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 1nic_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.236 176.300 -0.106 0.000 2.045 8 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 8 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 9 I N 2.154 122.620 120.570 -0.173 0.000 2.286 9 I HA -0.136 4.056 4.170 0.037 0.000 0.248 9 I C 2.269 178.280 176.117 -0.177 0.000 1.115 9 I CA 1.705 62.842 61.300 -0.272 0.000 1.392 9 I CB -1.672 36.096 38.000 -0.388 0.000 1.065 9 I HN 0.203 nan 8.210 nan 0.000 0.418 10 S N 0.401 116.024 115.700 -0.127 0.000 2.372 10 S HA -0.223 4.269 4.470 0.037 0.000 0.227 10 S C 1.893 176.447 174.600 -0.076 0.000 1.044 10 S CA 2.077 60.223 58.200 -0.091 0.000 1.050 10 S CB -1.202 61.957 63.200 -0.069 0.000 0.901 10 S HN 0.444 nan 8.310 nan 0.000 0.447 11 T N 2.047 116.559 114.554 -0.070 0.000 3.118 11 T HA 0.302 4.674 4.350 0.037 0.000 0.260 11 T C 0.558 175.227 174.700 -0.051 0.000 1.139 11 T CA 0.160 62.228 62.100 -0.053 0.000 1.085 11 T CB -0.392 68.451 68.868 -0.042 0.000 0.934 11 T HN 0.268 nan 8.240 nan 0.000 0.518 12 L N 2.717 123.900 121.223 -0.067 0.000 2.418 12 L HA 0.314 4.676 4.340 0.037 0.000 0.265 12 L C -1.772 175.068 176.870 -0.049 0.000 1.143 12 L CA -2.106 52.702 54.840 -0.053 0.000 0.809 12 L CB 0.296 42.317 42.059 -0.063 0.000 1.124 12 L HN -0.024 nan 8.230 nan 0.000 0.456 13 P HA 0.300 nan 4.420 nan 0.000 0.276 13 P C -1.347 175.925 177.300 -0.045 0.000 1.244 13 P CA -0.491 62.586 63.100 -0.038 0.000 0.801 13 P CB 0.886 32.569 31.700 -0.030 0.000 1.006 14 R N 0.161 120.629 120.500 -0.054 0.000 2.686 14 R HA 0.709 5.071 4.340 0.037 0.000 0.283 14 R C -1.210 175.044 176.300 -0.077 0.000 0.978 14 R CA -1.101 54.956 56.100 -0.070 0.000 0.897 14 R CB 2.475 32.729 30.300 -0.076 0.000 1.192 14 R HN 0.279 nan 8.270 nan 0.000 0.457 15 V N 2.338 122.189 119.914 -0.105 0.000 2.638 15 V HA 0.470 4.612 4.120 0.037 0.000 0.306 15 V C -1.336 174.647 176.094 -0.184 0.000 1.052 15 V CA -0.802 61.428 62.300 -0.117 0.000 0.885 15 V CB 2.007 33.773 31.823 -0.095 0.000 0.999 15 V HN 0.667 nan 8.190 nan 0.000 0.424 16 K N 4.890 125.190 120.400 -0.166 0.000 2.156 16 K HA 0.698 5.040 4.320 0.037 0.000 0.271 16 K C -1.210 175.249 176.600 -0.235 0.000 0.995 16 K CA -0.227 55.935 56.287 -0.209 0.000 0.890 16 K CB 1.675 34.097 32.500 -0.130 0.000 1.073 16 K HN 0.744 nan 8.250 nan 0.000 0.454 17 V N 3.609 123.306 119.914 -0.362 0.000 2.540 17 V HA 0.481 4.623 4.120 0.037 0.000 0.302 17 V C -1.439 174.548 176.094 -0.179 0.000 1.035 17 V CA -0.643 61.460 62.300 -0.328 0.000 0.873 17 V CB 1.745 33.243 31.823 -0.541 0.000 0.992 17 V HN 0.898 nan 8.190 nan 0.000 0.428 18 D N 6.874 127.226 120.400 -0.080 0.000 2.280 18 D HA 0.318 4.980 4.640 0.037 0.000 0.243 18 D C -0.181 176.155 176.300 0.059 0.000 1.129 18 D CA -0.258 53.748 54.000 0.012 0.000 0.848 18 D CB 1.835 42.648 40.800 0.022 0.000 1.107 18 D HN 0.353 nan 8.370 nan 0.000 0.471 19 L N 2.012 123.309 121.223 0.123 0.000 2.453 19 L HA 0.296 4.658 4.340 0.037 0.000 0.261 19 L C 0.697 177.682 176.870 0.193 0.000 1.179 19 L CA -0.416 54.539 54.840 0.191 0.000 0.813 19 L CB 0.941 43.118 42.059 0.197 0.000 1.110 19 L HN 0.206 nan 8.230 nan 0.000 0.466 20 V N -0.684 119.376 119.914 0.244 0.000 2.960 20 V HA 0.585 4.727 4.120 0.037 0.000 0.315 20 V C -0.128 176.114 176.094 0.246 0.000 1.087 20 V CA -1.382 61.052 62.300 0.223 0.000 0.982 20 V CB 1.857 33.819 31.823 0.233 0.000 1.039 20 V HN 0.613 nan 8.190 nan 0.000 0.437 21 K N 3.034 123.576 120.400 0.236 0.000 2.401 21 K HA 0.435 4.777 4.320 0.037 0.000 0.278 21 K C -2.536 174.238 176.600 0.290 0.000 1.018 21 K CA -1.288 55.141 56.287 0.236 0.000 0.981 21 K CB 0.543 33.167 32.500 0.206 0.000 0.933 21 K HN 0.589 nan 8.250 nan 0.000 0.477 22 P HA -0.009 nan 4.420 nan 0.000 0.269 22 P C -2.093 175.200 177.300 -0.011 0.000 1.215 22 P CA -0.984 62.177 63.100 0.101 0.000 0.780 22 P CB 0.382 32.080 31.700 -0.005 0.000 0.898 23 P HA 0.020 nan 4.420 nan 0.000 0.245 23 P C -0.287 176.895 177.300 -0.197 0.000 1.212 23 P CA 0.510 63.435 63.100 -0.293 0.000 0.774 23 P CB 0.037 31.454 31.700 -0.472 0.000 0.999 24 F N 0.031 120.097 119.950 0.194 0.000 2.406 24 F HA 0.271 4.822 4.527 0.039 0.000 0.327 24 F C 1.078 176.973 175.800 0.158 0.000 1.153 24 F CA -0.612 57.490 58.000 0.170 0.000 1.218 24 F CB 0.370 39.456 39.000 0.142 0.000 1.215 24 F HN -0.363 nan 8.300 nan 0.000 0.570 25 V N 0.714 120.808 119.914 0.300 0.000 2.735 25 V HA 0.225 4.367 4.120 0.037 0.000 0.310 25 V C -0.086 176.137 176.094 0.216 0.000 1.061 25 V CA -1.130 61.286 62.300 0.192 0.000 0.913 25 V CB 1.562 33.437 31.823 0.087 0.000 1.005 25 V HN 0.836 nan 8.190 nan 0.000 0.428 26 H N 2.813 122.024 119.070 0.235 0.000 2.852 26 H HA 0.487 5.065 4.556 0.037 0.000 0.362 26 H C 0.207 175.706 175.328 0.286 0.000 1.122 26 H CA 0.033 56.217 56.048 0.227 0.000 1.419 26 H CB 0.980 30.875 29.762 0.221 0.000 1.401 26 H HN 0.811 nan 8.280 nan 0.000 0.609 27 A N 2.916 125.947 122.820 0.351 0.000 2.531 27 A HA 0.281 4.623 4.320 0.037 0.000 0.236 27 A C -0.292 177.493 177.584 0.334 0.000 1.062 27 A CA 0.653 52.814 52.037 0.207 0.000 0.760 27 A CB -0.627 18.448 19.000 0.126 0.000 0.995 27 A HN 1.053 nan 8.150 nan 0.000 0.501 28 H N -1.251 117.895 119.070 0.126 0.000 2.917 28 H HA 0.631 5.210 4.556 0.037 0.000 0.299 28 H C -1.846 173.545 175.328 0.106 0.000 1.418 28 H CA -1.055 55.077 56.048 0.139 0.000 1.138 28 H CB 0.771 30.584 29.762 0.085 0.000 1.830 28 H HN 0.395 nan 8.280 nan 0.000 0.514 29 D N 0.690 121.240 120.400 0.250 0.000 2.192 29 D HA 0.137 4.799 4.640 0.037 0.000 0.246 29 D C 0.385 176.880 176.300 0.325 0.000 1.042 29 D CA -0.451 53.643 54.000 0.157 0.000 0.847 29 D CB 2.472 43.337 40.800 0.108 0.000 1.186 29 D HN 0.662 nan 8.370 nan 0.000 0.461 30 Q N 0.238 120.116 119.800 0.130 0.000 2.020 30 Q HA 0.018 4.380 4.340 0.037 0.000 0.198 30 Q C 0.402 176.524 176.000 0.204 0.000 0.974 30 Q CA 0.785 56.667 55.803 0.131 0.000 0.829 30 Q CB 0.299 28.951 28.738 -0.143 0.000 0.894 30 Q HN 0.264 nan 8.270 nan 0.000 0.433 31 V N 1.638 121.582 119.914 0.049 0.000 2.432 31 V HA 0.308 4.450 4.120 0.037 0.000 0.275 31 V C -0.171 175.853 176.094 -0.118 0.000 1.043 31 V CA -0.684 61.605 62.300 -0.017 0.000 0.925 31 V CB 0.946 32.740 31.823 -0.049 0.000 0.985 31 V HN 0.252 nan 8.190 nan 0.000 0.466 32 A N 4.599 127.233 122.820 -0.310 0.000 2.524 32 A HA 0.282 4.624 4.320 0.037 0.000 0.250 32 A C 0.994 178.454 177.584 -0.206 0.000 1.078 32 A CA -0.042 51.718 52.037 -0.461 0.000 0.761 32 A CB 0.069 18.716 19.000 -0.588 0.000 1.012 32 A HN 0.860 nan 8.150 nan 0.000 0.500 33 K N 0.478 120.787 120.400 -0.152 0.000 2.356 33 K HA 0.092 4.435 4.320 0.037 0.000 0.195 33 K C 0.985 177.540 176.600 -0.074 0.000 1.037 33 K CA 1.304 57.538 56.287 -0.088 0.000 1.014 33 K CB 0.322 32.787 32.500 -0.059 0.000 0.815 33 K HN 0.908 nan 8.250 nan 0.000 0.507 34 T N -3.828 110.675 114.554 -0.086 0.000 2.883 34 T HA 0.713 5.085 4.350 0.037 0.000 0.284 34 T C 0.711 175.373 174.700 -0.064 0.000 1.041 34 T CA -0.796 61.268 62.100 -0.060 0.000 1.007 34 T CB 1.549 70.392 68.868 -0.042 0.000 1.220 34 T HN 0.024 nan 8.240 nan 0.000 0.552 35 G N -0.027 108.749 108.800 -0.039 0.000 2.510 35 G HA2 0.606 4.588 3.960 0.037 0.000 0.280 35 G HA3 0.606 4.588 3.960 0.037 0.000 0.280 35 G C -2.635 172.257 174.900 -0.014 0.000 1.386 35 G CA -1.661 43.422 45.100 -0.028 0.000 1.047 35 G HN 0.665 nan 8.290 nan 0.000 0.527 36 P HA 0.203 nan 4.420 nan 0.000 0.266 36 P C -0.255 177.076 177.300 0.051 0.000 1.195 36 P CA 0.490 63.613 63.100 0.038 0.000 0.768 36 P CB 0.557 32.296 31.700 0.064 0.000 0.838 37 R N 1.034 121.571 120.500 0.061 0.000 2.855 37 R HA 0.621 4.983 4.340 0.037 0.000 0.266 37 R C -1.249 175.092 176.300 0.068 0.000 1.034 37 R CA -1.208 54.916 56.100 0.041 0.000 0.944 37 R CB 1.479 31.782 30.300 0.005 0.000 1.219 37 R HN 0.110 nan 8.270 nan 0.000 0.474 38 V N 2.250 122.170 119.914 0.010 0.000 2.364 38 V HA 0.249 4.391 4.120 0.037 0.000 0.272 38 V C -0.344 175.703 176.094 -0.079 0.000 1.036 38 V CA -0.580 61.713 62.300 -0.012 0.000 0.880 38 V CB 1.474 33.255 31.823 -0.069 0.000 0.991 38 V HN 0.386 nan 8.190 nan 0.000 0.460 39 V N 5.400 125.248 119.914 -0.110 0.000 2.350 39 V HA 0.371 4.513 4.120 0.037 0.000 0.276 39 V C 0.122 176.000 176.094 -0.360 0.000 1.028 39 V CA -0.663 61.485 62.300 -0.253 0.000 0.860 39 V CB 1.231 32.924 31.823 -0.217 0.000 0.990 39 V HN 0.898 nan 8.190 nan 0.000 0.453 40 E N 4.644 124.588 120.200 -0.426 0.000 2.174 40 E HA 0.626 4.998 4.350 0.037 0.000 0.282 40 E C -1.359 174.955 176.600 -0.477 0.000 0.992 40 E CA -0.249 55.960 56.400 -0.319 0.000 0.803 40 E CB 1.597 31.190 29.700 -0.179 0.000 1.090 40 E HN 0.532 nan 8.360 nan 0.000 0.396 41 F N 0.408 120.315 119.950 -0.071 0.000 2.593 41 F HA 0.462 5.012 4.527 0.038 0.000 0.320 41 F C 0.185 175.966 175.800 -0.031 0.000 1.060 41 F CA -0.761 57.204 58.000 -0.060 0.000 0.940 41 F CB 2.408 41.371 39.000 -0.060 0.000 1.268 41 F HN 0.144 nan 8.300 nan 0.000 0.475 42 T N 3.141 117.812 114.554 0.195 0.000 2.879 42 T HA 0.601 4.973 4.350 0.037 0.000 0.290 42 T C -0.676 174.091 174.700 0.112 0.000 0.993 42 T CA -0.598 61.573 62.100 0.118 0.000 0.975 42 T CB 1.103 70.016 68.868 0.075 0.000 0.981 42 T HN 0.389 nan 8.240 nan 0.000 0.439 43 M N 2.320 121.978 119.600 0.097 0.000 2.395 43 M HA 0.425 4.927 4.480 0.037 0.000 0.307 43 M C -0.647 175.724 176.300 0.119 0.000 1.091 43 M CA -0.696 54.667 55.300 0.106 0.000 0.919 43 M CB 2.552 35.201 32.600 0.082 0.000 1.662 43 M HN 0.448 nan 8.290 nan 0.000 0.440 44 T N 3.732 118.353 114.554 0.113 0.000 2.779 44 T HA 0.567 4.939 4.350 0.037 0.000 0.280 44 T C -0.011 174.728 174.700 0.065 0.000 0.987 44 T CA -0.497 61.653 62.100 0.082 0.000 0.966 44 T CB 0.821 69.725 68.868 0.059 0.000 0.933 44 T HN 0.445 nan 8.240 nan 0.000 0.442 45 I N 2.957 123.537 120.570 0.018 0.000 2.529 45 I HA 0.207 4.399 4.170 0.037 0.000 0.284 45 I C 0.825 176.879 176.117 -0.105 0.000 1.082 45 I CA 0.150 61.383 61.300 -0.112 0.000 1.406 45 I CB 0.527 38.398 38.000 -0.215 0.000 1.405 45 I HN 0.461 nan 8.210 nan 0.000 0.548 46 E N 6.145 126.257 120.200 -0.147 0.000 2.316 46 E HA 0.254 4.626 4.350 0.037 0.000 0.254 46 E C -1.217 175.311 176.600 -0.120 0.000 0.902 46 E CA -0.522 55.822 56.400 -0.092 0.000 0.801 46 E CB 1.402 31.076 29.700 -0.043 0.000 1.270 46 E HN 0.538 nan 8.360 nan 0.000 0.414 47 E N 3.657 123.804 120.200 -0.088 0.000 2.229 47 E HA 0.206 4.578 4.350 0.037 0.000 0.283 47 E C -0.359 176.228 176.600 -0.022 0.000 1.030 47 E CA -0.034 56.326 56.400 -0.066 0.000 0.836 47 E CB 0.974 30.663 29.700 -0.018 0.000 1.068 47 E HN 0.338 nan 8.360 nan 0.000 0.401 48 K N 1.789 122.171 120.400 -0.030 0.000 2.575 48 K HA 0.396 4.738 4.320 0.037 0.000 0.279 48 K C -0.993 175.547 176.600 -0.099 0.000 0.969 48 K CA -1.068 55.198 56.287 -0.035 0.000 0.868 48 K CB 1.417 33.891 32.500 -0.043 0.000 1.457 48 K HN 0.064 nan 8.250 nan 0.000 0.426 49 K N 1.384 121.692 120.400 -0.152 0.000 2.270 49 K HA 0.366 4.708 4.320 0.037 0.000 0.276 49 K C -0.796 175.692 176.600 -0.187 0.000 1.023 49 K CA -0.480 55.644 56.287 -0.271 0.000 0.955 49 K CB 0.704 33.028 32.500 -0.293 0.000 0.975 49 K HN 0.463 nan 8.250 nan 0.000 0.471 50 L N 2.990 124.083 121.223 -0.217 0.000 2.464 50 L HA 0.294 4.656 4.340 0.037 0.000 0.266 50 L C -1.003 175.739 176.870 -0.213 0.000 0.965 50 L CA -1.044 53.687 54.840 -0.181 0.000 