB 0.120 41.941 42.059 -0.397 0.000 1.002 19 L HN 0.100 nan 8.230 nan 0.000 0.468 20 Y N -0.826 119.458 120.300 -0.027 0.000 2.749 20 Y HA 0.359 4.912 4.550 0.004 0.000 0.343 20 Y C -1.818 174.078 175.900 -0.008 0.000 1.015 20 Y CA -1.962 56.099 58.100 -0.064 0.000 1.270 20 Y CB 0.707 39.059 38.460 -0.180 0.000 1.097 20 Y HN -0.024 nan 8.280 nan 0.000 0.571 21 P HA -0.011 nan 4.420 nan 0.000 0.245 21 P C 1.455 178.805 177.300 0.084 0.000 1.206 21 P CA 0.534 63.677 63.100 0.071 0.000 0.781 21 P CB 0.433 32.152 31.700 0.033 0.000 0.994 22 I N 0.003 120.633 120.570 0.100 0.000 2.676 22 I HA -0.118 4.055 4.170 0.005 0.000 0.259 22 I C 2.003 178.181 176.117 0.101 0.000 1.194 22 I CA 0.568 61.926 61.300 0.097 0.000 1.473 22 I CB -0.659 37.406 38.000 0.108 0.000 1.096 22 I HN -0.132 nan 8.210 nan 0.000 0.443 23 A N 0.487 123.381 122.820 0.123 0.000 1.927 23 A HA -0.290 4.033 4.320 0.005 0.000 0.220 23 A C 1.783 179.431 177.584 0.107 0.000 1.185 23 A CA 2.339 54.462 52.037 0.143 0.000 0.639 23 A CB -1.221 17.909 19.000 0.216 0.000 0.820 23 A HN 0.653 nan 8.150 nan 0.000 0.451 24 N N -0.136 118.616 118.700 0.087 0.000 2.410 24 N HA 0.342 5.085 4.740 0.005 0.000 0.231 24 N C 0.700 176.246 175.510 0.060 0.000 1.172 24 N CA 0.114 53.202 53.050 0.063 0.000 0.849 24 N CB 0.342 38.860 38.487 0.051 0.000 1.116 24 N HN 0.503 nan 8.380 nan 0.000 0.485 25 G N -0.074 108.769 108.800 0.071 0.000 2.516 25 G HA2 0.001 3.963 3.960 0.005 0.000 0.276 25 G HA3 0.001 3.963 3.960 0.005 0.000 0.276 25 G C 0.738 175.678 174.900 0.067 0.000 1.390 25 G CA -0.388 44.753 45.100 0.069 0.000 1.050 25 G HN 0.211 nan 8.290 nan 0.000 0.519 26 N N -0.669 118.074 118.700 0.070 0.000 2.282 26 N HA -0.011 4.731 4.740 0.005 0.000 0.185 26 N C 0.267 175.832 175.510 0.091 0.000 1.099 26 N CA 0.260 53.351 53.050 0.068 0.000 0.878 26 N CB 0.393 38.916 38.487 0.059 0.000 0.993 26 N HN 0.400 nan 8.380 nan 0.000 0.481 27 N N 0.607 119.376 118.700 0.115 0.000 2.535 27 N HA 0.117 4.859 4.740 0.005 0.000 0.294 27 N C -0.584 175.042 175.510 0.194 0.000 1.408 27 N CA -0.179 52.969 53.050 0.163 0.000 0.927 27 N CB 0.697 39.283 38.487 0.165 0.000 1.276 27 N HN -0.020 nan 8.380 nan 0.000 0.505 28 Q N 0.137 120.029 119.800 0.154 0.000 2.306 28 Q HA 0.407 4.750 4.340 0.005 0.000 0.241 28 Q C -0.019 176.081 176.000 0.167 0.000 0.948 28 Q CA 0.195 56.091 55.803 0.154 0.000 0.886 28 Q CB 1.524 30.325 28.738 0.106 0.000 1.227 28 Q HN 0.196 nan 8.270 nan 0.000 0.457 29 S N 1.380 117.181 115.700 0.167 0.000 2.798 29 S HA 0.587 5.060 4.470 0.005 0.000 0.312 29 S C -2.456 172.098 174.600 -0.077 0.000 1.122 29 S CA -1.194 57.052 58.200 0.078 0.000 0.949 29 S CB 1.166 64.513 63.200 0.244 0.000 1.235 29 S HN 0.521 nan 8.310 nan 0.000 0.552 30 P HA -0.099 nan 4.420 nan 0.000 0.275 30 P C -0.539 176.518 177.300 -0.406 0.000 1.195 30 P CA 0.188 62.852 63.100 -0.726 0.000 0.779 30 P CB -0.052 30.931 31.700 -1.195 0.000 0.793 31 V N -2.924 116.721 119.914 -0.449 0.000 3.019 31 V HA 0.584 4.707 4.120 0.005 0.000 0.317 31 V C -0.185 175.752 176.094 -0.261 0.000 1.094 31 V CA -1.106 60.989 62.300 -0.340 0.000 1.000 31 V CB 1.667 33.186 31.823 -0.506 0.000 1.060 31 V HN 0.423 nan 8.190 nan 0.000 0.443 32 D N 1.215 121.482 120.400 -0.222 0.000 2.317 32 D HA 0.350 4.993 4.640 0.005 0.000 0.252 32 D C -0.286 175.863 176.300 -0.253 0.000 1.174 32 D CA -0.009 53.876 54.000 -0.191 0.000 0.866 32 D CB 0.619 41.330 40.800 -0.149 0.000 1.127 32 D HN 0.605 nan 8.370 nan 0.000 0.467 33 I N 4.525 124.910 120.570 -0.308 0.000 2.294 33 I HA 0.076 4.249 4.170 0.005 0.000 0.295 33 I C 0.517 176.434 176.117 -0.333 0.000 1.098 33 I CA -0.398 60.638 61.300 -0.440 0.000 1.277 33 I CB 0.335 37.854 38.000 -0.803 0.000 1.434 33 I HN 0.136 nan 8.210 nan 0.000 0.498 34 K N 4.652 124.914 120.400 -0.230 0.000 2.363 34 K HA 0.067 4.390 4.320 0.005 0.000 0.289 34 K C 1.435 177.960 176.600 -0.125 0.000 1.063 34 K CA -0.053 56.146 56.287 -0.146 0.000 0.967 34 K CB 0.554 32.992 32.500 -0.104 0.000 0.987 34 K HN 0.643 nan 8.250 nan 0.000 0.473 35 T N -1.864 112.647 114.554 -0.071 0.000 2.962 35 T HA -0.155 4.198 4.350 0.005 0.000 0.270 35 T C 1.692 176.412 174.700 0.033 0.000 1.088 35 T CA 1.284 63.399 62.100 0.025 0.000 1.127 35 T CB -0.093 68.856 68.868 0.136 0.000 0.883 35 T HN 0.459 nan 8.240 nan 0.000 0.493 36 S N 0.545 116.250 115.700 0.008 0.000 2.650 36 S HA 0.188 4.660 4.470 0.005 0.000 0.219 36 S C 1.034 175.631 174.600 -0.005 0.000 0.960 36 S CA -0.294 57.911 58.200 0.009 0.000 0.925 36 S CB -0.262 62.941 63.200 0.005 0.000 0.775 36 S HN 0.686 nan 8.310 nan 0.000 0.525 37 E N 1.590 121.779 120.200 -0.019 0.000 2.758 37 E HA 0.101 4.454 4.350 0.005 0.000 0.215 37 E C -0.405 176.182 176.600 -0.022 0.000 0.985 37 E CA -0.124 56.262 56.400 -0.023 0.000 1.102 37 E CB 1.070 30.748 29.700 -0.037 0.000 1.042 37 E HN 0.672 nan 8.360 nan 0.000 0.480 38 T N -0.881 113.667 114.554 -0.010 0.000 2.899 38 T HA 0.491 4.844 4.350 0.005 0.000 0.295 38 T C 0.213 174.922 174.700 0.014 0.000 1.033 38 T CA -0.692 61.415 62.100 0.012 0.000 1.084 38 T CB 1.395 70.303 68.868 0.068 0.000 0.979 38 T HN 0.021 nan 8.240 nan 0.000 0.532 39 K N 1.606 122.019 120.400 0.022 0.000 2.213 39 K HA 0.333 4.656 4.320 0.005 0.000 0.270 39 K C -0.080 176.536 176.600 0.025 0.000 1.002 39 K CA -0.905 55.398 56.287 0.026 0.000 0.868 39 K CB 0.363 32.879 32.500 0.027 0.000 1.093 39 K HN 0.922 nan 8.250 nan 0.000 0.454 40 H N 1.348 120.358 119.070 -0.100 0.000 2.771 40 H HA 0.244 4.803 4.556 0.005 0.000 0.364 40 H C -1.131 174.132 175.328 -0.109 0.000 1.133 40 H CA 0.704 56.661 56.048 -0.153 0.000 1.423 40 H CB 1.269 30.939 29.762 -0.155 0.000 1.425 40 H HN 0.785 nan 8.280 nan 0.000 0.606 41 D N 1.845 122.377 120.400 0.221 0.000 2.629 41 D HA 0.071 4.714 4.640 0.005 0.000 0.250 41 D C 1.171 177.559 176.300 0.146 0.000 1.126 41 D CA -0.142 53.934 54.000 0.126 0.000 0.852 41 D CB 1.556 42.367 40.800 0.018 0.000 1.335 41 D HN 0.698 nan 8.370 nan 0.000 0.518 42 T N 0.285 114.883 114.554 0.073 0.000 2.708 42 T HA -0.194 4.159 4.350 0.005 0.000 0.266 42 T C 1.737 176.456 174.700 0.032 0.000 1.037 42 T CA 1.840 63.963 62.100 0.039 0.000 1.146 42 T CB -0.354 68.517 68.868 0.004 0.000 0.865 42 T HN 0.302 nan 8.240 nan 0.000 0.435 43 S N 1.453 117.168 115.700 0.025 0.000 2.481 43 S HA 0.180 4.653 4.470 0.005 0.000 0.231 43 S C 0.900 175.514 174.600 0.023 0.000 0.996 43 S CA -0.229 57.983 58.200 0.020 0.000 0.942 43 S CB -1.075 62.135 63.200 0.017 0.000 0.768 43 S HN 0.573 nan 8.310 nan 0.000 0.520 44 L N 2.455 123.692 121.223 0.023 0.000 2.562 44 L HA 0.292 4.635 4.340 0.005 0.000 0.271 44 L C 0.988 177.895 176.870 0.061 0.000 1.167 44 L CA -0.148 54.722 54.840 0.050 0.000 0.917 44 L CB -0.391 41.685 42.059 0.028 0.000 1.187 44 L HN 0.367 nan 8.230 nan 0.000 0.482 45 K N 5.863 126.302 120.400 0.065 0.000 2.138 45 K HA 0.459 4.782 4.320 0.005 0.000 0.251 45 K C -2.444 174.225 176.600 0.115 0.000 1.015 45 K CA -1.454 54.870 56.287 0.061 0.000 0.917 45 K CB -0.651 31.871 32.500 0.036 0.000 1.021 45 K HN 0.393 nan 8.250 nan 0.000 0.485 46 P HA 0.164 nan 4.420 nan 0.000 0.271 46 P C -0.380 176.956 177.300 0.060 0.000 1.216 46 P CA -0.612 62.555 63.100 0.112 0.000 0.776 46 P CB 0.268 32.000 31.700 0.054 0.000 0.881 47 I N 1.700 122.296 120.570 0.044 0.000 2.618 47 I HA 0.057 4.229 4.170 0.005 0.000 0.284 47 I C 0.945 177.017 176.117 -0.076 0.000 1.146 47 I CA 0.699 61.942 61.300 -0.096 0.000 1.425 47 I CB -0.028 37.836 38.000 -0.227 0.000 1.383 47 I HN 0.306 nan 8.210 nan 0.000 0.562 48 S N 6.752 122.396 115.700 -0.094 0.000 2.561 48 S HA 0.689 5.162 4.470 0.005 0.000 0.303 48 S C -0.763 173.726 174.600 -0.184 0.000 1.110 48 S CA -0.594 57.538 58.200 -0.112 0.000 1.034 48 S CB 1.124 64.276 63.200 -0.079 0.000 1.010 48 S HN 0.401 nan 8.310 nan 0.000 0.482 49 V N 2.396 122.152 119.914 -0.262 0.000 2.487 49 V HA 0.853 4.976 4.120 0.005 0.000 0.298 49 V C -0.175 175.611 176.094 -0.513 0.000 1.028 49 V CA -0.537 61.468 62.300 -0.492 0.000 0.860 49 V CB 1.401 32.784 31.823 -0.732 0.000 0.991 49 V HN 0.738 nan 8.190 nan 0.000 0.427 50 S N 4.175 119.567 115.700 -0.514 0.000 2.539 50 S HA 0.688 5.161 4.470 0.005 0.000 0.235 50 S C -1.339 173.169 174.600 -0.153 0.000 1.326 50 S CA -0.348 57.681 58.200 -0.285 0.000 1.183 50 