0.833 50 L CB 2.088 44.040 42.059 -0.178 0.000 1.296 50 L HN 0.416 nan 8.230 nan 0.000 0.405 51 V N 4.639 124.454 119.914 -0.166 0.000 2.407 51 V HA 0.369 4.511 4.120 0.037 0.000 0.278 51 V C 0.678 176.664 176.094 -0.180 0.000 1.037 51 V CA -0.192 62.006 62.300 -0.171 0.000 0.900 51 V CB 1.353 33.109 31.823 -0.112 0.000 0.983 51 V HN 0.789 nan 8.190 nan 0.000 0.459 52 I N 1.345 121.760 120.570 -0.258 0.000 3.860 52 I HA 0.461 4.653 4.170 0.037 0.000 0.319 52 I C 0.199 176.230 176.117 -0.144 0.000 1.279 52 I CA 0.057 61.205 61.300 -0.253 0.000 1.220 52 I CB -0.003 37.704 38.000 -0.488 0.000 1.027 52 I HN 0.763 nan 8.210 nan 0.000 0.428 53 D N -0.198 120.144 120.400 -0.097 0.000 2.744 53 D HA 0.283 4.945 4.640 0.037 0.000 0.304 53 D C 0.572 176.873 176.300 0.003 0.000 1.179 53 D CA -0.860 53.139 54.000 -0.001 0.000 1.024 53 D CB 0.918 41.779 40.800 0.102 0.000 1.453 53 D HN -0.216 nan 8.370 nan 0.000 0.529 54 R N -0.741 119.774 120.500 0.025 0.000 2.115 54 R HA 0.024 4.386 4.340 0.037 0.000 0.230 54 R C 0.920 177.234 176.300 0.024 0.000 1.111 54 R CA 1.247 57.360 56.100 0.021 0.000 0.976 54 R CB -0.143 30.172 30.300 0.024 0.000 0.870 54 R HN 0.442 nan 8.270 nan 0.000 0.445 55 E N -0.824 119.401 120.200 0.042 0.000 2.502 55 E HA 0.122 4.494 4.350 0.037 0.000 0.194 55 E C 0.756 177.376 176.600 0.034 0.000 1.062 55 E CA 0.645 57.073 56.400 0.046 0.000 0.867 55 E CB 0.590 30.338 29.700 0.080 0.000 0.888 55 E HN 0.435 nan 8.360 nan 0.000 0.510 56 G N 0.577 109.384 108.800 0.011 0.000 2.132 56 G HA2 -0.280 3.702 3.960 0.037 0.000 0.234 56 G HA3 -0.280 3.702 3.960 0.037 0.000 0.234 56 G C 0.312 175.193 174.900 -0.030 0.000 0.989 56 G CA 0.241 45.332 45.100 -0.014 0.000 0.676 56 G HN 0.248 nan 8.290 nan 0.000 0.522 57 T N 0.729 115.265 114.554 -0.029 0.000 2.867 57 T HA 0.388 4.760 4.350 0.037 0.000 0.297 57 T C 0.244 174.835 174.700 -0.181 0.000 0.989 57 T CA 0.816 62.868 62.100 -0.079 0.000 1.159 57 T CB 1.473 70.254 68.868 -0.145 0.000 0.928 57 T HN 0.465 nan 8.240 nan 0.000 0.538 58 E N 2.421 122.523 120.200 -0.162 0.000 2.212 58 E HA 0.651 5.023 4.350 0.037 0.000 0.268 58 E C -0.493 175.979 176.600 -0.212 0.000 0.902 58 E CA -0.830 55.451 56.400 -0.198 0.000 0.779 58 E CB 1.101 30.711 29.700 -0.149 0.000 1.172 58 E HN 0.687 nan 8.360 nan 0.000 0.409 59 I N -0.157 120.244 120.570 -0.283 0.000 3.145 59 I HA 0.495 4.687 4.170 0.037 0.000 0.313 59 I C -1.206 174.749 176.117 -0.270 0.000 1.122 59 I CA -1.010 60.152 61.300 -0.231 0.000 0.987 59 I CB 2.123 39.888 38.000 -0.392 0.000 1.236 59 I HN 0.514 nan 8.210 nan 0.000 0.453 60 H N 2.998 122.034 119.070 -0.056 0.000 2.724 60 H HA 0.660 5.238 4.556 0.036 0.000 0.278 60 H C 0.057 175.318 175.328 -0.110 0.000 1.159 60 H CA -0.062 55.954 56.048 -0.053 0.000 1.254 60 H CB 1.043 30.807 29.762 0.003 0.000 1.412 60 H HN 0.781 nan 8.280 nan 0.000 0.488 61 A N 3.766 126.540 122.820 -0.077 0.000 2.340 61 A HA 0.461 4.803 4.320 0.037 0.000 0.268 61 A C -0.043 177.471 177.584 -0.117 0.000 1.100 61 A CA -0.489 51.501 52.037 -0.079 0.000 0.803 61 A CB 0.328 19.291 19.000 -0.062 0.000 1.043 61 A HN 0.701 nan 8.150 nan 0.000 0.488 62 M N 2.611 122.109 119.600 -0.171 0.000 2.125 62 M HA 0.361 4.863 4.480 0.037 0.000 0.321 62 M C -0.054 176.078 176.300 -0.280 0.000 0.983 62 M CA -0.234 54.898 55.300 -0.279 0.000 0.934 62 M CB 1.848 34.218 32.600 -0.383 0.000 1.542 62 M HN 0.863 nan 8.290 nan 0.000 0.424 63 T N -0.607 113.774 114.554 -0.289 0.000 2.924 63 T HA 0.718 5.090 4.350 0.037 0.000 0.291 63 T C -0.864 173.670 174.700 -0.277 0.000 1.045 63 T CA -0.665 61.306 62.100 -0.215 0.000 1.015 63 T CB 1.394 70.223 68.868 -0.065 0.000 1.103 63 T HN 0.280 nan 8.240 nan 0.000 0.496 64 F N 2.121 122.076 119.950 0.007 0.000 2.361 64 F HA 0.480 5.029 4.527 0.036 0.000 0.364 64 F C 1.000 176.828 175.800 0.047 0.000 1.120 64 F CA -0.659 57.358 58.000 0.029 0.000 1.102 64 F CB 0.593 39.663 39.000 0.117 0.000 1.183 64 F HN 0.755 nan 8.300 nan 0.000 0.476 65 N N 2.236 121.054 118.700 0.196 0.000 2.782 65 N HA -0.193 4.569 4.740 0.037 0.000 0.251 65 N C 1.056 176.625 175.510 0.098 0.000 1.101 65 N CA 1.301 54.435 53.050 0.140 0.000 0.764 65 N CB -1.159 37.426 38.487 0.163 0.000 1.122 65 N HN 1.072 nan 8.380 nan 0.000 0.561 66 G N -2.196 106.641 108.800 0.062 0.000 2.184 66 G HA2 -0.277 3.705 3.960 0.037 0.000 0.264 66 G HA3 -0.277 3.705 3.960 0.037 0.000 0.264 66 G C 0.038 174.963 174.900 0.043 0.000 0.975 66 G CA 1.174 46.295 45.100 0.036 0.000 0.642 66 G HN 1.513 nan 8.290 nan 0.000 0.536 67 S N -1.498 114.246 115.700 0.074 0.000 2.600 67 S HA 0.815 5.307 4.470 0.037 0.000 0.300 67 S C -0.721 173.922 174.600 0.072 0.000 1.087 67 S CA -0.505 57.737 58.200 0.070 0.000 0.965 67 S CB 3.147 66.403 63.200 0.094 0.000 1.089 67 S HN 1.019 nan 8.310 nan 0.000 0.496 68 V N 3.372 123.312 119.914 0.044 0.000 2.409 68 V HA 0.505 4.647 4.120 0.037 0.000 0.290 68 V C -2.168 173.910 176.094 -0.026 0.000 1.017 68 V CA -1.668 60.652 62.300 0.033 0.000 0.841 68 V CB 1.348 33.214 31.823 0.071 0.000 1.003 68 V HN 0.863 nan 8.190 nan 0.000 0.426 69 P HA 0.260 nan 4.420 nan 0.000 0.277 69 P C 0.352 177.726 177.300 0.123 0.000 1.271 69 P CA -0.000 63.099 63.100 -0.001 0.000 0.795 69 P CB 0.966 32.613 31.700 -0.089 0.000 1.101 70 G N 0.226 109.157 108.800 0.219 0.000 2.634 70 G HA2 0.323 4.305 3.960 0.037 0.000 0.255 70 G HA3 0.323 4.305 3.960 0.037 0.000 0.255 70 G C -2.278 172.820 174.900 0.331 0.000 1.205 70 G CA -1.067 44.237 45.100 0.340 0.000 0.884 70 G HN 0.426 nan 8.290 nan 0.000 0.549 71 P HA 0.078 nan 4.420 nan 0.000 0.269 71 P C -0.427 177.008 177.300 0.226 0.000 1.215 71 P CA -0.440 62.829 63.100 0.282 0.000 0.780 71 P CB 1.117 32.954 31.700 0.228 0.000 0.898 72 L N 3.323 124.620 121.223 0.124 0.000 2.313 72 L HA 0.274 4.636 4.340 0.037 0.000 0.282 72 L C 0.215 177.102 176.870 0.029 0.000 1.092 72 L CA 0.083 54.850 54.840 -0.122 0.000 0.831 72 L CB -0.091 41.758 42.059 -0.350 0.000 1.159 72 L HN 0.304 nan 8.230 nan 0.000 0.442 73 M N 4.962 124.553 119.600 -0.015 0.000 2.264 73 M HA 0.485 4.987 4.480 0.037 0.000 0.352 73 M C -0.922 175.409 176.300 0.052 0.000 1.173 73 M CA -0.523 54.749 55.300 -0.047 0.000 1.075 73 M CB 1.712 33.997 32.600 -0.524 0.000 1.621 73 M HN 0.289 nan 8.290 nan 0.000 0.457 74 V N 4.223 124.308 119.914 0.286 0.000 2.483 74 V HA 0.705 4.847 4.120 0.037 0.000 0.297 74 V C -0.330 175.868 176.094 0.174 0.000 1.027 74 V CA -0.699 61.598 62.300 -0.006 0.000 0.855 74 V CB 1.555 33.076 31.823 -0.504 0.000 0.995 74 V HN 0.771 nan 8.190 nan 0.000 0.424 75 V N 1.314 121.247 119.914 0.032 0.000 3.105 75 V HA 0.722 4.864 4.120 0.037 0.000 0.311 75 V C -0.938 175.060 176.094 -0.161 0.000 1.287 75 V CA -0.785 61.539 62.300 0.039 0.000 1.066 75 V CB 2.560 34.433 31.823 0.083 0.000 1.105 75 V HN 0.785 nan 8.190 nan 0.000 0.462 76 H N -0.158 118.942 119.070 0.050 0.000 2.621 76 H HA 0.469 5.048 4.556 0.037 0.000 0.360 76 H C -0.581 174.753 175.328 0.010 0.000 1.163 76 H CA -0.371 55.700 56.048 0.039 0.000 1.194 76 H CB 2.161 31.942 29.762 0.031 0.000 1.649 76 H HN 0.948 nan 8.280 nan 0.000 0.532 77 E N 1.216 121.501 120.200 0.142 0.000 2.652 77 E HA -0.160 4.212 4.350 0.037 0.000 0.255 77 E C -0.270 176.339 176.600 0.014 0.000 0.952 77 E CA 0.619 57.060 56.400 0.068 0.000 0.947 77 E CB -0.050 29.700 29.700 0.083 0.000 0.912 77 E HN 0.763 nan 8.360 nan 0.000 0.489 78 N N 2.074 120.734 118.700 -0.068 0.000 2.948 78 N HA -0.169 4.593 4.740 0.037 0.000 0.239 78 N C -1.034 174.341 175.510 -0.224 0.000 0.954 78 N CA 0.696 53.653 53.050 -0.155 0.000 0.941 78 N CB -0.471 37.966 38.487 -0.082 0.000 1.101 78 N HN 0.518 nan 8.380 nan 0.000 0.579 79 D N -0.410 119.896 120.400 -0.157 0.000 2.377 79 D HA 0.231 4.893 4.640 0.037 0.000 0.245 79 D C -0.152 175.957 176.300 -0.318 0.000 1.196 79 D CA 0.414 54.349 54.000 -0.109 0.000 0.962 79 D CB 0.399 41.187 40.800 -0.020 0.000 1.127 79 D HN 0.052 nan 8.370 nan 0.000 0.471 80 Y N -0.438 119.768 120.300 -0.158 0.000 2.341 80 Y HA 0.356 4.929 4.550 0.039 0.000 0.337 80 Y C 0.137 175.837 175.900 -0.332 0.000 1.014 80 Y CA -0.831 57.118 58.100 -0.252 0.000 1.111 80 Y CB 1.491 39.846 38.460 -0.175 0.000 1.194 80 Y HN -0.078 nan 8.280 nan 0.000 0.462 81 V N 3.545 123.157 119.914 -0.503 0.000 2.383 81 V HA 0.262 4.404 4.120 0.037 0.000 0.275 81 V C -0.303 175.594 176.094 -0.329 0.000 1.036 81 V CA -0.796 61.201 62.300 -0.505 0.000 0.889 81 V CB 1.228 32.395 31.823 -1.092 0.000 0.985 81 V HN 0.729 nan 8.190 nan 0.000 0.459 82 E N 4.008 124.146 120.200 -0.105 0.000 2.145 82 E HA 0.519 4.891 4.350 0.037 0.000 0.262 82 E C -1.475 175.153 176.600 0.046 0.000 0.883 82 E CA -0.715 55.660 56.400 -0.042 0.000 0.748 82 E CB 1.723 31.395 29.700 -0.048 0.000 1.140 82 E HN 0.573 nan 8.360 nan 0.000 0.417 83 L N 4.527 125.790 121.223 0.067 0.000 2.313 83 L HA 0.457 4.819 4.340 0.037 0.000 0.283 83 L C -0.807 176.119 176.870 0.095 0.000 1.013 83 L CA -0.439 54.472 54.840 0.118 0.000 0.816 83 L CB 1.310 43.451 42.059 0.136 0.000 1.236 83 L HN 0.433 nan 8.230 nan 0.000 0.419 84 R N 4.804 125.359 120.500 0.090 0.000 2.207 84 R HA 0.538 4.900 4.340 0.037 0.000 0.334 84 R C -1.629 174.721 176.300 0.084 0.000 1.013 84 R CA -0.711 55.433 56.100 0.073 0.000 0.858 84 R CB 0.928 31.261 30.300 0.055 0.000 1.094 84 R HN 0.668 nan 8.270 nan 0.000 0.457 85 L N 6.895 128.170 121.223 0.087 0.000 2.305 85 L HA 0.500 4.862 4.340 0.037 0.000 0.284 85 L C -1.190 175.735 176.870 0.092 0.000 1.013 85 L CA -0.348 54.554 54.840 0.103 0.000 0.819 85 L CB 1.435 43.568 42.059 0.123 0.000 1.227 85 L HN 0.617 nan 8.230 nan 0.000 0.417 86 I N 4.685 125.309 120.570 0.090 0.000 2.378 86 I HA 0.392 4.584 4.170 0.037 0.000 0.291 86 I C -0.420 175.739 176.117 0.071 0.000 0.992 86 I CA -0.537 60.806 61.300 0.072 0.000 1.154 86 I CB 1.663 39.698 38.000 0.060 0.000 1.315 86 I HN 0.552 nan 8.210 nan 0.000 0.448 87 N N 8.696 127.439 118.700 0.071 0.000 2.706 87 N HA 0.364 5.126 4.740 0.037 0.000 0.240 87 N C -2.677 172.869 175.510 0.060 0.000 1.039 87 N CA -2.247 50.848 53.050 0.076 0.000 0.888 87 N CB 1.253 39.812 38.487 0.120 0.000 1.128 87 N HN 0.192 nan 8.380 nan 0.000 0.512 88 P HA 0.061 nan 4.420 nan 0.000 0.268 88 P C 0.247 177.570 177.300 0.038 0.000 1.208 88 P CA 0.026 63.148 63.100 0.037 0.000 0.777 88 P CB 0.967 32.684 31.700 0.029 0.000 0.875 89 D N 0.797 121.216 120.400 0.032 0.000 2.351 89 D HA -0.129 4.533 4.640 0.037 0.000 0.216 89 D C 1.004 177.320 176.300 0.027 0.000 0.968 89 D CA 1.347 55.364 54.000 0.028 0.000 0.899 89 D CB -0.965 39.849 40.800 0.023 0.000 0.907 89 D HN 0.424 nan 8.370 nan 0.000 0.514 90 T N -2.548 112.022 114.554 0.027 0.000 3.085 90 T HA -0.028 4.344 4.350 0.037 0.000 0.263 90 T C 0.993 175.711 174.700 0.029 0.000 1.127 90 T CA -0.176 61.939 62.100 0.025 0.000 1.103 90 T CB -0.053 68.828 68.868 0.022 0.000 0.921 90 T HN -0.046 nan 8.240 nan 0.000 0.510 91 N N 1.998 120.720 118.700 0.037 0.000 2.434 91 N HA 0.285 5.048 4.740 0.037 0.000 0.266 91 N C 1.283 176.819 175.510 0.043 0.000 1.223 91 N CA 0.421 53.501 53.050 0.050 0.000 0.972 91 N CB 1.479 40.017 38.487 0.085 0.000 1.207 91 N HN 0.456 nan 8.380 nan 0.000 0.525 92 T N -2.948 111.629 114.554 0.039 0.000 2.985 92 T HA 0.362 4.734 4.350 0.037 0.000 0.254 92 T C 0.594 175.288 174.700 -0.011 0.000 1.021 92 T CA 0.054 62.162 62.100 0.014 0.000 0.957 92 T CB 0.043 68.915 68.868 0.006 0.000 1.047 92 T HN 0.225 nan 8.240 nan 0.000 0.511 93 L N 1.126 122.329 121.223 -0.034 0.000 2.323 93 L HA 0.680 5.043 4.340 0.037 0.000 0.265 93 L C -0.656 176.033 176.870 -0.301 0.000 1.012 93 L CA -1.636 53.103 54.840 -0.169 0.000 0.820 93 L CB 2.129 44.022 42.059 -0.277 0.000 1.334 93 L HN 0.066 nan 8.230 nan 0.000 0.427 94 L N 1.317 122.378 121.223 -0.270 0.000 2.380 94 L HA 0.366 4.728 4.340 0.037 0.000 0.273 94 L C -0.612 176.003 176.870 -0.425 0.000 1.138 94 L CA 0.538 55.248 54.840 -0.216 0.000 0.832 94 L CB 0.103 42.091 42.059 -0.118 0.000 1.124 94 L HN 0.441 nan 8.230 nan 0.000 0.454 95 H N 3.074 122.163 119.070 0.033 0.000 2.949 95 H HA 0.604 5.182 4.556 0.036 0.000 0.356 95 H C -0.938 174.408 175.328 0.030 0.000 1.212 95 H CA -0.783 55.282 56.048 0.029 0.000 1.136 95 H CB 1.960 31.735 29.762 0.021 0.000 1.869 95 H HN 0.799 nan 8.280 nan 0.000 0.556 96 N N 0.297 119.113 118.700 0.194 0.000 3.364 96 N HA 0.376 5.138 4.740 0.037 0.000 0.294 96 N C -1.539 174.094 175.510 0.205 0.000 1.562 96 N CA -0.682 52.459 53.050 0.151 0.000 0.862 96 N CB 1.896 40.428 38.487 0.074 0.000 1.691 96 N HN 0.629 nan 8.380 nan 0.000 0.572 97 I N -0.507 120.130 120.570 0.110 0.000 2.644 97 I HA 0.363 4.555 4.170 0.037 0.000 0.291 97 I C -1.954 174.090 176.117 -0.122 0.000 1.180 97 I CA -0.445 60.850 61.300 -0.008 0.000 1.040 97 I CB 1.865 39.756 38.000 -0.182 0.000 1.255 97 I HN 0.655 nan 8.210 nan 0.000 0.422 98 D N 6.971 127.211 120.400 -0.266 0.000 2.492 98 D HA 0.362 5.024 4.640 0.037 0.000 0.248 98 D C -1.678 174.395 176.300 -0.379 0.000 1.101 98 D CA -0.042 53.804 54.000 -0.257 0.000 0.840 98 D CB 0.980 41.604 40.800 -0.294 0.000 1.209 98 D HN 0.197 nan 8.370 nan 0.000 0.524 99 F N 2.767 122.574 119.950 -0.238 0.000 2.385 99 F HA 0.282 4.830 4.527 0.035 0.000 0.360 99 F C 1.774 177.476 175.800 -0.163 0.000 1.122 99 F CA -0.522 57.322 58.000 -0.260 0.000 1.090 99 F CB 1.322 39.980 39.000 -0.570 0.000 1.150 99 F HN 0.539 nan 8.300 nan 0.000 0.472 100 H N 1.938 121.004 119.070 -0.006 0.000 2.521 100 H HA -0.086 4.491 4.556 0.034 0.000 0.286 100 H C 1.845 177.049 175.328 -0.206 0.000 1.034 100 H CA 0.590 56.651 56.048 0.022 0.000 1.278 100 H CB 0.471 30.369 29.762 0.226 0.000 1.386 100 H HN 0.750 nan 8.280 nan 0.000 0.567 101 A N 1.037 123.625 122.820 -0.387 0.000 2.119 101 A HA 0.258 4.600 4.320 0.037 0.000 0.216 101 A C 1.414 178.586 177.584 -0.687 0.000 1.152 101 A CA 0.533 51.903 52.037 -1.111 0.000 0.708 101 A CB -0.018 18.499 19.000 -0.804 0.000 0.805 101 A HN 0.316 nan 8.150 nan 0.000 0.460 102 A N -0.840 121.588 122.820 -0.655 0.000 2.269 102 A HA 0.618 4.960 4.320 0.037 0.000 0.319 102 A C -0.020 177.395 177.584 -0.282 0.000 1.110 102 A CA -0.169 51.492 52.037 -0.627 0.000 0.847 102 A CB 0.426 18.804 19.000 -1.037 0.000 1.161 102 A HN 0.152 nan 8.150 nan 0.000 0.497 103 T N 0.617 115.070 114.554 -0.169 0.000 2.791 103 T HA 0.667 5.039 4.350 0.037 0.000 0.288 103 T C 0.107 174.775 174.700 -0.054 0.000 0.999 103 T CA 0.604 62.653 62.100 -0.085 0.000 0.952 103 T CB 0.852 69.693 68.868 -0.044 0.000 0.938 103 T HN 2.190 nan 8.240 nan 0.000 0.444 104 G N 2.000 110.773 108.800 -0.046 0.000 2.619 104 G HA2 0.391 4.374 3.960 0.037 0.000 0.686 104 G HA3 0.391 4.374 3.960 0.037 0.000 0.686 104 G C 0.224 175.110 174.900 -0.024 0.000 1.256 104 G CA -0.320 44.766 45.100 -0.024 0.000 0.826 104 G HN 1.783 nan 8.290 nan 0.000 0.619 105 A N -0.602 122.213 122.820 -0.008 0.000 2.596 105 A HA 0.159 4.501 4.320 0.037 0.000 0.300 105 A C 1.531 179.111 177.584 -0.006 0.000 1.495 105 A CA 1.438 53.474 52.037 -0.002 0.000 0.769 105 A CB -1.368 17.637 19.000 0.008 0.000 1.047 105 A HN 2.673 nan 8.150 nan 0.000 0.436 106 L N -3.565 117.651 121.223 -0.011 0.000 3.717 106 L HA -0.189 4.173 4.340 0.037 0.000 0.414 106 L C 1.757 178.613 176.870 -0.024 0.000 1.228 106 L CA 2.088 56.921 54.840 -0.010 0.000 0.918 106 L CB -2.208 39.852 42.059 0.003 0.000 1.865 106 L HN 2.391 nan 8.230 nan 0.000 0.922 107 G N -1.817 106.956 108.800 -0.045 0.000 2.168 107 G HA2 0.090 4.072 3.960 0.037 0.000 0.263 107 G HA3 0.090 4.072 3.960 0.037 0.000 0.263 107 G C 1.622 176.490 174.900 -0.054 0.000 0.977 107 G CA 0.951 46.007 45.100 -0.072 0.000 0.659 107 G HN 2.062 nan 8.290 nan 0.000 0.533 108 G N -1.859 106.928 108.800 -0.022 0.000 2.201 108 G HA2 0.132 4.114 3.960 0.037 0.000 0.212 108 G HA3 0.132 4.114 3.960 0.037 0.000 0.212 108 G C 1.929 176.848 174.900 0.032 0.000 0.994 108 G CA 1.053 46.168 45.100 0.024 0.000 0.644 108 G HN 1.833 nan 8.290 nan 0.000 0.508 109 G N 1.006 109.811 108.800 0.008 0.000 2.442 109 G HA2 0.188 4.170 3.960 0.037 0.000 0.219 109 G HA3 0.188 4.170 3.960 0.037 0.000 0.219 109 G C 1.899 176.811 174.900 0.021 0.000 1.141 109 G CA 2.465 47.572 45.100 0.011 0.000 0.763 109 G HN 1.593 nan 8.290 nan 0.000 0.554 110 A N -0.430 122.401 122.820 0.017 0.000 2.119 110 A HA 0.300 4.642 4.320 0.037 0.000 0.217 110 A C 1.943 179.541 177.584 0.023 0.000 1.153 110 A CA 0.817 52.865 52.037 0.017 0.000 0.692 110 A CB -0.060 18.947 19.000 0.013 0.000 0.799 110 A HN 0.296 nan 8.150 nan 0.000 0.458 111 L N -0.685 120.557 121.223 0.032 0.000 2.640 111 L HA 0.117 4.479 4.340 0.037 0.000 0.230 111 L C 1.630 178.530 176.870 0.050 0.000 1.123 111 L CA 1.714 56.577 54.840 0.039 0.000 0.900 111 L CB 0.135 42.221 42.059 0.044 0.000 1.146 111 L HN 0.482 nan 8.230 nan 0.000 0.484 112 T N -4.713 109.874 114.554 0.055 0.000 3.252 112 T HA 0.225 4.597 4.350 0.037 0.000 0.286 112 T C 0.555 175.296 174.700 0.068 0.000 1.013 112 T CA -0.374 61.768 62.100 0.070 0.000 0.914 112 T CB -0.212 68.711 68.868 0.091 0.000 1.131 112 T HN 0.087 nan 8.240 nan 0.000 0.529 113 Q N 2.296 122.125 119.800 0.048 0.000 2.300 113 Q HA 0.412 4.774 4.340 0.037 0.000 0.262 113 Q C -0.254 175.772 176.000 0.043 0.000 1.109 113 Q CA -0.389 55.437 55.803 0.039 0.000 0.905 113 Q CB 0.747 29.495 28.738 0.017 0.000 1.280 113 Q HN 0.572 nan 8.270 nan 0.000 0.426 114 V N 0.519 120.469 119.914 0.060 0.000 2.487 114 V HA 0.510 4.652 4.120 0.037 0.000 0.298 114 V C -0.286 175.841 176.094 0.055 0.000 1.028 114 V CA -1.176 61.161 62.300 0.061 0.000 0.860 114 V CB 1.701 33.573 31.823 0.082 0.000 0.991 114 V HN 0.564 nan 8.190 nan 0.000 0.427 115 N N 3.743 122.464 118.700 0.035 0.000 2.463 115 N HA 0.473 5.235 4.740 0.037 0.000 0.270 115 N C -2.730 172.805 175.510 0.042 0.000 1.205 115 N CA -1.491 51.573 53.050 0.023 0.000 0.974 115 N CB 1.102 39.596 38.487 0.011 0.000 1.197 115 N HN 0.448 nan 8.380 nan 0.000 0.504 116 P HA 0.044 nan 4.420 nan 0.000 0.262 116 P C 0.630 177.952 177.300 0.037 0.000 1.182 116 P CA 0.898 64.026 63.100 0.047 0.000 0.761 116 P CB 0.256 31.978 31.700 0.037 0.000 0.795 117 G N 1.545 110.369 108.800 0.039 0.000 2.176 117 G HA2 -0.192 3.790 3.960 0.037 0.000 0.232 117 G HA3 -0.192 3.790 3.960 0.037 0.000 0.232 117 G C -0.023 174.896 174.900 0.033 0.000 0.986 117 G CA -0.296 44.823 45.100 0.032 0.000 0.643 117 G HN 0.538 nan 8.290 nan 0.000 0.522 118 E N 0.135 120.359 120.200 0.040 0.000 2.299 118 E HA 0.648 5.020 4.350 0.037 0.000 0.260 118 E C 0.022 176.651 176.600 0.049 0.000 0.944 118 E CA -0.536 55.888 56.400 0.040 0.000 0.815 118 E CB 1.472 31.195 29.700 0.039 0.000 1.252 118 E HN 0.600 nan 8.360 nan 0.000 0.418 119 E N -0.292 119.936 120.200 0.046 0.000 2.449 119 E HA 0.663 5.035 4.350 0.037 0.000 0.278 119 E C -1.200 175.430 176.600 0.051 0.000 0.992 119 E CA -0.820 55.612 56.400 0.053 0.000 0.807 119 E CB 2.472 32.201 29.700 0.047 0.000 1.350 119 E HN 0.336 nan 8.360 nan 0.000 0.462 120 T N -0.428 114.160 114.554 0.057 0.000 2.802 120 T HA 0.464 4.836 4.350 0.037 0.000 0.311 120 T C -1.660 173.075 174.700 0.059 0.000 1.405 120 T CA -0.423 61.710 62.100 0.055 0.000 1.016 120 T CB 2.100 71.005 68.868 0.061 0.000 1.352 120 T HN 0.484 nan 8.240 nan 0.000 0.498 121 T N 3.017 117.602 114.554 0.052 0.000 2.881 121 T HA 0.631 5.003 4.350 0.037 0.000 0.291 121 T C -1.232 173.502 174.700 0.057 0.000 0.990 121 T CA -0.448 61.684 62.100 0.052 0.000 0.976 121 T CB 1.087 69.975 68.868 0.033 0.000 0.970 121 T HN 0.539 nan 8.240 nan 0.000 0.438 122 L N 3.309 124.579 121.223 0.078 0.000 2.334 122 L HA 0.799 5.161 4.340 0.037 0.000 0.276 122 L C -0.307 176.614 176.870 0.085 0.000 1.014 122 L CA -0.596 54.301 54.840 0.096 0.000 0.815 122 L CB 1.427 43.572 42.059 0.143 0.000 1.268 122 L HN 0.593 nan 8.230 nan 0.000 0.428 123 R N 4.140 124.692 120.500 0.087 0.000 2.628 123 R HA 0.695 5.057 4.340 0.037 0.000 0.288 123 R C -1.910 174.478 176.300 0.146 0.000 0.980 123 R CA -0.566 55.565 56.100 0.052 0.000 0.891 123 R CB 1.400 31.712 30.300 0.019 0.000 1.188 123 R HN 0.654 nan 8.270 nan 0.000 0.450 124 F N 0.537 120.471 119.950 -0.026 0.000 2.631 124 F HA 0.499 5.048 4.527 0.037 0.000 0.308 124 F C -1.477 174.270 175.800 -0.088 0.000 1.097 124 F CA -1.198 56.768 58.000 -0.056 0.000 0.952 124 F CB 1.438 40.345 39.000 -0.154 0.000 1.307 124 F HN 0.337 nan 8.300 nan 0.000 0.450 125 K N 2.286 122.697 120.400 0.018 0.000 2.258 125 K HA 0.702 5.044 4.320 0.037 0.000 0.284 125 K C -0.432 176.095 176.600 -0.123 0.000 1.051 125 K CA -0.580 55.510 56.287 -0.328 0.000 0.923 125 K CB 1.296 33.577 32.500 -0.366 0.000 1.046 125 K HN 0.931 nan 8.250 nan 0.000 0.474 126 A N 3.821 126.485 122.820 -0.260 0.000 2.922 126 A HA 0.075 4.417 4.320 0.037 0.000 0.298 126 A C 1.028 178.560 177.584 -0.087 0.000 1.588 126 A CA -0.327 51.656 52.037 -0.091 0.000 1.288 126 A CB -0.590 18.337 19.000 -0.122 0.000 1.130 126 A HN 0.929 nan 8.150 nan 0.000 0.557 127 T N -1.093 113.425 114.554 -0.061 0.000 3.055 127 T HA 0.090 4.462 4.350 0.037 0.000 0.265 127 T C 0.640 175.348 174.700 0.014 0.000 1.111 127 T CA 0.870 62.947 62.100 -0.039 0.000 1.118 127 T CB -0.173 68.676 68.868 -0.032 0.000 0.909 127 T HN 0.503 nan 8.240 nan 0.000 0.501 128 K N 2.554 122.980 120.400 0.043 0.000 2.376 128 K HA 0.464 4.806 4.320 0.037 0.000 0.257 128 K C -3.008 173.740 176.600 0.246 0.000 0.939 128 K CA -2.487 53.888 56.287 0.146 0.000 0.809 128 K CB 2.244 34.877 32.500 0.222 0.000 1.121 128 K HN 0.093 nan 8.250 nan 0.000 0.425 129 P HA 0.324 nan 4.420 nan 0.000 0.279 129 P C -0.215 177.093 177.300 0.013 0.000 1.239 129 P CA -0.014 63.202 63.100 0.193 0.000 0.789 129 P CB 1.535 33.350 31.700 0.192 0.000 0.933 130 G N 0.655 109.351 108.800 -0.174 0.000 2.369 130 G HA2 0.305 4.287 3.960 0.037 0.000 0.293 130 G HA3 0.305 4.287 3.960 0.037 0.000 0.293 130 G C -1.271 173.195 174.900 -0.722 0.000 1.301 130 G CA -0.413 44.051 45.100 -1.060 0.000 0.913 130 G HN 0.471 nan 8.290 nan 0.000 0.540 131 V N -1.745 117.644 119.914 -0.875 0.000 2.427 131 V HA 0.898 5.040 4.120 0.037 0.000 0.286 131 V C -0.457 175.349 176.094 -0.479 0.000 1.034 131 V CA -0.898 61.167 62.300 -0.392 0.000 0.893 131 V CB 0.684 32.369 31.823 -0.231 0.000 0.982 131 V HN 0.699 nan 8.190 nan 0.000 0.452 132 F N 1.937 121.848 119.950 -0.065 0.000 2.593 132 F HA 0.740 5.296 4.527 0.048 0.000 0.320 132 F C 0.152 175.927 175.800 -0.042 0.000 1.060 132 F CA -1.066 56.936 58.000 0.004 0.000 0.940 132 F CB 2.150 41.196 39.000 0.076 0.000 1.268 132 F HN 0.353 nan 8.300 nan 0.000 0.475 133 V N 1.752 121.730 119.914 0.108 0.000 2.644 133 V HA 0.322 4.464 4.120 0.037 0.000 0.295 133 V C -1.029 174.897 176.094 -0.279 0.000 1.053 133 V CA -0.558 61.641 62.300 -0.169 0.000 0.987 133 V CB 1.297 32.971 31.823 -0.248 0.000 1.006 133 V HN 0.627 nan 8.190 nan 0.000 0.472 134 Y N 2.610 122.735 120.300 -0.293 0.000 2.477 134 Y HA 0.883 5.456 