S CB 0.027 63.150 63.200 -0.127 0.000 1.073 50 S HN 0.678 nan 8.310 nan 0.000 0.480 51 Y N 2.331 122.610 120.300 -0.035 0.000 2.387 51 Y HA 0.528 5.081 4.550 0.004 0.000 0.336 51 Y C 0.498 176.405 175.900 0.011 0.000 1.067 51 Y CA -1.847 56.234 58.100 -0.031 0.000 1.114 51 Y CB 0.795 39.204 38.460 -0.085 0.000 1.208 51 Y HN 0.480 nan 8.280 nan 0.000 0.458 52 N N 4.714 123.549 118.700 0.226 0.000 2.425 52 N HA 0.256 4.999 4.740 0.005 0.000 0.268 52 N C -2.017 173.632 175.510 0.232 0.000 0.991 52 N CA -2.529 50.626 53.050 0.174 0.000 0.931 52 N CB 1.762 40.332 38.487 0.138 0.000 1.130 52 N HN 0.243 nan 8.380 nan 0.000 0.493 53 P HA -0.103 nan 4.420 nan 0.000 0.219 53 P C 0.576 177.999 177.300 0.205 0.000 1.146 53 P CA 0.872 64.103 63.100 0.218 0.000 0.808 53 P CB 0.205 31.980 31.700 0.125 0.000 0.779 54 A N 0.015 122.928 122.820 0.155 0.000 2.235 54 A HA -0.001 4.321 4.320 0.005 0.000 0.208 54 A C 1.907 179.579 177.584 0.147 0.000 1.172 54 A CA 1.417 53.528 52.037 0.123 0.000 0.786 54 A CB -1.428 17.627 19.000 0.091 0.000 0.804 54 A HN 0.366 nan 8.150 nan 0.000 0.479 55 T N -2.840 111.850 114.554 0.227 0.000 3.100 55 T HA 0.482 4.835 4.350 0.005 0.000 0.253 55 T C 0.875 175.711 174.700 0.226 0.000 1.118 55 T CA 0.394 62.654 62.100 0.266 0.000 1.058 55 T CB -0.363 68.718 68.868 0.355 0.000 0.953 55 T HN 0.544 nan 8.240 nan 0.000 0.515 56 A N 1.163 124.034 122.820 0.085 0.000 2.445 56 A HA 0.504 4.827 4.320 0.005 0.000 0.242 56 A C 1.226 178.706 177.584 -0.173 0.000 1.075 56 A CA -0.211 51.562 52.037 -0.441 0.000 0.777 56 A CB 0.460 19.353 19.000 -0.178 0.000 1.013 56 A HN 0.423 nan 8.150 nan 0.000 0.493 57 K N 0.023 120.297 120.400 -0.209 0.000 2.735 57 K HA 0.201 4.524 4.320 0.005 0.000 0.197 57 K C -0.057 176.542 176.600 -0.002 0.000 1.468 57 K CA 0.612 56.870 56.287 -0.047 0.000 1.109 57 K CB 0.553 33.043 32.500 -0.017 0.000 1.732 57 K HN 0.829 nan 8.250 nan 0.000 0.541 58 E N 0.776 120.958 120.200 -0.029 0.000 2.381 58 E HA 0.226 4.578 4.350 0.005 0.000 0.286 58 E C -1.928 174.628 176.600 -0.075 0.000 0.960 58 E CA -0.474 55.927 56.400 0.002 0.000 0.793 58 E CB 1.888 31.588 29.700 -0.000 0.000 1.225 58 E HN 0.217 nan 8.360 nan 0.000 0.420 59 I N 5.466 126.011 120.570 -0.042 0.000 2.353 59 I HA 0.476 4.649 4.170 0.005 0.000 0.293 59 I C -1.071 175.023 176.117 -0.038 0.000 0.992 59 I CA -0.553 60.677 61.300 -0.117 0.000 1.268 59 I CB 0.567 38.500 38.000 -0.112 0.000 1.387 59 I HN 0.496 nan 8.210 nan 0.000 0.478 60 I N 7.049 127.606 120.570 -0.021 0.000 2.533 60 I HA 0.293 4.466 4.170 0.005 0.000 0.290 60 I C -0.606 175.526 176.117 0.026 0.000 1.056 60 I CA -0.796 60.498 61.300 -0.010 0.000 1.057 60 I CB 1.830 39.815 38.000 -0.026 0.000 1.240 60 I HN 0.523 nan 8.210 nan 0.000 0.423 61 N N 5.711 124.412 118.700 0.002 0.000 2.414 61 N HA 0.176 4.919 4.740 0.005 0.000 0.256 61 N C 0.023 175.503 175.510 -0.050 0.000 1.029 61 N CA -0.295 52.755 53.050 0.001 0.000 0.948 61 N CB 1.747 40.221 38.487 -0.021 0.000 1.102 61 N HN 0.502 nan 8.380 nan 0.000 0.496 62 V N 1.800 121.646 119.914 -0.113 0.000 3.099 62 V HA 0.487 4.609 4.120 0.005 0.000 0.356 62 V C 1.251 177.218 176.094 -0.212 0.000 1.364 62 V CA 0.365 62.565 62.300 -0.167 0.000 1.229 62 V CB -0.341 31.360 31.823 -0.205 0.000 1.227 62 V HN 0.754 nan 8.190 nan 0.000 0.493 63 G N 2.514 111.224 108.800 -0.151 0.000 2.640 63 G HA2 -0.407 3.556 3.960 0.005 0.000 0.226 63 G HA3 -0.407 3.556 3.960 0.005 0.000 0.226 63 G C 0.737 175.585 174.900 -0.087 0.000 1.222 63 G CA 1.258 46.295 45.100 -0.105 0.000 0.729 63 G HN 1.154 nan 8.290 nan 0.000 0.516 64 H N -0.406 118.570 119.070 -0.157 0.000 2.575 64 H HA 0.727 5.286 4.556 0.005 0.000 0.267 64 H C 1.010 176.272 175.328 -0.110 0.000 0.966 64 H CA 1.127 57.108 56.048 -0.111 0.000 1.165 64 H CB 0.393 30.093 29.762 -0.102 0.000 1.433 64 H HN 0.799 nan 8.280 nan 0.000 0.544 65 S N -0.656 114.770 115.700 -0.455 0.000 2.714 65 S HA 0.487 4.960 4.470 0.005 0.000 0.280 65 S C -1.923 172.659 174.600 -0.030 0.000 1.200 65 S CA -0.554 57.490 58.200 -0.260 0.000 0.900 65 S CB 0.229 63.136 63.200 -0.487 0.000 1.235 65 S HN 0.343 nan 8.310 nan 0.000 0.512 66 F N 0.662 120.535 119.950 -0.129 0.000 2.675 66 F HA 0.949 5.479 4.527 0.004 0.000 0.324 66 F C -0.590 175.128 175.800 -0.137 0.000 1.106 66 F CA -0.930 56.994 58.000 -0.127 0.000 0.970 66 F CB 1.025 39.982 39.000 -0.071 0.000 1.385 66 F HN 0.902 nan 8.300 nan 0.000 0.489 67 R N 0.544 120.949 120.500 -0.158 0.000 2.643 67 R HA 0.761 5.104 4.340 0.005 0.000 0.269 67 R C -2.678 173.416 176.300 -0.344 0.000 1.037 67 R CA -0.986 54.917 56.100 -0.328 0.000 0.894 67 R CB 1.922 32.104 30.300 -0.196 0.000 1.238 67 R HN 0.660 nan 8.270 nan 0.000 0.459 68 V N 3.336 122.869 119.914 -0.635 0.000 2.328 68 V HA 0.299 4.421 4.120 0.005 0.000 0.278 68 V C -0.520 175.372 176.094 -0.337 0.000 1.021 68 V CA -0.892 60.997 62.300 -0.684 0.000 0.838 68 V CB 1.245 32.275 31.823 -1.323 0.000 0.999 68 V HN 0.692 nan 8.190 nan 0.000 0.447 69 N N 3.654 122.250 118.700 -0.174 0.000 2.530 69 N HA 0.512 5.254 4.740 0.005 0.000 0.277 69 N C -0.745 174.764 175.510 -0.003 0.000 1.168 69 N CA -0.041 53.023 53.050 0.024 0.000 0.979 69 N CB 0.959 39.476 38.487 0.050 0.000 1.141 69 N HN 0.379 nan 8.380 nan 0.000 0.459 70 F N -0.061 119.934 119.950 0.075 0.000 2.556 70 F HA 0.294 4.823 4.527 0.004 0.000 0.327 70 F C 0.919 176.801 175.800 0.137 0.000 1.059 70 F CA -0.885 57.181 58.000 0.110 0.000 0.953 70 F CB 0.922 39.969 39.000 0.079 0.000 1.227 70 F HN 0.246 nan 8.300 nan 0.000 0.478 71 E N 1.506 121.875 120.200 0.281 0.000 2.351 71 E HA 0.051 4.403 4.350 0.005 0.000 0.266 71 E C -0.606 176.143 176.600 0.250 0.000 1.031 71 E CA 0.201 56.732 56.400 0.219 0.000 0.911 71 E CB 0.301 30.102 29.700 0.167 0.000 0.986 71 E HN 0.434 nan 8.360 nan 0.000 0.446 72 D N 2.916 123.472 120.400 0.260 0.000 2.788 72 D HA -0.060 4.583 4.640 0.005 0.000 0.289 72 D C 0.326 176.796 176.300 0.284 0.000 1.340 72 D CA -0.297 53.886 54.000 0.305 0.000 0.831 72 D CB -0.304 40.812 40.800 0.527 0.000 1.103 72 D HN 0.389 nan 8.370 nan 0.000 0.476 73 N N 0.889 119.702 118.700 0.189 0.000 2.398 73 N HA -0.036 4.707 4.740 0.005 0.000 0.188 73 N C -0.548 175.027 175.510 0.108 0.000 1.122 73 N CA 0.163 53.306 53.050 0.154 0.000 0.866 73 N CB 0.243 38.797 38.487 0.112 0.000 0.970 73 N HN 0.366 nan 8.380 nan 0.000 0.462 74 D N -1.251 119.193 120.400 0.074 0.000 2.807 74 D HA 0.057 4.699 4.640 0.005 0.000 0.279 74 D C -1.096 175.201 176.300 -0.005 0.000 1.247 74 D CA -0.671 53.344 54.000 0.026 0.000 0.749 74 D CB -0.253 40.571 40.800 0.039 0.000 1.264 74 D HN -0.265 nan 8.370 nan 0.000 0.421 75 N N -0.020 118.666 118.700 -0.024 0.000 2.389 75 N HA 0.149 4.892 4.740 0.005 0.000 0.237 75 N C 1.058 176.572 175.510 0.007 0.000 1.148 75 N CA -0.041 52.986 53.050 -0.038 0.000 0.854 75 N CB 0.030 38.478 38.487 -0.065 0.000 1.115 75 N HN 0.293 nan 8.380 nan 0.000 0.492 76 R N -0.068 120.455 120.500 0.038 0.000 2.081 76 R HA 0.060 4.403 4.340 0.005 0.000 0.235 76 R C 0.017 176.374 176.300 0.095 0.000 1.131 76 R CA 0.891 57.030 56.100 0.065 0.000 0.960 76 R CB 0.146 30.497 30.300 0.085 0.000 0.856 76 R HN -0.021 nan 8.270 nan 0.000 0.436 77 S N 0.856 116.626 115.700 0.117 0.000 2.532 77 S HA 0.323 4.795 4.470 0.005 0.000 0.318 77 S C -0.416 174.312 174.600 0.213 0.000 1.083 77 S CA -0.792 57.537 58.200 0.214 0.000 1.131 77 S CB 1.474 64.764 63.200 0.149 0.000 0.973 77 S HN 0.136 nan 8.310 nan 0.000 0.468 78 V N 1.517 121.540 119.914 0.181 0.000 3.046 78 V HA 0.811 4.934 4.120 0.005 0.000 0.316 78 V C -0.861 175.284 176.094 0.084 0.000 1.104 78 V CA -1.247 61.122 62.300 0.115 0.000 1.006 78 V CB 1.714 33.536 31.823 -0.000 0.000 1.058 78 V HN 0.555 nan 8.190 nan 0.000 0.440 79 L N 2.152 123.384 121.223 0.015 0.000 2.333 79 L HA 0.966 5.308 4.340 0.005 0.000 0.280 79 L C -0.076 176.734 176.870 -0.101 0.000 1.004 79 L CA 0.165 54.903 54.840 -0.170 0.000 0.820 79 L CB 0.781 42.480 42.059 -0.600 0.000 1.247 79 L HN 1.305 nan 8.230 nan 0.000 0.416 80 K N 2.721 123.091 120.400 -0.052 0.000 2.509 80 K HA 0.978 5.301 4.320 0.005 0.000 0.266 80 K C 0.092 176.736 176.600 0.073 0.000 0.987 80 K CA -0.242 56.073 56.287 0.047 0.000 0.868 80 K CB 1.019 nan 32.500 nan 0.000 1.421 80 K HN 1.725 nan 8.250 nan 0.000 0.444 81 