4.550 0.038 0.000 0.347 134 Y C -0.654 175.059 175.900 -0.311 0.000 0.981 134 Y CA -1.586 56.194 58.100 -0.533 0.000 1.033 134 Y CB 1.223 39.126 38.460 -0.927 0.000 1.245 134 Y HN 0.875 nan 8.280 nan 0.000 0.455 135 H N 0.372 119.426 119.070 -0.026 0.000 3.014 135 H HA 0.513 5.090 4.556 0.035 0.000 0.337 135 H C -1.448 174.029 175.328 0.247 0.000 1.320 135 H CA -1.527 54.628 56.048 0.178 0.000 1.128 135 H CB 0.800 30.598 29.762 0.060 0.000 1.862 135 H HN 1.101 nan 8.280 nan 0.000 0.536 136 C N 1.750 121.360 119.300 0.516 0.000 2.644 136 C HA 0.757 5.239 4.460 0.037 0.000 0.417 136 C C 0.703 175.879 174.990 0.310 0.000 1.304 136 C CA 0.677 59.906 59.018 0.351 0.000 2.035 136 C CB -1.218 26.673 27.740 0.252 0.000 2.673 136 C HN 0.968 nan 8.230 nan 0.000 0.602 137 A N 6.904 129.815 122.820 0.151 0.000 3.422 137 A HA 0.533 4.875 4.320 0.037 0.000 0.271 137 A C -2.938 174.648 177.584 0.003 0.000 1.104 137 A CA -0.687 51.422 52.037 0.121 0.000 0.899 137 A CB 0.208 19.310 19.000 0.170 0.000 1.309 137 A HN 0.727 nan 8.150 nan 0.000 0.580 138 P HA 0.337 nan 4.420 nan 0.000 0.281 138 P C -0.056 177.196 177.300 -0.080 0.000 1.252 138 P CA -0.124 62.888 63.100 -0.147 0.000 0.778 138 P CB 0.854 32.347 31.700 -0.344 0.000 0.895 139 E N 2.781 122.958 120.200 -0.038 0.000 2.652 139 E HA 0.153 4.525 4.350 0.037 0.000 0.255 139 E C 1.442 178.038 176.600 -0.006 0.000 0.952 139 E CA 1.905 58.299 56.400 -0.010 0.000 0.947 139 E CB -0.815 28.881 29.700 -0.007 0.000 0.912 139 E HN 0.746 nan 8.360 nan 0.000 0.489 140 G N 3.849 112.661 108.800 0.021 0.000 2.253 140 G HA2 -0.300 3.682 3.960 0.037 0.000 0.251 140 G HA3 -0.300 3.682 3.960 0.037 0.000 0.251 140 G C 0.632 175.584 174.900 0.087 0.000 0.998 140 G CA 0.603 45.728 45.100 0.041 0.000 0.621 140 G HN 0.738 nan 8.290 nan 0.000 0.524 141 M N -0.463 119.188 119.600 0.086 0.000 3.017 141 M HA 0.597 5.099 4.480 0.037 0.000 0.423 141 M C 1.179 177.608 176.300 0.214 0.000 1.395 141 M CA -0.297 55.139 55.300 0.228 0.000 0.816 141 M CB 0.480 33.268 32.600 0.313 0.000 1.440 141 M HN -0.064 nan 8.290 nan 0.000 0.506 142 V N 2.202 122.191 119.914 0.125 0.000 2.233 142 V HA -0.137 4.005 4.120 0.037 0.000 0.247 142 V C -0.140 176.059 176.094 0.175 0.000 1.050 142 V CA 2.428 64.801 62.300 0.122 0.000 1.010 142 V CB -1.877 30.012 31.823 0.110 0.000 0.637 142 V HN 0.426 nan 8.190 nan 0.000 0.444 143 P HA -0.210 nan 4.420 nan 0.000 0.218 143 P C 1.456 178.912 177.300 0.260 0.000 1.148 143 P CA 1.818 65.006 63.100 0.146 0.000 0.822 143 P CB -0.190 31.557 31.700 0.079 0.000 0.784 144 W N 1.292 122.685 121.300 0.155 0.000 2.358 144 W HA -0.138 4.543 4.660 0.036 0.000 0.303 144 W C 2.448 179.103 176.519 0.226 0.000 1.208 144 W CA 1.480 58.945 57.345 0.200 0.000 1.274 144 W CB -1.301 28.333 29.460 0.290 0.000 1.138 144 W HN 0.108 nan 8.180 nan 0.000 0.515 145 H N -1.467 117.622 119.070 0.033 0.000 2.395 145 H HA -0.105 4.472 4.556 0.036 0.000 0.299 145 H C 2.177 177.483 175.328 -0.036 0.000 1.070 145 H CA 1.706 57.683 56.048 -0.119 0.000 1.356 145 H CB -0.241 29.504 29.762 -0.029 0.000 1.401 145 H HN -0.024 nan 8.280 nan 0.000 0.524 146 V N 0.953 120.963 119.914 0.159 0.000 2.307 146 V HA -0.209 3.933 4.120 0.037 0.000 0.245 146 V C 2.635 178.763 176.094 0.056 0.000 1.045 146 V CA 2.229 64.572 62.300 0.072 0.000 1.024 146 V CB -0.667 31.138 31.823 -0.031 0.000 0.651 146 V HN 0.603 nan 8.190 nan 0.000 0.449 147 T N -3.272 111.351 114.554 0.114 0.000 3.160 147 T HA -0.003 4.369 4.350 0.037 0.000 0.257 147 T C 1.376 176.231 174.700 0.257 0.000 1.147 147 T CA 1.000 63.208 62.100 0.180 0.000 1.064 147 T CB -0.047 69.009 68.868 0.312 0.000 0.949 147 T HN 0.313 nan 8.240 nan 0.000 0.526 148 S N 0.443 116.228 115.700 0.142 0.000 2.597 148 S HA 0.497 4.989 4.470 0.037 0.000 0.224 148 S C 1.599 176.295 174.600 0.160 0.000 0.955 148 S CA 0.032 58.312 58.200 0.134 0.000 0.933 148 S CB 0.010 63.094 63.200 -0.193 0.000 0.788 148 S HN 0.928 nan 8.310 nan 0.000 0.488 149 G N 1.650 110.520 108.800 0.116 0.000 2.141 149 G HA2 -0.248 3.734 3.960 0.037 0.000 0.231 149 G HA3 -0.248 3.734 3.960 0.037 0.000 0.231 149 G C 0.172 175.080 174.900 0.013 0.000 0.984 149 G CA -0.006 45.127 45.100 0.056 0.000 0.660 149 G HN 0.481 nan 8.290 nan 0.000 0.525 150 M N 1.643 121.236 119.600 -0.012 0.000 3.422 150 M HA 0.414 4.916 4.480 0.037 0.000 0.248 150 M C 0.268 176.708 176.300 0.232 0.000 1.433 150 M CA 0.111 55.386 55.300 -0.043 0.000 1.592 150 M CB -0.597 31.884 32.600 -0.199 0.000 1.078 150 M HN 0.576 nan 8.290 nan 0.000 0.578 151 N N -0.020 118.847 118.700 0.278 0.000 2.859 151 N HA 0.856 5.618 4.740 0.037 0.000 0.250 151 N C -0.821 174.653 175.510 -0.060 0.000 1.341 151 N CA -0.957 52.205 53.050 0.188 0.000 0.881 151 N CB 1.321 39.843 38.487 0.058 0.000 1.516 151 N HN 0.180 nan 8.380 nan 0.000 0.503 152 G N -0.749 107.636 108.800 -0.691 0.000 2.772 152 G HA2 0.897 4.879 3.960 0.037 0.000 0.284 152 G HA3 0.897 4.879 3.960 0.037 0.000 0.284 152 G C -1.759 172.546 174.900 -0.992 0.000 1.217 152 G CA -0.327 44.278 45.100 -0.826 0.000 0.831 152 G HN 1.070 nan 8.290 nan 0.000 0.523 153 A N -1.041 121.267 122.820 -0.853 0.000 2.606 153 A HA 0.768 5.110 4.320 0.037 0.000 0.293 153 A C -1.784 175.739 177.584 -0.101 0.000 1.082 153 A CA -0.419 51.361 52.037 -0.429 0.000 0.685 153 A CB 1.546 20.302 19.000 -0.406 0.000 1.284 153 A HN 1.543 nan 8.150 nan 0.000 0.408 154 I N 1.057 121.681 120.570 0.090 0.000 2.533 154 I HA 0.674 4.866 4.170 0.037 0.000 0.290 154 I C -0.873 175.314 176.117 0.117 0.000 1.056 154 I CA -0.938 60.450 61.300 0.147 0.000 1.057 154 I CB 1.583 39.769 38.000 0.310 0.000 1.240 154 I HN 0.838 nan 8.210 nan 0.000 0.423 155 M N 8.157 127.773 119.600 0.026 0.000 2.149 155 M HA 0.477 4.979 4.480 0.037 0.000 0.342 155 M C -1.748 174.589 176.300 0.062 0.000 1.068 155 M CA -0.628 54.693 55.300 0.034 0.000 0.991 155 M CB 1.346 33.916 32.600 -0.050 0.000 1.596 155 M HN 0.422 nan 8.290 nan 0.000 0.439 156 V N 7.169 127.175 119.914 0.153 0.000 2.277 156 V HA 0.320 4.462 4.120 0.037 0.000 0.269 156 V C -0.078 176.112 176.094 0.159 0.000 1.036 156 V CA -0.575 61.803 62.300 0.130 0.000 0.821 156 V CB 0.668 32.613 31.823 0.204 0.000 1.052 156 V HN 0.823 nan 8.190 nan 0.000 0.462 157 L N 7.017 128.249 121.223 0.015 0.000 2.397 157 L HA 0.360 4.722 4.340 0.037 0.000 0.271 157 L C -2.116 174.825 176.870 0.118 0.000 1.148 157 L CA -1.572 53.282 54.840 0.024 0.000 0.825 157 L CB 1.078 43.032 42.059 -0.176 0.000 1.117 157 L HN 0.353 nan 8.230 nan 0.000 0.456 158 P HA 0.038 nan 4.420 nan 0.000 0.269 158 P C 0.153 177.557 177.300 0.174 0.000 1.215 158 P CA -0.302 62.867 63.100 0.116 0.000 0.780 158 P CB 0.500 32.228 31.700 0.047 0.000 0.898 159 R N 2.206 122.785 120.500 0.133 0.000 2.241 159 R HA -0.134 4.228 4.340 0.037 0.000 0.224 159 R C 0.336 176.642 176.300 0.011 0.000 1.101 159 R CA 1.528 57.671 56.100 0.072 0.000 0.995 159 R CB -0.333 29.972 30.300 0.008 0.000 0.870 159 R HN 0.588 nan 8.270 nan 0.000 0.463 160 D N -1.339 119.073 120.400 0.020 0.000 2.501 160 D HA 0.158 4.820 4.640 0.037 0.000 0.226 160 D C 0.677 176.965 176.300 -0.020 0.000 1.198 160 D CA 0.339 54.332 54.000 -0.011 0.000 0.830 160 D CB 0.040 40.829 40.800 -0.018 0.000 1.014 160 D HN 0.234 nan 8.370 nan 0.000 0.496 161 G N 0.349 109.151 108.800 0.004 0.000 2.750 161 G HA2 -0.217 3.765 3.960 0.037 0.000 0.228 161 G HA3 -0.217 3.765 3.960 0.037 0.000 0.228 161 G C -0.547 174.272 174.900 -0.136 0.000 1.367 161 G CA -0.377 44.694 45.100 -0.049 0.000 0.871 161 G HN 0.337 nan 8.290 nan 0.000 0.560 162 L N 0.358 121.460 121.223 -0.202 0.000 2.418 162 L HA 0.580 4.942 4.340 0.037 0.000 0.265 162 L C 0.517 177.277 176.870 -0.183 0.000 1.143 162 L CA -0.490 54.171 54.840 -0.299 0.000 0.809 162 L CB 0.963 42.803 42.059 -0.365 0.000 1.124 162 L HN 0.479 nan 8.230 nan 0.000 0.456 163 K N 0.861 121.190 120.400 -0.118 0.000 2.482 163 K HA 0.369 4.711 4.320 0.037 0.000 0.257 163 K C -1.068 175.492 176.600 -0.067 0.000 0.969 163 K CA -0.840 55.392 56.287 -0.091 0.000 0.842 163 K CB 2.016 34.495 32.500 -0.035 0.000 1.359 163 K HN 0.569 nan 8.250 nan 0.000 0.441 164 D N -0.217 120.065 120.400 -0.196 0.000 2.478 164 D HA 0.000 4.662 4.640 0.037 0.000 0.274 164 D C 0.989 177.251 176.300 -0.063 0.000 1.234 164 D CA -0.216 53.630 54.000 -0.257 0.000 1.069 164 D CB 0.376 40.963 40.800 -0.355 0.000 1.113 164 D HN 0.466 nan 8.370 nan 0.000 0.571 165 E N 0.151 120.337 120.200 -0.022 0.000 2.265 165 E HA -0.234 4.138 4.350 0.037 0.000 0.196 165 E C 0.728 177.328 176.600 0.000 0.000 0.996 165 E CA 1.167 57.565 56.400 -0.003 0.000 0.832 165 E CB -0.432 29.264 29.700 -0.007 0.000 0.756 165 E HN 0.596 nan 8.360 nan 0.000 0.491 166 K N -0.027 120.368 120.400 -0.008 0.000 2.387 166 K HA 0.240 4.582 4.320 0.037 0.000 0.198 166 K C 0.794 177.386 176.600 -0.013 0.000 1.022 166 K CA 0.375 56.657 56.287 -0.008 0.000 1.128 166 K CB 0.575 33.070 32.500 -0.008 0.000 0.853 166 K HN 0.266 nan 8.250 nan 0.000 0.523 167 G N 2.196 110.986 108.800 -0.017 0.000 2.136 167 G HA2 -0.317 3.665 3.960 0.037 0.000 0.242 167 G HA3 -0.317 3.665 3.960 0.037 0.000 0.242 167 G C -0.106 174.770 174.900 -0.039 0.000 0.989 167 G CA 0.206 45.296 45.100 -0.018 0.000 0.682 167 G HN 0.394 nan 8.290 nan 0.000 0.522 168 Q N 0.468 120.231 119.800 -0.060 0.000 2.230 168 Q HA 0.601 4.963 4.340 0.037 0.000 0.248 168 Q C -2.333 173.598 176.000 -0.115 0.000 0.915 168 Q CA -1.995 53.763 55.803 -0.074 0.000 0.900 168 Q CB 1.396 30.094 28.738 -0.067 0.000 1.229 168 Q HN 0.186 nan 8.270 nan 0.000 0.439 169 P HA 0.013 nan 4.420 nan 0.000 0.266 169 P C -1.212 175.979 177.300 -0.182 0.000 1.195 169 P CA 0.477 63.503 63.100 -0.124 0.000 0.768 169 P CB 0.421 32.069 31.700 -0.086 0.000 0.838 170 L N 3.202 124.291 121.223 -0.224 0.000 2.343 170 L HA 0.396 4.758 4.340 0.037 0.000 0.278 170 L C -0.145 176.669 176.870 -0.093 0.000 0.996 170 L CA -0.219 54.423 54.840 -0.329 0.000 0.831 170 L CB 1.791 43.451 42.059 -0.665 0.000 1.232 170 L HN 0.250 nan 8.230 nan 0.000 0.413 171 T N 1.911 116.500 114.554 0.059 0.000 2.786 171 T HA 0.463 4.835 4.350 0.037 0.000 0.283 171 T C -0.680 174.179 174.700 0.265 0.000 0.992 171 T CA -0.429 61.703 62.100 0.053 0.000 0.954 171 T CB 0.688 69.534 68.868 -0.037 0.000 0.934 171 T HN 0.303 nan 8.240 nan 0.000 0.440 172 Y N 0.669 121.115 120.300 0.244 0.000 2.352 172 Y HA 0.581 5.153 4.550 0.038 0.000 0.326 172 Y C 0.594 176.499 175.900 0.008 0.000 1.166 172 Y CA -1.225 56.920 58.100 0.076 0.000 1.182 172 Y CB 0.683 39.146 38.460 0.005 0.000 1.216 172 Y HN 0.419 nan 8.280 nan 0.000 0.474 173 D N 1.064 121.548 120.400 0.140 0.000 2.277 173 D HA 0.071 4.733 4.640 0.037 0.000 0.209 173 D C -0.143 176.223 176.300 0.110 0.000 0.970 173 D CA 0.950 54.996 54.000 0.076 0.000 0.874 173 D CB 0.433 41.263 40.800 0.050 0.000 0.982 173 D HN 0.551 nan 8.370 nan 0.000 0.504 174 K N 0.246 120.724 120.400 0.129 0.000 2.435 174 K HA 0.608 4.950 4.320 0.037 0.000 0.251 174 K C -1.066 175.489 176.600 -0.075 0.000 0.954 174 K CA -0.645 55.643 56.287 0.001 0.000 0.820 174 K CB 3.297 35.760 32.500 -0.061 0.000 1.292 174 K HN -0.118 nan 8.250 nan 0.000 0.436 175 I N 1.932 122.347 120.570 -0.258 0.000 2.607 175 I HA 0.423 4.615 4.170 0.037 0.000 0.290 175 I C -1.882 174.014 176.117 -0.368 0.000 1.129 175 I CA -0.707 60.413 61.300 -0.300 0.000 1.042 175 I CB 1.238 39.063 38.000 -0.291 0.000 1.242 175 I HN 0.588 nan 8.210 nan 0.000 