G N -0.888 107.991 108.800 0.131 0.000 2.451 81 G HA2 0.425 4.388 3.960 0.005 0.000 0.208 81 G HA3 0.425 4.388 3.960 0.005 0.000 0.208 81 G C 1.296 176.175 174.900 -0.034 0.000 1.248 81 G CA 1.078 46.208 45.100 0.049 0.000 0.989 81 G HN 2.593 nan 8.290 nan 0.000 0.559 82 G N 0.031 108.784 108.800 -0.077 0.000 2.660 82 G HA2 -0.135 3.828 3.960 0.005 0.000 0.321 82 G HA3 -0.135 3.828 3.960 0.005 0.000 0.321 82 G C -0.182 174.612 174.900 -0.176 0.000 1.246 82 G CA 2.182 47.202 45.100 -0.133 0.000 1.000 82 G HN 1.555 nan 8.290 nan 0.000 0.550 83 P HA 0.275 nan 4.420 nan 0.000 0.257 83 P C 0.026 177.113 177.300 -0.355 0.000 1.241 83 P CA 0.342 63.200 63.100 -0.403 0.000 0.816 83 P CB 0.089 31.497 31.700 -0.487 0.000 1.150 84 F N 0.771 120.726 119.950 0.010 0.000 2.422 84 F HA 0.303 4.833 4.527 0.005 0.000 0.333 84 F C 1.943 177.778 175.800 0.059 0.000 1.095 84 F CA -0.681 57.361 58.000 0.069 0.000 1.038 84 F CB 0.704 39.796 39.000 0.154 0.000 1.156 84 F HN -0.238 nan 8.300 nan 0.000 0.483 85 S N -1.020 114.830 115.700 0.250 0.000 2.470 85 S HA 0.065 4.538 4.470 0.005 0.000 0.222 85 S C -0.032 174.625 174.600 0.095 0.000 1.024 85 S CA 0.275 58.553 58.200 0.129 0.000 0.931 85 S CB -0.707 62.543 63.200 0.083 0.000 0.791 85 S HN 0.705 nan 8.310 nan 0.000 0.513 86 D N 1.028 121.487 120.400 0.098 0.000 2.525 86 D HA 0.549 5.192 4.640 0.005 0.000 0.249 86 D C -0.680 175.602 176.300 -0.031 0.000 1.072 86 D CA -0.868 53.120 54.000 -0.019 0.000 1.067 86 D CB 0.955 41.684 40.800 -0.119 0.000 1.282 86 D HN 0.058 nan 8.370 nan 0.000 0.587 87 S N -0.539 115.085 115.700 -0.128 0.000 2.513 87 S HA 0.392 4.865 4.470 0.005 0.000 0.276 87 S C -1.236 173.234 174.600 -0.217 0.000 1.254 87 S CA -0.688 57.447 58.200 -0.108 0.000 1.053 87 S CB -0.215 62.918 63.200 -0.111 0.000 0.958 87 S HN 0.338 nan 8.310 nan 0.000 0.491 88 Y N 2.637 122.757 120.300 -0.301 0.000 2.361 88 Y HA 0.503 5.056 4.550 0.005 0.000 0.332 88 Y C 0.700 176.482 175.900 -0.197 0.000 1.101 88 Y CA -1.046 56.870 58.100 -0.305 0.000 1.137 88 Y CB 1.028 39.262 38.460 -0.377 0.000 1.207 88 Y HN 0.683 nan 8.280 nan 0.000 0.463 89 R N 3.156 123.556 120.500 -0.167 0.000 2.346 89 R HA 0.470 4.813 4.340 0.005 0.000 0.311 89 R C -1.046 175.242 176.300 -0.019 0.000 0.983 89 R CA -0.944 55.030 56.100 -0.211 0.000 0.880 89 R CB 0.720 30.632 30.300 -0.647 0.000 1.100 89 R HN 0.762 nan 8.270 nan 0.000 0.453 90 L N 5.702 126.938 121.223 0.021 0.000 2.485 90 L HA 0.085 4.428 4.340 0.005 0.000 0.275 90 L C -0.139 176.728 176.870 -0.005 0.000 1.207 90 L CA 0.866 55.562 54.840 -0.241 0.000 0.855 90 L CB 0.398 42.109 42.059 -0.579 0.000 1.114 90 L HN 0.864 nan 8.230 nan 0.000 0.485 91 F N 0.632 120.501 119.950 -0.135 0.000 2.815 91 F HA 0.462 4.992 4.527 0.004 0.000 0.328 91 F C -0.215 175.657 175.800 0.120 0.000 0.982 91 F CA -0.022 58.039 58.000 0.101 0.000 1.154 91 F CB -0.221 38.944 39.000 0.273 0.000 0.980 91 F HN 0.479 nan 8.300 nan 0.000 0.603 92 Q N 1.328 120.848 119.800 -0.468 0.000 2.633 92 Q HA 0.530 4.873 4.340 0.005 0.000 0.289 92 Q C -1.395 174.457 176.000 -0.247 0.000 0.940 92 Q CA -0.886 54.812 55.803 -0.174 0.000 0.785 92 Q CB 2.053 30.729 28.738 -0.104 0.000 1.467 92 Q HN 0.289 nan 8.270 nan 0.000 0.401 93 F N -0.923 118.917 119.950 -0.183 0.000 2.577 93 F HA 0.938 5.468 4.527 0.004 0.000 0.318 93 F C -0.605 174.973 175.800 -0.370 0.000 1.065 93 F CA -0.577 57.225 58.000 -0.330 0.000 0.929 93 F CB 1.934 40.763 39.000 -0.284 0.000 1.237 93 F HN 0.878 nan 8.300 nan 0.000 0.468 94 H N -0.347 118.518 119.070 -0.341 0.000 2.933 94 H HA 0.628 5.186 4.556 0.004 0.000 0.310 94 H C -2.243 172.638 175.328 -0.744 0.000 1.351 94 H CA -1.170 54.500 56.048 -0.629 0.000 1.137 94 H CB 1.703 31.195 29.762 -0.451 0.000 1.853 94 H HN 0.654 nan 8.280 nan 0.000 0.539 95 F N -0.126 119.690 119.950 -0.222 0.000 2.593 95 F HA 0.472 5.002 4.527 0.004 0.000 0.320 95 F C 0.303 176.014 175.800 -0.148 0.000 1.060 95 F CA -0.734 57.208 58.000 -0.096 0.000 0.940 95 F CB 1.928 40.891 39.000 -0.063 0.000 1.268 95 F HN 0.384 nan 8.300 nan 0.000 0.475 96 H N -0.141 119.030 119.070 0.167 0.000 2.621 96 H HA 0.458 5.017 4.556 0.005 0.000 0.360 96 H C -1.321 174.162 175.328 0.258 0.000 1.163 96 H CA -0.768 55.266 56.048 -0.024 0.000 1.194 96 H CB 2.503 32.231 29.762 -0.057 0.000 1.649 96 H HN 0.821 nan 8.280 nan 0.000 0.532 97 W N 0.372 121.792 121.300 0.200 0.000 2.923 97 W HA 0.640 5.303 4.660 0.004 0.000 0.373 97 W C -1.109 175.486 176.519 0.125 0.000 1.205 97 W CA -1.149 56.317 57.345 0.201 0.000 1.180 97 W CB 0.478 30.113 29.460 0.292 0.000 1.477 97 W HN 0.747 nan 8.180 nan 0.000 0.581 98 G N -0.372 108.654 108.800 0.377 0.000 3.042 98 G HA2 0.454 4.417 3.960 0.005 0.000 0.278 98 G HA3 0.454 4.417 3.960 0.005 0.000 0.278 98 G C -0.205 174.871 174.900 0.295 0.000 1.371 98 G CA -0.433 44.776 45.100 0.182 0.000 1.009 98 G HN 0.611 nan 8.290 nan 0.000 0.523 99 S N -0.976 114.800 115.700 0.126 0.000 2.436 99 S HA 0.084 4.557 4.470 0.005 0.000 0.228 99 S C 1.320 175.988 174.600 0.113 0.000 1.014 99 S CA 1.242 59.519 58.200 0.127 0.000 0.950 99 S CB -0.238 62.950 63.200 -0.019 0.000 0.784 99 S HN 1.076 nan 8.310 nan 0.000 0.504 100 T N -0.645 113.965 114.554 0.093 0.000 2.907 100 T HA 0.443 4.795 4.350 0.005 0.000 0.290 100 T C 0.371 175.134 174.700 0.104 0.000 1.066 100 T CA -0.906 61.244 62.100 0.082 0.000 1.012 100 T CB 1.069 69.973 68.868 0.060 0.000 1.184 100 T HN -0.188 nan 8.240 nan 0.000 0.522 101 N N 0.493 119.242 118.700 0.082 0.000 2.289 101 N HA -0.062 4.681 4.740 0.005 0.000 0.184 101 N C 1.378 176.948 175.510 0.099 0.000 1.016 101 N CA 0.947 54.050 53.050 0.088 0.000 0.872 101 N CB -0.359 38.161 38.487 0.055 0.000 0.973 101 N HN 0.669 nan 8.380 nan 0.000 0.433 102 E N -0.671 119.582 120.200 0.088 0.000 2.208 102 E HA -0.058 4.294 4.350 0.005 0.000 0.193 102 E C 0.040 176.729 176.600 0.150 0.000 0.988 102 E CA 0.923 57.369 56.400 0.077 0.000 0.828 102 E CB -0.009 29.722 29.700 0.052 0.000 0.763 102 E HN 0.348 nan 8.360 nan 0.000 0.478 103 H N -1.702 117.395 119.070 0.044 0.000 3.093 103 H HA 0.410 4.969 4.556 0.005 0.000 0.311 103 H C 0.271 175.660 175.328 0.102 0.000 1.294 103 H CA -0.210 55.873 56.048 0.058 0.000 1.628 103 H CB 0.436 30.211 29.762 0.020 0.000 1.874 103 H HN 0.011 nan 8.280 nan 0.000 0.574 104 G N 2.219 111.137 108.800 0.197 0.000 2.944 104 G HA2 0.060 4.022 3.960 0.005 0.000 0.223 104 G HA3 0.060 4.022 3.960 0.005 0.000 0.223 104 G C 0.445 175.458 174.900 0.188 0.000 1.071 104 G CA 0.389 45.570 45.100 0.134 0.000 0.806 104 G HN 0.673 nan 8.290 nan 0.000 0.538 105 S N -0.285 115.604 115.700 0.316 0.000 2.580 105 S HA 0.255 4.727 4.470 0.005 0.000 0.266 105 S C 0.790 175.527 174.600 0.228 0.000 1.354 105 S CA 0.411 58.798 58.200 0.311 0.000 1.008 105 S CB 1.950 65.379 63.200 0.381 0.000 0.898 105 S HN 0.312 nan 8.310 nan 0.000 0.555 106 E N 0.422 120.716 120.200 0.157 0.000 2.101 106 E HA 0.122 4.475 4.350 0.005 0.000 0.194 106 E C -0.134 176.432 176.600 -0.057 0.000 0.950 106 E CA -0.041 56.364 56.400 0.008 0.000 0.917 106 E CB -0.219 29.410 29.700 -0.119 0.000 0.963 106 E HN 0.831 nan 8.360 nan 0.000 0.476 107 H N 0.758 119.823 119.070 -0.008 0.000 3.016 107 H HA 0.013 4.571 4.556 0.004 0.000 0.345 107 H C -0.127 175.215 175.328 0.022 0.000 1.066 107 H CA 0.878 56.893 56.048 -0.055 0.000 1.390 107 H CB 0.476 30.184 29.762 -0.089 0.000 1.344 107 H HN 0.096 nan 8.280 nan 0.000 0.605 108 T N -0.662 113.922 114.554 0.050 0.000 2.887 108 T HA 0.594 4.947 4.350 0.005 0.000 0.288 108 T C -0.708 173.985 174.700 -0.012 0.000 1.021 108 T CA -1.078 61.055 62.100 0.054 0.000 1.000 108 T CB 1.281 70.131 68.868 -0.031 0.000 1.034 108 T HN 0.276 nan 8.240 nan 0.000 0.467 109 V N 2.885 122.830 119.914 0.051 0.000 2.357 109 V HA 0.341 4.463 4.120 0.005 0.000 0.284 109 V C -0.157 175.922 176.094 -0.025 0.000 1.018 109 V CA -0.599 61.661 62.300 -0.067 0.000 0.841 109 V CB 0.794 32.608 31.823 -0.015 0.000 0.991 109 V HN 1.135 nan 8.190 nan 0.000 0.437 110 D N 4.586 124.934 120.400 -0.086 0.000 2.686 110 D HA -0.208 4.435 4.640 0.005 0.000 0.235 110 D C 1.363 177.636 176.300 -0.045 0.000 1.160 110 D CA 1.501 55.469 54.000 -0.054 0.000 0.645 110 D CB -0.859 39.931 40.800 -0.016 0.000 1.039 110 D HN 1.378 nan 8.370 nan 0.000 0.423 111 G N -1.911 106.851 108.800 -0.064 0.000 2.184 111 G HA2 -0.358 3.605 3.960 0.005 0.000 0.264 111 G HA3 -0.358 3.605 3.960 0.005 0.000 0.264 111 G C 0.471 175.317 174.900 -0.090 0.000 0.975 111 G CA 0.387 45.440 45.100 -0.079 0.000 0.642 111 G HN 0.585 nan 8.290 nan 0.000 0.536 112 V N 0.973 120.855 119.914 -0.052 0.000 2.432 112 V HA 0.482 4.605 4.120 0.005 0.000 0.275 112 V C 0.493 176.538 176.094 -0.081 0.000 1.043 112 V CA -0.178 62.064 62.300 -0.097 0.000 0.925 112 V CB 1.451 33.227 31.823 -0.079 0.000 0.985 112 V HN 0.341 nan 8.190 nan 0.000 0.466 113 K N 4.358 124.642 120.400 -0.192 0.000 2.182 113 K HA 0.613 4.936 4.320 0.005 0.000 0.262 113 K C -1.241 175.297 176.600 -0.104 0.000 0.957 113 K CA -0.441 55.792 56.287 -0.089 0.000 0.842 113 K CB 1.606 33.908 32.500 -0.330 0.000 1.099 113 K HN 0.507 nan 8.250 nan 0.000 0.438 114 Y N -0.342 120.040 120.300 0.137 0.000 2.654 114 Y HA 0.134 4.687 4.550 0.005 0.000 0.328 114 Y C 1.439 177.458 175.900 0.197 0.000 1.174 114 Y CA -0.385 57.806 58.100 0.152 0.000 1.293 114 Y CB 1.588 40.140 38.460 0.154 0.000 1.464 114 Y HN 0.585 nan 8.280 nan 0.000 0.559 115 S N -0.102 115.799 115.700 0.336 0.000 2.501 115 S HA 0.465 4.937 4.470 0.005 0.000 0.220 115 S C 0.119 174.917 174.600 0.331 0.000 0.997 115 S CA 0.546 58.910 58.200 0.274 0.000 0.919 115 S CB -0.030 63.295 63.200 0.208 0.000 0.778 115 S HN 0.644 nan 8.310 nan 0.000 0.523 116 A N 0.799 123.841 122.820 0.369 0.000 2.515 116 A HA 0.710 5.032 4.320 0.005 0.000 0.292 116 A C -1.637 176.179 177.584 0.386 0.000 1.065 116 A CA -0.779 51.518 52.037 0.433 0.000 0.641 116 A CB 1.021 20.324 19.000 0.505 0.000 1.306 116 A HN 0.138 nan 8.150 nan 0.000 0.441 117 E N -0.150 120.282 120.200 0.387 0.000 2.321 117 E HA 0.529 4.881 4.350 0.005 0.000 0.278 117 E C -1.953 174.777 176.600 0.218 0.000 0.902 117 E CA -0.705 55.861 56.400 0.276 0.000 0.758 117 E CB 1.772 31.597 29.700 0.208 0.000 1.213 117 E HN 1.100 nan 8.360 nan 0.000 0.426 118 L N 4.528 125.879 121.223 0.214 0.000 2.264 118 L HA 0.431 4.774 4.340 0.005 0.000 0.289 118 L C -1.483 175.380 176.870 -0.010 0.000 1.044 118 L CA 0.031 54.887 54.840 0.027 0.000 0.807 118 L CB 0.729 42.862 42.059 0.124 0.000 1.192 118 L HN 0.605 nan 8.230 nan 0.000 0.425 119 H N 3.864 122.765 119.070 -0.282 0.000 2.476 119 H HA 0.587 5.146 4.556 0.004 0.000 0.328 119 H C -0.898 174.222 175.328 -0.346 0.000 1.073 119 H CA -1.237 54.654 56.048 -0.261 0.000 1.229 119 H CB 1.764 31.359 29.762 -0.280 0.000 1.432 119 H HN 0.472 nan 8.280 nan 0.000 0.477 120 V N 2.821 122.692 119.914 -0.071 0.000 2.357 120 V HA 0.507 4.630 4.120 0.005 0.000 0.284 120 V C -0.034 175.858 176.094 -0.336 0.000 1.018 120 V CA -0.675 61.509 62.300 -0.195 0.000 0.841 120 V CB 1.023 32.790 31.823 -0.093 0.000 0.991 120 V HN 0.875 nan 8.190 nan 0.000 0.437 121 A N 4.303 126.754 122.820 -0.615 0.000 2.331 121 A HA 0.881 5.204 4.320 0.005 0.000 0.320 121 A C -0.883 176.216 177.584 -0.809 0.000 1.138 121 A CA -0.485 51.169 52.037 -0.637 0.000 0.790 121 A CB 0.609 19.177 19.000 -0.719 0.000 1.206 121 A HN 0.968 nan 8.150 nan 0.000 0.470 122 H N 1.300 120.316 119.070 -0.091 0.000 2.690 122 H HA 0.681 5.239 4.556 0.004 0.000 0.368 122 H C -0.609 175.005 175.328 0.477 0.000 1.150 122 H CA -0.632 55.521 56.048 0.175 0.000 1.174 122 H CB 1.189 30.939 29.762 -0.019 0.000 1.684 122 H HN 0.855 nan 8.280 nan 0.000 0.538 123 W N 0.897 122.489 121.300 0.486 0.000 2.736 123 W HA 0.456 5.118 4.660 0.003 0.000 0.355 123 W C -0.819 175.782 176.519 0.137 0.000 1.102 123 W CA -0.940 56.586 57.345 0.301 0.000 1.164 123 W CB 1.013 30.502 29.460 0.049 0.000 1.422 123 W HN 0.452 nan 8.180 nan 0.000 0.572 124 N N 1.583 120.431 118.700 0.246 0.000 2.521 124 N HA 0.074 4.817 4.740 0.005 0.000 0.236 124 N C 0.571 176.040 175.510 -0.068 0.000 1.067 124 N CA 0.118 52.950 53.050 -0.362 0.000 0.939 124 N CB 0.768 39.054 38.487 -0.334 0.000 1.201 124 N HN 0.452 nan 8.380 nan 0.000 0.511 125 S N 1.520 116.967 115.700 -0.423 0.000 2.556 125 S HA 0.169 4.642 4.470 0.005 0.000 0.216 125 S C 1.462 175.923 174.600 -0.232 0.000 0.970 125 S CA 0.110 58.088 58.200 -0.369 0.000 0.912 125 S CB 0.303 63.019 63.200 -0.808 0.000 0.790 125 S HN 0.412 nan 8.310 nan 0.000 0.504 126 A N 1.965 124.614 122.820 -0.284 0.000 1.975 126 A HA 0.249 4.572 4.320 0.005 0.000 0.215 126 A C 2.139 179.576 177.584 -0.245 0.000 1.170 126 A CA 1.050 52.952 52.037 -0.225 0.000 0.656 126 A CB -0.301 18.564 19.000 -0.224 0.000 0.821 126 A HN 0.508 nan 8.150 nan 0.000 0.449 127 K N -2.096 118.084 120.400 -0.368 0.000 2.141 127 K HA 0.127 4.450 4.320 0.005 0.000 0.202 127 K C -0.348 175.836 176.600 -0.694 0.000 1.045 127 K CA 0.389 56.297 56.287 -0.631 0.000 0.971 127 K CB -0.011 31.880 32.500 -1.016 0.000 0.795 127 K HN 0.447 nan 8.250 nan 0.000 0.459 128 Y N -0.850 119.486 120.300 0.061 0.000 2.602 128 Y HA 0.306 4.859 4.550 0.004 0.000 0.330 128 Y C 1.101 177.132 175.900 0.219 0.000 1.114 128 Y CA -0.949 57.211 58.100 0.100 0.000 1.182 128 Y CB 1.922 40.423 38.460 0.068 0.000 1.305 128 Y HN -0.199 nan 8.280 nan 0.000 0.502 129 S N -0.543 115.325 115.700 0.280 0.000 2.505 129 S HA 0.140 4.613 4.470 0.005 0.000 0.216 129 S C -0.237 174.391 174.600 0.046 0.000 1.018 129 S CA 0.055 58.384 58.200 0.215 0.000 0.911 129 S CB 0.083 63.339 63.200 0.093 0.000 0.818 129 S HN 0.598 nan 8.310 nan 0.000 0.497 130 S N 0.627 116.143 115.700 -0.306 0.000 2.569 130 S HA 0.533 5.005 4.470 0.005 0.000 0.280 130 S C 0.354 174.121 174.600 -1.388 0.000 1.111 130 S CA -0.787 56.916 58.200 -0.828 0.000 0.887 130 S CB 1.668 64.600 63.200 -0.446 0.000 1.095 130 S HN 0.040 nan 8.310 nan 0.000 0.476 131 L N 2.397 122.408 121.223 -2.021 0.000 1.991 131 L HA -0.181 4.162 4.340 0.005 0.000 0.221 131 L C 2.596 179.021 176.870 -0.741 0.000 1.079 131 L CA 3.011 56.946 54.840 -1.509 0.000 0.778 131 L CB -1.355 39.921 42.059 -1.305 0.000 0.893 131 L HN 1.005 nan 8.230 nan 0.000 0.437 132 A N -0.932 121.555 122.820 -0.554 0.000 1.915 132 A HA -0.377 3.946 4.320 0.005 0.000 0.220 132 A C 2.357 179.752 177.584 -0.314 0.000 1.198 132 A CA 2.463 54.298 52.037 -0.336 0.000 0.647 132 A CB -1.005 17.844 19.000 -0.252 0.000 0.825 132 A HN 0.738 nan 8.150 nan 0.000 0.456 133 E N -0.479 119.524 120.200 -0.329 0.000 2.072 133 E HA -0.053 4.300 4.350 0.005 0.000 0.191 133 E C 2.125 178.434 176.600 -0.484 0.000 0.985 133 E CA 0.962 57.183 56.400 -0.298 0.000 0.801 133 E CB -0.283 29.327 29.700 -0.151 0.000 0.750 133 E HN 0.528 nan 8.360 nan 0.000 0.452 134 A N 1.194 123.731 122.820 -0.472 0.000 1.969 134 A HA -0.024 4.299 4.320 0.005 0.000 0.218 134 A C 2.357 179.733 177.584 -0.347 0.000 1.169 134 A CA 1.480 53.214 52.037 -0.505 0.000 0.635 134 A CB -0.614 18.398 19.000 0.021 0.000 0.810 134 A HN 0.412 nan 8.150 nan 0.000 0.445 135 A N 0.200 122.851 122.820 -0.282 0.000 2.019 135 A HA -0.058 4.264 4.320 0.005 0.000 0.219 135 A C 2.239 179.730 177.584 -0.155 0.000 1.164 135 A CA 2.048 54.010 52.037 -0.126 0.000 0.644 135 A CB -0.614 18.358 19.000 -0.048 0.000 0.805 135 A HN 1.059 nan 8.150 nan 0.000 0.449 136 S N -1.412 114.043 115.700 -0.408 0.000 2.557 136 S HA 0.223 4.696 4.470 0.005 0.000 0.223 136 S C 0.345 174.711 174.600 -0.391 0.000 0.969 136 S CA -0.525 57.276 58.200 -0.665 0.000 0.927 136 S CB 0.140 62.802 63.200 -0.898 0.000 0.806 136 S HN 0.293 nan 8.310 nan 0.000 0.489 137 K N 1.234 121.444 120.400 -0.317 0.000 2.130 137 K HA 0.596 4.919 4.320 0.005 0.000 0.268 137 K C 1.233 177.801 176.600 -0.053 0.000 0.983 137 K CA 0.162 56.313 56.287 -0.227 0.000 0.893 137 K CB 1.396 33.620 32.500 -0.461 0.000 1.066 137 K HN 0.131 nan 8.250 nan 0.000 0.450 138 A N 2.369 125.195 122.820 0.011 0.000 1.917 138 A HA -0.219 4.104 4.320 0.005 0.000 0.219 138 A C 1.140 178.795 177.584 0.118 0.000 1.182 138 A CA 2.303 54.378 52.037 0.064 0.000 0.633 138 A CB -0.458 18.585 19.000 0.073 0.000 0.819 138 A HN 0.810 nan 8.150 nan 0.000 0.448 139 D N -1.200 119.308 120.400 0.180 0.000 2.325 139 D HA 0.217 4.860 4.640 0.005 0.000 0.225 139 D C 1.322 177.842 176.300 0.366 0.000 1.096 139 D CA 0.654 54.819 54.000 0.275 0.000 0.844 139 D CB -0.731 40.230 40.800 0.269 0.000 0.925 139 D HN 0.270 nan 8.370 nan 0.000 0.513 140 G N 0.270 109.214 108.800 0.240 0.000 2.394 140 G HA2 0.056 4.019 3.960 0.005 0.000 