0.421 176 Y N 6.222 126.504 120.300 -0.029 0.000 2.512 176 Y HA 0.436 5.006 4.550 0.035 0.000 0.348 176 Y C -1.123 174.777 175.900 -0.001 0.000 0.990 176 Y CA -0.622 57.440 58.100 -0.064 0.000 1.033 176 Y CB 1.810 40.177 38.460 -0.156 0.000 1.259 176 Y HN 0.420 nan 8.280 nan 0.000 0.461 177 Y N 2.405 122.709 120.300 0.006 0.000 2.334 177 Y HA 0.677 5.247 4.550 0.034 0.000 0.336 177 Y C -1.436 174.376 175.900 -0.147 0.000 0.960 177 Y CA -1.950 56.114 58.100 -0.060 0.000 1.164 177 Y CB 0.911 39.345 38.460 -0.044 0.000 1.155 177 Y HN 0.348 nan 8.280 nan 0.000 0.478 178 V N 6.404 126.090 119.914 -0.380 0.000 2.311 178 V HA 0.544 4.686 4.120 0.037 0.000 0.275 178 V C 0.461 176.029 176.094 -0.876 0.000 1.022 178 V CA -0.532 61.356 62.300 -0.686 0.000 0.830 178 V CB 1.133 32.546 31.823 -0.683 0.000 1.012 178 V HN 0.993 nan 8.190 nan 0.000 0.452 179 G N 3.379 111.638 108.800 -0.902 0.000 2.329 179 G HA2 0.521 4.503 3.960 0.037 0.000 0.309 179 G HA3 0.521 4.503 3.960 0.037 0.000 0.309 179 G C -0.475 174.231 174.900 -0.323 0.000 1.110 179 G CA -0.317 44.422 45.100 -0.600 0.000 0.923 179 G HN 0.715 nan 8.290 nan 0.000 0.430 180 E N 1.532 121.616 120.200 -0.192 0.000 2.197 180 E HA 0.405 4.777 4.350 0.037 0.000 0.281 180 E C -0.610 175.956 176.600 -0.057 0.000 0.995 180 E CA -0.619 55.811 56.400 0.050 0.000 0.808 180 E CB 1.112 30.977 29.700 0.275 0.000 1.093 180 E HN 0.371 nan 8.360 nan 0.000 0.394 181 Q N 3.681 123.387 119.800 -0.156 0.000 2.321 181 Q HA 0.202 4.564 4.340 0.037 0.000 0.270 181 Q C -1.781 173.930 176.000 -0.481 0.000 1.032 181 Q CA -0.830 54.742 55.803 -0.385 0.000 0.784 181 Q CB 1.314 29.663 28.738 -0.647 0.000 1.264 181 Q HN 0.544 nan 8.270 nan 0.000 0.448 182 D N 3.331 123.509 120.400 -0.369 0.000 2.232 182 D HA 0.314 4.976 4.640 0.037 0.000 0.242 182 D C -0.817 175.269 176.300 -0.355 0.000 1.093 182 D CA -0.167 53.648 54.000 -0.308 0.000 0.845 182 D CB 0.528 41.249 40.800 -0.132 0.000 1.124 182 D HN 0.223 nan 8.370 nan 0.000 0.467 183 F N 0.958 120.761 119.950 -0.245 0.000 2.522 183 F HA 0.352 4.903 4.527 0.040 0.000 0.324 183 F C -0.428 175.152 175.800 -0.368 0.000 1.077 183 F CA -1.099 56.810 58.000 -0.152 0.000 0.944 183 F CB 1.575 40.501 39.000 -0.123 0.000 1.175 183 F HN 0.195 nan 8.300 nan 0.000 0.468 184 Y N 1.660 122.138 120.300 0.297 0.000 2.748 184 Y HA 0.440 5.011 4.550 0.034 0.000 0.359 184 Y C -0.472 175.537 175.900 0.180 0.000 1.030 184 Y CA -1.037 57.187 58.100 0.206 0.000 1.169 184 Y CB 0.659 39.217 38.460 0.162 0.000 1.127 184 Y HN 0.144 nan 8.280 nan 0.000 0.644 185 V N 4.079 124.122 119.914 0.216 0.000 2.470 185 V HA 0.170 4.312 4.120 0.037 0.000 0.276 185 V C -2.019 174.264 176.094 0.315 0.000 1.040 185 V CA -1.877 60.524 62.300 0.167 0.000 1.008 185 V CB 0.508 32.245 31.823 -0.143 0.000 0.990 185 V HN 0.389 nan 8.190 nan 0.000 0.477 186 P HA 0.232 nan 4.420 nan 0.000 0.268 186 P C -0.487 176.986 177.300 0.287 0.000 1.205 186 P CA -0.020 63.249 63.100 0.282 0.000 0.771 186 P CB 0.552 32.443 31.700 0.318 0.000 0.858 187 K N 1.587 122.101 120.400 0.190 0.000 2.340 187 K HA 0.338 4.680 4.320 0.037 0.000 0.244 187 K C -0.223 176.402 176.600 0.042 0.000 0.973 187 K CA -0.868 55.478 56.287 0.098 0.000 0.828 187 K CB 1.338 33.853 32.500 0.026 0.000 1.226 187 K HN 0.466 nan 8.250 nan 0.000 0.437 188 D N 0.013 120.410 120.400 -0.005 0.000 2.440 188 D HA 0.009 4.671 4.640 0.037 0.000 0.269 188 D C 0.649 176.936 176.300 -0.022 0.000 1.249 188 D CA -0.139 53.854 54.000 -0.011 0.000 1.055 188 D CB 0.423 41.207 40.800 -0.026 0.000 1.104 188 D HN 0.510 nan 8.370 nan 0.000 0.561 189 E N -0.890 119.298 120.200 -0.020 0.000 2.118 189 E HA -0.167 4.205 4.350 0.037 0.000 0.195 189 E C 1.825 178.405 176.600 -0.034 0.000 0.992 189 E CA 1.412 57.800 56.400 -0.021 0.000 0.804 189 E CB -0.226 29.464 29.700 -0.017 0.000 0.741 189 E HN 0.556 nan 8.360 nan 0.000 0.458 190 A N -0.220 122.573 122.820 -0.045 0.000 2.167 190 A HA 0.195 4.537 4.320 0.037 0.000 0.214 190 A C 1.746 179.280 177.584 -0.083 0.000 1.151 190 A CA 1.033 53.036 52.037 -0.056 0.000 0.735 190 A CB -0.017 18.951 19.000 -0.054 0.000 0.802 190 A HN 0.367 nan 8.150 nan 0.000 0.467 191 G N -1.044 107.694 108.800 -0.103 0.000 2.168 191 G HA2 -0.181 3.801 3.960 0.037 0.000 0.197 191 G HA3 -0.181 3.801 3.960 0.037 0.000 0.197 191 G C -0.250 174.470 174.900 -0.299 0.000 0.997 191 G CA -0.080 44.920 45.100 -0.167 0.000 0.658 191 G HN 0.438 nan 8.290 nan 0.000 0.513 192 N N 0.384 118.948 118.700 -0.226 0.000 2.529 192 N HA 0.430 5.192 4.740 0.037 0.000 0.278 192 N C -0.258 175.121 175.510 -0.218 0.000 1.146 192 N CA -0.117 52.778 53.050 -0.257 0.000 0.980 192 N CB 0.566 38.980 38.487 -0.122 0.000 1.124 192 N HN 0.139 nan 8.380 nan 0.000 0.458 193 Y N 1.067 121.372 120.300 0.009 0.000 2.425 193 Y HA 0.068 4.640 4.550 0.037 0.000 0.331 193 Y C 1.091 176.973 175.900 -0.030 0.000 1.157 193 Y CA 0.148 58.259 58.100 0.019 0.000 1.372 193 Y CB 0.365 38.852 38.460 0.046 0.000 1.253 193 Y HN 0.252 nan 8.280 nan 0.000 0.536 194 K N 1.842 122.317 120.400 0.125 0.000 2.107 194 K HA 0.403 4.745 4.320 0.037 0.000 0.251 194 K C -0.592 175.869 176.600 -0.232 0.000 1.012 194 K CA -0.687 55.531 56.287 -0.115 0.000 0.920 194 K CB 0.670 33.050 32.500 -0.201 0.000 1.033 194 K HN 0.439 nan 8.250 nan 0.000 0.478 195 K N 0.968 121.096 120.400 -0.452 0.000 2.371 195 K HA 0.441 4.783 4.320 0.037 0.000 0.251 195 K C -1.754 174.516 176.600 -0.551 0.000 0.934 195 K CA -0.525 55.569 56.287 -0.322 0.000 0.798 195 K CB 0.815 33.233 32.500 -0.136 0.000 1.204 195 K HN 0.425 nan 8.250 nan 0.000 0.427 196 Y N 0.428 120.818 120.300 0.151 0.000 2.576 196 Y HA 0.305 4.877 4.550 0.037 0.000 0.346 196 Y C 1.067 177.105 175.900 0.231 0.000 1.018 196 Y CA -0.836 57.354 58.100 0.150 0.000 1.050 196 Y CB 2.147 40.678 38.460 0.119 0.000 1.280 196 Y HN 0.697 nan 8.280 nan 0.000 0.474 197 E N 0.121 120.483 120.200 0.270 0.000 2.076 197 E HA -0.015 4.357 4.350 0.037 0.000 0.190 197 E C 0.043 176.693 176.600 0.082 0.000 0.979 197 E CA 1.304 57.816 56.400 0.187 0.000 0.807 197 E CB 0.393 30.158 29.700 0.108 0.000 0.761 197 E HN 0.738 nan 8.360 nan 0.000 0.454 198 T N -3.762 110.702 114.554 -0.149 0.000 2.887 198 T HA 0.291 4.663 4.350 0.037 0.000 0.292 198 T C -2.443 171.923 174.700 -0.557 0.000 1.087 198 T CA -1.853 60.021 62.100 -0.377 0.000 1.009 198 T CB 1.731 70.536 68.868 -0.107 0.000 1.203 198 T HN -0.317 nan 8.240 nan 0.000 0.518 199 P HA 0.032 nan 4.420 nan 0.000 0.215 199 P C 1.853 179.257 177.300 0.174 0.000 1.157 199 P CA 1.494 64.537 63.100 -0.096 0.000 0.868 199 P CB -0.424 31.245 31.700 -0.052 0.000 0.788 200 G N -0.099 108.770 108.800 0.115 0.000 2.450 200 G HA2 -0.300 3.682 3.960 0.037 0.000 0.220 200 G HA3 -0.300 3.682 3.960 0.037 0.000 0.220 200 G C 1.582 176.483 174.900 0.003 0.000 1.130 200 G CA 0.642 45.801 45.100 0.099 0.000 0.760 200 G HN 0.311 nan 8.290 nan 0.000 0.557 201 E N 0.307 120.485 120.200 -0.036 0.000 2.204 201 E HA 0.005 4.377 4.350 0.037 0.000 0.195 201 E C 2.609 179.051 176.600 -0.263 0.000 0.990 201 E CA 0.783 57.159 56.400 -0.040 0.000 0.821 201 E CB -0.130 29.617 29.700 0.079 0.000 0.750 201 E HN 0.403 nan 8.360 nan 0.000 0.477 202 A N -0.017 122.525 122.820 -0.465 0.000 2.021 202 A HA -0.098 4.244 4.320 0.037 0.000 0.216 202 A C 1.764 179.028 177.584 -0.533 0.000 1.163 202 A CA 0.496 51.959 52.037 -0.957 0.000 0.676 202 A CB -0.584 18.035 19.000 -0.636 0.000 0.818 202 A HN 0.467 nan 8.150 nan 0.000 0.453 203 Y N 1.717 121.686 120.300 -0.553 0.000 1.997 203 Y HA -0.350 4.222 4.550 0.036 0.000 0.265 203 Y C 2.310 177.843 175.900 -0.611 0.000 1.193 203 Y CA 2.507 60.075 58.100 -0.887 0.000 1.106 203 Y CB -0.318 37.623 38.460 -0.866 0.000 0.940 203 Y HN 0.412 nan 8.280 nan 0.000 0.494 204 E N -0.123 119.701 120.200 -0.627 0.000 2.070 204 E HA -0.226 4.146 4.350 0.037 0.000 0.197 204 E C 1.899 178.242 176.600 -0.429 0.000 1.004 204 E CA 1.677 57.744 56.400 -0.555 0.000 0.805 204 E CB -0.575 28.975 29.700 -0.250 0.000 0.744 204 E HN 0.607 nan 8.360 nan 0.000 0.451 205 D N 0.575 120.793 120.400 -0.303 0.000 2.144 205 D HA -0.053 4.609 4.640 0.037 0.000 0.200 205 D C 1.874 178.076 176.300 -0.163 0.000 0.978 205 D CA 1.314 55.222 54.000 -0.153 0.000 0.833 205 D CB -0.266 40.539 40.800 0.009 0.000 0.961 205 D HN 0.168 nan 8.370 nan 0.000 0.470 206 A N 0.580 123.234 122.820 -0.275 0.000 1.908 206 A HA -0.159 4.183 4.320 0.037 0.000 0.218 206 A C 2.500 179.956 177.584 -0.213 0.000 1.181 206 A CA 1.338 53.268 52.037 -0.178 0.000 0.627 206 A CB -0.761 18.094 19.000 -0.243 0.000 0.818 206 A HN 0.152 nan 8.150 nan 0.000 0.445 207 V N 0.457 120.121 119.914 -0.416 0.000 2.343 207 V HA -0.270 3.872 4.120 0.037 0.000 0.247 207 V C 2.555 178.530 176.094 -0.198 0.000 1.051 207 V CA 2.350 64.447 62.300 -0.338 0.000 1.036 207 V CB -0.674 30.852 31.823 -0.494 0.000 0.654 207 V HN 0.700 nan 8.190 nan 0.000 0.451 208 K N 0.411 120.708 120.400 -0.172 0.000 2.097 208 K HA -0.151 4.191 4.320 0.037 0.000 0.205 208 K C 2.170 178.749 176.600 -0.034 0.000 1.050 208 K CA 1.509 57.742 56.287 -0.091 0.000 0.938 208 K CB -0.256 32.202 32.500 -0.071 0.000 0.718 208 K HN 0.420 nan 8.250 nan 0.000 0.442 209 A N 1.366 124.185 122.820 -0.002 0.000 1.898 209 A HA -0.136 4.206 4.320 0.037 0.000 0.216 209 A C 2.151 179.779 177.584 0.073 0.000 1.181 209 A CA 1.521 53.613 52.037 0.092 0.000 0.620 209 A CB -0.422 18.680 19.000 0.171 0.000 0.819 209 A HN 0.331 nan 8.150 nan 0.000 0.442 210 M N -0.914 118.641 119.600 -0.075 0.000 2.159 210 M HA -0.152 4.350 4.480 0.037 0.000 0.263 210 M C 2.183 178.350 176.300 -0.221 0.000 1.063 210 M CA 1.422 56.514 55.300 -0.347 0.000 1.110 210 M CB -0.350 32.047 32.600 -0.339 0.000 1.374 210 M HN 0.344 nan 8.290 nan 0.000 0.411 211 R N -0.082 120.350 120.500 -0.112 0.000 2.241 211 R HA -0.102 4.260 4.340 0.037 0.000 0.224 211 R C 2.148 178.436 176.300 -0.020 0.000 1.101 211 R CA 1.691 57.751 56.100 -0.067 0.000 0.995 211 R CB -0.773 29.493 30.300 -0.056 0.000 0.870 211 R HN 0.534 nan 8.270 nan 0.000 0.463 212 T N -1.702 112.862 114.554 0.017 0.000 3.055 212 T HA -0.019 4.353 4.350 0.037 0.000 0.265 212 T C 1.010 175.760 174.700 0.083 0.000 1.111 212 T CA 0.272 62.407 62.100 0.058 0.000 1.118 212 T CB 0.050 68.975 68.868 0.096 0.000 0.909 212 T HN 0.102 nan 8.240 nan 0.000 0.501 213 L N 0.628 121.905 121.223 0.091 0.000 4.429 213 L HA -0.127 4.235 4.340 0.037 0.000 0.422 213 L C 0.057 177.080 176.870 0.255 0.000 1.149 213 L CA 1.141 56.064 54.840 0.138 0.000 0.972 213 L CB -2.891 39.211 42.059 0.072 0.000 2.059 213 L HN 0.503 nan 8.230 nan 0.000 0.870 214 T N 0.237 114.970 114.554 0.300 0.000 2.842 214 T HA 0.560 4.932 4.350 0.037 0.000 0.308 214 T C -2.256 172.528 174.700 0.139 0.000 1.041 214 T CA -1.222 60.992 62.100 0.190 0.000 0.964 214 T CB 1.894 70.826 68.868 0.107 0.000 0.972 214 T HN -0.136 nan 8.240 nan 0.000 0.460 215 P HA 0.147 nan 4.420 nan 0.000 0.269 215 P C 1.139 178.314 177.300 -0.207 0.000 1.215 215 P CA -0.311 62.440 63.100 -0.583 0.000 0.780 215 P CB 0.558 31.941 31.700 -0.528 0.000 0.898 216 T N -2.039 112.436 114.554 -0.132 0.000 3.044 216 T HA 0.079 4.451 4.350 0.037 0.000 0.255 216 T C 0.192 174.735 174.700 -0.263 0.000 1.073 216 T CA 0.716 62.790 62.100 -0.044 0.000 1.125 216 T CB -0.437 68.517 68.868 0.143 0.000 0.908 216 T HN 0.426 nan 8.240 nan 0.000 0.480 217 H N -0.536 118.470 119.070 -0.107 0.000 2.894 217 H HA 0.692 5.269 4.556 0.036 0.000 0.367 217 H C -1.270 173.995 175.328 -0.106 0.000 1.144 217 H CA -1.007 55.001 56.048 -0.067 0.000 1.180 217 H CB 1.722 31.494 29.762 0.017 0.000 1.758 217 H HN 0.132 nan 8.280 nan 0.000 0.541 218 I N 3.113 123.666 120.570 -0.029 0.000 2.503 218 I HA 0.371 4.563 4.170 0.037 0.000 0.282 218 I C -0.690 175.316 176.117 -0.186 0.000 1.059 218 I CA -0.928 60.289 61.300 -0.139 0.000 1.081 218 I CB 1.305 39.204 38.000 -0.168 0.000 1.210 218 I HN 0.352 nan 8.210 nan 0.000 0.450 219 V N 1.878 121.693 119.914 -0.165 0.000 3.046 219 V HA 0.645 4.787 4.120 0.037 0.000 0.316 219 V C -1.007 175.039 176.094 -0.081 0.000 1.104 219 V CA -0.741 61.452 62.300 -0.179 0.000 1.006 219 V CB 2.437 34.253 31.823 -0.013 0.000 1.058 219 V HN 0.311 nan 8.190 nan 0.000 0.440 220 F N 1.633 121.509 119.950 -0.124 0.000 2.436 220 F HA 0.572 5.120 4.527 0.035 0.000 0.340 220 F C 1.179 176.879 175.800 -0.167 0.000 1.113 220 F CA -0.941 56.958 58.000 -0.168 0.000 1.022 220 F CB 0.523 39.437 39.000 -0.144 0.000 1.128 220 F HN 0.922 nan 8.300 nan 0.000 0.466 221 N N 1.836 120.525 118.700 -0.017 0.000 2.740 221 N HA -0.228 4.534 4.740 0.037 0.000 0.248 221 N C 1.087 176.577 175.510 -0.033 0.000 1.062 221 N CA 0.705 53.706 53.050 -0.081 0.000 0.704 221 N CB -0.654 37.768 38.487 -0.108 0.000 0.968 221 N HN 1.155 nan 8.380 nan 0.000 0.547 222 G N -1.824 106.979 108.800 0.005 0.000 2.212 222 G HA2 -0.124 3.858 3.960 0.037 0.000 0.266 222 G HA3 -0.124 3.858 3.960 0.037 0.000 0.266 222 G C 0.039 174.996 174.900 0.094 0.000 0.978 222 G CA 0.969 46.119 45.100 0.084 0.000 0.632 222 G HN 1.383 nan 8.290 nan 0.000 0.537 223 A N -1.395 121.444 122.820 0.032 0.000 2.604 223 A HA 0.746 5.088 4.320 0.037 0.000 0.295 223 A C -0.242 177.329 177.584 -0.021 0.000 1.067 223 A CA 0.098 52.135 52.037 0.001 0.000 0.683 223 A CB 1.267 20.244 19.000 -0.038 0.000 1.281 223 A HN 1.369 nan 8.150 nan 0.000 0.407 224 V N 1.621 121.524 119.914 -0.018 0.000 2.540 224 V HA 0.401 4.543 4.120 0.037 0.000 0.297 224 V C 1.630 177.697 176.094 -0.044 0.000 1.024 224 V CA 2.055 64.332 62.300 -0.038 0.000 1.105 224 V CB 0.414 32.237 31.823 -0.000 0.000 0.938 224 V HN 2.407 nan 8.190 nan 0.000 0.482 225 G N 4.149 112.906 108.800 -0.071 0.000 2.148 225 G HA2 -0.251 3.731 3.960 0.037 0.000 0.254 225 G HA3 -0.251 3.731 3.960 0.037 0.000 0.254 225 G C 0.992 175.870 174.900 -0.036 0.000 0.981 225 G CA 0.507 45.572 45.100 -0.058 0.000 0.670 225 G HN 1.358 nan 8.290 nan 0.000 0.528 226 A N -0.505 122.288 122.820 -0.045 0.000 1.940 226 A HA 0.265 4.607 4.320 0.037 0.000 0.219 226 A C 1.842 179.399 177.584 -0.044 0.000 1.176 226 A CA 1.608 53.606 52.037 -0.066 0.000 0.631 226 A CB -0.140 18.819 19.000 -0.070 0.000 0.814 226 A HN 0.952 nan 8.150 nan 0.000 0.446 227 L N 1.083 122.291 121.223 -0.026 0.000 3.073 227 L HA 0.213 4.575 4.340 0.037 0.000 0.242 227 L C 0.319 177.159 176.870 -0.049 0.000 1.317 227 L CA -0.081 54.737 54.840 -0.037 0.000 1.081 227 L CB -0.327 41.690 42.059 -0.070 0.000 1.456 227 L HN 0.469 nan 8.230 nan 0.000 0.525 228 T N -4.549 109.998 114.554 -0.011 0.000 2.864 228 T HA 0.791 5.163 4.350 0.037 0.000 0.289 228 T C 0.713 175.463 174.700 0.083 0.000 1.082 228 T CA 0.028 62.102 62.100 -0.043 0.000 1.009 228 T CB 2.480 71.235 68.868 -0.188 0.000 1.234 228 T HN 0.295 nan 8.240 nan 0.000 0.526 229 G N 1.182 110.063 108.800 0.135 0.000 2.629 229 G HA2 -0.315 3.667 3.960 0.037 0.000 0.313 229 G HA3 -0.315 3.667 3.960 0.037 0.000 0.313 229 G C 0.536 175.436 174.900 -0.000 0.000 1.217 229 G CA 0.694 45.844 45.100 0.083 0.000 0.994 229 G HN 0.851 nan 8.290 nan 0.000 0.549 230 D N 0.990 121.318 120.400 -0.120 0.000 2.371 230 D HA 0.004 4.666 4.640 0.037 0.000 0.221 230 D C 1.370 177.412 176.300 -0.431 0.000 0.986 230 D CA 0.834 54.666 54.000 -0.279 0.000 0.899 230 D CB -0.169 40.417 40.800 -0.356 0.000 0.902 230 D HN 0.563 nan 8.370 nan 0.000 0.530 231 H N -0.666 118.418 119.070 0.023 0.000 2.592 231 H HA 0.360 4.938 4.556 0.036 0.000 0.279 231 H C 0.593 175.882 175.328 -0.065 0.000 1.089 231 H CA -0.262 55.786 56.048 0.000 0.000 1.150 231 H CB 0.346 30.104 29.762 -0.007 0.000 1.575 231 H HN -0.032 nan 8.280 nan 0.000 0.547 232 A N 1.609 124.434 122.820 0.008 0.000 2.483 232 A HA 0.268 4.610 4.320 0.037 0.000 0.238 232 A C 0.607 178.064 177.584 -0.211 0.000 1.070 232 A CA -0.337 51.669 52.037 -0.052 0.000 0.770 232 A CB 0.215 19.255 19.000 0.066 0.000 1.008 232 A HN 0.327 nan 8.150 nan 0.000 0.497 233 L N 1.371 122.284 121.223 -0.517 0.000 2.439 233 L HA 0.383 4.745 4.340 0.037 0.000 0.269 233 L C 0.987 177.582 176.870 -0.457 0.000 1.179 233 L CA -0.129 54.172 54.840 -0.898 0.000 0.828 233 L CB 0.702 41.599 42.059 -1.937 0.000 1.106 233 L HN 0.905 nan 8.230 nan 0.000 0.467 234 T N -0.402 114.052 114.554 -0.166 0.000 2.908 234 T HA 0.897 5.269 4.350 0.037 0.000 0.290 234 T C -0.502 174.313 174.700 0.191 0.000 1.034 234 T CA -0.629 61.508 62.100 0.061 0.000 1.010 234 T CB 2.395 71.323 68.868 0.100 0.000 1.068 234 T HN 0.857 nan 8.240 nan 0.000 0.481 235 A N 0.542 123.400 122.820 0.063 0.000 2.564 235 A HA 0.949 5.291 4.320 0.037 0.000 0.291 235 A C -1.257 176.284 177.584 -0.072 0.000 1.102 235 A CA -0.704 51.338 52.037 0.009 0.000 0.660 235 A CB 0.788 19.720 19.000 -0.112 0.000 1.283 235 A HN 1.769 nan 8.150 nan 0.000 0.430 236 A N -0.367 122.436 122.820 -0.028 0.000 2.413 236 A HA 0.715 5.057 4.320 0.037 0.000 0.307 236 A C -0.469 177.136 177.584 0.035 0.000 1.087 236 A CA -0.510 51.528 52.037 0.001 0.000 0.750 236 A CB 1.064 20.086 19.000 0.036 0.000 1.296 236 A HN 1.678 nan 8.150 nan 0.000 0.423 237 V N 1.505 121.455 119.914 0.058 0.000 2.557 237 V HA 0.382 4.524 4.120 0.037 0.000 0.301 237 V C 1.565 177.701 176.094 0.069 0.000 1.026 237 V CA 2.233 64.589 62.300 0.093 0.000 1.137 237 V CB 0.205 32.078 31.823 0.083 0.000 0.917 237 V HN 2.103 nan 8.190 nan 0.000 0.484 238 G N 3.715 112.553 108.800 0.063 0.000 2.232 238 G HA2 -0.180 3.802 3.960 0.037 0.000 0.226 238 G HA3 -0.180 3.802 3.960 0.037 0.000 0.226 238 G C 0.087 175.010 174.900 0.037 0.000 0.996 238 G CA 0.027 45.147 45.100 0.033 0.000 0.626 238 G HN 0.638 nan 8.290 nan 0.000 0.509 239 E N 0.623 120.867 120.200 0.073 0.000 2.331 239 E HA 0.512 4.884 4.350 0.037 0.000 0.272 239 E C 0.125 176.743 176.600 0.031 0.000 1.036 239 E CA -0.440 56.004 56.400 0.073 0.000 0.864 239 E CB 0.576 30.342 29.700 0.110 0.000 1.035 239 E HN 0.272 nan 8.360 nan 0.000 0.408 240 R N 1.334 121.814 120.500 -0.033 0.000 2.229 240 R HA 0.317 4.679 4.340 0.037 0.000 0.328 240 R C -0.911 175.227 176.300 -0.271 0.000 1.009 240 R CA -0.356 55.599 56.100 -0.242 0.000 0.864 240 R CB 1.083 31.284 30.300 -0.165 0.000 1.085 240 R HN 0.168 nan 8.270 nan 0.000 0.453 241 V N 4.515 124.219 119.914 -0.349 0.000 2.495 241 V HA 0.386 4.528 4.120 0.037 0.000 0.298 241 V C -0.848 175.076 176.094 -0.282 0.000 1.031 241 V CA -0.967 61.247 62.300 -0.145 0.000 0.871 241 V CB 1.844 33.785 31.823 0.198 0.000 0.988 241 V HN 0.504 nan 8.190 nan 0.000 0.432 242 L N 6.128 127.217 121.223 -0.223 0.000 2.287 242 L HA 0.666 5.028 4.340 0.037 0.000 0.287 242 L C -0.544 176.306 176.870 -0.033 0.000 1.022 242 L CA 0.100 54.833 54.840 -0.178 0.000 0.814 242 L CB 1.607 43.372 42.059 -0.490 0.000 1.217 242 L HN 0.461 nan 8.230 nan 0.000 0.420 243 V N 6.233 126.204 119.914 0.095 0.000 2.334 243 V HA 0.403 4.545 4.120 0.037 0.000 0.281 243 V C -0.139 176.079 176.094 0.206 0.000 1.016 243 V CA -0.708 61.685 62.300 0.154 0.000 0.832 243 V CB 1.503 33.407 31.823 0.135 0.000 0.999 243 V HN 0.511 nan 8.190 nan 0.000 0.439 244 V N 4.743 124.770 119.914 0.189 0.000 2.465 244 V HA 0.403 4.545 4.120 0.037 0.000 0.279 244 V C -0.312 175.990 176.094 0.348 0.000 1.045 244 V CA -0.379 62.063 62.300 0.237 0.000 0.938 244 V CB 1.226 33.124 31.823 0.125 0.000 0.986 244 V HN 0.948 nan 8.190 nan 0.000 0.467 245 H N 2.749 121.971 119.070 0.252 0.000 2.667 245 H HA 0.675 5.258 4.556 0.045 0.000 0.353 245 H C -0.338 175.106 175.328 0.194 0.000 1.072 245 H CA -0.236 55.938 56.048 0.210 0.000 1.214 245 H CB 1.614 31.528 29.762 0.253 0.000 1.600 245 H HN 0.776 nan 8.280 nan 0.000 0.527 246 S N 4.640 120.527 115.700 0.312 0.000 2.548 246 S HA 0.414 4.906 4.470 0.037 0.000 0.286 246 S C -1.188 173.524 174.600 0.186 0.000 1.098 246 S CA -0.997 57.352 58.200 0.247 0.000 0.930 246 S CB 2.399 65.718 63.200 0.199 0.000 1.070 246 S HN 0.610 nan 8.310 nan 0.000 0.480 247 Q N 1.015 120.903 119.800 0.147 0.000 2.350 247 Q HA 0.522 4.884 4.340 0.037 0.000 0.255 247 Q C 0.159 176.191 176.000 0.053 0.000 0.951 247 Q CA -0.390 55.470 55.803 0.095 0.000 0.751 247 Q CB 1.614 30.424 28.738 0.120 0.000 1.296 247 Q HN 0.982 nan 8.270 nan 0.000 0.453 248 A N 3.195 126.017 122.820 0.003 0.000 2.167 248 A HA -0.033 4.309 4.320 0.037 0.000 0.214 248 A C 1.180 178.732 177.584 -0.053 0.000 1.151 248 A CA 1.533 53.546 52.037 -0.040 0.000 0.735 248 A CB 0.144 19.081 19.000 -0.105 0.000 0.802 248 A HN 0.644 nan 8.150 nan 0.000 0.467 249 N N -2.058 116.636 118.700 -0.010 0.000 2.104 249 N HA 0.140 4.902 4.740 0.037 0.000 0.227 249 N C 0.084 175.621 175.510 0.044 0.000 1.321 249 N CA -0.033 53.022 53.050 0.007 0.000 0.877 249 N CB 0.581 39.079 38.487 0.019 0.000 1.117 249 N HN 0.322 nan 8.380 nan 0.000 0.486 250 R N 0.162 120.693 120.500 0.050 0.000 2.698 250 R HA 0.283 4.645 4.340 0.037 0.000 0.275 250 R C -1.486 174.843 176.300 0.049 0.000 1.001 250 R CA -0.637 55.497 56.100 0.057 0.000 0.896 250 R CB 0.987 31.331 30.300 0.072 0.000 1.218 250 R HN 0.022 nan 8.270 nan 0.000 0.462 251 D N 1.065 121.489 120.400 0.040 0.000 2.382 251 D HA 0.136 4.798 4.640 0.037 0.000 0.240 251 D C -0.204 176.104 176.300 0.014 0.000 1.146 251 D CA 0.688 54.706 54.000 0.029 0.000 0.897 251 D CB 1.589 42.402 40.800 0.021 0.000 1.197 251 D HN 0.420 nan 8.370 nan 0.000 0.432 252 T N -0.497 114.052 114.554 -0.008 0.000 2.864 252 T HA 0.561 4.933 4.350 0.037 0.000 0.299 252 T C -1.453 173.172 174.700 -0.125 0.000 1.166 252 T CA -0.996 61.075 62.100 -0.048 0.000 1.007 252 T CB 1.082 69.945 68.868 -0.008 0.000 1.219 252 T HN 0.507 nan 8.240 nan 0.000 0.506 253 R N 2.067 122.453 120.500 -0.190 0.000 2.629 253 R HA 0.403 4.765 4.340 0.037 0.000 0.275 253 R C -3.192 172.839 176.300 -0.450 0.000 1.719 253 R CA -1.781 54.155 56.100 -0.274 0.000 1.472 253 R CB 0.674 30.884 30.300 -0.150 0.000 1.237 253 R HN 0.325 nan 8.270 nan 0.000 0.589 254 P HA 0.019 nan 4.420 nan 0.000 0.268 254 P C -1.019 175.640 177.300 -1.069 0.000 1.208 254 P CA 0.172 62.690 63.100 -0.970 0.000 0.777 254 P CB 0.416 31.477 31.700 -1.066 0.000 0.875 255 H N 0.902 119.483 119.070 -0.816 0.000 3.086 255 H HA 0.505 5.080 4.556 0.032 0.000 0.353 255 H C -1.930 173.285 175.328 -0.190 0.000 1.134 255 H CA -0.808 54.958 56.048 -0.470 0.000 1.248 255 H CB 0.680 30.352 29.762 -0.151 0.000 1.878 255 H HN 0.175 nan 8.280 nan 0.000 0.527 256 L N 6.550 127.454 121.223 -0.531 0.000 2.264 256 L HA 0.431 4.793 4.340 0.037 0.000 0.287 256 L C -0.879 175.795 176.870 -0.327 0.000 1.039 256 L CA -0.248 54.494 54.840 -0.163 0.000 0.829 256 L CB 0.038 42.017 42.059 -0.133 0.000 1.211 256 L HN 0.642 nan 8.230 nan 0.000 0.427 257 I N 6.480 127.100 120.570 0.084 0.000 2.578 257 I HA 0.237 4.429 4.170 0.037 0.000 0.286 257 I C 1.384 177.606 176.117 0.174 0.000 1.126 257 I CA 0.936 62.369 61.300 0.221 0.000 1.380 257 I CB -0.079 38.111 38.000 0.318 0.000 1.408 257 I HN 0.919 nan 8.210 nan 0.000 