0.214 140 G HA3 0.056 4.019 3.960 0.005 0.000 0.214 140 G C 0.650 175.760 174.900 0.350 0.000 1.176 140 G CA 0.147 45.376 45.100 0.214 0.000 0.786 140 G HN 0.277 nan 8.290 nan 0.000 0.533 141 L N 0.376 121.736 121.223 0.227 0.000 2.331 141 L HA 0.716 5.058 4.340 0.005 0.000 0.275 141 L C -0.348 176.471 176.870 -0.084 0.000 1.022 141 L CA -0.980 53.965 54.840 0.175 0.000 0.812 141 L CB 2.202 44.306 42.059 0.076 0.000 1.257 141 L HN 0.126 nan 8.230 nan 0.000 0.435 142 A N 2.621 125.327 122.820 -0.190 0.000 2.359 142 A HA 0.785 5.107 4.320 0.005 0.000 0.303 142 A C -1.140 176.296 177.584 -0.246 0.000 1.066 142 A CA -0.443 51.262 52.037 -0.553 0.000 0.730 142 A CB 1.638 19.821 19.000 -1.362 0.000 1.211 142 A HN 0.370 nan 8.150 nan 0.000 0.439 143 V N 3.853 123.535 119.914 -0.387 0.000 2.623 143 V HA 0.395 4.518 4.120 0.005 0.000 0.304 143 V C -0.452 175.520 176.094 -0.203 0.000 1.054 143 V CA -0.272 61.798 62.300 -0.383 0.000 0.882 143 V CB 1.738 33.003 31.823 -0.931 0.000 1.002 143 V HN 0.807 nan 8.190 nan 0.000 0.424 144 I N 3.513 124.091 120.570 0.013 0.000 2.365 144 I HA 0.611 4.784 4.170 0.005 0.000 0.291 144 I C 0.871 177.133 176.117 0.241 0.000 1.004 144 I CA -0.035 61.332 61.300 0.113 0.000 1.311 144 I CB 1.520 39.587 38.000 0.112 0.000 1.401 144 I HN 0.744 nan 8.210 nan 0.000 0.491 145 G N 5.570 114.557 108.800 0.312 0.000 2.417 145 G HA2 0.580 4.542 3.960 0.005 0.000 0.320 145 G HA3 0.580 4.542 3.960 0.005 0.000 0.320 145 G C -0.993 174.045 174.900 0.230 0.000 1.204 145 G CA -0.308 45.010 45.100 0.363 0.000 0.923 145 G HN 0.351 nan 8.290 nan 0.000 0.466 146 V N 3.965 124.016 119.914 0.228 0.000 2.378 146 V HA 0.324 4.446 4.120 0.005 0.000 0.288 146 V C 0.223 176.409 176.094 0.152 0.000 1.016 146 V CA -0.633 61.760 62.300 0.155 0.000 0.840 146 V CB 1.271 33.179 31.823 0.140 0.000 0.994 146 V HN 0.636 nan 8.190 nan 0.000 0.431 147 L N 5.714 126.976 121.223 0.064 0.000 2.416 147 L HA 0.418 4.761 4.340 0.005 0.000 0.272 147 L C 0.109 177.005 176.870 0.043 0.000 1.161 147 L CA 0.428 55.263 54.840 -0.009 0.000 0.845 147 L CB 0.298 42.135 42.059 -0.369 0.000 1.119 147 L HN 0.494 nan 8.230 nan 0.000 0.464 148 M N 4.272 123.980 119.600 0.181 0.000 2.125 148 M HA 0.339 4.822 4.480 0.005 0.000 0.321 148 M C -0.496 175.980 176.300 0.293 0.000 0.983 148 M CA -0.334 55.105 55.300 0.232 0.000 0.934 148 M CB 1.725 34.498 32.600 0.287 0.000 1.542 148 M HN 0.431 nan 8.290 nan 0.000 0.424 149 K N 3.290 123.849 120.400 0.265 0.000 2.213 149 K HA 0.484 4.807 4.320 0.005 0.000 0.270 149 K C -0.843 175.861 176.600 0.174 0.000 1.002 149 K CA -0.546 55.924 56.287 0.306 0.000 0.868 149 K CB 1.714 34.419 32.500 0.342 0.000 1.093 149 K HN 0.558 nan 8.250 nan 0.000 0.454 150 V N 4.130 124.128 119.914 0.139 0.000 2.843 150 V HA 0.496 4.618 4.120 0.005 0.000 0.305 150 V C 0.558 176.690 176.094 0.062 0.000 1.065 150 V CA 1.731 64.079 62.300 0.080 0.000 1.116 150 V CB 0.620 32.478 31.823 0.059 0.000 0.968 150 V HN 1.113 nan 8.190 nan 0.000 0.487 151 G N 4.939 113.762 108.800 0.039 0.000 2.591 151 G HA2 0.114 4.077 3.960 0.005 0.000 0.104 151 G HA3 0.114 4.077 3.960 0.005 0.000 0.104 151 G C -0.744 174.166 174.900 0.018 0.000 1.097 151 G CA -0.450 44.670 45.100 0.033 0.000 1.076 151 G HN 0.653 nan 8.290 nan 0.000 0.485 152 E N 0.734 120.946 120.200 0.020 0.000 2.301 152 E HA 0.545 4.898 4.350 0.005 0.000 0.275 152 E C 0.585 177.187 176.600 0.004 0.000 1.030 152 E CA -0.037 56.369 56.400 0.010 0.000 0.852 152 E CB 1.697 31.405 29.700 0.013 0.000 1.060 152 E HN 0.787 nan 8.360 nan 0.000 0.401 153 A N 3.227 126.042 122.820 -0.009 0.000 2.587 153 A HA -0.088 4.235 4.320 0.005 0.000 0.233 153 A C 0.204 177.787 177.584 -0.001 0.000 1.049 153 A CA 0.129 52.154 52.037 -0.019 0.000 0.754 153 A CB -0.001 18.983 19.000 -0.027 0.000 0.977 153 A HN 0.549 nan 8.150 nan 0.000 0.509 154 N N 2.494 121.193 118.700 -0.002 0.000 2.501 154 N HA 0.376 5.119 4.740 0.005 0.000 0.245 154 N C -2.163 173.368 175.510 0.035 0.000 0.974 154 N CA -2.350 50.716 53.050 0.027 0.000 0.941 154 N CB 1.447 39.962 38.487 0.045 0.000 1.122 154 N HN 0.138 nan 8.380 nan 0.000 0.507 155 P HA -0.113 nan 4.420 nan 0.000 0.218 155 P C 0.733 178.087 177.300 0.089 0.000 1.148 155 P CA 1.256 64.387 63.100 0.052 0.000 0.822 155 P CB 0.364 32.091 31.700 0.045 0.000 0.784 156 K N -0.493 119.976 120.400 0.114 0.000 2.362 156 K HA 0.018 4.341 4.320 0.005 0.000 0.200 156 K C 1.825 178.574 176.600 0.248 0.000 1.046 156 K CA 0.797 57.192 56.287 0.180 0.000 0.952 156 K CB -0.609 31.988 32.500 0.162 0.000 0.753 156 K HN 0.312 nan 8.250 nan 0.000 0.466 157 L N 0.936 122.269 121.223 0.184 0.000 2.465 157 L HA -0.130 4.212 4.340 0.005 0.000 0.224 157 L C 2.487 179.443 176.870 0.142 0.000 1.145 157 L CA 0.528 55.471 54.840 0.173 0.000 0.834 157 L CB -0.344 41.745 42.059 0.051 0.000 0.944 157 L HN 0.147 nan 8.230 nan 0.000 0.451 158 Q N 1.218 121.091 119.800 0.121 0.000 1.975 158 Q HA -0.249 4.094 4.340 0.005 0.000 0.205 158 Q C 2.200 178.258 176.000 0.097 0.000 0.990 158 Q CA 1.895 57.745 55.803 0.079 0.000 0.845 158 Q CB -0.152 28.624 28.738 0.065 0.000 0.913 158 Q HN 0.205 nan 8.270 nan 0.000 0.420 159 K N -0.732 119.739 120.400 0.119 0.000 2.034 159 K HA -0.203 4.120 4.320 0.005 0.000 0.214 159 K C 1.916 178.635 176.600 0.198 0.000 1.051 159 K CA 1.942 58.272 56.287 0.072 0.000 0.931 159 K CB -0.321 32.164 32.500 -0.026 0.000 0.715 159 K HN 0.182 nan 8.250 nan 0.000 0.446 160 V N 1.721 121.816 119.914 0.302 0.000 2.255 160 V HA -0.280 3.843 4.120 0.005 0.000 0.247 160 V C 2.420 178.648 176.094 0.223 0.000 1.051 160 V CA 1.835 64.378 62.300 0.405 0.000 1.018 160 V CB -0.426 31.703 31.823 0.509 0.000 0.641 160 V HN 0.327 nan 8.190 nan 0.000 0.445 161 L N -0.076 121.232 121.223 0.141 0.000 2.042 161 L HA -0.214 4.128 4.340 0.005 0.000 0.210 161 L C 2.246 179.109 176.870 -0.012 0.000 1.076 161 L CA 1.635 56.483 54.840 0.014 0.000 0.749 161 L CB -0.771 41.248 42.059 -0.066 0.000 0.893 161 L HN 0.346 nan 8.230 nan 0.000 0.432 162 D N -0.059 120.352 120.400 0.019 0.000 2.350 162 D HA -0.067 4.576 4.640 0.005 0.000 0.216 162 D C 1.902 178.208 176.300 0.010 0.000 0.968 162 D CA 1.102 55.103 54.000 0.002 0.000 0.894 162 D CB 0.178 40.982 40.800 0.007 0.000 0.909 162 D HN 0.328 nan 8.370 nan 0.000 0.520 163 A N -0.173 122.677 122.820 0.051 0.000 2.238 163 A HA 0.133 4.455 4.320 0.005 0.000 0.210 163 A C 2.009 179.575 177.584 -0.030 0.000 1.179 163 A CA -0.037 52.039 52.037 0.066 0.000 0.827 163 A CB -0.182 18.970 19.000 0.252 0.000 0.856 163 A HN 0.165 nan 8.150 nan 0.000 0.488 164 L N -0.873 120.285 121.223 -0.108 0.000 2.341 164 L HA -0.106 4.237 4.340 0.005 0.000 0.214 164 L C 2.399 179.184 176.870 -0.141 0.000 1.115 164 L CA 0.614 55.323 54.840 -0.218 0.000 0.820 164 L CB -0.378 41.503 42.059 -0.296 0.000 0.944 164 L HN 0.448 nan 8.230 nan 0.000 0.452 165 Q N 0.288 120.033 119.800 -0.092 0.000 2.291 165 Q HA -0.074 4.269 4.340 0.005 0.000 0.205 165 Q C 2.206 178.174 176.000 -0.053 0.000 0.970 165 Q CA 1.315 57.078 55.803 -0.068 0.000 0.876 165 Q CB -0.090 28.613 28.738 -0.057 0.000 0.935 165 Q HN 0.534 nan 8.270 nan 0.000 0.455 166 A N 1.322 124.114 122.820 -0.046 0.000 2.147 166 A HA 0.105 4.428 4.320 0.005 0.000 0.211 166 A C 1.423 178.983 177.584 -0.041 0.000 1.160 166 A CA -0.080 51.937 52.037 -0.034 0.000 0.781 166 A CB -0.054 18.936 19.000 -0.017 0.000 0.842 166 A HN 0.414 nan 8.150 nan 0.000 0.475 167 I N -3.471 117.059 120.570 -0.066 0.000 2.682 167 I HA 0.474 4.646 4.170 0.005 0.000 0.302 167 I C 0.736 176.808 176.117 -0.076 0.000 1.180 167 I CA -0.440 60.820 61.300 -0.066 0.000 1.146 167 I CB 0.688 38.645 38.000 -0.072 0.000 1.756 167 I HN -0.165 nan 8.210 nan 0.000 0.559 168 K N 1.834 122.199 120.400 -0.058 0.000 2.155 168 K HA 0.063 4.386 4.320 0.005 0.000 0.203 168 K C 0.725 177.302 176.600 -0.037 0.000 1.052 168 K CA 1.361 57.615 56.287 -0.054 0.000 0.948 168 K CB 0.085 32.560 32.500 -0.042 0.000 0.728 168 K HN 0.761 nan 8.250 nan 0.000 0.448 169 T N -1.918 112.617 114.554 -0.032 0.000 2.908 169 T HA 0.316 4.669 4.350 0.005 0.000 0.290 169 T C -0.643 174.040 174.700 -0.027 0.000 1.034 169 T CA -1.104 60.981 62.100 -0.025 0.000 1.010 169 T CB 1.665 70.521 68.868 -0.021 0.000 1.068 169 T HN 0.020 nan 8.240 nan 0.000 0.481 170 K