0.532 258 G N 4.070 112.919 108.800 0.082 0.000 2.179 258 G HA2 -0.138 3.844 3.960 0.037 0.000 0.220 258 G HA3 -0.138 3.844 3.960 0.037 0.000 0.220 258 G C 0.236 175.239 174.900 0.172 0.000 0.990 258 G CA -0.273 44.862 45.100 0.058 0.000 0.646 258 G HN 0.976 nan 8.290 nan 0.000 0.517 259 G N -1.386 107.385 108.800 -0.049 0.000 3.166 259 G HA2 0.781 4.763 3.960 0.037 0.000 0.267 259 G HA3 0.781 4.763 3.960 0.037 0.000 0.267 259 G C -0.971 173.382 174.900 -0.912 0.000 1.256 259 G CA -0.168 44.718 45.100 -0.357 0.000 0.859 259 G HN 0.600 nan 8.290 nan 0.000 0.590 260 H N -2.479 116.108 119.070 -0.804 0.000 2.933 260 H HA 0.573 5.149 4.556 0.033 0.000 0.310 260 H C -0.088 174.982 175.328 -0.431 0.000 1.351 260 H CA -0.120 55.693 56.048 -0.392 0.000 1.137 260 H CB 1.765 31.440 29.762 -0.145 0.000 1.853 260 H HN 0.797 nan 8.280 nan 0.000 0.539 261 G N 0.255 109.061 108.800 0.009 0.000 2.655 261 G HA2 0.148 4.130 3.960 0.037 0.000 0.334 261 G HA3 0.148 4.130 3.960 0.037 0.000 0.334 261 G C -0.201 174.627 174.900 -0.120 0.000 1.099 261 G CA -0.412 44.579 45.100 -0.183 0.000 1.075 261 G HN 0.573 nan 8.290 nan 0.000 0.463 262 D N 1.134 121.552 120.400 0.029 0.000 2.123 262 D HA -0.086 4.576 4.640 0.037 0.000 0.196 262 D C -0.147 175.803 176.300 -0.583 0.000 0.992 262 D CA 1.642 55.521 54.000 -0.200 0.000 0.833 262 D CB 0.118 40.862 40.800 -0.093 0.000 0.954 262 D HN 0.500 nan 8.370 nan 0.000 0.455 263 Y N -0.827 119.405 120.300 -0.113 0.000 2.346 263 Y HA 0.454 5.023 4.550 0.032 0.000 0.332 263 Y C -0.419 175.226 175.900 -0.425 0.000 0.985 263 Y CA -0.853 57.035 58.100 -0.353 0.000 1.112 263 Y CB 2.261 40.468 38.460 -0.421 0.000 1.170 263 Y HN -0.406 nan 8.280 nan 0.000 0.447 264 V N 2.679 122.303 119.914 -0.483 0.000 2.638 264 V HA 0.324 4.466 4.120 0.037 0.000 0.306 264 V C -1.146 174.692 176.094 -0.427 0.000 1.052 264 V CA -1.120 60.891 62.300 -0.481 0.000 0.885 264 V CB 2.190 33.547 31.823 -0.776 0.000 0.999 264 V HN 0.776 nan 8.190 nan 0.000 0.424 265 W N 3.552 124.799 121.300 -0.087 0.000 2.351 265 W HA 0.415 5.095 4.660 0.034 0.000 0.320 265 W C 0.940 177.427 176.519 -0.052 0.000 0.947 265 W CA -0.384 56.950 57.345 -0.019 0.000 1.565 265 W CB 1.464 30.973 29.460 0.081 0.000 1.409 265 W HN 0.839 nan 8.180 nan 0.000 0.399 266 A N 1.784 124.657 122.820 0.088 0.000 1.908 266 A HA -0.216 4.126 4.320 0.037 0.000 0.218 266 A C 1.905 179.579 177.584 0.150 0.000 1.181 266 A CA 2.521 54.647 52.037 0.149 0.000 0.627 266 A CB -0.598 18.505 19.000 0.171 0.000 0.818 266 A HN 0.437 nan 8.150 nan 0.000 0.445 267 T N -4.112 110.504 114.554 0.103 0.000 3.163 267 T HA 0.419 4.791 4.350 0.037 0.000 0.252 267 T C 1.239 175.913 174.700 -0.043 0.000 1.056 267 T CA 0.899 63.026 62.100 0.044 0.000 0.947 267 T CB -0.156 68.732 68.868 0.033 0.000 1.016 267 T HN 1.648 nan 8.240 nan 0.000 0.554 268 G N 2.153 110.946 108.800 -0.012 0.000 2.269 268 G HA2 -0.257 3.725 3.960 0.037 0.000 0.277 268 G HA3 -0.257 3.725 3.960 0.037 0.000 0.277 268 G C -0.103 174.420 174.900 -0.628 0.000 1.008 268 G CA 0.029 44.989 45.100 -0.235 0.000 0.774 268 G HN 0.550 nan 8.290 nan 0.000 0.511 269 K N 0.016 120.185 120.400 -0.385 0.000 2.316 269 K HA 0.454 4.796 4.320 0.037 0.000 0.267 269 K C 0.745 177.193 176.600 -0.253 0.000 1.025 269 K CA -1.226 54.792 56.287 -0.448 0.000 0.896 269 K CB 0.551 32.919 32.500 -0.221 0.000 1.124 269 K HN 0.006 nan 8.250 nan 0.000 0.451 270 F N 1.053 120.844 119.950 -0.264 0.000 2.408 270 F HA -0.058 4.490 4.527 0.036 0.000 0.300 270 F C 1.761 177.546 175.800 -0.025 0.000 1.090 270 F CA 0.751 58.564 58.000 -0.312 0.000 1.427 270 F CB -0.417 38.334 39.000 -0.413 0.000 1.070 270 F HN 0.344 nan 8.300 nan 0.000 0.549 271 R N 0.017 120.612 120.500 0.159 0.000 2.307 271 R HA 0.006 4.368 4.340 0.037 0.000 0.199 271 R C 0.123 176.526 176.300 0.172 0.000 1.000 271 R CA 0.222 56.410 56.100 0.147 0.000 1.023 271 R CB -0.287 30.072 30.300 0.098 0.000 0.908 271 R HN 0.216 nan 8.270 nan 0.000 0.473 272 N N 1.699 120.539 118.700 0.234 0.000 2.473 272 N HA 0.216 4.978 4.740 0.037 0.000 0.291 272 N C -2.494 173.203 175.510 0.312 0.000 1.083 272 N CA -1.503 51.681 53.050 0.223 0.000 0.951 272 N CB 1.282 39.886 38.487 0.196 0.000 1.164 272 N HN -0.063 nan 8.380 nan 0.000 0.480 273 P HA 0.208 nan 4.420 nan 0.000 0.275 273 P C -2.565 174.654 177.300 -0.135 0.000 1.228 273 P CA -0.911 62.237 63.100 0.079 0.000 0.786 273 P CB 0.176 31.887 31.700 0.019 0.000 0.927 274 P HA 0.189 nan 4.420 nan 0.000 0.276 274 P C -0.517 176.516 177.300 -0.445 0.000 1.252 274 P CA -0.096 62.449 63.100 -0.926 0.000 0.802 274 P CB 0.750 31.467 31.700 -1.638 0.000 1.035 275 D N 0.850 121.003 120.400 -0.413 0.000 2.302 275 D HA 0.308 4.970 4.640 0.037 0.000 0.248 275 D C 0.234 176.365 176.300 -0.282 0.000 1.094 275 D CA 0.016 53.862 54.000 -0.258 0.000 0.897 275 D CB 0.843 41.530 40.800 -0.190 0.000 1.200 275 D HN 0.232 nan 8.370 nan 0.000 0.429 276 L N 1.677 122.764 121.223 -0.227 0.000 2.334 276 L HA 0.180 4.542 4.340 0.037 0.000 0.275 276 L C 0.443 177.189 176.870 -0.208 0.000 1.036 276 L CA -0.710 53.965 54.840 -0.276 0.000 0.807 276 L CB 0.909 42.820 42.059 -0.247 0.000 1.231 276 L HN 0.318 nan 8.230 nan 0.000 0.438 277 D N 0.611 120.871 120.400 -0.234 0.000 2.811 277 D HA -0.161 4.501 4.640 0.037 0.000 0.231 277 D C -0.001 176.285 176.300 -0.023 0.000 1.157 277 D CA 0.779 54.689 54.000 -0.150 0.000 0.716 277 D CB -0.704 39.996 40.800 -0.167 0.000 1.077 277 D HN 0.463 nan 8.370 nan 0.000 0.428 278 Q N 0.172 119.970 119.800 -0.002 0.000 2.361 278 Q HA 0.050 4.412 4.340 0.037 0.000 0.276 278 Q C 1.805 177.987 176.000 0.304 0.000 1.022 278 Q CA 0.449 56.338 55.803 0.144 0.000 0.898 278 Q CB 0.736 29.567 28.738 0.155 0.000 1.246 278 Q HN 0.615 nan 8.270 nan 0.000 0.410 279 E N 0.672 121.049 120.200 0.294 0.000 2.127 279 E HA 0.058 4.430 4.350 0.037 0.000 0.191 279 E C -0.267 176.538 176.600 0.342 0.000 0.964 279 E CA 0.546 57.118 56.400 0.286 0.000 0.832 279 E CB 0.448 30.273 29.700 0.208 0.000 0.790 279 E HN 0.409 nan 8.360 nan 0.000 0.465 280 T N 0.432 115.148 114.554 0.271 0.000 2.923 280 T HA 0.476 4.848 4.350 0.037 0.000 0.311 280 T C -1.816 173.019 174.700 0.225 0.000 1.183 280 T CA -0.801 61.335 62.100 0.060 0.000 1.020 280 T CB 1.319 70.120 68.868 -0.112 0.000 1.165 280 T HN 0.407 nan 8.240 nan 0.000 0.482 281 W N 1.691 122.993 121.300 0.003 0.000 3.033 281 W HA 0.811 5.473 4.660 0.004 0.000 0.336 281 W C -1.816 174.692 176.519 -0.020 0.000 1.173 281 W CA -1.301 56.040 57.345 -0.007 0.000 1.185 281 W CB 0.982 30.444 29.460 0.004 0.000 1.425 281 W HN 0.467 nan 8.180 nan 0.000 0.536 282 L N 4.130 125.452 121.223 0.165 0.000 2.272 282 L HA 0.547 4.909 4.340 0.037 0.000 0.289 282 L C -0.910 176.028 176.870 0.115 0.000 1.032 282 L CA -0.943 53.936 54.840 0.065 0.000 0.810 282 L CB 0.787 42.876 42.059 0.050 0.000 1.205 282 L HN 0.692 nan 8.230 nan 0.000 0.422 283 I N 7.656 128.264 120.570 0.063 0.000 2.328 283 I HA 0.283 4.475 4.170 0.037 0.000 0.287 283 I C -2.079 174.075 176.117 0.062 0.000 1.012 283 I CA -1.893 59.461 61.300 0.090 0.000 1.195 283 I CB 1.740 39.789 38.000 0.082 0.000 1.350 283 I HN 0.434 nan 8.210 nan 0.000 0.464 284 P HA 0.058 nan 4.420 nan 0.000 0.268 284 P C 0.305 177.646 177.300 0.069 0.000 1.205 284 P CA -0.180 62.956 63.100 0.059 0.000 0.771 284 P CB 0.546 32.281 31.700 0.058 0.000 0.858 285 G N 1.457 110.294 108.800 0.061 0.000 2.353 285 G HA2 0.314 4.296 3.960 0.037 0.000 0.239 285 G HA3 0.314 4.296 3.960 0.037 0.000 0.239 285 G C 0.918 175.870 174.900 0.086 0.000 1.295 285 G CA 0.289 45.428 45.100 0.065 0.000 0.884 285 G HN 0.904 nan 8.290 nan 0.000 0.537 286 G N 0.827 109.689 108.800 0.103 0.000 2.130 286 G HA2 -0.070 3.912 3.960 0.037 0.000 0.216 286 G HA3 -0.070 3.912 3.960 0.037 0.000 0.216 286 G C 0.246 175.289 174.900 0.239 0.000 0.999 286 G CA 0.479 45.695 45.100 0.193 0.000 0.686 286 G HN 1.266 nan 8.290 nan 0.000 0.515 287 T N -0.661 113.983 114.554 0.151 0.000 2.883 287 T HA 0.832 5.204 4.350 0.037 0.000 0.301 287 T C -0.274 174.486 174.700 0.099 0.000 1.158 287 T CA 0.180 62.357 62.100 0.128 0.000 1.007 287 T CB 2.187 71.110 68.868 0.092 0.000 1.186 287 T HN 1.573 nan 8.240 nan 0.000 0.499 288 A N 0.680 123.532 122.820 0.053 0.000 2.355 288 A HA 0.952 5.294 4.320 0.037 0.000 0.317 288 A C 0.051 177.655 177.584 0.034 0.000 1.094 288 A CA -0.563 51.510 52.037 0.060 0.000 0.764 288 A CB 1.457 20.456 19.000 -0.001 0.000 1.230 288 A HN 1.124 nan 8.150 nan 0.000 0.448 289 G N -0.546 108.336 108.800 0.137 0.000 2.730 289 G HA2 0.851 4.833 3.960 0.037 0.000 0.289 289 G HA3 0.851 4.833 3.960 0.037 0.000 0.289 289 G C -0.819 174.220 174.900 0.231 0.000 1.341 289 G CA -0.127 45.072 45.100 0.165 0.000 0.932 289 G HN 1.792 nan 8.290 nan 0.000 0.481 290 A N -1.061 121.924 122.820 0.274 0.000 2.455 290 A HA 0.913 5.256 4.320 0.037 0.000 0.300 290 A C -0.477 177.303 177.584 0.327 0.000 1.040 290 A CA -0.012 52.219 52.037 0.323 0.000 0.697 290 A CB 1.616 20.822 19.000 0.342 0.000 1.265 290 A HN 2.132 nan 8.150 nan 0.000 0.407 291 A N 1.217 124.184 122.820 0.245 0.000 2.371 291 A HA 0.790 5.132 4.320 0.037 0.000 0.311 291 A C -1.349 176.385 177.584 0.250 0.000 1.068 291 A CA -0.393 51.694 52.037 0.083 0.000 0.744 291 A CB 0.843 19.742 19.000 -0.168 0.000 1.239 291 A HN 1.456 nan 8.150 nan 0.000 0.435 292 F N 2.367 122.400 119.950 0.140 0.000 2.458 292 F HA 0.718 5.265 4.527 0.034 0.000 0.336 292 F C -1.152 174.763 175.800 0.191 0.000 1.114 292 F CA -0.608 57.513 58.000 0.202 0.000 0.987 292 F CB 1.431 40.620 39.000 0.316 0.000 1.130 292 F HN 0.616 nan 8.300 nan 0.000 0.458 293 Y N 3.092 123.302 120.300 -0.150 0.000 2.544 293 Y HA 0.492 5.064 4.550 0.038 0.000 0.342 293 Y C -1.259 174.428 175.900 -0.355 0.000 1.062 293 Y CA -1.001 56.975 58.100 -0.208 0.000 1.023 293 Y CB 2.045 40.260 38.460 -0.409 0.000 1.308 293 Y HN 0.531 nan 8.280 nan 0.000 0.457 294 T N 6.552 120.563 114.554 -0.905 0.000 2.772 294 T HA 0.402 4.774 4.350 0.037 0.000 0.288 294 T C -0.855 173.202 174.700 -1.071 0.000 0.994 294 T CA -0.294 61.396 62.100 -0.683 0.000 0.951 294 T CB -0.160 68.546 68.868 -0.269 0.000 0.933 294 T HN 0.348 nan 8.240 nan 0.000 0.447 295 F N 2.510 122.129 119.950 -0.553 0.000 2.538 295 F HA 0.247 4.798 4.527 0.040 0.000 0.371 295 F C 1.730 177.406 175.800 -0.207 0.000 1.087 295 F CA -0.092 57.687 58.000 -0.368 0.000 1.250 295 F CB 0.663 39.548 39.000 -0.193 0.000 1.110 295 F HN 0.476 nan 8.300 nan 0.000 0.570 296 R N 0.500 121.040 120.500 0.067 0.000 2.419 296 R HA 0.193 4.555 4.340 0.037 0.000 0.235 296 R C -0.361 175.969 176.300 0.050 0.000 0.899 296 R CA 0.019 56.139 56.100 0.033 0.000 1.048 296 R CB 0.591 30.878 30.300 -0.023 0.000 1.182 296 R HN 0.517 nan 8.270 nan 0.000 0.544 297 Q N 0.494 120.410 119.800 0.195 0.000 2.359 297 Q HA 0.402 4.764 4.340 0.037 0.000 0.274 297 Q C -2.695 173.520 176.000 0.359 0.000 1.074 297 Q CA -2.031 53.845 55.803 0.121 0.000 0.810 297 Q CB 2.986 31.708 28.738 -0.028 0.000 1.342 297 Q HN -0.062 nan 8.270 nan 0.000 0.427 298 P HA 0.612 nan 4.420 nan 0.000 0.280 298 P C -0.078 177.445 177.300 0.372 0.000 1.272 298 P CA 0.138 63.435 63.100 0.328 0.000 0.819 298 P CB 1.431 33.289 31.700 0.263 0.000 1.122 299 G N -1.348 107.617 108.800 0.274 0.000 2.373 299 G HA2 -0.007 3.975 3.960 0.037 0.000 0.634 299 G HA3 -0.007 3.975 3.960 0.037 0.000 0.634 299 G C -1.449 173.567 174.900 0.194 0.000 1.267 299 G CA -0.623 