N 0.631 121.015 120.400 -0.028 0.000 2.504 170 K HA 0.244 4.566 4.320 0.005 0.000 0.278 170 K C 1.476 178.055 176.600 -0.035 0.000 1.025 170 K CA 1.564 57.828 56.287 -0.037 0.000 1.093 170 K CB -0.777 31.698 32.500 -0.043 0.000 0.873 170 K HN 1.105 nan 8.250 nan 0.000 0.483 171 G N 3.543 112.320 108.800 -0.038 0.000 2.317 171 G HA2 -0.278 3.685 3.960 0.005 0.000 0.227 171 G HA3 -0.278 3.685 3.960 0.005 0.000 0.227 171 G C -0.284 174.601 174.900 -0.025 0.000 1.042 171 G CA 0.038 45.119 45.100 -0.031 0.000 0.623 171 G HN 0.618 nan 8.290 nan 0.000 0.509 172 K N 1.889 122.274 120.400 -0.025 0.000 2.489 172 K HA 0.349 4.671 4.320 0.005 0.000 0.278 172 K C 0.892 177.480 176.600 -0.020 0.000 1.000 172 K CA 0.742 57.016 56.287 -0.022 0.000 1.012 172 K CB 0.341 32.826 32.500 -0.025 0.000 0.903 172 K HN 0.781 nan 8.250 nan 0.000 0.485 173 R N 0.100 120.592 120.500 -0.014 0.000 2.831 173 R HA 0.841 5.183 4.340 0.005 0.000 0.266 173 R C -1.606 174.694 176.300 -0.000 0.000 1.051 173 R CA -1.204 54.891 56.100 -0.009 0.000 0.943 173 R CB 1.778 32.073 30.300 -0.008 0.000 1.228 173 R HN 0.531 nan 8.270 nan 0.000 0.467 174 A N 0.529 123.356 122.820 0.011 0.000 2.583 174 A HA 0.483 4.806 4.320 0.005 0.000 0.298 174 A C -2.990 174.625 177.584 0.052 0.000 1.055 174 A CA -1.321 50.731 52.037 0.025 0.000 0.714 174 A CB 1.587 20.602 19.000 0.025 0.000 1.277 174 A HN 0.513 nan 8.150 nan 0.000 0.406 175 P HA 0.339 nan 4.420 nan 0.000 0.265 175 P C -0.917 176.451 177.300 0.113 0.000 1.193 175 P CA 0.626 63.759 63.100 0.055 0.000 0.765 175 P CB 0.001 31.716 31.700 0.025 0.000 0.823 176 F N 3.744 123.653 119.950 -0.067 0.000 2.716 176 F HA 0.422 4.951 4.527 0.004 0.000 0.354 176 F C -0.530 175.225 175.800 -0.076 0.000 1.168 176 F CA -0.094 57.860 58.000 -0.076 0.000 1.045 176 F CB 1.016 39.949 39.000 -0.112 0.000 1.311 176 F HN 0.283 nan 8.300 nan 0.000 0.477 177 T N 1.307 115.762 114.554 -0.165 0.000 2.907 177 T HA 0.343 4.696 4.350 0.005 0.000 0.290 177 T C 0.059 174.725 174.700 -0.057 0.000 1.066 177 T CA -0.960 61.102 62.100 -0.063 0.000 1.012 177 T CB 1.591 70.443 68.868 -0.026 0.000 1.184 177 T HN 0.777 nan 8.240 nan 0.000 0.522 178 N N 0.109 118.836 118.700 0.046 0.000 2.671 178 N HA -0.193 4.549 4.740 0.005 0.000 0.261 178 N C -1.457 174.161 175.510 0.180 0.000 1.053 178 N CA -0.005 53.098 53.050 0.089 0.000 0.732 178 N CB -0.860 37.652 38.487 0.042 0.000 0.887 178 N HN 0.631 nan 8.380 nan 0.000 0.546 179 F N 1.651 121.659 119.950 0.098 0.000 2.562 179 F HA 0.328 4.857 4.527 0.004 0.000 0.319 179 F C -0.886 175.163 175.800 0.415 0.000 1.154 179 F CA -1.021 57.114 58.000 0.226 0.000 0.931 179 F CB 1.267 40.439 39.000 0.286 0.000 1.198 179 F HN 0.050 nan 8.300 nan 0.000 0.444 180 D N 8.264 128.491 120.400 -0.288 0.000 2.373 180 D HA 0.361 5.003 4.640 0.005 0.000 0.227 180 D C -2.055 173.951 176.300 -0.491 0.000 1.091 180 D CA -2.602 51.312 54.000 -0.143 0.000 0.840 180 D CB 2.008 42.787 40.800 -0.035 0.000 1.060 180 D HN 0.273 nan 8.370 nan 0.000 0.502 181 P HA -0.059 nan 4.420 nan 0.000 0.241 181 P C 1.044 178.318 177.300 -0.042 0.000 1.191 181 P CA 0.280 63.256 63.100 -0.207 0.000 0.771 181 P CB 0.116 31.719 31.700 -0.161 0.000 0.929 182 S N 0.165 115.982 115.700 0.195 0.000 2.440 182 S HA -0.155 4.317 4.470 0.005 0.000 0.238 182 S C 1.858 176.444 174.600 -0.022 0.000 1.010 182 S CA 1.896 60.147 58.200 0.085 0.000 0.972 182 S CB -2.085 61.070 63.200 -0.074 0.000 0.774 182 S HN 0.345 nan 8.310 nan 0.000 0.501 183 T N 0.679 115.186 114.554 -0.078 0.000 2.977 183 T HA 0.088 4.441 4.350 0.005 0.000 0.271 183 T C 1.584 176.292 174.700 0.014 0.000 1.105 183 T CA 0.989 63.058 62.100 -0.051 0.000 1.116 183 T CB -0.753 68.057 68.868 -0.097 0.000 0.878 183 T HN 0.481 nan 8.240 nan 0.000 0.509 184 L N -0.261 120.975 121.223 0.022 0.000 2.418 184 L HA 0.213 4.556 4.340 0.005 0.000 0.218 184 L C 0.434 177.340 176.870 0.061 0.000 1.125 184 L CA -0.226 54.657 54.840 0.071 0.000 0.835 184 L CB -0.445 41.637 42.059 0.039 0.000 0.953 184 L HN 0.234 nan 8.230 nan 0.000 0.454 185 L N 0.366 121.609 121.223 0.034 0.000 2.464 185 L HA 0.236 4.579 4.340 0.005 0.000 0.264 185 L C -1.671 175.214 176.870 0.024 0.000 1.199 185 L CA -1.956 52.903 54.840 0.032 0.000 0.818 185 L CB -0.859 41.209 42.059 0.014 0.000 1.102 185 L HN -0.151 nan 8.230 nan 0.000 0.473 186 P HA 0.154 nan 4.420 nan 0.000 0.274 186 P C 0.385 177.676 177.300 -0.016 0.000 1.260 186 P CA -0.343 62.758 63.100 0.002 0.000 0.793 186 P CB 0.397 32.090 31.700 -0.011 0.000 1.048 187 S N -1.668 114.018 115.700 -0.023 0.000 2.439 187 S HA 0.012 4.485 4.470 0.005 0.000 0.224 187 S C 1.102 175.675 174.600 -0.045 0.000 1.029 187 S CA 0.312 58.495 58.200 -0.029 0.000 0.946 187 S CB -0.693 62.493 63.200 -0.023 0.000 0.797 187 S HN 0.548 nan 8.310 nan 0.000 0.504 188 S N 0.084 115.745 115.700 -0.064 0.000 2.580 188 S HA 0.575 5.048 4.470 0.005 0.000 0.274 188 S C 0.441 174.990 174.600 -0.085 0.000 1.329 188 S CA -0.081 58.063 58.200 -0.093 0.000 1.036 188 S CB 1.097 64.205 63.200 -0.152 0.000 0.919 188 S HN 1.075 nan 8.310 nan 0.000 0.515 189 L N 2.235 123.416 121.223 -0.070 0.000 2.857 189 L HA 0.472 4.815 4.340 0.005 0.000 0.249 189 L C 0.400 177.293 176.870 0.038 0.000 1.172 189 L CA -0.378 54.456 54.840 -0.010 0.000 0.980 189 L CB -1.184 nan 42.059 nan 0.000 1.299 189 L HN 0.742 nan 8.230 nan 0.000 0.535 190 D N 1.482 121.796 120.400 -0.143 0.000 2.488 190 D HA 0.405 5.048 4.640 0.005 0.000 0.238 190 D C -0.299 175.862 176.300 -0.232 0.000 1.138 190 D CA 0.933 54.748 54.000 -0.308 0.000 0.873 190 D CB 0.638 40.956 40.800 -0.804 0.000 1.183 190 D HN 0.623 nan 8.370 nan 0.000 0.458 191 F N -0.886 118.936 119.950 -0.212 0.000 2.668 191 F HA 0.598 5.128 4.527 0.005 0.000 0.309 191 F C -1.452 174.302 175.800 -0.076 0.000 1.117 191 F CA -1.444 56.456 58.000 -0.165 0.000 0.951 191 F CB 1.030 40.003 39.000 -0.045 0.000 1.323 191 F HN 0.125 nan 8.300 nan 0.000 0.451 192 W N 1.197 122.713 121.300 0.360 0.000 2.512 192 W HA 0.618 5.280 4.660 0.004 0.000 0.335 192 W C -1.019 175.763 176.519 0.438 0.000 1.088 192 W CA -0.699 56.803 57.345 0.261 0.000 1.236 192 W CB 2.238 31.826 29.460 0.213 0.000 1.307 192 W HN 0.565 nan 8.180 nan 0.000 0.567 193 T N 2.412 117.300 114.554 0.556 0.000 2.861 193 T HA 0.588 4.941 4.350 0.005 0.000 0.287 193 T C -1.168 173.762 174.700 0.383 0.000 1.003 193 T CA -0.500 61.834 62.100 0.390 0.000 0.977 193 T CB 1.848 70.859 68.868 0.238 0.000 0.996 193 T HN 0.308 nan 8.240 nan 0.000 0.448 194 Y N 0.053 120.497 120.300 0.240 0.000 2.625 194 Y HA 0.774 5.327 4.550 0.005 0.000 0.338 194 Y C -3.424 172.616 175.900 0.233 0.000 1.123 194 Y CA -3.372 54.842 58.100 0.191 0.000 1.046 194 Y CB 0.459 39.008 38.460 0.149 0.000 1.299 194 Y HN 0.314 nan 8.280 nan 0.000 0.464 195 P HA 0.555 nan 4.420 nan 0.000 0.286 195 P C -0.361 177.095 177.300 0.261 0.000 1.269 195 P CA 0.219 63.410 63.100 0.152 0.000 0.787 195 P CB 1.659 33.455 31.700 0.160 0.000 0.920 196 G N 1.083 110.011 108.800 0.214 0.000 2.772 196 G HA2 0.635 4.598 3.960 0.005 0.000 0.284 196 G HA3 0.635 4.598 3.960 0.005 0.000 0.284 196 G C -1.214 173.882 174.900 0.328 0.000 1.217 196 G CA -0.374 44.973 45.100 0.411 0.000 0.831 196 G HN 0.590 nan 8.290 nan 0.000 0.523 197 S N -1.391 114.603 115.700 0.491 0.000 2.685 197 S HA 0.724 5.197 4.470 0.005 0.000 0.282 197 S C -0.543 174.268 174.600 0.352 0.000 1.159 197 S CA -0.762 57.625 58.200 0.312 0.000 0.833 197 S CB 1.187 64.525 63.200 0.231 0.000 1.151 197 S HN 0.682 nan 8.310 nan 0.000 0.485 198 L N 1.696 123.003 121.223 0.140 0.000 2.485 198 L HA 0.220 4.562 4.340 0.005 0.000 0.275 198 L C 1.840 178.755 176.870 0.075 0.000 1.207 198 L CA 0.200 55.067 54.840 0.044 0.000 0.855 198 L CB 0.586 42.555 42.059 -0.149 0.000 1.114 198 L HN 1.108 nan 8.230 nan 0.000 0.485 199 T N -2.954 111.663 114.554 0.105 0.000 3.044 199 T HA 0.086 4.439 4.350 0.005 0.000 0.250 199 T C 0.299 175.135 174.700 0.227 0.000 1.081 199 T CA 0.069 62.284 62.100 0.191 0.000 1.040 199 T CB -0.206 68.798 68.868 0.228 0.000 0.962 199 T HN 0.774 nan 8.240 nan 0.000 0.506 200 H N -1.194 117.846 119.070 -0.050 0.000 2.927 200 H HA 0.801 5.360 4.556 0.004 0.000 0.316 200 H C -3.288 171.304 175.328 -1.228 0.000 1.403 200 H CA -2.956 52.653 56.048 -0.732 0.000 1.288 200 H CB -0.133 29.267 29.762 -0.603 0.000 1.944 200 H HN -0.203 nan 8.280 nan 0.000 0.629 201 P HA 0.049 nan 4.420 nan 0.000 0.275 201 P C -1.589 175.039 177.300 -1.120 0.000 1.270 201 P CA -0.961 61.023 63.100 -1.860 0.000 0.791 201 P CB -0.121 29.766 31.700 -3.021 0.000 1.089 202 P HA -0.185 nan 4.420 nan 0.000 0.221 202 P C 0.400 177.211 177.300 -0.815 0.000 1.142 202 P CA 1.308 63.843 63.100 -0.943 0.000 0.804 202 P CB -0.502 30.443 31.700 -1.259 0.000 0.756 203 L N -6.155 114.677 121.223 -0.652 0.000 4.232 203 L HA -0.240 4.103 4.340 0.005 0.000 0.415 203 L C -0.170 176.641 176.870 -0.098 0.000 1.168 203 L CA -0.158 54.483 54.840 -0.332 0.000 0.966 203 L CB -2.298 39.609 42.059 -0.254 0.000 2.052 203 L HN 0.031 nan 8.230 nan 0.000 0.887 204 Y N 0.887 121.134 120.300 -0.088 0.000 2.805 204 Y HA -0.029 4.523 4.550 0.004 0.000 0.337 204 Y C 1.527 177.424 175.900 -0.005 0.000 1.252 204 Y CA -0.033 58.041 58.100 -0.043 0.000 1.515 204 Y CB 0.117 38.541 38.460 -0.059 0.000 1.305 204 Y HN 0.134 nan 8.280 nan 0.000 0.600 205 E N 1.282 121.593 120.200 0.186 0.000 2.110 205 E HA 0.120 4.473 4.350 0.005 0.000 0.300 205 E C 0.128 176.784 176.600 0.094 0.000 1.278 205 E CA 0.074 56.555 56.400 0.134 0.000 1.365 205 E CB -0.092 29.681 29.700 0.120 0.000 1.283 205 E HN 0.630 nan 8.360 nan 0.000 0.490 206 S N -1.032 114.716 115.700 0.079 0.000 2.787 206 S HA 0.137 4.609 4.470 0.005 0.000 0.255 206 S C 0.318 174.921 174.600 0.004 0.000 1.051 206 S CA -0.452 57.771 58.200 0.040 0.000 1.124 206 S CB 0.623 63.841 63.200 0.030 0.000 1.104 206 S HN 0.049 nan 8.310 nan 0.000 0.623 207 V N 3.126 123.006 119.914 -0.057 0.000 2.394 207 V HA 0.435 4.558 4.120 0.005 0.000 0.282 207 V C -0.126 175.817 176.094 -0.252 0.000 1.031 207 V CA -0.310 61.826 62.300 -0.273 0.000 0.881 207 V CB 1.286 32.744 31.823 -0.607 0.000 0.982 207 V HN 0.384 nan 8.190 nan 0.000 0.451 208 T N 4.956 119.381 114.554 -0.215 0.000 2.723 208 T HA 0.274 4.627 4.350 0.005 0.000 0.297 208 T C -0.409 174.146 174.700 -0.243 0.000 0.925 208 T CA -0.063 61.969 62.100 -0.113 0.000 1.030 208 T CB 0.046 69.009 68.868 0.157 0.000 0.905 208 T HN 0.568 nan 8.240 nan 0.000 0.502 209 W N 2.984 124.105 121.300 -0.298 0.000 2.313 209 W HA 0.529 5.192 4.660 0.005 0.000 0.328 209 W C 0.020 176.432 176.519 -0.178 0.000 1.197 209 W CA -0.988 56.167 57.345 -0.317 0.000 1.235 209 W CB 0.755 29.843 29.460 -0.620 0.000 1.158 209 W HN 0.337 nan 8.180 nan 0.000 0.578 210 I N 5.920 126.609 120.570 0.198 0.000 2.495 210 I HA 0.153 4.325 4.170 0.005 0.000 0.277 210 I C -0.742 175.513 176.117 0.229 0.000 1.045 210 I CA -0.919 60.444 61.300 0.105 0.000 1.135 210 I CB 0.221 38.134 38.000 -0.145 0.000 1.241 210 I HN 0.162 nan 8.210 nan 0.000 0.469 211 I N 4.705 125.485 120.570 0.350 0.000 2.301 211 I HA 0.192 4.364 4.170 0.005 0.000 0.292 211 I C 0.720 177.057 176.117 0.368 0.000 1.046 211 I CA -0.405 61.104 61.300 0.350 0.000 1.282 211 I CB 0.563 38.833 38.000 0.449 0.000 1.409 211 I HN 0.403 nan 8.210 nan 0.000 0.484 212 C N 6.545 125.968 119.300 0.206 0.000 2.642 212 C HA 0.010 4.472 4.460 0.005 0.000 0.420 212 C C 2.226 177.195 174.990 -0.034 0.000 1.349 212 C CA -0.441 58.617 59.018 0.066 0.000 1.821 212 C CB 0.135 27.897 27.740 0.038 0.000 2.637 212 C HN 0.873 nan 8.230 nan 0.000 0.605 213 K N 2.172 122.344 120.400 -0.379 0.000 2.025 213 K HA -0.102 4.221 4.320 0.005 0.000 0.207 213 K C 0.789 177.240 176.600 -0.248 0.000 1.049 213 K CA 1.314 57.193 56.287 -0.681 0.000 0.933 213 K CB 0.031 31.788 32.500 -1.237 0.000 0.714 213 K HN 0.838 nan 8.250 nan 0.000 0.438 214 E N 1.400 121.472 120.200 -0.213 0.000 2.331 214 E HA 0.040 4.393 4.350 0.005 0.000 0.272 214 E C -0.733 175.832 176.600 -0.059 0.000 1.036 214 E CA -0.502 55.828 56.400 -0.117 0.000 0.864 214 E CB 1.002 30.631 29.700 -0.118 0.000 1.035 214 E HN 0.378 nan 8.360 nan 0.000 0.408 215 S N 3.668 119.346 115.700 -0.036 0.000 2.730 215 S HA 0.606 5.078 4.470 0.005 0.000 0.284 215 S C 0.240 174.857 174.600 0.029 0.000 1.153 215 S CA -0.859 57.325 58.200 -0.027 0.000 0.995 215 S CB 0.675 63.858 63.200 -0.028 0.000 1.058 215 S HN 0.541 nan 8.310 nan 0.000 0.552 216 I N -2.239 118.371 120.570 0.066 0.000 3.067 216 I HA 0.731 4.904 4.170 0.005 0.000 0.312 216 I C -0.073 176.108 176.117 0.107 0.000 1.073 216 I CA -1.002 60.349 61.300 0.085 0.000 1.016 216 I CB 1.826 39.889 38.000 0.104 0.000 1.227 216 I HN 0.564 nan 8.210 nan 0.000 0.456 217 S N 1.188 116.943 115.700 0.092 0.000 2.610 217 S HA 0.698 5.171 4.470 0.005 0.000 0.273 217 S C -0.750 173.896 174.600 0.076 0.000 1.274 217 S CA -0.472 57.778 58.200 0.083 0.000 1.023 217 S CB 1.352 64.587 63.200 0.058 0.000 0.962 217 S HN 0.647 nan 8.310 nan 0.000 0.523 218 V N 3.560 123.509 119.914 0.058 0.000 2.932 218 V HA 0.691 4.813 4.120 0.005 0.000 0.307 218 V C -0.339 175.744 176.094 -0.018 0.000 1.147 218 V CA -0.423 61.877 62.300 0.001 0.000 0.951 218 V CB 2.147 33.968 31.823 -0.004 0.000 1.031 218 V HN 1.055 nan 8.190 nan 0.000 0.426 219 S N 3.764 119.425 115.700 -0.065 0.000 2.652 219 S HA 0.329 4.802 4.470 0.005 0.000 0.270 219 S C 1.386 175.935 174.600 -0.084 0.000 1.243 219 S CA 0.494 58.660 58.200 -0.058 0.000 0.999 219 S CB 1.512 64.677 63.200 -0.059 0.000 0.973 219 S HN 1.300 nan 8.310 nan 0.000 0.544 220 S N 0.945 116.610 115.700 -0.057 0.000 2.387 220 S HA -0.155 4.318 4.470 0.005 0.000 0.230 220 S C 1.704 176.245 174.600 -0.097 0.000 1.035 220 S CA 1.755 59.920 58.200 -0.059 0.000 1.014 220 S CB -0.741 62.440 63.200 -0.032 0.000 0.836 220 S HN 0.802 nan 8.310 nan 0.000 0.466 221 E N 1.082 121.218 120.200 -0.107 0.000 2.112 221 E HA -0.086 4.266 4.350 0.005 0.000 0.190 221 E C 2.180 178.659 176.600 -0.201 0.000 0.979 221 E CA 0.753 57.078 56.400 -0.125 0.000 0.814 221 E CB -0.774 28.867 29.700 -0.099 0.000 0.762 221 E HN 0.697 nan 8.360 nan 0.000 0.460 222 Q N 0.845 120.501 119.800 -0.240 0.000 2.050 222 Q HA -0.038 4.305 4.340 0.005 0.000 0.202 222 Q C 2.577 178.202 176.000 -0.625 0.000 0.980 222 Q CA 1.022 56.587 55.803 -0.396 0.000 0.840 222 Q CB -0.281 28.239 28.738 -0.362 0.000 0.898 222 Q HN 0.235 nan 8.270 nan 0.000 0.424 223 L N 0.512 121.448 121.223 -0.478 0.000 1.990 223 L HA -0.264 4.079 4.340 0.005 0.000 0.213 223 L C 2.615 179.250 176.870 -0.391 0.000 1.072 223 L CA 1.212 55.777 54.840 -0.457 0.000 0.755 223 L CB -0.892 41.069 42.059 -0.164 0.000 0.889 223 L HN 0.259 nan 8.230 nan 0.000 0.432 224 A N -0.529 122.142 122.820 -0.248 0.000 1.948 224 A HA -0.289 4.034 4.320 0.005 0.000 0.220 224 A C 2.217 179.672 177.584 -0.215 0.000 1.177 224 A CA 1.883 53.813 52.037 -0.178 0.000 0.636 224 A CB -0.550 18.381 19.000 -0.116 0.000 0.815 224 A HN 0.541 nan 8.150 nan 0.000 0.449 225 Q N -1.492 118.137 119.800 -0.285 0.000 2.061 225 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 225 Q C 1.892 177.754 176.000 -0.229 0.000 0.984 225 Q CA 1.550 57.201 55.803 -0.255 0.000 0.846 225 Q CB -0.361 28.200 28.738 -0.295 0.000 0.902 225 Q HN 0.696 nan 8.270 nan 0.000 0.421 226 F N 0.937 120.573 119.950 -0.522 0.000 2.154 226 F HA -0.186 4.344 4.527 0.004 0.000 0.301 226 F C 2.267 177.635 175.800 -0.721 0.000 1.087 226 F CA 1.221 58.690 58.000 -0.885 0.000 1.274 226 F CB -0.589 37.390 39.000 -1.702 0.000 1.009 226 F HN 0.072 nan 8.300 nan 0.000 0.485 227 R N -0.715 119.610 120.500 -0.293 0.000 2.115 227 R HA -0.030 4.313 4.340 0.005 0.000 0.226 227 R C 2.211 178.533 176.300 0.037 0.000 1.100 227 R CA 1.166 57.267 56.100 0.002 0.000 0.980 227 R CB -0.743 29.580 30.300 0.038 0.000 0.875 227 R HN 0.141 nan 8.270 nan 0.000 0.445 228 S N 1.307 116.986 115.700 -0.034 0.000 2.442 228 S HA -0.014 4.459 4.470 0.005 0.000 0.236 228 S C 0.994 175.591 174.600 -0.005 0.000 1.007 228 S CA 0.452 58.639 58.200 -0.021 0.000 0.965 228 S CB -0.184 62.983 63.200 -0.055 0.000 0.773 228 S HN 0.166 nan 8.310 nan 0.000 0.504 229 L N 1.773 122.995 121.223 -0.000 0.000 2.529 229 L HA 0.062 4.404 4.340 0.005 0.000 0.287 229 L C -0.196 176.707 176.870 0.054 0.000 1.241 229 L CA 0.215 55.063 54.840 0.014 0.000 0.857 229 L CB 0.156 42.242 42.059 0.044 0.000 1.113 229 L HN 0.186 nan 8.230 nan 0.000 0.504 230 L N 1.944 123.182 121.223 0.026 0.000 2.317 230 L HA 0.251 4.594 4.340 0.005 0.000 0.281 230 L C 1.017 177.899 176.870 0.020 0.000 1.024 230 L CA -0.314 