44.583 45.100 0.177 0.000 1.008 299 G HN 0.440 nan 8.290 nan 0.000 0.497 300 V N 0.700 120.655 119.914 0.068 0.000 2.509 300 V HA 0.646 4.788 4.120 0.037 0.000 0.284 300 V C -0.512 175.614 176.094 0.054 0.000 1.047 300 V CA -0.201 62.149 62.300 0.083 0.000 0.952 300 V CB 1.029 32.807 31.823 -0.075 0.000 0.988 300 V HN 0.616 nan 8.190 nan 0.000 0.469 301 Y N 1.936 122.330 120.300 0.156 0.000 2.446 301 Y HA 0.714 5.286 4.550 0.036 0.000 0.345 301 Y C 0.319 176.405 175.900 0.311 0.000 0.984 301 Y CA -0.770 57.471 58.100 0.234 0.000 1.058 301 Y CB 2.004 40.644 38.460 0.300 0.000 1.220 301 Y HN 0.674 nan 8.280 nan 0.000 0.455 302 A N 2.749 125.845 122.820 0.460 0.000 2.276 302 A HA 0.517 4.859 4.320 0.037 0.000 0.316 302 A C -1.917 175.976 177.584 0.515 0.000 1.229 302 A CA -0.533 51.821 52.037 0.527 0.000 0.851 302 A CB 0.105 19.378 19.000 0.456 0.000 1.165 302 A HN 0.675 nan 8.150 nan 0.000 0.513 303 Y N 3.642 124.189 120.300 0.412 0.000 2.353 303 Y HA 0.513 5.083 4.550 0.035 0.000 0.340 303 Y C -0.158 175.944 175.900 0.336 0.000 0.972 303 Y CA -0.550 57.758 58.100 0.346 0.000 1.157 303 Y CB 1.240 39.946 38.460 0.411 0.000 1.157 303 Y HN 0.818 nan 8.280 nan 0.000 0.495 304 V N 3.245 123.079 119.914 -0.134 0.000 3.130 304 V HA 0.557 4.699 4.120 0.037 0.000 0.310 304 V C -1.015 174.966 176.094 -0.188 0.000 1.158 304 V CA -1.245 60.985 62.300 -0.117 0.000 1.029 304 V CB 1.984 33.669 31.823 -0.230 0.000 1.057 304 V HN 0.794 nan 8.190 nan 0.000 0.436 305 N N 1.133 119.759 118.700 -0.124 0.000 2.422 305 N HA 0.173 4.935 4.740 0.037 0.000 0.264 305 N C 0.471 175.874 175.510 -0.179 0.000 1.063 305 N CA 0.026 53.001 53.050 -0.125 0.000 0.959 305 N CB 0.465 38.899 38.487 -0.089 0.000 1.087 305 N HN 0.951 nan 8.380 nan 0.000 0.483 306 H N 2.925 121.870 119.070 -0.208 0.000 2.562 306 H HA 0.000 4.580 4.556 0.039 0.000 0.274 306 H C -0.423 174.822 175.328 -0.138 0.000 1.038 306 H CA 0.303 56.239 56.048 -0.186 0.000 1.161 306 H CB -0.118 29.502 29.762 -0.237 0.000 1.318 306 H HN 0.623 nan 8.280 nan 0.000 0.617 307 N N 0.721 119.379 118.700 -0.070 0.000 2.469 307 N HA 0.044 4.806 4.740 0.037 0.000 0.239 307 N C 1.090 176.524 175.510 -0.127 0.000 1.053 307 N CA -0.285 52.733 53.050 -0.053 0.000 0.937 307 N CB 0.471 38.926 38.487 -0.052 0.000 1.163 307 N HN 0.148 nan 8.380 nan 0.000 0.509 308 L N 3.334 124.482 121.223 -0.125 0.000 2.261 308 L HA -0.169 4.193 4.340 0.037 0.000 0.216 308 L C 1.656 178.522 176.870 -0.007 0.000 1.114 308 L CA 0.869 55.658 54.840 -0.085 0.000 0.777 308 L CB -0.317 41.743 42.059 0.002 0.000 0.910 308 L HN 0.722 nan 8.230 nan 0.000 0.440 309 I N -0.382 120.170 120.570 -0.029 0.000 2.233 309 I HA -0.216 3.976 4.170 0.037 0.000 0.243 309 I C 2.369 178.440 176.117 -0.077 0.000 1.093 309 I CA 1.196 62.482 61.300 -0.023 0.000 1.380 309 I CB -0.247 37.739 38.000 -0.024 0.000 1.067 309 I HN 0.237 nan 8.210 nan 0.000 0.413 310 E N 1.104 121.236 120.200 -0.114 0.000 2.153 310 E HA -0.180 4.192 4.350 0.037 0.000 0.194 310 E C 2.285 178.731 176.600 -0.256 0.000 0.988 310 E CA 1.234 57.539 56.400 -0.158 0.000 0.811 310 E CB -0.134 29.481 29.700 -0.140 0.000 0.746 310 E HN 0.521 nan 8.360 nan 0.000 0.466 311 A N 0.695 123.312 122.820 -0.338 0.000 1.843 311 A HA -0.082 4.260 4.320 0.037 0.000 0.213 311 A C 1.722 178.919 177.584 -0.645 0.000 1.202 311 A CA 0.992 52.671 52.037 -0.597 0.000 0.607 311 A CB -0.500 18.005 19.000 -0.824 0.000 0.847 311 A HN 0.157 nan 8.150 nan 0.000 0.445 312 F N -0.250 119.619 119.950 -0.135 0.000 2.569 312 F HA 0.137 4.687 4.527 0.038 0.000 0.295 312 F C 2.301 178.047 175.800 -0.089 0.000 1.115 312 F CA 0.810 58.749 58.000 -0.102 0.000 1.450 312 F CB 0.183 39.133 39.000 -0.083 0.000 1.107 312 F HN 0.160 nan 8.300 nan 0.000 0.563 313 E N -0.489 119.730 120.200 0.032 0.000 2.206 313 E HA 0.104 4.476 4.350 0.037 0.000 0.195 313 E C 1.982 178.544 176.600 -0.063 0.000 0.935 313 E CA 0.566 56.964 56.400 -0.003 0.000 0.875 313 E CB -0.255 29.439 29.700 -0.011 0.000 0.841 313 E HN 0.246 nan 8.360 nan 0.000 0.477 314 L N -0.592 120.565 121.223 -0.109 0.000 2.446 314 L HA 0.237 4.599 4.340 0.037 0.000 0.219 314 L C 1.499 178.283 176.870 -0.144 0.000 1.116 314 L CA 1.224 55.980 54.840 -0.139 0.000 0.844 314 L CB 0.147 42.120 42.059 -0.143 0.000 0.970 314 L HN 0.330 nan 8.230 nan 0.000 0.457 315 G N -1.547 107.136 108.800 -0.194 0.000 2.205 315 G HA2 -0.161 3.821 3.960 0.037 0.000 0.180 315 G HA3 -0.161 3.821 3.960 0.037 0.000 0.180 315 G C 0.659 175.290 174.900 -0.448 0.000 1.004 315 G CA -0.123 44.838 45.100 -0.230 0.000 0.670 315 G HN 0.440 nan 8.290 nan 0.000 0.496 316 A N 0.324 122.796 122.820 -0.580 0.000 3.077 316 A HA 0.822 5.164 4.320 0.037 0.000 0.255 316 A C 0.739 177.668 177.584 -1.092 0.000 1.728 316 A CA 1.344 52.752 52.037 -1.048 0.000 1.383 316 A CB -0.831 17.758 19.000 -0.686 0.000 1.097 316 A HN 2.061 nan 8.150 nan 0.000 0.634 317 A N 0.127 122.412 122.820 -0.891 0.000 2.488 317 A HA 0.820 5.162 4.320 0.037 0.000 0.298 317 A C -0.021 177.506 177.584 -0.094 0.000 1.044 317 A CA 0.086 51.878 52.037 -0.408 0.000 0.693 317 A CB 1.195 19.921 19.000 -0.457 0.000 1.272 317 A HN 1.413 nan 8.150 nan 0.000 0.402 318 G N 0.407 109.339 108.800 0.220 0.000 2.733 318 G HA2 0.690 4.673 3.960 0.037 0.000 0.288 318 G HA3 0.690 4.673 3.960 0.037 0.000 0.288 318 G C -1.573 173.463 174.900 0.227 0.000 1.373 318 G CA -0.518 44.686 45.100 0.173 0.000 0.895 318 G HN 0.730 nan 8.290 nan 0.000 0.479 319 H N -1.147 118.018 119.070 0.159 0.000 2.797 319 H HA 0.662 5.239 4.556 0.036 0.000 0.372 319 H C -1.472 173.903 175.328 0.078 0.000 1.168 319 H CA -1.231 54.931 56.048 0.191 0.000 1.163 319 H CB 1.941 31.785 29.762 0.137 0.000 1.778 319 H HN 0.306 nan 8.280 nan 0.000 0.551 320 F N 0.827 120.930 119.950 0.255 0.000 2.529 320 F HA 0.377 4.925 4.527 0.036 0.000 0.320 320 F C -0.159 175.702 175.800 0.102 0.000 1.118 320 F CA -0.643 57.410 58.000 0.088 0.000 0.915 320 F CB 1.606 40.650 39.000 0.072 0.000 1.161 320 F HN 0.149 nan 8.300 nan 0.000 0.445 321 K N 3.709 124.221 120.400 0.187 0.000 2.394 321 K HA 0.659 5.001 4.320 0.037 0.000 0.260 321 K C -1.370 175.270 176.600 0.066 0.000 0.967 321 K CA -0.644 55.722 56.287 0.133 0.000 0.855 321 K CB 2.151 34.699 32.500 0.080 0.000 1.101 321 K HN 0.289 nan 8.250 nan 0.000 0.433 322 V N 2.471 122.424 119.914 0.065 0.000 2.459 322 V HA 0.349 4.491 4.120 0.037 0.000 0.295 322 V C 0.262 176.386 176.094 0.051 0.000 1.029 322 V CA -0.840 61.430 62.300 -0.051 0.000 0.874 322 V CB 1.652 33.334 31.823 -0.236 0.000 0.985 322 V HN 0.902 nan 8.190 nan 0.000 0.438 323 T N 1.018 115.591 114.554 0.032 0.000 2.934 323 T HA 0.923 5.295 4.350 0.037 0.000 0.283 323 T C 0.183 174.927 174.700 0.074 0.000 1.005 323 T CA 0.087 62.224 62.100 0.062 0.000 1.041 323 T CB 1.772 70.670 68.868 0.050 0.000 1.042 323 T HN 1.721 nan 8.240 nan 0.000 0.505 324 G N 0.230 109.084 108.800 0.090 0.000 2.359 324 G HA2 0.213 4.195 3.960 0.037 0.000 0.303 324 G HA3 0.213 4.195 3.960 0.037 0.000 0.303 324 G C -1.505 173.467 174.900 0.121 0.000 1.293 324 G CA -0.851 44.305 45.100 0.093 0.000 0.964 324 G HN 0.983 nan 8.290 nan 0.000 0.531 325 E N -0.040 120.226 120.200 0.110 0.000 2.249 325 E HA 0.331 4.703 4.350 0.037 0.000 0.280 325 E C -0.173 176.530 176.600 0.172 0.000 1.016 325 E CA -0.900 55.581 56.400 0.136 0.000 0.830 325 E CB 0.834 30.590 29.700 0.094 0.000 1.081 325 E HN 0.552 nan 8.360 nan 0.000 0.395 326 W N 5.112 126.442 121.300 0.051 0.000 2.216 326 W HA 0.085 4.767 4.660 0.037 0.000 0.326 326 W C -0.558 175.992 176.519 0.051 0.000 1.319 326 W CA -0.235 57.143 57.345 0.055 0.000 1.213 326 W CB 0.819 30.304 29.460 0.042 0.000 1.171 326 W HN 0.494 nan 8.180 nan 0.000 0.557 327 N N 4.549 122.837 118.700 -0.687 0.000 2.546 327 N HA 0.028 4.790 4.740 0.037 0.000 0.238 327 N C 0.420 175.653 175.510 -0.462 0.000 0.984 327 N CA -0.059 52.739 53.050 -0.421 0.000 0.935 327 N CB 0.549 38.840 38.487 -0.327 0.000 1.122 327 N HN 0.355 nan 8.380 nan 0.000 0.510 328 D N 1.667 122.037 120.400 -0.051 0.000 2.310 328 D HA -0.146 4.516 4.640 0.037 0.000 0.212 328 D C 0.735 177.070 176.300 0.058 0.000 0.965 328 D CA 0.818 54.903 54.000 0.141 0.000 0.879 328 D CB 0.394 41.323 40.800 0.215 0.000 0.921 328 D HN 0.648 nan 8.370 nan 0.000 0.510 329 D N -0.144 120.250 120.400 -0.009 0.000 2.117 329 D HA -0.119 4.543 4.640 0.037 0.000 0.198 329 D C 1.954 178.244 176.300 -0.017 0.000 0.982 329 D CA 0.447 54.444 54.000 -0.004 0.000 0.828 329 D CB 0.107 40.897 40.800 -0.015 0.000 0.967 329 D HN -0.034 nan 8.370 nan 0.000 0.464 330 L N -0.356 120.822 121.223 -0.075 0.000 2.056 330 L HA 0.220 4.582 4.340 0.037 0.000 0.207 330 L C 0.901 177.760 176.870 -0.018 0.000 1.078 330 L CA 1.214 56.010 54.840 -0.074 0.000 0.749 330 L CB -0.361 41.602 42.059 -0.159 0.000 0.901 330 L HN 0.230 nan 8.230 nan 0.000 0.433 331 M N -1.958 117.643 119.600 0.002 0.000 2.414 331 M HA 0.380 4.882 4.480 0.037 0.000 0.287 331 M C -1.343 175.191 176.300 0.390 0.000 1.181 331 M CA -0.140 55.272 55.300 0.187 0.000 0.933 331 M CB 2.086 34.845 32.600 0.265 0.000 1.732 331 M HN -0.111 nan 8.290 nan 0.000 0.486 332 T N 1.401 116.131 114.554 0.293 0.000 3.012 332 T HA 0.381 4.753 4.350 0.037 0.000 0.330 332 T C -1.672 173.110 174.700 0.138 0.000 1.321 332 T CA -0.400 61.858 62.100 0.264 0.000 1.067 332 T CB 1.834 70.827 68.868 0.210 0.000 1.235 332 T HN 0.678 nan 8.240 nan 0.000 0.479 333 S N 3.151 118.895 115.700 0.074 0.000 2.400 333 S HA 0.351 4.843 4.470 0.037 0.000 0.295 333 S C 1.419 176.036 174.600 0.028 0.000 1.113 333 S CA -0.659 57.558 58.200 0.029 0.000 1.064 333 S CB 0.012 63.199 63.200 -0.021 0.000 0.990 333 S HN 0.540 nan 8.310 nan 0.000 0.502 334 V N 5.513 125.447 119.914 0.034 0.000 2.323 334 V HA 0.027 4.169 4.120 0.037 0.000 0.244 334 V C 0.577 176.679 176.094 0.015 0.000 1.041 334 V CA 1.006 63.323 62.300 0.028 0.000 1.025 334 V CB -0.182 31.659 31.823 0.030 0.000 0.656 334 V HN 0.701 nan 8.190 nan 0.000 0.451 335 V N 1.843 121.763 119.914 0.010 0.000 2.409 335 V HA 0.349 4.491 4.120 0.037 0.000 0.290 335 V C -0.133 175.958 176.094 -0.004 0.000 1.017 335 V CA -1.153 61.149 62.300 0.003 0.000 0.841 335 V CB 1.636 33.462 31.823 0.004 0.000 1.003 335 V HN 0.231 nan 8.190 nan 0.000 0.426 336 K N 4.097 124.490 120.400 -0.011 0.000 2.414 336 K HA 0.243 4.585 4.320 0.037 0.000 0.272 336 K C -2.299 174.291 176.600 -0.017 0.000 0.993 336 K CA -1.514 54.761 56.287 -0.020 0.000 0.964 336 K CB 0.240 32.723 32.500 -0.027 0.000 0.925 336 K HN 0.362 nan 8.250 nan 0.000 0.487 337 P HA -0.001 nan 4.420 nan 0.000 0.260 337 P C -1.095 176.196 177.300 -0.016 0.000 1.185 337 P CA 0.569 63.658 63.100 -0.017 0.000 0.763 337 P CB 0.478 32.166 31.700 -0.021 0.000 0.776 338 A N 2.528 125.341 122.820 -0.012 0.000 2.609 338 A HA 0.577 4.919 4.320 0.037 0.000 0.291 338 A C -0.404 177.175 177.584 -0.009 0.000 1.096 338 A CA -0.585 51.446 52.037 -0.011 0.000 0.684 338 A CB 0.925 19.919 19.000 -0.010 0.000 1.282 338 A HN 0.282 nan 8.150 nan 0.000 0.412 339 S N 1.175 116.870 115.700 -0.008 0.000 2.544 339 S HA 0.242 4.734 4.470 0.037 0.000 0.290 339 S C 0.843 175.440 174.600 -0.006 0.000 1.276 339 S CA 0.137 58.333 58.200 -0.007 0.000 1.075 339 S CB -0.322 62.874 63.200 -0.007 0.000 0.849 339 S HN 0.554 nan 8.310 nan 0.000 0.494 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.502 4.480 0.037 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411