54.541 54.840 0.026 0.000 0.810 230 L CB 1.836 43.899 42.059 0.007 0.000 1.240 230 L HN 0.740 nan 8.230 nan 0.000 0.427 231 S N 0.315 116.028 115.700 0.022 0.000 2.562 231 S HA 0.006 4.479 4.470 0.005 0.000 0.221 231 S C 0.520 175.109 174.600 -0.017 0.000 0.975 231 S CA -0.365 57.836 58.200 0.001 0.000 0.918 231 S CB -0.514 62.688 63.200 0.004 0.000 0.772 231 S HN 0.785 nan 8.310 nan 0.000 0.531 232 N N 1.329 120.023 118.700 -0.011 0.000 2.485 232 N HA 0.418 5.160 4.740 0.005 0.000 0.280 232 N C -0.268 175.230 175.510 -0.019 0.000 1.205 232 N CA -0.575 52.466 53.050 -0.016 0.000 0.959 232 N CB 1.803 40.285 38.487 -0.009 0.000 1.206 232 N HN 0.153 nan 8.380 nan 0.000 0.545 233 V N -2.347 117.555 119.914 -0.020 0.000 2.567 233 V HA 0.286 4.409 4.120 0.005 0.000 0.289 233 V C 0.561 176.646 176.094 -0.016 0.000 1.049 233 V CA -0.921 61.367 62.300 -0.020 0.000 0.969 233 V CB 0.709 32.520 31.823 -0.021 0.000 0.995 233 V HN 0.881 nan 8.190 nan 0.000 0.471 234 E N 2.965 123.156 120.200 -0.016 0.000 2.608 234 E HA 0.261 4.614 4.350 0.005 0.000 0.259 234 E C 1.262 177.855 176.600 -0.011 0.000 0.951 234 E CA 1.245 57.636 56.400 -0.014 0.000 0.945 234 E CB -0.093 29.598 29.700 -0.014 0.000 0.916 234 E HN 1.612 nan 8.360 nan 0.000 0.477 235 G N 3.955 112.749 108.800 -0.010 0.000 2.254 235 G HA2 -0.214 3.749 3.960 0.005 0.000 0.225 235 G HA3 -0.214 3.749 3.960 0.005 0.000 0.225 235 G C -0.107 174.789 174.900 -0.007 0.000 1.003 235 G CA 0.106 45.201 45.100 -0.008 0.000 0.622 235 G HN 0.641 nan 8.290 nan 0.000 0.507 236 D N 1.100 121.495 120.400 -0.008 0.000 2.377 236 D HA 0.478 5.120 4.640 0.005 0.000 0.245 236 D C 1.070 177.368 176.300 -0.004 0.000 1.196 236 D CA 0.544 54.540 54.000 -0.006 0.000 0.962 236 D CB -0.158 40.637 40.800 -0.008 0.000 1.127 236 D HN 0.815 nan 8.370 nan 0.000 0.471 237 N N -0.479 118.220 118.700 -0.001 0.000 2.356 237 N HA 0.360 5.103 4.740 0.005 0.000 0.252 237 N C 0.122 175.634 175.510 0.003 0.000 1.241 237 N CA 0.224 53.275 53.050 0.002 0.000 0.861 237 N CB 0.003 38.492 38.487 0.004 0.000 1.075 237 N HN 0.589 nan 8.380 nan 0.000 0.461 238 A N 1.071 123.894 122.820 0.005 0.000 2.450 238 A HA 0.509 4.832 4.320 0.005 0.000 0.255 238 A C 0.072 177.665 177.584 0.015 0.000 1.096 238 A CA -0.162 51.879 52.037 0.007 0.000 0.778 238 A CB -0.095 18.909 19.000 0.006 0.000 1.031 238 A HN 1.180 nan 8.150 nan 0.000 0.494 239 V N 5.876 125.801 119.914 0.018 0.000 2.340 239 V HA 0.283 4.406 4.120 0.005 0.000 0.277 239 V C -2.474 173.644 176.094 0.041 0.000 1.017 239 V CA -1.533 60.784 62.300 0.028 0.000 0.820 239 V CB 1.192 33.028 31.823 0.022 0.000 1.028 239 V HN 0.772 nan 8.190 nan 0.000 0.436 240 P HA 0.213 nan 4.420 nan 0.000 0.269 240 P C 0.056 177.422 177.300 0.111 0.000 1.215 240 P CA -0.171 62.975 63.100 0.077 0.000 0.780 240 P CB 0.556 32.300 31.700 0.074 0.000 0.898 241 M N 2.394 122.094 119.600 0.166 0.000 3.237 241 M HA 0.043 4.526 4.480 0.005 0.000 0.266 241 M C 1.476 177.979 176.300 0.338 0.000 1.456 241 M CA 0.430 55.868 55.300 0.230 0.000 1.593 241 M CB -0.439 32.388 32.600 0.378 0.000 1.129 241 M HN 0.491 nan 8.290 nan 0.000 0.547 242 Q N 1.186 121.127 119.800 0.235 0.000 2.084 242 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 242 Q C -0.172 176.106 176.000 0.464 0.000 0.978 242 Q CA 1.600 57.615 55.803 0.354 0.000 0.844 242 Q CB 0.285 29.235 28.738 0.354 0.000 0.898 242 Q HN 0.804 nan 8.270 nan 0.000 0.426 243 H N -3.622 115.491 119.070 0.070 0.000 3.014 243 H HA 0.391 4.950 4.556 0.005 0.000 0.337 243 H C -1.265 173.710 175.328 -0.589 0.000 1.320 243 H CA -0.811 55.094 56.048 -0.238 0.000 1.128 243 H CB 0.538 30.228 29.762 -0.120 0.000 1.862 243 H HN 0.031 nan 8.280 nan 0.000 0.536 244 N N 0.179 118.352 118.700 -0.879 0.000 2.527 244 N HA 0.094 4.836 4.740 0.005 0.000 0.279 244 N C -1.589 173.471 175.510 -0.749 0.000 1.571 244 N CA -0.635 51.544 53.050 -1.451 0.000 0.858 244 N CB -0.780 37.061 38.487 -1.076 0.000 1.422 244 N HN 0.846 nan 8.380 nan 0.000 0.491 245 N N -0.651 117.836 118.700 -0.357 0.000 2.362 245 N HA 0.353 5.096 4.740 0.005 0.000 0.298 245 N C -0.716 174.811 175.510 0.029 0.000 1.048 245 N CA -0.934 52.083 53.050 -0.056 0.000 0.858 245 N CB 2.009 40.445 38.487 -0.085 0.000 1.218 245 N HN 0.125 nan 8.380 nan 0.000 0.488 246 R N 1.905 122.458 120.500 0.089 0.000 2.349 246 R HA 0.396 4.739 4.340 0.005 0.000 0.299 246 R C -2.411 173.881 176.300 -0.012 0.000 1.027 246 R CA -1.847 54.286 56.100 0.055 0.000 0.958 246 R CB 0.681 31.055 30.300 0.123 0.000 1.047 246 R HN 0.481 nan 8.270 nan 0.000 0.468 247 P HA -0.050 nan 4.420 nan 0.000 0.267 247 P C -0.585 176.687 177.300 -0.047 0.000 1.201 247 P CA 0.067 63.164 63.100 -0.005 0.000 0.775 247 P CB 0.441 32.123 31.700 -0.029 0.000 0.854 248 T N 0.249 114.770 114.554 -0.056 0.000 2.926 248 T HA 0.178 4.530 4.350 0.005 0.000 0.307 248 T C 0.105 174.751 174.700 -0.091 0.000 1.059 248 T CA -0.577 61.455 62.100 -0.114 0.000 1.122 248 T CB 0.256 69.048 68.868 -0.127 0.000 0.972 248 T HN 0.246 nan 8.240 nan 0.000 0.545 249 Q N 1.120 120.859 119.800 -0.102 0.000 2.306 249 Q HA 0.485 4.828 4.340 0.005 0.000 0.269 249 Q C -2.591 173.367 176.000 -0.071 0.000 1.053 249 Q CA -2.415 53.351 55.803 -0.062 0.000 0.879 249 Q CB 0.894 29.616 28.738 -0.025 0.000 1.344 249 Q HN 0.523 nan 8.270 nan 0.000 0.464 250 P HA 0.079 nan 4.420 nan 0.000 0.276 250 P C 0.556 177.832 177.300 -0.040 0.000 1.235 250 P CA -0.315 62.759 63.100 -0.042 0.000 0.772 250 P CB 0.592 32.279 31.700 -0.021 0.000 0.871 251 L N 3.102 124.288 121.223 -0.062 0.000 2.131 251 L HA -0.121 4.222 4.340 0.005 0.000 0.210 251 L C 0.799 177.664 176.870 -0.007 0.000 1.092 251 L CA 1.543 56.348 54.840 -0.058 0.000 0.759 251 L CB -1.004 41.006 42.059 -0.081 0.000 0.903 251 L HN 0.419 nan 8.230 nan 0.000 0.435 252 K N 0.198 120.596 120.400 -0.003 0.000 3.148 252 K HA -0.234 4.089 4.320 0.005 0.000 0.267 252 K C 1.088 177.700 176.600 0.020 0.000 0.996 252 K CA 0.789 57.083 56.287 0.013 0.000 0.737 252 K CB -2.278 30.238 32.500 0.027 0.000 1.308 252 K HN 0.639 nan 8.250 nan 0.000 0.470 253 G N -0.701 108.106 108.800 0.012 0.000 2.225 253 G HA2 -0.378 3.585 3.960 0.005 0.000 0.254 253 G HA3 -0.378 3.585 3.960 0.005 0.000 0.254 253 G C 0.364 175.281 174.900 0.029 0.000 0.988 253 G CA 0.498 45.609 45.100 0.018 0.000 0.625 253 G HN 0.430 nan 8.290 nan 0.000 0.527 254 R N 0.822 121.346 120.500 0.040 0.000 2.811 254 R HA 0.420 4.763 4.340 0.005 0.000 0.265 254 R C -0.109 176.218 176.300 0.045 0.000 1.026 254 R CA 1.228 57.367 56.100 0.065 0.000 1.142 254 R CB 0.181 30.540 30.300 0.098 0.000 1.027 254 R HN 0.237 nan 8.270 nan 0.000 0.465 255 T N 1.388 115.984 114.554 0.071 0.000 2.824 255 T HA 0.277 4.629 4.350 0.005 0.000 0.282 255 T C -0.454 174.305 174.700 0.099 0.000 0.993 255 T CA -0.759 61.374 62.100 0.055 0.000 0.967 255 T CB 1.808 70.705 68.868 0.048 0.000 0.960 255 T HN 0.157 nan 8.240 nan 0.000 0.441 256 V N 4.218 124.169 119.914 0.061 0.000 2.461 256 V HA 0.341 4.464 4.120 0.005 0.000 0.275 256 V C 0.616 176.790 176.094 0.133 0.000 1.047 256 V CA -0.591 61.784 62.300 0.124 0.000 0.955 256 V CB 0.513 32.336 31.823 0.001 0.000 0.988 256 V HN 0.690 nan 8.190 nan 0.000 0.471 257 R N 3.063 123.670 120.500 0.179 0.000 2.312 257 R HA 0.711 5.053 4.340 0.005 0.000 0.311 257 R C -0.090 176.251 176.300 0.068 0.000 1.004 257 R CA -0.321 55.840 56.100 0.100 0.000 0.902 257 R CB 1.610 31.956 30.300 0.078 0.000 1.073 257 R HN 0.827 nan 8.270 nan 0.000 0.457 258 A N 1.071 123.821 122.820 -0.118 0.000 2.295 258 A HA 0.266 4.588 4.320 0.005 0.000 0.318 258 A C 0.808 177.951 177.584 -0.734 0.000 1.134 258 A CA -0.587 51.167 52.037 -0.471 0.000 0.827 258 A CB 1.007 19.541 19.000 -0.776 0.000 1.136 258 A HN 0.826 nan 8.150 nan 0.000 0.493 259 S N -0.016 115.145 115.700 -0.898 0.000 2.556 259 S HA 0.397 4.870 4.470 0.005 0.000 0.216 259 S C 0.117 174.354 174.600 -0.606 0.000 0.970 259 S CA 0.088 57.809 58.200 -0.798 0.000 0.912 259 S CB -0.682 61.738 63.200 -1.300 0.000 0.790 259 S HN 0.986 nan 8.310 nan 0.000 0.504 260 F N 0.000 119.503 119.950 -0.745 0.000 2.286 260 F HA 0.000 4.530 4.527 0.004 0.000 0.279 260 F CA 0.000 57.700 58.000 -0.500 0.000 1.383 260 F CB 0.000 38.769 39.000 -0.385 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574